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 3io6_1_A DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN 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 ASGRQTVDAA LAAAQTNAAA MATLEKLMKA FESLKSFQXX XXXXXXXXXX DATA SEQUENCE XXXQPPPPPP XPPPPQ 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 0.000 176.567 176.600 -0.054 0.000 0.988 1 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 1 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 2 I N 1.533 122.067 120.570 -0.060 0.000 3.941 2 I HA 0.109 4.279 4.170 0.001 0.000 0.335 2 I C 0.503 176.590 176.117 -0.049 0.000 1.402 2 I CA 0.063 61.323 61.300 -0.068 0.000 1.112 2 I CB 0.434 38.380 38.000 -0.091 0.000 1.043 2 I HN 0.457 nan 8.210 nan 0.000 0.395 3 E N 1.547 121.725 120.200 -0.036 0.000 2.476 3 E HA -0.290 4.060 4.350 0.001 0.000 0.251 3 E C 0.280 176.868 176.600 -0.020 0.000 1.130 3 E CA 0.531 56.916 56.400 -0.025 0.000 0.736 3 E CB -1.294 28.394 29.700 -0.020 0.000 1.298 3 E HN 0.721 nan 8.360 nan 0.000 0.400 4 E N -0.177 120.010 120.200 -0.022 0.000 0.853 4 E HA -0.177 4.173 4.350 0.001 0.000 0.299 4 E C 0.778 177.376 176.600 -0.004 0.000 0.552 4 E CA 1.223 57.615 56.400 -0.013 0.000 1.062 4 E CB -0.895 28.798 29.700 -0.011 0.000 0.733 4 E HN 0.621 nan 8.360 nan 0.000 0.318 5 G N 3.075 111.875 108.800 0.000 0.000 2.731 5 G HA2 -0.101 3.859 3.960 0.001 0.000 0.219 5 G HA3 -0.101 3.859 3.960 0.001 0.000 0.219 5 G C -0.460 174.449 174.900 0.016 0.000 0.989 5 G CA -0.084 45.023 45.100 0.012 0.000 0.871 5 G HN 0.622 nan 8.290 nan 0.000 0.591 6 K N -0.643 119.759 120.400 0.002 0.000 2.578 6 K HA 0.817 5.138 4.320 0.001 0.000 0.287 6 K C -1.589 174.979 176.600 -0.053 0.000 1.010 6 K CA -1.216 55.066 56.287 -0.009 0.000 0.889 6 K CB 1.345 33.836 32.500 -0.015 0.000 1.514 6 K HN 0.087 nan 8.250 nan 0.000 0.424 7 L N 1.936 123.096 121.223 -0.104 0.000 2.349 7 L HA 0.537 4.878 4.340 0.001 0.000 0.278 7 L C -1.124 175.649 176.870 -0.161 0.000 0.996 7 L CA -1.302 53.428 54.840 -0.184 0.000 0.825 7 L CB 2.039 43.876 42.059 -0.369 0.000 1.243 7 L HN 0.540 nan 8.230 nan 0.000 0.412 8 V N 6.059 125.896 119.914 -0.128 0.000 2.357 8 V HA 0.553 4.674 4.120 0.001 0.000 0.284 8 V C -0.347 175.708 176.094 -0.065 0.000 1.018 8 V CA -0.192 62.063 62.300 -0.074 0.000 0.841 8 V CB 1.479 33.265 31.823 -0.062 0.000 0.991 8 V HN 0.568 nan 8.190 nan 0.000 0.437 9 I N 6.841 127.447 120.570 0.059 0.000 2.404 9 I HA 0.458 4.628 4.170 0.001 0.000 0.293 9 I C -1.040 175.348 176.117 0.452 0.000 0.992 9 I CA -0.466 60.945 61.300 0.185 0.000 1.149 9 I CB 1.822 39.954 38.000 0.220 0.000 1.315 9 I HN 0.553 nan 8.210 nan 0.000 0.446 10 W N 7.483 128.883 121.300 0.166 0.000 2.376 10 W HA 0.660 5.320 4.660 0.001 0.000 0.312 10 W C -0.431 176.268 176.519 0.300 0.000 1.060 10 W CA -0.944 56.500 57.345 0.166 0.000 1.221 10 W CB 1.208 30.721 29.460 0.088 0.000 1.281 10 W HN 0.195 nan 8.180 nan 0.000 0.456 11 I N 3.815 124.635 120.570 0.416 0.000 2.722 11 I HA 0.268 4.439 4.170 0.001 0.000 0.295 11 I C -0.163 176.097 176.117 0.238 0.000 1.161 11 I CA -0.843 60.675 61.300 0.363 0.000 1.032 11 I CB 1.573 39.694 38.000 0.203 0.000 1.244 11 I HN 0.213 nan 8.210 nan 0.000 0.421 12 N N 4.000 122.870 118.700 0.283 0.000 2.395 12 N HA 0.103 4.844 4.740 0.001 0.000 0.246 12 N C 1.082 176.621 175.510 0.049 0.000 1.246 12 N CA 1.232 54.415 53.050 0.222 0.000 0.879 12 N CB 1.582 40.234 38.487 0.274 0.000 1.098 12 N HN 0.790 nan 8.380 nan 0.000 0.444 13 G N 2.008 110.788 108.800 -0.033 0.000 2.469 13 G HA2 -0.317 3.644 3.960 0.001 0.000 0.219 13 G HA3 -0.317 3.644 3.960 0.001 0.000 0.219 13 G C 0.950 175.796 174.900 -0.089 0.000 1.150 13 G CA 1.274 46.234 45.100 -0.232 0.000 0.763 13 G HN 0.845 nan 8.290 nan 0.000 0.561 14 D N 0.446 120.831 120.400 -0.023 0.000 2.264 14 D HA 0.007 4.648 4.640 0.001 0.000 0.208 14 D C 1.160 177.472 176.300 0.020 0.000 0.966 14 D CA 0.585 54.583 54.000 -0.002 0.000 0.864 14 D CB -0.105 40.683 40.800 -0.021 0.000 0.933 14 D HN 0.136 nan 8.370 nan 0.000 0.499 15 K N 0.189 120.605 120.400 0.027 0.000 2.202 15 K HA 0.470 4.791 4.320 0.001 0.000 0.264 15 K C 0.729 177.375 176.600 0.077 0.000 1.010 15 K CA -0.009 56.294 56.287 0.026 0.000 0.940 15 K CB 1.160 33.664 32.500 0.006 0.000 0.983 15 K HN 0.053 nan 8.250 nan 0.000 0.475 16 G N 3.204 112.019 108.800 0.025 0.000 2.789 16 G HA2 -0.032 3.928 3.960 0.001 0.000 0.281 16 G HA3 -0.032 3.928 3.960 0.001 0.000 0.281 16 G C 0.525 175.424 174.900 -0.002 0.000 0.708 16 G CA 0.112 45.210 45.100 -0.004 0.000 2.067 16 G HN 0.804 nan 8.290 nan 0.000 0.554 17 Y N 0.524 120.792 120.300 -0.055 0.000 2.243 17 Y HA -0.057 4.494 4.550 0.001 0.000 0.293 17 Y C 2.170 178.072 175.900 0.003 0.000 1.124 17 Y CA 1.057 59.141 58.100 -0.028 0.000 1.159 17 Y CB -0.358 38.104 38.460 0.003 0.000 1.008 17 Y HN 0.363 nan 8.280 nan 0.000 0.527 18 N N 0.887 119.188 118.700 -0.664 0.000 2.192 18 N HA -0.134 4.607 4.740 0.001 0.000 0.188 18 N C 2.028 177.444 175.510 -0.156 0.000 1.013 18 N CA 1.569 54.360 53.050 -0.432 0.000 0.863 18 N CB -0.483 37.725 38.487 -0.465 0.000 0.990 18 N HN 0.628 nan 8.380 nan 0.000 0.430 19 G N 0.568 109.297 108.800 -0.118 0.000 2.403 19 G HA2 -0.160 3.801 3.960 0.001 0.000 0.216 19 G HA3 -0.160 3.801 3.960 0.001 0.000 0.216 19 G C 1.416 176.315 174.900 -0.002 0.000 1.154 19 G CA 0.188 45.259 45.100 -0.048 0.000 0.784 19 G HN 0.165 nan 8.290 nan 0.000 0.538 20 L N 1.429 122.657 121.223 0.009 0.000 2.046 20 L HA 0.160 4.500 4.340 0.001 0.000 0.208 20 L C 3.038 179.991 176.870 0.138 0.000 1.077 20 L CA 2.051 56.932 54.840 0.070 0.000 0.747 20 L CB -0.596 41.483 42.059 0.034 0.000 0.896 20 L HN 0.221 nan 8.230 nan 0.000 0.432 21 A N -0.924 121.960 122.820 0.107 0.000 1.978 21 A HA -0.187 4.133 4.320 0.001 0.000 0.220 21 A C 2.125 179.768 177.584 0.099 0.000 1.170 21 A CA 1.650 53.752 52.037 0.109 0.000 0.636 21 A CB -0.535 18.525 19.000 0.099 0.000 0.810 21 A HN 0.547 nan 8.150 nan 0.000 0.448 22 E N -0.103 120.141 120.200 0.074 0.000 2.110 22 E HA -0.122 4.229 4.350 0.001 0.000 0.193 22 E C 2.115 178.783 176.600 0.114 0.000 0.988 22 E CA 1.477 57.920 56.400 0.071 0.000 0.804 22 E CB -0.481 29.242 29.700 0.039 0.000 0.745 22 E HN 0.459 nan 8.360 nan 0.000 0.458 23 V N 0.531 120.533 119.914 0.147 0.000 2.667 23 V HA -0.078 4.042 4.120 0.001 0.000 0.252 23 V C 2.325 178.637 176.094 0.363 0.000 1.065 23 V CA 1.600 64.024 62.300 0.207 0.000 1.083 23 V CB -0.749 31.161 31.823 0.145 0.000 0.692 23 V HN 0.274 nan 8.190 nan 0.000 0.468 24 G N 0.056 109.058 108.800 0.335 0.000 2.421 24 G HA2 -0.236 3.724 3.960 0.001 0.000 0.217 24 G HA3 -0.236 3.724 3.960 0.001 0.000 0.217 24 G C 1.585 176.598 174.900 0.188 0.000 1.143 24 G CA 0.852 46.096 45.100 0.241 0.000 0.784 24 G HN 0.478 nan 8.290 nan 0.000 0.541 25 K N 0.709 121.198 120.400 0.149 0.000 2.062 25 K HA 0.011 4.331 4.320 0.001 0.000 0.205 25 K C 2.320 178.988 176.600 0.112 0.000 1.051 25 K CA 1.312 57.664 56.287 0.108 0.000 0.941 25 K CB -0.119 32.430 32.500 0.081 0.000 0.719 25 K HN 0.147 nan 8.250 nan 0.000 0.440 26 K N -0.027 120.457 120.400 0.140 0.000 2.057 26 K HA -0.116 4.204 4.320 0.001 0.000 0.207 26 K C 1.859 178.513 176.600 0.089 0.000 1.049 26 K CA 1.564 57.931 56.287 0.133 0.000 0.931 26 K CB -0.717 31.890 32.500 0.179 0.000 0.714 26 K HN 0.199 nan 8.250 nan 0.000 0.440 27 F N 1.547 121.442 119.950 -0.093 0.000 2.161 27 F HA -0.156 4.372 4.527 0.001 0.000 0.300 27 F C 2.078 177.773 175.800 -0.176 0.000 1.089 27 F CA 2.017 59.819 58.000 -0.331 0.000 1.282 27 F CB -0.163 38.739 39.000 -0.164 0.000 1.010 27 F HN 0.284 nan 8.300 nan 0.000 0.485 28 E N 0.079 120.303 120.200 0.040 0.000 2.047 28 E HA -0.231 4.119 4.350 0.001 0.000 0.191 28 E C 2.316 178.865 176.600 -0.085 0.000 0.987 28 E CA 0.940 57.331 56.400 -0.015 0.000 0.799 28 E CB -0.138 29.594 29.700 0.053 0.000 0.752 28 E HN 0.047 nan 8.360 nan 0.000 0.449 29 K N 0.873 121.246 120.400 -0.045 0.000 2.044 29 K HA -0.206 4.115 4.320 0.001 0.000 0.210 29 K C 1.563 178.121 176.600 -0.070 0.000 1.049 29 K CA 1.976 58.242 56.287 -0.035 0.000 0.927 29 K CB -0.341 32.160 32.500 0.001 0.000 0.713 29 K HN 0.171 nan 8.250 nan 0.000 0.443 30 D N -1.145 119.185 120.400 -0.118 0.000 2.103 30 D HA -0.081 4.559 4.640 0.001 0.000 0.199 30 D C 1.829 178.020 176.300 -0.181 0.000 0.978 30 D CA 1.992 55.923 54.000 -0.114 0.000 0.829 30 D CB -0.124 40.646 40.800 -0.050 0.000 0.981 30 D HN 0.465 nan 8.370 nan 0.000 0.464 31 T N -4.206 110.142 114.554 -0.342 0.000 3.015 31 T HA 0.362 4.713 4.350 0.001 0.000 0.250 31 T C 1.664 176.254 174.700 -0.183 0.000 1.057 31 T CA 0.612 62.522 62.100 -0.317 0.000 1.066 31 T CB 0.766 69.290 68.868 -0.575 0.000 0.959 31 T HN 0.197 nan 8.240 nan 0.000 0.488 32 G N 1.289 109.996 108.800 -0.156 0.000 2.131 32 G HA2 -0.146 3.815 3.960 0.001 0.000 0.223 32 G HA3 -0.146 3.815 3.960 0.001 0.000 0.223 32 G C -0.182 174.697 174.900 -0.035 0.000 0.990 32 G CA -0.058 44.999 45.100 -0.071 0.000 0.671 32 G HN 0.627 nan 8.290 nan 0.000 0.521 33 I N 1.235 121.790 120.570 -0.027 0.000 2.436 33 I HA 0.372 4.542 4.170 0.001 0.000 0.289 33 I C 0.488 176.675 176.117 0.117 0.000 1.010 33 I CA -1.009 60.330 61.300 0.064 0.000 1.098 33 I CB 1.708 39.791 38.000 0.138 0.000 1.266 33 I HN 0.211 nan 8.210 nan 0.000 0.434 34 K N 5.982 126.420 120.400 0.065 0.000 2.276 34 K HA 0.583 4.904 4.320 0.001 0.000 0.283 34 K C -1.052 175.555 176.600 0.011 0.000 1.044 34 K CA -0.593 55.721 56.287 0.046 0.000 0.944 34 K CB 1.278 33.793 32.500 0.025 0.000 1.012 34 K HN 0.292 nan 8.250 nan 0.000 0.472 35 V N 2.845 122.751 119.914 -0.012 0.000 2.417 35 V HA 0.252 4.373 4.120 0.001 0.000 0.291 35 V C -0.342 175.719 176.094 -0.055 0.000 1.024 35 V CA -0.810 61.418 62.300 -0.121 0.000 0.861 35 V CB 1.479 33.127 31.823 -0.293 0.000 0.985 35 V HN 0.906 nan 8.190 nan 0.000 0.436 36 T N 3.735 118.263 114.554 -0.043 0.000 2.794 36 T HA 0.601 4.952 4.350 0.001 0.000 0.280 36 T C -0.339 174.403 174.700 0.070 0.000 0.987 36 T CA -0.529 61.587 62.100 0.028 0.000 0.993 36 T CB 1.816 70.710 68.868 0.043 0.000 0.939 36 T HN 0.342 nan 8.240 nan 0.000 0.449 37 V N 3.723 123.712 119.914 0.124 0.000 2.326 37 V HA 0.352 4.472 4.120 0.001 0.000 0.281 37 V C -0.094 176.114 176.094 0.191 0.000 1.015 37 V CA -0.675 61.741 62.300 0.192 0.000 0.823 37 V CB 0.816 32.774 31.823 0.225 0.000 1.009 37 V HN 0.864 nan 8.190 nan 0.000 0.436 38 E N 3.051 123.366 120.200 0.191 0.000 2.195 38 E HA 0.578 4.929 4.350 0.001 0.000 0.271 38 E C -0.928 175.580 176.600 -0.154 0.000 0.923 38 E CA -0.790 55.602 56.400 -0.014 0.000 0.790 38 E CB 1.801 31.540 29.700 0.064 0.000 1.155 38 E HN 0.939 nan 8.360 nan 0.000 0.402 39 H N -0.377 118.507 119.070 -0.310 0.000 2.348 39 H HA 0.358 4.915 4.556 0.001 0.000 0.232 39 H C -2.692 172.407 175.328 -0.382 0.000 1.419 39 H CA -2.481 53.350 56.048 -0.361 0.000 1.416 39 H CB -0.325 29.176 29.762 -0.436 0.000 1.510 39 H HN 0.200 nan 8.280 nan 0.000 0.507 40 P HA 0.108 nan 4.420 nan 0.000 0.274 40 P C -0.086 177.034 177.300 -0.300 0.000 1.237 40 P CA -0.365 62.446 63.100 -0.482 0.000 0.793 40 P CB 1.220 32.487 31.700 -0.721 0.000 0.977 41 D N 1.559 121.841 120.400 -0.196 0.000 2.443 41 D HA -0.020 4.620 4.640 0.001 0.000 0.239 41 D C 0.247 176.468 176.300 -0.132 0.000 1.136 41 D CA 0.330 54.260 54.000 -0.116 0.000 0.879 41 D CB 0.321 41.073 40.800 -0.081 0.000 1.195 41 D HN 0.361 nan 8.370 nan 0.000 0.443 42 K N 1.246 121.593 120.400 -0.088 0.000 3.777 42 K HA -0.218 4.103 4.320 0.001 0.000 0.276 42 K C 1.224 177.722 176.600 -0.171 0.000 0.877 42 K CA -0.103 56.120 56.287 -0.106 0.000 0.724 42 K CB -1.425 31.030 32.500 -0.076 0.000 1.589 42 K HN 0.366 nan 8.250 nan 0.000 0.444 43 L N -0.469 120.617 121.223 -0.228 0.000 2.201 43 L HA -0.109 4.232 4.340 0.001 0.000 0.212 43 L C 2.211 178.977 176.870 -0.173 0.000 1.105 43 L CA 1.516 56.222 54.840 -0.223 0.000 0.775 43 L CB -0.420 41.510 42.059 -0.215 0.000 0.913 43 L HN 0.391 nan 8.230 nan 0.000 0.440 44 E N 0.042 119.955 120.200 -0.479 0.000 2.478 44 E HA -0.163 4.188 4.350 0.001 0.000 0.198 44 E C 1.145 177.687 176.600 -0.097 0.000 1.046 44 E CA 0.842 56.952 56.400 -0.484 0.000 0.870 44 E CB -0.168 28.792 29.700 -1.234 0.000 0.818 44 E HN 0.669 nan 8.360 nan 0.000 0.527 45 E N 1.112 121.262 120.200 -0.084 0.000 2.244 45 E HA 0.109 4.460 4.350 0.001 0.000 0.196 45 E C 1.796 178.405 176.600 0.014 0.000 0.939 45 E CA 0.289 56.681 56.400 -0.015 0.000 0.884 45 E CB 0.092 29.769 29.700 -0.039 0.000 0.850 45 E HN 0.264 nan 8.360 nan 0.000 0.481 46 K N 0.336 120.750 120.400 0.024 0.000 2.103 46 K HA -0.056 4.265 4.320 0.001 0.000 0.204 46 K C 2.032 178.729 176.600 0.160 0.000 1.052 46 K CA 0.644 56.977 56.287 0.076 0.000 0.945 46 K CB -0.192 32.343 32.500 0.059 0.000 0.722 46 K HN -0.013 nan 8.250 nan 0.000 0.443 47 F N 2.826 122.815 119.950 0.065 0.000 2.043 47 F HA -0.155 4.372 4.527 0.001 0.000 0.297 47 F C -1.195 174.473 175.800 -0.220 0.000 1.121 47 F CA 1.265 59.238 58.000 -0.045 0.000 1.199 47 F CB -0.992 37.900 39.000 -0.181 0.000 0.968 47 F HN -0.011 nan 8.300 nan 0.000 0.478 48 P HA -0.110 nan 4.420 nan 0.000 0.226 48 P C 1.152 178.284 177.300 -0.280 0.000 1.153 48 P CA 1.167 64.026 63.100 -0.402 0.000 0.777 48 P CB -0.034 31.597 31.700 -0.115 0.000 0.794 49 Q N -0.631 119.060 119.800 -0.182 0.000 2.137 49 Q HA -0.060 4.281 4.340 0.001 0.000 0.198 49 Q C 1.990 177.896 176.000 -0.156 0.000 0.960 49 Q CA 1.239 56.965 55.803 -0.127 0.000 0.847 49 Q CB -0.993 27.707 28.738 -0.063 0.000 0.915 49 Q HN 0.255 nan 8.270 nan 0.000 0.448 50 V N -3.709 116.086 119.914 -0.198 0.000 2.949 50 V HA 0.315 4.435 4.120 0.001 0.000 0.245 50 V C 1.944 177.840 176.094 -0.329 0.000 1.086 50 V CA 0.862 63.041 62.300 -0.203 0.000 1.097 50 V CB -0.755 30.998 31.823 -0.117 0.000 0.762 50 V HN 0.126 nan 8.190 nan 0.000 0.470 51 A N 1.259 123.738 122.820 -0.568 0.000 1.940 51 A HA 0.007 4.328 4.320 0.001 0.000 0.219 51 A C 2.496 179.833 177.584 -0.412 0.000 1.176 51 A CA 2.477 54.112 52.037 -0.668 0.000 0.631 51 A CB -1.062 17.160 19.000 -1.297 0.000 0.814 51 A HN 0.981 nan 8.150 nan 0.000 0.446 52 A N -0.061 122.552 122.820 -0.345 0.000 1.873 52 A HA -0.197 4.123 4.320 0.001 0.000 0.218 52 A C 2.384 179.869 177.584 -0.166 0.000 1.193 52 A CA 2.770 54.677 52.037 -0.216 0.000 0.629 52 A CB -1.582 17.317 19.000 -0.169 0.000 0.826 52 A HN 0.879 nan 8.150 nan 0.000 0.447 53 T N -3.746 110.712 114.554 -0.161 0.000 3.113 53 T HA 0.350 4.700 4.350 0.001 0.000 0.263 53 T C 1.368 175.994 174.700 -0.123 0.000 1.143 53 T CA 1.142 63.170 62.100 -0.120 0.000 1.090 53 T CB -0.267 68.540 68.868 -0.102 0.000 0.922 53 T HN 1.887 nan 8.240 nan 0.000 0.521 54 G N 0.974 109.677 108.800 -0.160 0.000 2.132 54 G HA2 -0.157 3.803 3.960 0.001 0.000 0.228 54 G HA3 -0.157 3.803 3.960 0.001 0.000 0.228 54 G C -0.432 174.376 174.900 -0.153 0.000 1.000 54 G CA 0.030 45.041 45.100 -0.149 0.000 0.693 54 G HN 0.584 nan 8.290 nan 0.000 0.515 55 D N -0.324 119.966 120.400 -0.184 0.000 2.592 55 D HA 0.705 5.346 4.640 0.001 0.000 0.259 55 D C 0.953 177.095 176.300 -0.264 0.000 1.144 55 D CA 0.830 54.722 54.000 -0.179 0.000 1.080 55 D CB 1.350 42.071 40.800 -0.133 0.000 1.225 55 D HN 1.355 nan 8.370 nan 0.000 0.619 56 G N 0.223 108.855 108.800 -0.280 0.000 2.582 56 G HA2 -0.104 3.856 3.960 0.001 0.000 0.222 56 G HA3 -0.104 3.856 3.960 0.001 0.000 0.222 56 G C -2.761 171.806 174.900 -0.554 0.000 1.311 56 G CA -0.773 44.025 45.100 -0.505 0.000 0.915 56 G HN 0.427 nan 8.290 nan 0.000 0.528 57 P HA 0.316 nan 4.420 nan 0.000 0.275 57 P C -0.153 176.966 177.300 -0.301 0.000 1.266 57 P CA -0.001 62.699 63.100 -0.667 0.000 0.793 57 P CB 0.846 31.967 31.700 -0.965 0.000 1.074 58 D N -0.659 119.613 120.400 -0.213 0.000 2.324 58 D HA 0.171 4.811 4.640 0.001 0.000 0.212 58 D C 0.509 176.748 176.300 -0.102 0.000 0.984 58 D CA 1.016 54.938 54.000 -0.130 0.000 0.885 58 D CB 0.566 41.296 40.800 -0.117 0.000 0.996 58 D HN 0.301 nan 8.370 nan 0.000 0.505 59 I N 1.360 121.865 120.570 -0.108 0.000 2.499 59 I HA 0.319 4.490 4.170 0.001 0.000 0.288 59 I C -0.916 175.152 176.117 -0.082 0.000 1.048 59 I CA -0.749 60.489 61.300 -0.103 0.000 1.062 59 I CB 3.147 41.111 38.000 -0.060 0.000 1.238 59 I HN -0.215 nan 8.210 nan 0.000 0.426 60 I N 5.924 126.388 120.570 -0.177 0.000 2.389 60 I HA 0.465 4.636 4.170 0.001 0.000 0.288 60 I C -1.338 174.846 176.117 0.112 0.000 0.999 60 I CA -0.292 60.974 61.300 -0.057 0.000 1.129 60 I CB 0.847 38.550 38.000 -0.495 0.000 1.288 60 I HN 0.309 nan 8.210 nan 0.000 0.444 61 F N 8.175 128.323 119.950 0.329 0.000 2.411 61 F HA 0.471 4.999 4.527 0.001 0.000 0.355 61 F C -0.240 175.836 175.800 0.460 0.000 1.117 61 F CA 0.115 58.326 58.000 0.351 0.000 1.139 61 F CB 0.845 39.999 39.000 0.256 0.000 1.120 61 F HN 0.461 nan 8.300 nan 0.000 0.493 62 W N 1.876 123.290 121.300 0.190 0.000 2.989 62 W HA 0.583 5.243 4.660 0.001 0.000 0.344 62 W C -1.412 174.937 176.519 -0.284 0.000 1.233 62 W CA -1.407 55.948 57.345 0.017 0.000 1.187 62 W CB 1.529 31.086 29.460 0.162 0.000 1.443 62 W HN 0.490 nan 8.180 nan 0.000 0.573 63 A N 1.717 124.160 122.820 -0.627 0.000 2.524 63 A HA 0.071 4.391 4.320 0.001 0.000 0.250 63 A C 0.947 178.297 177.584 -0.389 0.000 1.078 63 A CA 1.037 52.810 52.037 -0.440 0.000 0.761 63 A CB -0.293 18.408 19.000 -0.498 0.000 1.012 63 A HN 0.814 nan 8.150 nan 0.000 0.500 64 H N 1.732 120.552 119.070 -0.417 0.000 2.466 64 H HA -0.253 4.303 4.556 0.001 0.000 0.297 64 H C 1.075 176.317 175.328 -0.143 0.000 1.113 64 H CA 2.093 57.910 56.048 -0.386 0.000 1.273 64 H CB -0.395 29.255 29.762 -0.187 0.000 1.371 64 H HN 0.777 nan 8.280 nan 0.000 0.528 65 D N 0.166 120.036 120.400 -0.884 0.000 2.117 65 D HA -0.226 4.414 4.640 0.001 0.000 0.197 65 D C 2.184 178.349 176.300 -0.225 0.000 0.987 65 D CA 1.149 54.821 54.000 -0.548 0.000 0.829 65 D CB -0.193 40.322 40.800 -0.475 0.000 0.961 65 D HN 0.259 nan 8.370 nan 0.000 0.460 66 R N -0.785 119.620 120.500 -0.158 0.000 2.189 66 R HA 0.037 4.377 4.340 0.001 0.000 0.218 66 R C 1.381 177.465 176.300 -0.359 0.000 1.074 66 R CA 0.565 56.554 56.100 -0.185 0.000 0.991 66 R CB -0.701 29.588 30.300 -0.018 0.000 0.883 66 R HN 0.162 nan 8.270 nan 0.000 0.457 67 F N -0.470 119.253 119.950 -0.378 0.000 2.451 67 F HA 0.143 4.670 4.527 0.001 0.000 0.299 67 F C 2.171 177.804 175.800 -0.279 0.000 1.101 67 F CA 0.854 58.694 58.000 -0.268 0.000 1.436 67 F CB -1.055 37.935 39.000 -0.016 0.000 1.074 67 F HN 0.180 nan 8.300 nan 0.000 0.553 68 G N 0.049 108.788 108.800 -0.103 0.000 2.459 68 G HA2 -0.219 3.741 3.960 0.001 0.000 0.217 68 G HA3 -0.219 3.741 3.960 0.001 0.000 0.217 68 G C 2.094 176.735 174.900 -0.431 0.000 1.183 68 G CA 0.856 45.779 45.100 -0.295 0.000 0.776 68 G HN 0.466 nan 8.290 nan 0.000 0.552 69 G N -0.746 107.921 108.800 -0.222 0.000 2.443 69 G HA2 -0.093 3.868 3.960 0.001 0.000 0.219 69 G HA3 -0.093 3.868 3.960 0.001 0.000 0.219 69 G C 1.601 176.518 174.900 0.029 0.000 1.131 69 G CA 0.872 45.911 45.100 -0.102 0.000 0.775 69 G HN 0.380 nan 8.290 nan 0.000 0.547 70 Y N 1.132 121.372 120.300 -0.099 0.000 2.153 70 Y HA 0.148 4.699 4.550 0.001 0.000 0.289 70 Y C 3.093 178.900 175.900 -0.155 0.000 1.127 70 Y CA -0.012 58.038 58.100 -0.084 0.000 1.131 70 Y CB -1.225 37.187 38.460 -0.080 0.000 0.995 70 Y HN 0.240 nan 8.280 nan 0.000 0.505 71 A N 0.134 122.890 122.820 -0.106 0.000 1.908 71 A HA -0.235 4.085 4.320 0.001 0.000 0.218 71 A C 2.248 179.751 177.584 -0.135 0.000 1.181 71 A CA 1.680 53.603 52.037 -0.190 0.000 0.627 71 A CB -0.668 18.087 19.000 -0.409 0.000 0.818 71 A HN 0.376 nan 8.150 nan 0.000 0.445 72 Q N 0.114 119.787 119.800 -0.213 0.000 2.045 72 Q HA -0.146 4.194 4.340 0.001 0.000 0.206 72 Q C 1.989 178.008 176.000 0.032 0.000 0.991 72 Q CA 1.984 57.791 55.803 0.006 0.000 0.851 72 Q CB -0.597 28.156 28.738 0.025 0.000 0.911 72 Q HN 0.606 nan 8.270 nan 0.000 0.418 73 S N -0.520 115.188 115.700 0.015 0.000 2.786 73 S HA 0.165 4.636 4.470 0.001 0.000 0.223 73 S C 1.055 175.644 174.600 -0.017 0.000 0.956 73 S CA 0.525 58.728 58.200 0.006 0.000 0.961 73 S CB -0.102 63.097 63.200 -0.001 0.000 0.784 73 S HN 0.624 nan 8.310 nan 0.000 0.519 74 G N 1.526 110.323 108.800 -0.006 0.000 2.187 74 G HA2 -0.305 3.655 3.960 0.001 0.000 0.261 74 G HA3 -0.305 3.655 3.960 0.001 0.000 0.261 74 G C 0.628 175.502 174.900 -0.042 0.000 1.000 74 G CA 0.681 45.773 45.100 -0.012 0.000 0.718 74 G HN 0.575 nan 8.290 nan 0.000 0.519 75 L N -1.129 120.057 121.223 -0.063 0.000 2.313 75 L HA 0.284 4.625 4.340 0.001 0.000 0.214 75 L C 1.598 178.438 176.870 -0.050 0.000 1.119 75 L CA 0.431 55.201 54.840 -0.117 0.000 0.809 75 L CB -0.188 41.733 42.059 -0.230 0.000 0.933 75 L HN 0.226 nan 8.230 nan 0.000 0.449 76 L N 0.140 121.346 121.223 -0.028 0.000 2.322 76 L HA 0.596 4.936 4.340 0.001 0.000 0.279 76 L C 0.154 177.012 176.870 -0.020 0.000 1.036 76 L CA -0.569 54.248 54.840 -0.040 0.000 0.807 76 L CB 1.531 43.532 42.059 -0.098 0.000 1.226 76 L HN -0.066 nan 8.230 nan 0.000 0.433 77 A N 1.955 124.766 122.820 -0.015 0.000 2.312 77 A HA 0.322 4.642 4.320 0.001 0.000 0.326 77 A C -0.181 177.412 177.584 0.015 0.000 1.172 77 A CA -0.535 51.504 52.037 0.003 0.000 0.821 77 A CB 0.817 19.821 19.000 0.006 0.000 1.166 77 A HN 0.780 nan 8.150 nan 0.000 0.493 78 E N 2.263 122.478 120.200 0.025 0.000 2.417 78 E HA 0.215 4.565 4.350 0.001 0.000 0.261 78 E C -0.240 176.375 176.600 0.026 0.000 1.000 78 E CA -0.216 56.203 56.400 0.031 0.000 0.919 78 E CB 0.139 29.860 29.700 0.035 0.000 0.955 78 E HN 0.543 nan 8.360 nan 0.000 0.455 79 I N 1.913 122.485 120.570 0.003 0.000 2.532 79 I HA 0.277 4.448 4.170 0.001 0.000 0.292 79 I C 0.158 176.289 176.117 0.023 0.000 1.014 79 I CA -0.583 60.714 61.300 -0.005 0.000 1.340 79 I CB 1.580 39.448 38.000 -0.220 0.000 1.422 79 I HN 0.403 nan 8.210 nan 0.000 0.528 80 T N 1.902 116.504 114.554 0.079 0.000 3.444 80 T HA 0.457 4.807 4.350 0.001 0.000 0.265 80 T C -2.306 172.463 174.700 0.115 0.000 1.537 80 T CA -1.231 60.910 62.100 0.068 0.000 1.530 80 T CB -0.372 68.529 68.868 0.054 0.000 0.958 80 T HN 0.584 nan 8.240 nan 0.000 0.684 81 P HA 0.313 nan 4.420 nan 0.000 0.286 81 P C -0.189 177.193 177.300 0.136 0.000 1.269 81 P CA -0.291 62.969 63.100 0.267 0.000 0.787 81 P CB 0.937 33.006 31.700 0.615 0.000 0.920 82 D N 1.953 122.432 120.400 0.132 0.000 2.354 82 D HA -0.061 4.580 4.640 0.001 0.000 0.238 82 D C 1.020 177.351 176.300 0.052 0.000 1.250 82 D CA -0.249 53.794 54.000 0.071 0.000 0.911 82 D CB 0.964 41.805 40.800 0.069 0.000 1.163 82 D HN 0.287 nan 8.370 nan 0.000 0.456 83 K N -0.167 120.234 120.400 0.002 0.000 2.209 83 K HA -0.135 4.185 4.320 0.001 0.000 0.204 83 K C 1.865 178.470 176.600 0.008 0.000 1.048 83 K CA 1.009 57.275 56.287 -0.036 0.000 0.940 83 K CB -0.312 32.166 32.500 -0.037 0.000 0.729 83 K HN 0.524 nan 8.250 nan 0.000 0.451 84 A N 0.644 123.501 122.820 0.061 0.000 1.877 84 A HA -0.181 4.139 4.320 0.001 0.000 0.216 84 A C 1.875 179.547 177.584 0.146 0.000 1.186 84 A CA 1.283 53.372 52.037 0.087 0.000 0.620 84 A CB -0.667 18.388 19.000 0.092 0.000 0.822 84 A HN 0.479 nan 8.150 nan 0.000 0.443 85 F N 0.427 120.411 119.950 0.056 0.000 2.558 85 F HA 0.017 4.544 4.527 0.001 0.000 0.298 85 F C 2.228 178.157 175.800 0.214 0.000 1.119 85 F CA 1.150 59.222 58.000 0.121 0.000 1.451 85 F CB -0.135 38.948 39.000 0.138 0.000 1.091 85 F HN 0.291 nan 8.300 nan 0.000 0.563 86 Q N -0.188 119.620 119.800 0.014 0.000 2.123 86 Q HA -0.164 4.176 4.340 0.001 0.000 0.199 86 Q C 1.258 177.317 176.000 0.098 0.000 0.966 86 Q CA 1.537 57.293 55.803 -0.079 0.000 0.845 86 Q CB -0.202 28.245 28.738 -0.485 0.000 0.907 86 Q HN 0.332 nan 8.270 nan 0.000 0.439 87 D N 0.317 120.725 120.400 0.014 0.000 2.348 87 D HA -0.068 4.572 4.640 0.001 0.000 0.216 87 D C 1.428 177.715 176.300 -0.021 0.000 0.970 87 D CA 0.632 54.642 54.000 0.018 0.000 0.889 87 D CB 0.125 40.927 40.800 0.004 0.000 0.912 87 D HN 0.041 nan 8.370 nan 0.000 0.524 88 K N -0.239 120.124 120.400 -0.061 0.000 2.148 88 K HA 0.008 4.328 4.320 0.001 0.000 0.204 88 K C 0.808 177.315 176.600 -0.154 0.000 1.050 88 K CA 0.531 56.749 56.287 -0.114 0.000 0.942 88 K CB 0.261 32.653 32.500 -0.180 0.000 0.724 88 K HN 0.230 nan 8.250 nan 0.000 0.446 89 L N -0.230 120.921 121.223 -0.119 0.000 2.331 89 L HA 0.288 4.628 4.340 0.001 0.000 0.268 89 L C 0.097 176.914 176.870 -0.088 0.000 1.015 89 L CA -1.244 53.512 54.840 -0.140 0.000 0.807 89 L CB 0.256 42.154 42.059 -0.270 0.000 1.293 89 L HN -0.106 nan 8.230 nan 0.000 0.451 90 Y N 0.810 121.062 120.300 -0.081 0.000 2.480 90 Y HA 0.028 4.578 4.550 0.001 0.000 0.338 90 Y C -1.398 174.521 175.900 0.032 0.000 1.220 90 Y CA -0.904 57.203 58.100 0.013 0.000 1.430 90 Y CB 0.079 38.560 38.460 0.035 0.000 1.311 90 Y HN 0.420 nan 8.280 nan 0.000 0.575 91 P HA -0.195 nan 4.420 nan 0.000 0.216 91 P C 1.332 178.820 177.300 0.312 0.000 1.153 91 P CA 1.504 64.815 63.100 0.351 0.000 0.848 91 P CB -0.158 31.724 31.700 0.304 0.000 0.787 92 F N 0.121 120.175 119.950 0.173 0.000 2.451 92 F HA -0.042 4.485 4.527 0.001 0.000 0.299 92 F C 1.695 177.519 175.800 0.040 0.000 1.101 92 F CA 1.311 59.374 58.000 0.105 0.000 1.436 92 F CB -1.949 37.089 39.000 0.063 0.000 1.074 92 F HN -0.106 nan 8.300 nan 0.000 0.553 93 T N -3.722 110.373 114.554 -0.765 0.000 2.985 93 T HA -0.139 4.212 4.350 0.001 0.000 0.266 93 T C 1.428 175.898 174.700 -0.383 0.000 1.076 93 T CA 0.739 62.416 62.100 -0.706 0.000 1.135 93 T CB -1.051 67.337 68.868 -0.799 0.000 0.890 93 T HN 0.577 nan 8.240 nan 0.000 0.480 94 W N 1.900 123.131 121.300 -0.115 0.000 2.519 94 W HA 0.121 4.781 4.660 0.001 0.000 0.266 94 W C 1.486 178.016 176.519 0.019 0.000 1.253 94 W CA 0.033 57.361 57.345 -0.027 0.000 1.274 94 W CB -0.011 29.451 29.460 0.003 0.000 1.114 94 W HN 0.236 nan 8.180 nan 0.000 0.596 95 D N -0.304 120.222 120.400 0.211 0.000 2.317 95 D HA -0.050 4.590 4.640 0.001 0.000 0.211 95 D C 2.069 178.382 176.300 0.021 0.000 0.966 95 D CA 1.150 55.247 54.000 0.162 0.000 0.876 95 D CB -0.414 40.460 40.800 0.123 0.000 0.927 95 D HN 0.126 nan 8.370 nan 0.000 0.519 96 A N 0.232 123.027 122.820 -0.041 0.000 2.021 96 A HA 0.023 4.344 4.320 0.001 0.000 0.216 96 A C 1.425 179.046 177.584 0.061 0.000 1.163 96 A CA 0.546 52.503 52.037 -0.133 0.000 0.676 96 A CB 0.105 18.830 19.000 -0.457 0.000 0.818 96 A HN 0.162 nan 8.150 nan 0.000 0.453 97 V N -2.206 117.775 119.914 0.113 0.000 2.622 97 V HA 0.574 4.694 4.120 0.001 0.000 0.296 97 V C -0.157 176.102 176.094 0.275 0.000 1.174 97 V CA -0.578 61.849 62.300 0.212 0.000 1.391 97 V CB -0.733 31.185 31.823 0.158 0.000 1.553 97 V HN 0.345 nan 8.190 nan 0.000 0.581 98 R N 1.089 121.772 120.500 0.304 0.000 2.514 98 R HA 0.564 4.905 4.340 0.001 0.000 0.296 98 R C -2.246 174.277 176.300 0.372 0.000 1.012 98 R CA -0.638 55.645 56.100 0.304 0.000 0.897 98 R CB 2.264 32.734 30.300 0.284 0.000 1.184 98 R HN 0.546 nan 8.270 nan 0.000 0.440 99 Y N 4.047 124.454 120.300 0.178 0.000 2.391 99 Y HA 0.235 4.786 4.550 0.001 0.000 0.341 99 Y C -0.100 175.872 175.900 0.120 0.000 0.965 99 Y CA -0.708 57.490 58.100 0.163 0.000 1.067 99 Y CB 1.509 40.056 38.460 0.145 0.000 1.199 99 Y HN 0.765 nan 8.280 nan 0.000 0.450 100 N N 3.531 122.113 118.700 -0.198 0.000 2.708 100 N HA -0.214 4.526 4.740 0.001 0.000 0.249 100 N C 0.823 176.331 175.510 -0.004 0.000 1.097 100 N CA 1.594 54.586 53.050 -0.098 0.000 0.710 100 N CB -1.175 37.303 38.487 -0.015 0.000 1.032 100 N HN 1.287 nan 8.380 nan 0.000 0.551 101 G N -1.544 107.268 108.800 0.020 0.000 2.160 101 G HA2 -0.332 3.628 3.960 0.001 0.000 0.251 101 G HA3 -0.332 3.628 3.960 0.001 0.000 0.251 101 G C -0.091 174.844 174.900 0.058 0.000 1.008 101 G CA 0.833 45.951 45.100 0.031 0.000 0.724 101 G HN 0.391 nan 8.290 nan 0.000 0.514 102 K N -0.186 120.276 120.400 0.103 0.000 2.371 102 K HA 0.635 4.955 4.320 0.001 0.000 0.251 102 K C 0.316 177.000 176.600 0.140 0.000 0.934 102 K CA -1.040 55.309 56.287 0.102 0.000 0.798 102 K CB 1.334 33.893 32.500 0.098 0.000 1.204 102 K HN 0.160 nan 8.250 nan 0.000 0.427 103 L N 5.204 126.490 121.223 0.105 0.000 2.361 103 L HA 0.254 4.594 4.340 0.001 0.000 0.278 103 L C 0.899 177.831 176.870 0.103 0.000 1.113 103 L CA -0.192 54.725 54.840 0.128 0.000 0.849 103 L CB 0.049 42.161 42.059 0.088 0.000 1.155 103 L HN 0.524 nan 8.230 nan 0.000 0.452 104 I N 1.081 121.735 120.570 0.140 0.000 3.491 104 I HA 0.778 4.948 4.170 0.001 0.000 0.332 104 I C 0.065 176.254 176.117 0.120 0.000 1.565 104 I CA -0.210 61.154 61.300 0.106 0.000 1.050 104 I CB 0.598 38.670 38.000 0.120 0.000 1.348 104 I HN 0.469 nan 8.210 nan 0.000 0.506 105 A N -0.213 122.661 122.820 0.090 0.000 2.549 105 A HA 0.621 4.942 4.320 0.001 0.000 0.297 105 A C -2.107 175.476 177.584 -0.001 0.000 0.983 105 A CA -0.645 51.472 52.037 0.133 0.000 0.654 105 A CB 0.238 19.517 19.000 0.465 0.000 1.319 105 A HN 0.110 nan 8.150 nan 0.000 0.428 106 Y N 0.622 121.031 120.300 0.182 0.000 2.326 106 Y HA 0.515 5.065 4.550 0.001 0.000 0.337 106 Y C -2.200 173.690 175.900 -0.017 0.000 1.023 106 Y CA -1.983 56.180 58.100 0.105 0.000 1.143 106 Y CB 1.318 39.882 38.460 0.174 0.000 1.183 106 Y HN 0.391 nan 8.280 nan 0.000 0.485 107 P HA 0.119 nan 4.420 nan 0.000 0.276 107 P C -0.076 177.202 177.300 -0.037 0.000 1.235 107 P CA 0.160 63.164 63.100 -0.159 0.000 0.772 107 P CB 1.118 32.547 31.700 -0.452 0.000 0.871 108 I N 1.303 121.886 120.570 0.022 0.000 3.523 108 I HA 0.345 4.515 4.170 0.001 0.000 0.244 108 I C 0.851 176.993 176.117 0.042 0.000 1.110 108 I CA 0.313 61.665 61.300 0.086 0.000 1.517 108 I CB -1.129 36.989 38.000 0.198 0.000 1.505 108 I HN 0.241 nan 8.210 nan 0.000 0.460 109 A N 1.151 123.984 122.820 0.022 0.000 2.414 109 A HA 0.699 5.019 4.320 0.001 0.000 0.306 109 A C -0.982 176.595 177.584 -0.011 0.000 1.054 109 A CA -0.359 51.688 52.037 0.017 0.000 0.724 109 A CB 1.888 20.910 19.000 0.036 0.000 1.267 109 A HN -0.061 nan 8.150 nan 0.000 0.418 110 V N 1.767 121.680 119.914 -0.002 0.000 2.427 110 V HA 0.497 4.617 4.120 0.001 0.000 0.286 110 V C -0.403 175.720 176.094 0.048 0.000 1.034 110 V CA -0.303 62.007 62.300 0.017 0.000 0.893 110 V CB 1.256 33.103 31.823 0.040 0.000 0.982 110 V HN 0.958 nan 8.190 nan 0.000 0.452 111 E N 2.958 123.206 120.200 0.080 0.000 2.199 111 E HA 0.816 5.166 4.350 0.001 0.000 0.265 111 E C -0.505 176.204 176.600 0.181 0.000 0.882 111 E CA -0.240 56.227 56.400 0.112 0.000 0.759 111 E CB 2.138 31.923 29.700 0.142 0.000 1.148 111 E HN 0.937 nan 8.360 nan 0.000 0.412 112 A N 2.696 125.600 122.820 0.140 0.000 2.587 112 A HA 0.601 4.921 4.320 0.001 0.000 0.293 112 A C -1.164 176.449 177.584 0.050 0.000 1.087 112 A CA -0.786 51.338 52.037 0.145 0.000 0.692 112 A CB 0.891 19.954 19.000 0.105 0.000 1.291 112 A HN 0.559 nan 8.150 nan 0.000 0.407 113 L N 1.383 122.612 121.223 0.009 0.000 2.461 113 L HA 0.430 4.770 4.340 0.001 0.000 0.272 113 L C 0.373 177.210 176.870 -0.056 0.000 1.197 113 L CA 0.224 55.009 54.840 -0.093 0.000 0.836 113 L CB 1.120 43.064 42.059 -0.191 0.000 1.105 113 L HN 0.764 nan 8.230 nan 0.000 0.477 114 S N 1.995 117.663 115.700 -0.053 0.000 2.661 114 S HA 0.512 4.982 4.470 0.001 0.000 0.285 114 S C -1.079 173.505 174.600 -0.028 0.000 1.138 114 S CA -0.684 57.512 58.200 -0.007 0.000 0.855 114 S CB 2.013 65.257 63.200 0.075 0.000 1.136 114 S HN 0.383 nan 8.310 nan 0.000 0.484 115 L N 2.427 123.637 121.223 -0.021 0.000 2.268 115 L HA 0.551 4.892 4.340 0.001 0.000 0.289 115 L C -1.281 175.616 176.870 0.045 0.000 1.064 115 L CA 0.040 54.855 54.840 -0.043 0.000 0.824 115 L CB -0.602 41.403 42.059 -0.089 0.000 1.202 115 L HN 0.531 nan 8.230 nan 0.000 0.433 116 I N 6.578 127.122 120.570 -0.043 0.000 2.359 116 I HA 0.379 4.550 4.170 0.001 0.000 0.294 116 I C -0.775 175.288 176.117 -0.089 0.000 0.987 116 I CA -0.706 60.548 61.300 -0.076 0.000 1.225 116 I CB 0.925 38.790 38.000 -0.225 0.000 1.366 116 I HN 0.621 nan 8.210 nan 0.000 0.466 117 Y N 3.659 123.963 120.300 0.006 0.000 2.553 117 Y HA 0.495 5.045 4.550 0.001 0.000 0.347 117 Y C -0.663 175.446 175.900 0.349 0.000 1.019 117 Y CA -1.545 56.628 58.100 0.122 0.000 1.032 117 Y CB 0.854 39.331 38.460 0.029 0.000 1.284 117 Y HN 0.459 nan 8.280 nan 0.000 0.466 118 N N 3.052 122.051 118.700 0.497 0.000 2.415 118 N HA 0.089 4.830 4.740 0.001 0.000 0.250 118 N C 0.335 175.962 175.510 0.194 0.000 1.127 118 N CA 0.123 53.325 53.050 0.253 0.000 0.945 118 N CB 0.824 39.401 38.487 0.151 0.000 1.196 118 N HN 0.901 nan 8.380 nan 0.000 0.499 119 K N 1.788 122.228 120.400 0.067 0.000 2.281 119 K HA -0.132 4.188 4.320 0.001 0.000 0.203 119 K C 0.414 177.063 176.600 0.083 0.000 1.046 119 K CA 1.157 57.505 56.287 0.102 0.000 0.938 119 K CB 0.347 32.832 32.500 -0.025 0.000 0.737 119 K HN 0.570 nan 8.250 nan 0.000 0.458 120 D N 0.590 121.017 120.400 0.045 0.000 2.120 120 D HA -0.079 4.561 4.640 0.001 0.000 0.202 120 D C 1.940 178.262 176.300 0.036 0.000 0.972 120 D CA 0.911 54.925 54.000 0.023 0.000 0.837 120 D CB -0.045 40.752 40.800 -0.004 0.000 0.989 120 D HN 0.141 nan 8.370 nan 0.000 0.469 121 L N -0.268 120.986 121.223 0.052 0.000 2.217 121 L HA -0.007 4.334 4.340 0.001 0.000 0.211 121 L C 0.546 177.452 176.870 0.060 0.000 1.107 121 L CA 0.422 55.293 54.840 0.052 0.000 0.783 121 L CB 0.279 42.374 42.059 0.061 0.000 0.919 121 L HN -0.025 nan 8.230 nan 0.000 0.442 122 L N 0.187 121.467 121.223 0.095 0.000 2.534 122 L HA 0.334 4.674 4.340 0.001 0.000 0.259 122 L C -2.095 174.838 176.870 0.105 0.000 1.108 122 L CA -1.116 53.768 54.840 0.074 0.000 0.905 122 L CB 1.199 43.297 42.059 0.066 0.000 1.138 122 L HN -0.276 nan 8.230 nan 0.000 0.475 123 P HA 0.004 nan 4.420 nan 0.000 0.230 123 P C -0.183 177.133 177.300 0.026 0.000 1.158 123 P CA 0.597 63.744 63.100 0.078 0.000 0.769 123 P CB 0.255 31.976 31.700 0.034 0.000 0.807 124 N N 0.467 119.124 118.700 -0.071 0.000 2.519 124 N HA 0.256 4.997 4.740 0.001 0.000 0.286 124 N C -2.942 172.395 175.510 -0.288 0.000 1.079 124 N CA -2.161 50.789 53.050 -0.166 0.000 0.878 124 N CB 1.898 40.324 38.487 -0.103 0.000 1.375 124 N HN -0.116 nan 8.380 nan 0.000 0.514 125 P HA 0.332 nan 4.420 nan 0.000 0.275 125 P C -2.683 174.422 177.300 -0.325 0.000 1.227 125 P CA -0.987 61.777 63.100 -0.559 0.000 0.781 125 P CB 0.224 31.379 31.700 -0.909 0.000 0.906 126 P HA 0.122 nan 4.420 nan 0.000 0.271 126 P C 0.251 177.424 177.300 -0.212 0.000 1.218 126 P CA -0.034 62.944 63.100 -0.203 0.000 0.780 126 P CB 0.755 32.341 31.700 -0.190 0.000 0.901 127 K N 0.263 120.569 120.400 -0.157 0.000 2.358 127 K HA 0.155 4.476 4.320 0.001 0.000 0.197 127 K C 0.519 177.056 176.600 -0.105 0.000 1.025 127 K CA 0.450 56.657 56.287 -0.133 0.000 1.104 127 K CB 0.066 32.506 32.500 -0.100 0.000 0.855 127 K HN 0.614 nan 8.250 nan 0.000 0.531 128 T N -4.050 110.440 114.554 -0.106 0.000 2.912 128 T HA 0.303 4.653 4.350 0.001 0.000 0.299 128 T C 0.482 175.169 174.700 -0.021 0.000 1.052 128 T CA -0.870 61.209 62.100 -0.035 0.000 0.996 128 T CB 1.136 69.994 68.868 -0.016 0.000 1.070 128 T HN 0.064 nan 8.240 nan 0.000 0.465 129 W N 1.071 122.390 121.300 0.031 0.000 2.358 129 W HA 0.048 4.708 4.660 0.001 0.000 0.303 129 W C 2.071 178.729 176.519 0.231 0.000 1.208 129 W CA 1.051 58.483 57.345 0.144 0.000 1.274 129 W CB -0.220 29.335 29.460 0.157 0.000 1.138 129 W HN 0.820 nan 8.180 nan 0.000 0.515 130 E N -0.130 120.219 120.200 0.248 0.000 2.273 130 E HA -0.242 4.109 4.350 0.001 0.000 0.198 130 E C 1.667 178.413 176.600 0.244 0.000 1.002 130 E CA 1.370 57.900 56.400 0.216 0.000 0.828 130 E CB -0.245 29.456 29.700 0.001 0.000 0.747 130 E HN 0.366 nan 8.360 nan 0.000 0.491 131 E N -0.223 120.067 120.200 0.149 0.000 2.442 131 E HA 0.003 4.354 4.350 0.001 0.000 0.195 131 E C 1.616 178.241 176.600 0.042 0.000 1.030 131 E CA -0.002 56.435 56.400 0.062 0.000 0.869 131 E CB 0.170 29.868 29.700 -0.003 0.000 0.857 131 E HN 0.283 nan 8.360 nan 0.000 0.505 132 I N 1.431 122.056 120.570 0.092 0.000 2.394 132 I HA -0.162 4.009 4.170 0.001 0.000 0.251 132 I C -1.007 175.049 176.117 -0.101 0.000 1.136 132 I CA 0.608 61.918 61.300 0.017 0.000 1.425 132 I CB -0.742 37.303 38.000 0.074 0.000 1.079 132 I HN 0.101 nan 8.210 nan 0.000 0.425 133 P HA -0.201 nan 4.420 nan 0.000 0.215 133 P C 1.501 178.634 177.300 -0.278 0.000 1.157 133 P CA 1.890 64.769 63.100 -0.368 0.000 0.868 133 P CB -0.001 31.690 31.700 -0.016 0.000 0.788 134 A N -0.726 122.042 122.820 -0.087 0.000 1.855 134 A HA -0.151 4.170 4.320 0.001 0.000 0.215 134 A C 2.152 179.701 177.584 -0.058 0.000 1.191 134 A CA 1.365 53.375 52.037 -0.044 0.000 0.613 134 A CB -1.677 17.317 19.000 -0.009 0.000 0.829 134 A HN 0.138 nan 8.150 nan 0.000 0.442 135 L N 0.325 121.509 121.223 -0.064 0.000 2.127 135 L HA -0.173 4.168 4.340 0.001 0.000 0.211 135 L C 1.848 178.686 176.870 -0.053 0.000 1.089 135 L CA 2.601 57.409 54.840 -0.053 0.000 0.757 135 L CB -0.658 41.367 42.059 -0.057 0.000 0.899 135 L HN 0.509 nan 8.230 nan 0.000 0.434 136 D N -0.722 119.620 120.400 -0.097 0.000 2.097 136 D HA -0.202 4.438 4.640 0.001 0.000 0.197 136 D C 2.142 178.439 176.300 -0.005 0.000 0.984 136 D CA 1.392 55.356 54.000 -0.061 0.000 0.826 136 D CB 0.053 40.776 40.800 -0.129 0.000 0.973 136 D HN 0.260 nan 8.370 nan 0.000 0.460 137 K N 0.136 120.531 120.400 -0.009 0.000 2.152 137 K HA -0.172 4.149 4.320 0.001 0.000 0.206 137 K C 2.106 178.721 176.600 0.024 0.000 1.048 137 K CA 1.042 57.353 56.287 0.039 0.000 0.933 137 K CB -0.078 32.453 32.500 0.052 0.000 0.721 137 K HN 0.309 nan 8.250 nan 0.000 0.447 138 E N 0.876 121.080 120.200 0.007 0.000 2.107 138 E HA -0.141 4.210 4.350 0.001 0.000 0.191 138 E C 1.816 178.423 176.600 0.011 0.000 0.982 138 E CA 0.740 57.144 56.400 0.007 0.000 0.809 138 E CB 0.165 29.863 29.700 -0.002 0.000 0.756 138 E HN 0.264 nan 8.360 nan 0.000 0.459 139 L N 0.322 121.553 121.223 0.012 0.000 2.307 139 L HA -0.006 4.334 4.340 0.001 0.000 0.211 139 L C 2.256 179.142 176.870 0.026 0.000 1.099 139 L CA 0.308 55.159 54.840 0.019 0.000 0.816 139 L CB -0.063 42.010 42.059 0.022 0.000 0.952 139 L HN -0.101 nan 8.230 nan 0.000 0.455 140 K N 0.652 121.071 120.400 0.032 0.000 2.442 140 K HA -0.014 4.307 4.320 0.001 0.000 0.198 140 K C 1.919 178.536 176.600 0.029 0.000 1.042 140 K CA 1.025 57.335 56.287 0.038 0.000 0.958 140 K CB -0.091 32.442 32.500 0.054 0.000 0.766 140 K HN 0.251 nan 8.250 nan 0.000 0.474 141 A N 1.126 123.960 122.820 0.024 0.000 2.016 141 A HA -0.049 4.271 4.320 0.001 0.000 0.217 141 A C 1.666 179.259 177.584 0.015 0.000 1.162 141 A CA 0.951 52.999 52.037 0.018 0.000 0.662 141 A CB 0.034 19.044 19.000 0.016 0.000 0.812 141 A HN 0.159 nan 8.150 nan 0.000 0.450 142 K N -1.048 119.361 120.400 0.015 0.000 2.397 142 K HA 0.296 4.617 4.320 0.001 0.000 0.202 142 K C 0.583 177.191 176.600 0.013 0.000 1.022 142 K CA 0.375 56.669 56.287 0.012 0.000 1.141 142 K CB 0.248 32.755 32.500 0.011 0.000 0.857 142 K HN 0.545 nan 8.250 nan 0.000 0.514 143 G N 2.269 111.079 108.800 0.016 0.000 2.212 143 G HA2 -0.218 3.742 3.960 0.001 0.000 0.255 143 G HA3 -0.218 3.742 3.960 0.001 0.000 0.255 143 G C -0.515 174.398 174.900 0.020 0.000 1.062 143 G CA 0.022 45.132 45.100 0.017 0.000 0.815 143 G HN 0.082 nan 8.290 nan 0.000 0.497 144 K N -0.283 120.133 120.400 0.026 0.000 2.469 144 K HA 0.672 4.992 4.320 0.001 0.000 0.254 144 K C -0.261 176.365 176.600 0.044 0.000 0.939 144 K CA -0.628 55.679 56.287 0.034 0.000 0.812 144 K CB 1.937 34.457 32.500 0.033 0.000 1.301 144 K HN 0.254 nan 8.250 nan 0.000 0.433 145 S N 0.314 116.046 115.700 0.054 0.000 2.616 145 S HA 0.478 4.948 4.470 0.001 0.000 0.277 145 S C 0.884 175.526 174.600 0.069 0.000 1.234 145 S CA 0.110 58.348 58.200 0.064 0.000 1.028 145 S CB 1.216 64.458 63.200 0.070 0.000 0.988 145 S HN 0.625 nan 8.310 nan 0.000 0.522 146 A N 3.318 126.174 122.820 0.061 0.000 1.861 146 A HA 0.370 4.690 4.320 0.001 0.000 0.212 146 A C 0.365 177.986 177.584 0.061 0.000 1.199 146 A CA 0.578 52.642 52.037 0.045 0.000 0.613 146 A CB -0.360 18.643 19.000 0.006 0.000 0.846 146 A HN 0.724 nan 8.150 nan 0.000 0.446 147 L N -0.653 120.622 121.223 0.087 0.000 2.410 147 L HA 0.718 5.058 4.340 0.001 0.000 0.270 147 L C -1.137 175.848 176.870 0.193 0.000 0.983 147 L CA -0.138 54.780 54.840 0.131 0.000 0.822 147 L CB 1.749 43.888 42.059 0.134 0.000 1.285 147 L HN 0.334 nan 8.230 nan 0.000 0.409 148 M N 6.641 126.362 119.600 0.202 0.000 2.149 148 M HA 0.471 4.951 4.480 0.001 0.000 0.273 148 M C -1.598 174.822 176.300 0.200 0.000 0.972 148 M CA -0.373 55.017 55.300 0.151 0.000 0.984 148 M CB 1.631 34.278 32.600 0.078 0.000 1.699 148 M HN 0.591 nan 8.290 nan 0.000 0.462 149 F N 0.586 120.531 119.950 -0.008 0.000 2.664 149 F HA 0.632 5.160 4.527 0.001 0.000 0.317 149 F C -0.507 175.247 175.800 -0.078 0.000 1.108 149 F CA -1.425 56.550 58.000 -0.041 0.000 0.957 149 F CB 0.740 39.786 39.000 0.077 0.000 1.365 149 F HN 0.400 nan 8.300 nan 0.000 0.475 150 N N 1.432 120.027 118.700 -0.175 0.000 2.429 150 N HA 0.115 4.855 4.740 0.001 0.000 0.271 150 N C -0.055 175.331 175.510 -0.206 0.000 1.272 150 N CA 0.263 53.124 53.050 -0.316 0.000 0.921 150 N CB 0.387 38.461 38.487 -0.687 0.000 1.128 150 N HN 0.810 nan 8.380 nan 0.000 0.481 151 L N 2.363 123.436 121.223 -0.250 0.000 2.640 151 L HA 0.155 4.496 4.340 0.001 0.000 0.230 151 L C 1.655 178.503 176.870 -0.037 0.000 1.123 151 L CA -0.004 54.725 54.840 -0.185 0.000 0.900 151 L CB 0.123 42.004 42.059 -0.297 0.000 1.146 151 L HN 0.438 nan 8.230 nan 0.000 0.484 152 Q N 0.020 119.806 119.800 -0.023 0.000 2.331 152 Q HA 0.109 4.450 4.340 0.001 0.000 0.203 152 Q C 0.215 176.260 176.000 0.076 0.000 0.944 152 Q CA 0.743 56.554 55.803 0.014 0.000 0.892 152 Q CB 0.307 29.044 28.738 -0.002 0.000 0.983 152 Q HN 0.339 nan 8.270 nan 0.000 0.482 153 E N 0.519 120.810 120.200 0.151 0.000 2.183 153 E HA 0.198 4.548 4.350 0.001 0.000 0.271 153 E C -1.875 174.953 176.600 0.380 0.000 0.919 153 E CA -2.105 54.449 56.400 0.256 0.000 0.781 153 E CB 1.765 31.686 29.700 0.368 0.000 1.140 153 E HN -0.153 nan 8.360 nan 0.000 0.402 154 P HA -0.132 nan 4.420 nan 0.000 0.219 154 P C 1.304 179.034 177.300 0.717 0.000 1.150 154 P CA 0.807 64.220 63.100 0.523 0.000 0.814 154 P CB 0.008 32.045 31.700 0.561 0.000 0.787 155 Y N -0.466 120.111 120.300 0.461 0.000 2.228 155 Y HA -0.227 4.323 4.550 0.001 0.000 0.285 155 Y C 1.689 177.818 175.900 0.382 0.000 1.178 155 Y CA 1.577 59.928 58.100 0.418 0.000 1.202 155 Y CB -0.905 37.565 38.460 0.017 0.000 0.974 155 Y HN -0.137 nan 8.280 nan 0.000 0.527 156 F N -1.331 118.823 119.950 0.340 0.000 2.446 156 F HA -0.008 4.519 4.527 0.001 0.000 0.292 156 F C 2.522 178.536 175.800 0.357 0.000 1.096 156 F CA 1.324 59.500 58.000 0.293 0.000 1.438 156 F CB -0.698 38.559 39.000 0.429 0.000 1.107 156 F HN 0.021 nan 8.300 nan 0.000 0.546 157 T N -2.894 112.010 114.554 0.584 0.000 3.014 157 T HA -0.181 4.170 4.350 0.001 0.000 0.263 157 T C 1.951 176.827 174.700 0.293 0.000 1.078 157 T CA 0.288 62.660 62.100 0.452 0.000 1.135 157 T CB -0.808 68.275 68.868 0.360 0.000 0.895 157 T HN 0.483 nan 8.240 nan 0.000 0.480 158 W N 2.847 124.259 121.300 0.188 0.000 2.321 158 W HA -0.072 4.588 4.660 0.001 0.000 0.306 158 W C -1.635 174.858 176.519 -0.044 0.000 1.217 158 W CA 1.003 58.418 57.345 0.117 0.000 1.257 158 W CB -1.070 28.568 29.460 0.297 0.000 1.145 158 W HN 0.290 nan 8.180 nan 0.000 0.509 159 P HA -0.227 nan 4.420 nan 0.000 0.217 159 P C 1.970 179.094 177.300 -0.294 0.000 1.148 159 P CA 1.656 64.651 63.100 -0.176 0.000 0.828 159 P CB -0.450 31.217 31.700 -0.055 0.000 0.783 160 L N -1.624 119.373 121.223 -0.377 0.000 2.202 160 L HA 0.015 4.355 4.340 0.001 0.000 0.205 160 L C 2.117 178.592 176.870 -0.659 0.000 1.083 160 L CA 1.091 55.535 54.840 -0.660 0.000 0.790 160 L CB -0.374 41.128 42.059 -0.929 0.000 0.942 160 L HN -0.074 nan 8.230 nan 0.000 0.452 161 I N 0.070 120.296 120.570 -0.574 0.000 2.286 161 I HA -0.200 3.970 4.170 0.001 0.000 0.245 161 I C 2.684 178.367 176.117 -0.724 0.000 1.104 161 I CA 1.128 62.076 61.300 -0.587 0.000 1.397 161 I CB -0.409 37.311 38.000 -0.465 0.000 1.072 161 I HN 0.185 nan 8.210 nan 0.000 0.417 162 A N 0.748 122.940 122.820 -1.046 0.000 2.014 162 A HA -0.009 4.312 4.320 0.001 0.000 0.218 162 A C 2.549 179.903 177.584 -0.383 0.000 1.163 162 A CA 1.310 52.836 52.037 -0.852 0.000 0.652 162 A CB -0.672 17.684 19.000 -1.074 0.000 0.808 162 A HN 0.397 nan 8.150 nan 0.000 0.449 163 A N 0.238 122.855 122.820 -0.337 0.000 1.927 163 A HA -0.291 4.030 4.320 0.001 0.000 0.220 163 A C 1.840 179.417 177.584 -0.013 0.000 1.185 163 A CA 2.349 54.304 52.037 -0.136 0.000 0.639 163 A CB -0.635 18.301 19.000 -0.106 0.000 0.820 163 A HN 0.490 nan 8.150 nan 0.000 0.451 164 D N -2.713 117.699 120.400 0.019 0.000 2.317 164 D HA 0.225 4.865 4.640 0.001 0.000 0.211 164 D C 1.188 177.502 176.300 0.023 0.000 0.966 164 D CA 1.556 55.604 54.000 0.080 0.000 0.876 164 D CB 0.101 41.013 40.800 0.186 0.000 0.927 164 D HN 0.506 nan 8.370 nan 0.000 0.519 165 G N -1.541 107.258 108.800 -0.003 0.000 3.732 165 G HA2 0.023 3.983 3.960 0.001 0.000 0.220 165 G HA3 0.023 3.983 3.960 0.001 0.000 0.220 165 G C 0.663 175.641 174.900 0.130 0.000 0.903 165 G CA -0.098 45.042 45.100 0.066 0.000 0.896 165 G HN 0.468 nan 8.290 nan 0.000 0.685 166 G N 0.228 109.013 108.800 -0.025 0.000 2.614 166 G HA2 0.609 4.569 3.960 0.001 0.000 0.239 166 G HA3 0.609 4.569 3.960 0.001 0.000 0.239 166 G C -0.279 174.724 174.900 0.172 0.000 1.240 166 G CA 0.495 45.553 45.100 -0.069 0.000 0.842 166 G HN 1.310 nan 8.290 nan 0.000 0.584 167 Y N -2.435 118.036 120.300 0.285 0.000 2.609 167 Y HA 0.681 5.231 4.550 0.001 0.000 0.336 167 Y C 0.714 176.830 175.900 0.361 0.000 1.129 167 Y CA -0.814 57.517 58.100 0.385 0.000 1.040 167 Y CB 0.703 39.291 38.460 0.214 0.000 1.310 167 Y HN 0.703 nan 8.280 nan 0.000 0.460 168 A N 1.686 124.677 122.820 0.285 0.000 1.821 168 A HA 0.236 4.556 4.320 0.001 0.000 0.215 168 A C -0.248 177.050 177.584 -0.477 0.000 1.216 168 A CA 1.468 53.236 52.037 -0.449 0.000 0.615 168 A CB -0.585 17.963 19.000 -0.753 0.000 0.862 168 A HN 0.608 nan 8.150 nan 0.000 0.450 169 F N -2.524 117.558 119.950 0.219 0.000 2.603 169 F HA 0.563 5.091 4.527 0.001 0.000 0.317 169 F C -0.061 176.025 175.800 0.477 0.000 1.066 169 F CA -1.072 57.139 58.000 0.352 0.000 0.941 169 F CB 1.589 40.711 39.000 0.203 0.000 1.291 169 F HN -0.027 nan 8.300 nan 0.000 0.472 170 K N 1.224 121.955 120.400 0.552 0.000 2.339 170 K HA 0.187 4.507 4.320 0.001 0.000 0.286 170 K C -1.771 174.965 176.600 0.226 0.000 1.050 170 K CA 0.050 56.464 56.287 0.212 0.000 0.956 170 K CB 0.061 32.602 32.500 0.068 0.000 0.990 170 K HN 0.601 nan 8.250 nan 0.000 0.475 171 Y N 3.376 123.643 120.300 -0.055 0.000 2.388 171 Y HA 0.333 4.883 4.550 0.001 0.000 0.328 171 Y C -0.935 174.863 175.900 -0.171 0.000 0.963 171 Y CA -0.288 57.660 58.100 -0.253 0.000 1.240 171 Y CB 0.876 39.082 38.460 -0.423 0.000 1.118 171 Y HN 0.663 nan 8.280 nan 0.000 0.484 172 E N 4.273 124.168 120.200 -0.508 0.000 2.308 172 E HA 0.243 4.593 4.350 0.001 0.000 0.275 172 E C -0.770 175.556 176.600 -0.457 0.000 0.890 172 E CA -0.916 55.243 56.400 -0.403 0.000 0.754 172 E CB 1.383 30.965 29.700 -0.196 0.000 1.207 172 E HN 0.663 nan 8.360 nan 0.000 0.426 173 N N 1.382 119.861 118.700 -0.368 0.000 2.735 173 N HA -0.228 4.513 4.740 0.001 0.000 0.248 173 N C 0.577 175.886 175.510 -0.336 0.000 1.083 173 N CA 1.393 54.279 53.050 -0.273 0.000 0.703 173 N CB -1.064 37.319 38.487 -0.173 0.000 1.005 173 N HN 1.030 nan 8.380 nan 0.000 0.550 174 G N -1.513 106.941 108.800 -0.577 0.000 2.184 174 G HA2 -0.360 3.600 3.960 0.001 0.000 0.264 174 G HA3 -0.360 3.600 3.960 0.001 0.000 0.264 174 G C 0.061 174.723 174.900 -0.396 0.000 0.975 174 G CA 1.096 45.946 45.100 -0.417 0.000 0.642 174 G HN 0.617 nan 8.290 nan 0.000 0.536 175 K N -0.232 119.801 120.400 -0.611 0.000 2.316 175 K HA 0.709 5.029 4.320 0.001 0.000 0.251 175 K C -0.618 175.830 176.600 -0.252 0.000 0.934 175 K CA -1.101 55.022 56.287 -0.273 0.000 0.802 175 K CB 0.739 33.138 32.500 -0.169 0.000 1.171 175 K HN 0.064 nan 8.250 nan 0.000 0.426 176 Y N 1.154 121.512 120.300 0.097 0.000 2.320 176 Y HA 0.248 4.799 4.550 0.001 0.000 0.324 176 Y C 0.135 176.055 175.900 0.034 0.000 1.190 176 Y CA -0.101 58.077 58.100 0.130 0.000 1.215 176 Y CB 1.231 39.744 38.460 0.087 0.000 1.221 176 Y HN 0.514 nan 8.280 nan 0.000 0.486 177 D N 3.023 123.587 120.400 0.274 0.000 2.427 177 D HA 0.159 4.800 4.640 0.001 0.000 0.226 177 D C 0.405 176.848 176.300 0.237 0.000 1.076 177 D CA -0.410 53.705 54.000 0.191 0.000 0.849 177 D CB 0.761 41.668 40.800 0.178 0.000 1.052 177 D HN 0.515 nan 8.370 nan 0.000 0.515 178 I N 1.152 121.777 120.570 0.092 0.000 3.444 178 I HA 0.094 4.264 4.170 0.001 0.000 0.287 178 I C 1.463 177.713 176.117 0.222 0.000 1.302 178 I CA 0.653 61.978 61.300 0.041 0.000 1.368 178 I CB -0.030 37.907 38.000 -0.105 0.000 1.048 178 I HN 0.065 nan 8.210 nan 0.000 0.487 179 K N 0.389 120.913 120.400 0.208 0.000 2.358 179 K HA 0.142 4.463 4.320 0.001 0.000 0.200 179 K C -0.072 176.657 176.600 0.214 0.000 1.030 179 K CA 0.149 56.547 56.287 0.186 0.000 1.097 179 K CB 0.373 32.946 32.500 0.121 0.000 0.862 179 K HN 0.256 nan 8.250 nan 0.000 0.534 180 D N 1.563 122.137 120.400 0.291 0.000 2.485 180 D HA 0.112 4.752 4.640 0.001 0.000 0.256 180 D C -1.054 175.474 176.300 0.380 0.000 1.141 180 D CA -0.354 53.834 54.000 0.313 0.000 0.942 180 D CB 0.553 41.536 40.800 0.304 0.000 1.003 180 D HN -0.267 nan 8.370 nan 0.000 0.507 181 V N 1.965 121.993 119.914 0.191 0.000 2.370 181 V HA 0.605 4.725 4.120 0.001 0.000 0.279 181 V C 1.224 177.190 176.094 -0.214 0.000 1.029 181 V CA -0.881 61.391 62.300 -0.048 0.000 0.870 181 V CB 1.731 33.491 31.823 -0.105 0.000 0.984 181 V HN 0.522 nan 8.190 nan 0.000 0.451 182 G N 2.975 111.372 108.800 -0.671 0.000 4.403 182 G HA2 0.405 4.366 3.960 0.001 0.000 0.297 182 G HA3 0.405 4.366 3.960 0.001 0.000 0.297 182 G C 0.367 175.000 174.900 -0.446 0.000 1.325 182 G CA -0.052 44.391 45.100 -1.096 0.000 1.378 182 G HN 0.551 nan 8.290 nan 0.000 0.595 183 V N 0.368 120.183 119.914 -0.166 0.000 3.263 183 V HA 0.048 4.168 4.120 0.001 0.000 0.248 183 V C 1.676 177.762 176.094 -0.014 0.000 1.145 183 V CA 1.434 63.750 62.300 0.025 0.000 1.107 183 V CB 0.674 32.511 31.823 0.024 0.000 0.797 183 V HN 0.655 nan 8.190 nan 0.000 0.467 184 D N -0.197 120.171 120.400 -0.053 0.000 2.479 184 D HA 0.039 4.679 4.640 0.001 0.000 0.218 184 D C 0.505 176.786 176.300 -0.032 0.000 1.177 184 D CA -0.228 53.753 54.000 -0.032 0.000 0.830 184 D CB -0.446 40.342 40.800 -0.020 0.000 1.014 184 D HN 0.525 nan 8.370 nan 0.000 0.503 185 N N 0.963 119.631 118.700 -0.053 0.000 2.262 185 N HA 0.156 4.896 4.740 0.001 0.000 0.260 185 N C 1.396 176.901 175.510 -0.009 0.000 1.305 185 N CA 0.255 53.291 53.050 -0.023 0.000 0.913 185 N CB 0.022 38.498 38.487 -0.018 0.000 1.116 185 N HN -0.067 nan 8.380 nan 0.000 0.512 186 A N -1.186 121.640 122.820 0.010 0.000 1.969 186 A HA 0.059 4.380 4.320 0.001 0.000 0.218 186 A C 2.049 179.641 177.584 0.014 0.000 1.169 186 A CA 1.720 53.766 52.037 0.014 0.000 0.635 186 A CB -1.586 17.426 19.000 0.020 0.000 0.810 186 A HN 0.778 nan 8.150 nan 0.000 0.445 187 G N -0.393 108.414 108.800 0.012 0.000 2.434 187 G HA2 0.030 3.991 3.960 0.001 0.000 0.214 187 G HA3 0.030 3.991 3.960 0.001 0.000 0.214 187 G C 1.802 176.680 174.900 -0.037 0.000 1.202 187 G CA 1.403 46.508 45.100 0.007 0.000 0.788 187 G HN 0.790 nan 8.290 nan 0.000 0.539 188 A N 0.520 123.288 122.820 -0.087 0.000 1.940 188 A HA -0.063 4.258 4.320 0.001 0.000 0.219 188 A C 2.253 179.779 177.584 -0.097 0.000 1.176 188 A CA 2.229 54.177 52.037 -0.148 0.000 0.631 188 A CB -0.426 18.498 19.000 -0.127 0.000 0.814 188 A HN 0.334 nan 8.150 nan 0.000 0.446 189 K N 0.088 120.461 120.400 -0.044 0.000 1.969 189 K HA -0.141 4.179 4.320 0.001 0.000 0.216 189 K C 2.141 178.740 176.600 -0.002 0.000 1.048 189 K CA 1.711 57.987 56.287 -0.018 0.000 0.948 189 K CB -0.653 31.847 32.500 -0.001 0.000 0.726 189 K HN 0.345 nan 8.250 nan 0.000 0.442 190 A N 0.553 123.397 122.820 0.040 0.000 2.070 190 A HA -0.066 4.254 4.320 0.001 0.000 0.220 190 A C 2.299 179.951 177.584 0.114 0.000 1.159 190 A CA 1.957 54.064 52.037 0.118 0.000 0.656 190 A CB -0.892 18.204 19.000 0.160 0.000 0.800 190 A HN 0.607 nan 8.150 nan 0.000 0.453 191 G N -0.082 108.681 108.800 -0.062 0.000 2.434 191 G HA2 -0.133 3.827 3.960 0.001 0.000 0.214 191 G HA3 -0.133 3.827 3.960 0.001 0.000 0.214 191 G C 1.444 176.158 174.900 -0.310 0.000 1.202 191 G CA 1.097 45.955 45.100 -0.402 0.000 0.788 191 G HN 0.485 nan 8.290 nan 0.000 0.539 192 L N 0.991 122.111 121.223 -0.173 0.000 2.141 192 L HA 0.030 4.370 4.340 0.001 0.000 0.209 192 L C 2.937 179.772 176.870 -0.059 0.000 1.094 192 L CA 2.234 57.007 54.840 -0.112 0.000 0.763 192 L CB -0.718 41.301 42.059 -0.066 0.000 0.908 192 L HN 0.200 nan 8.230 nan 0.000 0.437 193 T N -0.694 113.854 114.554 -0.011 0.000 2.720 193 T HA -0.244 4.106 4.350 0.001 0.000 0.268 193 T C 1.611 176.358 174.700 0.078 0.000 1.037 193 T CA 1.960 64.085 62.100 0.041 0.000 1.144 193 T CB -0.544 68.373 68.868 0.081 0.000 0.864 193 T HN 0.358 nan 8.240 nan 0.000 0.444 194 F N 1.406 121.312 119.950 -0.074 0.000 2.113 194 F HA 0.044 4.571 4.527 0.001 0.000 0.297 194 F C 1.972 177.721 175.800 -0.084 0.000 1.103 194 F CA 0.588 58.555 58.000 -0.056 0.000 1.248 194 F CB -0.541 38.382 39.000 -0.128 0.000 0.999 194 F HN 0.030 nan 8.300 nan 0.000 0.475 195 L N -0.440 120.689 121.223 -0.156 0.000 2.131 195 L HA -0.123 4.217 4.340 0.001 0.000 0.210 195 L C 2.081 178.873 176.870 -0.129 0.000 1.092 195 L CA 1.350 56.086 54.840 -0.173 0.000 0.759 195 L CB -0.698 41.284 42.059 -0.128 0.000 0.903 195 L HN 0.041 nan 8.230 nan 0.000 0.435 196 V N -0.444 119.411 119.914 -0.098 0.000 2.379 196 V HA -0.229 3.891 4.120 0.001 0.000 0.245 196 V C 2.152 178.194 176.094 -0.086 0.000 1.044 196 V CA 1.803 64.059 62.300 -0.072 0.000 1.036 196 V CB -0.628 31.169 31.823 -0.044 0.000 0.664 196 V HN 0.421 nan 8.190 nan 0.000 0.453 197 D N 0.266 120.604 120.400 -0.103 0.000 2.117 197 D HA -0.122 4.519 4.640 0.001 0.000 0.197 197 D C 2.089 178.314 176.300 -0.124 0.000 0.987 197 D CA 1.145 55.087 54.000 -0.098 0.000 0.829 197 D CB -0.305 40.454 40.800 -0.069 0.000 0.961 197 D HN 0.321 nan 8.370 nan 0.000 0.460 198 L N 0.149 121.258 121.223 -0.190 0.000 2.191 198 L HA -0.123 4.217 4.340 0.001 0.000 0.212 198 L C 2.262 179.103 176.870 -0.048 0.000 1.103 198 L CA 0.599 55.398 54.840 -0.069 0.000 0.769 198 L CB -0.280 41.715 42.059 -0.107 0.000 0.908 198 L HN 0.071 nan 8.230 nan 0.000 0.438 199 I N 0.321 120.844 120.570 -0.079 0.000 2.235 199 I HA -0.237 3.933 4.170 0.001 0.000 0.241 199 I C 2.456 178.517 176.117 -0.094 0.000 1.085 199 I CA 1.160 62.416 61.300 -0.074 0.000 1.378 199 I CB -0.099 37.860 38.000 -0.068 0.000 1.076 199 I HN 0.236 nan 8.210 nan 0.000 0.415 200 K N 0.588 120.933 120.400 -0.092 0.000 2.525 200 K HA -0.005 4.316 4.320 0.001 0.000 0.192 200 K C 0.771 177.296 176.600 -0.125 0.000 1.029 200 K CA 1.199 57.433 56.287 -0.089 0.000 1.029 200 K CB -0.409 32.054 32.500 -0.062 0.000 0.814 200 K HN 0.338 nan 8.250 nan 0.000 0.503 201 N N 0.997 119.580 118.700 -0.196 0.000 2.235 201 N HA 0.111 4.851 4.740 0.001 0.000 0.209 201 N C -0.728 174.460 175.510 -0.536 0.000 1.122 201 N CA -0.294 52.550 53.050 -0.344 0.000 0.845 201 N CB 0.427 38.686 38.487 -0.379 0.000 1.004 201 N HN 0.097 nan 8.380 nan 0.000 0.499 202 K N -0.868 119.350 120.400 -0.305 0.000 3.341 202 K HA -0.257 4.064 4.320 0.001 0.000 0.305 202 K C -0.320 176.193 176.600 -0.145 0.000 1.270 202 K CA 0.904 57.074 56.287 -0.195 0.000 0.897 202 K CB -2.115 30.298 32.500 -0.145 0.000 1.264 202 K HN 0.639 nan 8.250 nan 0.000 0.468 203 H N -0.795 118.266 119.070 -0.015 0.000 2.535 203 H HA 0.236 4.792 4.556 0.001 0.000 0.273 203 H C 1.063 176.396 175.328 0.007 0.000 0.983 203 H CA 0.572 56.620 56.048 0.001 0.000 1.238 203 H CB 0.244 30.008 29.762 0.003 0.000 1.412 203 H HN 0.136 nan 8.280 nan 0.000 0.562 204 M N -0.484 119.161 119.600 0.075 0.000 2.618 204 M HA 0.179 4.659 4.480 0.001 0.000 0.281 204 M C -1.163 175.122 176.300 -0.026 0.000 1.267 204 M CA -0.618 54.696 55.300 0.024 0.000 0.845 204 M CB 2.965 35.573 32.600 0.013 0.000 1.732 204 M HN 0.006 nan 8.290 nan 0.000 0.461 205 N N -0.276 118.396 118.700 -0.048 0.000 2.408 205 N HA 0.498 5.238 4.740 0.001 0.000 0.280 205 N C 0.456 175.918 175.510 -0.079 0.000 1.002 205 N CA -0.056 52.961 53.050 -0.055 0.000 0.907 205 N CB 1.865 40.327 38.487 -0.043 0.000 1.161 205 N HN 0.789 nan 8.380 nan 0.000 0.488 206 A N 2.674 125.453 122.820 -0.068 0.000 2.076 206 A HA -0.145 4.175 4.320 0.001 0.000 0.220 206 A C 1.085 178.627 177.584 -0.069 0.000 1.160 206 A CA 1.291 53.285 52.037 -0.071 0.000 0.653 206 A CB -0.078 18.890 19.000 -0.054 0.000 0.801 206 A HN 0.782 nan 8.150 nan 0.000 0.455 207 D N -0.576 119.787 120.400 -0.061 0.000 2.339 207 D HA 0.023 4.664 4.640 0.001 0.000 0.217 207 D C -0.140 176.124 176.300 -0.059 0.000 1.050 207 D CA 0.329 54.298 54.000 -0.050 0.000 0.856 207 D CB -0.013 40.766 40.800 -0.036 0.000 0.922 207 D HN 0.212 nan 8.370 nan 0.000 0.518 208 T N 2.999 117.501 114.554 -0.087 0.000 2.761 208 T HA 0.090 4.440 4.350 0.001 0.000 0.287 208 T C 0.300 174.932 174.700 -0.112 0.000 0.931 208 T CA -0.206 61.833 62.100 -0.102 0.000 1.164 208 T CB 0.660 69.443 68.868 -0.142 0.000 0.876 208 T HN 0.214 nan 8.240 nan 0.000 0.534 209 D N 1.808 122.165 120.400 -0.071 0.000 2.539 209 D HA 0.115 4.755 4.640 0.001 0.000 0.276 209 D C 1.208 177.479 176.300 -0.049 0.000 1.206 209 D CA -0.914 53.056 54.000 -0.050 0.000 1.081 209 D CB 0.176 40.973 40.800 -0.005 0.000 1.142 209 D HN 0.367 nan 8.370 nan 0.000 0.595 210 Y N 0.240 120.457 120.300 -0.139 0.000 2.114 210 Y HA -0.217 4.334 4.550 0.001 0.000 0.284 210 Y C 2.464 178.337 175.900 -0.046 0.000 1.143 210 Y CA 2.506 60.521 58.100 -0.141 0.000 1.135 210 Y CB -0.292 38.092 38.460 -0.126 0.000 0.980 210 Y HN 0.319 nan 8.280 nan 0.000 0.499 211 S N 0.877 116.727 115.700 0.251 0.000 2.359 211 S HA -0.267 4.204 4.470 0.001 0.000 0.223 211 S C 1.949 176.584 174.600 0.059 0.000 1.039 211 S CA 1.980 60.289 58.200 0.183 0.000 1.042 211 S CB -0.752 62.523 63.200 0.125 0.000 0.915 211 S HN 0.502 nan 8.310 nan 0.000 0.439 212 I N 2.086 122.668 120.570 0.020 0.000 2.118 212 I HA -0.279 3.892 4.170 0.001 0.000 0.241 212 I C 2.781 178.889 176.117 -0.014 0.000 1.070 212 I CA 1.308 62.608 61.300 -0.000 0.000 1.327 212 I CB -0.677 37.314 38.000 -0.015 0.000 1.034 212 I HN 0.287 nan 8.210 nan 0.000 0.405 213 A N 0.184 122.966 122.820 -0.063 0.000 1.865 213 A HA -0.287 4.033 4.320 0.001 0.000 0.217 213 A C 2.366 179.928 177.584 -0.037 0.000 1.191 213 A CA 2.079 54.075 52.037 -0.069 0.000 0.623 213 A CB -0.778 18.134 19.000 -0.147 0.000 0.826 213 A HN 0.503 nan 8.150 nan 0.000 0.444 214 E N -0.435 119.695 120.200 -0.118 0.000 2.153 214 E HA -0.122 4.228 4.350 0.001 0.000 0.194 214 E C 2.089 178.732 176.600 0.071 0.000 0.988 214 E CA 0.890 57.274 56.400 -0.026 0.000 0.811 214 E CB -0.184 29.491 29.700 -0.043 0.000 0.746 214 E HN 0.571 nan 8.360 nan 0.000 0.466 215 A N 0.906 123.756 122.820 0.050 0.000 1.929 215 A HA 0.037 4.357 4.320 0.001 0.000 0.216 215 A C 2.321 179.932 177.584 0.045 0.000 1.176 215 A CA 1.318 53.384 52.037 0.048 0.000 0.628 215 A CB -0.449 18.575 19.000 0.039 0.000 0.816 215 A HN 0.353 nan 8.150 nan 0.000 0.444 216 A N -1.307 121.547 122.820 0.057 0.000 1.930 216 A HA -0.000 4.320 4.320 0.001 0.000 0.217 216 A C 2.004 179.653 177.584 0.107 0.000 1.175 216 A CA 1.572 53.648 52.037 0.066 0.000 0.627 216 A CB -0.611 18.429 19.000 0.066 0.000 0.815 216 A HN 0.611 nan 8.150 nan 0.000 0.443 217 F N 0.958 120.898 119.950 -0.018 0.000 2.187 217 F HA -0.024 4.503 4.527 0.001 0.000 0.295 217 F C 1.910 177.700 175.800 -0.016 0.000 1.091 217 F CA 1.607 59.598 58.000 -0.015 0.000 1.308 217 F CB -0.463 38.520 39.000 -0.028 0.000 1.030 217 F HN 0.275 nan 8.300 nan 0.000 0.487 218 N N -0.161 118.503 118.700 -0.059 0.000 2.381 218 N HA -0.130 4.611 4.740 0.001 0.000 0.182 218 N C 1.316 176.739 175.510 -0.146 0.000 1.025 218 N CA 0.626 53.592 53.050 -0.140 0.000 0.888 218 N CB -0.016 38.463 38.487 -0.013 0.000 0.965 218 N HN 0.323 nan 8.380 nan 0.000 0.438 219 K N -0.335 120.004 120.400 -0.102 0.000 2.361 219 K HA 0.106 4.427 4.320 0.001 0.000 0.194 219 K C 0.739 177.280 176.600 -0.100 0.000 1.032 219 K CA 0.319 56.558 56.287 -0.079 0.000 1.048 219 K CB 0.921 33.400 32.500 -0.035 0.000 0.842 219 K HN 0.177 nan 8.250 nan 0.000 0.526 220 G N 1.924 110.634 108.800 -0.151 0.000 2.131 220 G HA2 -0.232 3.728 3.960 0.001 0.000 0.201 220 G HA3 -0.232 3.728 3.960 0.001 0.000 0.201 220 G C 0.417 175.283 174.900 -0.056 0.000 1.000 220 G CA 0.152 45.167 45.100 -0.141 0.000 0.680 220 G HN 0.348 nan 8.290 nan 0.000 0.514 221 E N -0.715 119.472 120.200 -0.021 0.000 2.086 221 E HA 0.061 4.412 4.350 0.001 0.000 0.190 221 E C 1.271 177.902 176.600 0.051 0.000 0.975 221 E CA 1.185 57.595 56.400 0.016 0.000 0.813 221 E CB 0.232 29.946 29.700 0.023 0.000 0.768 221 E HN 0.364 nan 8.360 nan 0.000 0.457 222 T N -1.418 113.195 114.554 0.099 0.000 2.888 222 T HA 0.475 4.826 4.350 0.001 0.000 0.284 222 T C 0.549 175.388 174.700 0.233 0.000 1.017 222 T CA -0.058 62.133 62.100 0.153 0.000 1.022 222 T CB 1.739 70.708 68.868 0.167 0.000 1.013 222 T HN 0.037 nan 8.240 nan 0.000 0.465 223 A N 4.330 127.266 122.820 0.193 0.000 1.874 223 A HA 0.368 4.689 4.320 0.001 0.000 0.214 223 A C 0.913 178.686 177.584 0.315 0.000 1.189 223 A CA 0.809 52.980 52.037 0.223 0.000 0.615 223 A CB -0.196 18.881 19.000 0.128 0.000 0.830 223 A HN 0.758 nan 8.150 nan 0.000 0.443 224 M N -1.832 117.872 119.600 0.173 0.000 2.690 224 M HA 0.558 5.038 4.480 0.001 0.000 0.302 224 M C -0.597 175.645 176.300 -0.095 0.000 1.234 224 M CA -0.309 55.008 55.300 0.028 0.000 0.853 224 M CB 2.453 35.039 32.600 -0.023 0.000 1.748 224 M HN 0.112 nan 8.290 nan 0.000 0.469 225 T N 0.970 115.358 114.554 -0.277 0.000 2.885 225 T HA 0.669 5.019 4.350 0.001 0.000 0.322 225 T C -1.891 172.697 174.700 -0.186 0.000 1.387 225 T CA -0.611 61.358 62.100 -0.218 0.000 1.041 225 T CB 1.239 69.872 68.868 -0.392 0.000 1.287 225 T HN 0.561 nan 8.240 nan 0.000 0.491 226 I N 4.233 124.774 120.570 -0.048 0.000 2.321 226 I HA 0.577 4.748 4.170 0.001 0.000 0.291 226 I C 0.102 176.304 176.117 0.140 0.000 0.998 226 I CA -0.683 60.603 61.300 -0.024 0.000 1.227 226 I CB 1.277 39.213 38.000 -0.107 0.000 1.368 226 I HN 0.449 nan 8.210 nan 0.000 0.466 227 N N 3.112 121.827 118.700 0.025 0.000 3.043 227 N HA 0.408 5.148 4.740 0.001 0.000 0.243 227 N C -0.687 174.615 175.510 -0.347 0.000 1.347 227 N CA -0.330 52.721 53.050 0.001 0.000 0.896 227 N CB 2.409 40.872 38.487 -0.040 0.000 1.501 227 N HN 0.661 nan 8.380 nan 0.000 0.504 228 G N 0.374 108.582 108.800 -0.986 0.000 2.525 228 G HA2 0.372 4.332 3.960 0.001 0.000 0.287 228 G HA3 0.372 4.332 3.960 0.001 0.000 0.287 228 G C -1.822 172.199 174.900 -1.464 0.000 1.350 228 G CA -0.812 43.399 45.100 -1.481 0.000 1.039 228 G HN 0.385 nan 8.290 nan 0.000 0.513 229 P HA -0.014 nan 4.420 nan 0.000 0.229 229 P C 1.215 177.892 177.300 -1.039 0.000 1.160 229 P CA 0.849 62.861 63.100 -1.815 0.000 0.777 229 P CB 0.014 30.940 31.700 -1.291 0.000 0.814 230 W N -0.202 120.857 121.300 -0.402 0.000 2.465 230 W HA 0.141 4.801 4.660 0.001 0.000 0.268 230 W C 1.643 178.120 176.519 -0.070 0.000 1.242 230 W CA 0.881 58.116 57.345 -0.182 0.000 1.248 230 W CB -1.652 27.752 29.460 -0.094 0.000 1.118 230 W HN -0.132 nan 8.180 nan 0.000 0.587 231 A N -0.397 122.225 122.820 -0.330 0.000 2.195 231 A HA 0.120 4.441 4.320 0.001 0.000 0.210 231 A C 1.514 179.139 177.584 0.067 0.000 1.165 231 A CA 0.410 52.426 52.037 -0.034 0.000 0.806 231 A CB -1.042 17.911 19.000 -0.079 0.000 0.847 231 A HN 0.341 nan 8.150 nan 0.000 0.482 232 W N 1.726 122.953 121.300 -0.122 0.000 2.335 232 W HA -0.229 4.431 4.660 0.001 0.000 0.311 232 W C 2.749 179.228 176.519 -0.067 0.000 1.213 232 W CA 1.409 58.670 57.345 -0.140 0.000 1.274 232 W CB -1.577 27.866 29.460 -0.028 0.000 1.148 232 W HN 0.537 nan 8.180 nan 0.000 0.498 233 S N 0.318 116.163 115.700 0.240 0.000 2.372 233 S HA -0.306 4.164 4.470 0.001 0.000 0.227 233 S C 1.570 176.241 174.600 0.118 0.000 1.044 233 S CA 1.800 60.101 58.200 0.168 0.000 1.050 233 S CB -1.355 61.929 63.200 0.140 0.000 0.901 233 S HN 0.478 nan 8.310 nan 0.000 0.447 234 N N 1.390 120.154 118.700 0.108 0.000 2.188 234 N HA 0.079 4.819 4.740 0.001 0.000 0.184 234 N C 1.725 177.265 175.510 0.050 0.000 1.018 234 N CA 1.405 54.507 53.050 0.085 0.000 0.858 234 N CB -0.379 38.174 38.487 0.109 0.000 0.989 234 N HN 0.449 nan 8.380 nan 0.000 0.426 235 I N 1.060 121.636 120.570 0.010 0.000 2.394 235 I HA -0.202 3.969 4.170 0.001 0.000 0.251 235 I C 1.396 177.507 176.117 -0.009 0.000 1.136 235 I CA 0.819 62.074 61.300 -0.075 0.000 1.425 235 I CB -0.247 37.561 38.000 -0.321 0.000 1.079 235 I HN 0.073 nan 8.210 nan 0.000 0.425 236 D N 0.844 121.283 120.400 0.065 0.000 2.097 236 D HA -0.144 4.496 4.640 0.001 0.000 0.195 236 D C 2.241 178.584 176.300 0.072 0.000 0.989 236 D CA 1.768 55.844 54.000 0.127 0.000 0.827 236 D CB -0.559 40.325 40.800 0.139 0.000 0.966 236 D HN 0.257 nan 8.370 nan 0.000 0.456 237 T N 0.742 115.330 114.554 0.056 0.000 2.720 237 T HA -0.145 4.205 4.350 0.001 0.000 0.268 237 T C 2.004 176.717 174.700 0.022 0.000 1.037 237 T CA 1.797 63.921 62.100 0.039 0.000 1.144 237 T CB -0.320 68.573 68.868 0.041 0.000 0.864 237 T HN 0.222 nan 8.240 nan 0.000 0.444 238 S N 0.411 116.117 115.700 0.011 0.000 2.607 238 S HA 0.108 4.578 4.470 0.001 0.000 0.224 238 S C 0.973 175.559 174.600 -0.023 0.000 0.969 238 S CA 0.375 58.566 58.200 -0.015 0.000 0.927 238 S CB -0.294 62.883 63.200 -0.040 0.000 0.772 238 S HN 0.318 nan 8.310 nan 0.000 0.533 239 K N -0.160 120.242 120.400 0.003 0.000 3.193 239 K HA -0.115 4.205 4.320 0.001 0.000 0.294 239 K C -0.448 176.144 176.600 -0.014 0.000 1.185 239 K CA 0.785 57.075 56.287 0.004 0.000 0.866 239 K CB -2.460 30.036 32.500 -0.006 0.000 1.227 239 K HN 0.441 nan 8.250 nan 0.000 0.467 240 V N 1.546 121.438 119.914 -0.036 0.000 2.555 240 V HA 0.046 4.167 4.120 0.001 0.000 0.286 240 V C 0.805 176.905 176.094 0.010 0.000 1.044 240 V CA -0.520 61.730 62.300 -0.082 0.000 1.026 240 V CB 1.203 32.872 31.823 -0.256 0.000 0.981 240 V HN 0.261 nan 8.190 nan 0.000 0.480 241 N N 4.946 123.627 118.700 -0.031 0.000 2.406 241 N HA 0.118 4.859 4.740 0.001 0.000 0.269 241 N C -0.674 174.810 175.510 -0.043 0.000 1.210 241 N CA -0.041 52.977 53.050 -0.053 0.000 0.966 241 N CB -0.232 38.212 38.487 -0.071 0.000 1.293 241 N HN 0.617 nan 8.380 nan 0.000 0.491 242 Y N 0.750 120.961 120.300 -0.149 0.000 2.602 242 Y HA 0.909 5.459 4.550 0.001 0.000 0.330 242 Y C 0.338 176.024 175.900 -0.357 0.000 1.114 242 Y CA -1.432 56.562 58.100 -0.176 0.000 1.182 242 Y CB 0.928 39.395 38.460 0.010 0.000 1.305 242 Y HN 0.265 nan 8.280 nan 0.000 0.502 243 G N 0.239 108.706 108.800 -0.556 0.000 2.733 243 G HA2 0.539 4.499 3.960 0.001 0.000 0.297 243 G HA3 0.539 4.499 3.960 0.001 0.000 0.297 243 G C -2.297 172.330 174.900 -0.455 0.000 1.422 243 G CA -0.927 43.752 45.100 -0.701 0.000 0.942 243 G HN 0.676 nan 8.290 nan 0.000 0.510 244 V N 0.606 120.395 119.914 -0.208 0.000 2.483 244 V HA 0.858 4.979 4.120 0.001 0.000 0.295 244 V C 0.391 176.532 176.094 0.079 0.000 1.035 244 V CA -0.379 61.908 62.300 -0.021 0.000 0.896 244 V CB 1.523 33.313 31.823 -0.055 0.000 0.986 244 V HN 0.949 nan 8.190 nan 0.000 0.447 245 T N 2.411 117.050 114.554 0.142 0.000 2.787 245 T HA 0.460 4.810 4.350 0.001 0.000 0.297 245 T C -1.016 173.703 174.700 0.032 0.000 1.221 245 T CA -0.317 61.843 62.100 0.099 0.000 1.006 245 T CB 1.935 70.881 68.868 0.130 0.000 1.328 245 T HN 0.510 nan 8.240 nan 0.000 0.509 246 V N 3.482 123.393 119.914 -0.005 0.000 2.763 246 V HA 0.354 4.475 4.120 0.001 0.000 0.306 246 V C 0.389 176.448 176.094 -0.058 0.000 1.059 246 V CA -0.012 62.271 62.300 -0.028 0.000 1.138 246 V CB 0.048 31.849 31.823 -0.036 0.000 0.940 246 V HN 0.740 nan 8.190 nan 0.000 0.489 247 L N 7.879 129.071 121.223 -0.052 0.000 2.483 247 L HA 0.239 4.580 4.340 0.001 0.000 0.275 247 L C -1.958 174.855 176.870 -0.095 0.000 1.220 247 L CA -1.284 53.512 54.840 -0.073 0.000 0.833 247 L CB -0.024 42.035 42.059 -0.001 0.000 1.102 247 L HN 0.548 nan 8.230 nan 0.000 0.490 248 P HA 0.090 nan 4.420 nan 0.000 0.272 248 P C -0.618 176.725 177.300 0.072 0.000 1.223 248 P CA -0.450 62.494 63.100 -0.260 0.000 0.784 248 P CB 0.590 31.812 31.700 -0.796 0.000 0.923 249 T N -0.805 113.808 114.554 0.097 0.000 2.918 249 T HA 0.626 4.976 4.350 0.001 0.000 0.283 249 T C -0.945 173.946 174.700 0.319 0.000 1.001 249 T CA -0.527 61.682 62.100 0.182 0.000 1.041 249 T CB 0.388 69.286 68.868 0.051 0.000 1.028 249 T HN 0.249 nan 8.240 nan 0.000 0.511 250 F N 1.599 121.584 119.950 0.057 0.000 2.562 250 F HA 0.499 5.026 4.527 0.001 0.000 0.319 250 F C 0.349 176.075 175.800 -0.123 0.000 1.154 250 F CA -0.918 57.038 58.000 -0.074 0.000 0.931 250 F CB 1.311 40.187 39.000 -0.207 0.000 1.198 250 F HN 0.907 nan 8.300 nan 0.000 0.444 251 K N 4.661 124.614 120.400 -0.746 0.000 3.071 251 K HA -0.197 4.123 4.320 0.001 0.000 0.265 251 K C 0.913 177.358 176.600 -0.258 0.000 1.060 251 K CA 0.860 56.809 56.287 -0.563 0.000 0.767 251 K CB -1.612 30.477 32.500 -0.684 0.000 1.241 251 K HN 1.480 nan 8.250 nan 0.000 0.486 252 G N -0.307 108.392 108.800 -0.168 0.000 2.175 252 G HA2 -0.331 3.629 3.960 0.001 0.000 0.265 252 G HA3 -0.331 3.629 3.960 0.001 0.000 0.265 252 G C -0.143 174.722 174.900 -0.059 0.000 0.979 252 G CA 0.814 45.858 45.100 -0.094 0.000 0.663 252 G HN 0.343 nan 8.290 nan 0.000 0.533 253 Q N 0.179 119.952 119.800 -0.045 0.000 2.282 253 Q HA 0.484 4.825 4.340 0.001 0.000 0.260 253 Q C -2.547 173.468 176.000 0.026 0.000 0.964 253 Q CA -2.190 53.606 55.803 -0.011 0.000 0.880 253 Q CB 1.906 30.642 28.738 -0.004 0.000 1.286 253 Q HN 0.184 nan 8.270 nan 0.000 0.445 254 P HA 0.074 nan 4.420 nan 0.000 0.272 254 P C -0.376 176.938 177.300 0.024 0.000 1.223 254 P CA -0.011 63.100 63.100 0.017 0.000 0.784 254 P CB 0.629 32.321 31.700 -0.015 0.000 0.923 255 S N 1.707 117.440 115.700 0.055 0.000 2.562 255 S HA 0.091 4.561 4.470 0.001 0.000 0.281 255 S C 0.148 174.724 174.600 -0.040 0.000 1.333 255 S CA -0.091 58.126 58.200 0.028 0.000 1.052 255 S CB -0.189 63.086 63.200 0.125 0.000 0.884 255 S HN 0.251 nan 8.310 nan 0.000 0.506 256 K N 4.026 124.363 120.400 -0.105 0.000 2.419 256 K HA 0.327 4.647 4.320 0.001 0.000 0.244 256 K C -2.554 173.962 176.600 -0.141 0.000 1.045 256 K CA -1.674 54.544 56.287 -0.116 0.000 1.004 256 K CB 1.023 33.446 32.500 -0.128 0.000 1.376 256 K HN 0.376 nan 8.250 nan 0.000 0.460 257 P HA 0.197 nan 4.420 nan 0.000 0.278 257 P C -0.672 176.606 177.300 -0.036 0.000 1.266 257 P CA -0.568 62.487 63.100 -0.076 0.000 0.807 257 P CB 0.635 32.306 31.700 -0.049 0.000 1.094 258 F N -0.642 119.427 119.950 0.198 0.000 2.384 258 F HA 0.224 4.751 4.527 0.001 0.000 0.338 258 F C 0.578 176.558 175.800 0.300 0.000 1.103 258 F CA -0.166 58.022 58.000 0.314 0.000 1.157 258 F CB 0.767 40.072 39.000 0.508 0.000 1.167 258 F HN -0.092 nan 8.300 nan 0.000 0.529 259 V N 2.471 122.689 119.914 0.506 0.000 2.347 259 V HA 0.522 4.642 4.120 0.001 0.000 0.280 259 V C 0.311 176.628 176.094 0.372 0.000 1.021 259 V CA -0.815 61.697 62.300 0.353 0.000 0.847 259 V CB 1.242 33.229 31.823 0.273 0.000 0.990 259 V HN 0.882 nan 8.190 nan 0.000 0.444 260 G N 4.255 113.236 108.800 0.302 0.000 2.607 260 G HA2 0.486 4.446 3.960 0.001 0.000 0.332 260 G HA3 0.486 4.446 3.960 0.001 0.000 0.332 260 G C -0.483 174.513 174.900 0.160 0.000 1.046 260 G CA -0.289 44.973 45.100 0.270 0.000 1.099 260 G HN 0.531 nan 8.290 nan 0.000 0.451 261 V N 4.055 124.049 119.914 0.134 0.000 2.427 261 V HA 0.129 4.250 4.120 0.001 0.000 0.268 261 V C 0.543 176.629 176.094 -0.014 0.000 1.046 261 V CA -0.653 61.613 62.300 -0.056 0.000 0.970 261 V CB 1.040 32.681 31.823 -0.304 0.000 1.001 261 V HN 0.640 nan 8.190 nan 0.000 0.476 262 L N 6.706 127.901 121.223 -0.047 0.000 2.410 262 L HA 0.476 4.817 4.340 0.001 0.000 0.273 262 L C 0.476 177.341 176.870 -0.008 0.000 1.152 262 L CA 1.078 55.883 54.840 -0.057 0.000 0.855 262 L CB 0.931 42.974 42.059 -0.025 0.000 1.129 262 L HN 0.898 nan 8.230 nan 0.000 0.463 263 S N 3.559 119.241 115.700 -0.031 0.000 2.618 263 S HA 0.946 5.416 4.470 0.001 0.000 0.277 263 S C -0.825 173.843 174.600 0.114 0.000 1.138 263 S CA -0.500 57.717 58.200 0.028 0.000 0.844 263 S CB 1.584 64.737 63.200 -0.078 0.000 1.127 263 S HN 0.971 nan 8.310 nan 0.000 0.474 264 A N 0.451 123.323 122.820 0.087 0.000 2.331 264 A HA 0.887 5.207 4.320 0.001 0.000 0.320 264 A C 0.194 177.840 177.584 0.103 0.000 1.138 264 A CA -0.419 51.460 52.037 -0.264 0.000 0.790 264 A CB 0.818 19.389 19.000 -0.716 0.000 1.206 264 A HN 1.450 nan 8.150 nan 0.000 0.470 265 G N 0.837 109.673 108.800 0.060 0.000 2.453 265 G HA2 0.599 4.559 3.960 0.001 0.000 0.323 265 G HA3 0.599 4.559 3.960 0.001 0.000 0.323 265 G C -0.801 174.052 174.900 -0.079 0.000 1.198 265 G CA -0.647 44.447 45.100 -0.009 0.000 0.959 265 G HN 0.681 nan 8.290 nan 0.000 0.482 266 I N 1.589 122.143 120.570 -0.027 0.000 2.359 266 I HA 0.169 4.339 4.170 0.001 0.000 0.294 266 I C 0.152 176.251 176.117 -0.029 0.000 0.987 266 I CA -0.950 60.343 61.300 -0.012 0.000 1.225 266 I CB 1.561 39.590 38.000 0.048 0.000 1.366 266 I HN 0.319 nan 8.210 nan 0.000 0.466 267 N N 3.928 122.616 118.700 -0.020 0.000 2.492 267 N HA 0.087 4.828 4.740 0.001 0.000 0.260 267 N C 0.716 176.210 175.510 -0.027 0.000 1.215 267 N CA 0.246 53.300 53.050 0.007 0.000 0.923 267 N CB 1.639 40.123 38.487 -0.005 0.000 1.092 267 N HN 0.783 nan 8.380 nan 0.000 0.448 268 A N 3.122 125.917 122.820 -0.042 0.000 2.066 268 A HA 0.063 4.383 4.320 0.001 0.000 0.218 268 A C 1.772 179.323 177.584 -0.054 0.000 1.157 268 A CA 1.475 53.486 52.037 -0.043 0.000 0.670 268 A CB -0.350 18.622 19.000 -0.048 0.000 0.804 268 A HN 0.723 nan 8.150 nan 0.000 0.453 269 A N -0.670 122.102 122.820 -0.080 0.000 2.178 269 A HA 0.301 4.621 4.320 0.001 0.000 0.211 269 A C 1.422 178.963 177.584 -0.072 0.000 1.157 269 A CA 0.697 52.683 52.037 -0.084 0.000 0.780 269 A CB -0.518 18.410 19.000 -0.119 0.000 0.828 269 A HN 0.456 nan 8.150 nan 0.000 0.476 270 S N 1.286 116.947 115.700 -0.065 0.000 2.544 270 S HA 0.176 4.647 4.470 0.001 0.000 0.290 270 S C -0.954 173.624 174.600 -0.037 0.000 1.276 270 S CA -0.645 57.521 58.200 -0.056 0.000 1.075 270 S CB 0.695 63.866 63.200 -0.049 0.000 0.849 270 S HN 0.339 nan 8.310 nan 0.000 0.494 271 P HA 0.072 nan 4.420 nan 0.000 0.240 271 P C -0.169 177.127 177.300 -0.007 0.000 1.190 271 P CA 0.440 63.528 63.100 -0.020 0.000 0.781 271 P CB 0.046 31.732 31.700 -0.024 0.000 0.931 272 N N 0.347 119.042 118.700 -0.008 0.000 2.380 272 N HA 0.110 4.850 4.740 0.001 0.000 0.255 272 N C 1.042 176.565 175.510 0.022 0.000 1.158 272 N CA -0.270 52.786 53.050 0.009 0.000 0.878 272 N CB 0.376 38.862 38.487 -0.002 0.000 1.138 272 N HN 0.174 nan 8.380 nan 0.000 0.509 273 K N 1.236 121.650 120.400 0.023 0.000 2.107 273 K HA -0.216 4.104 4.320 0.001 0.000 0.211 273 K C 1.069 177.710 176.600 0.067 0.000 1.049 273 K CA 1.711 58.023 56.287 0.041 0.000 0.927 273 K CB 0.174 32.696 32.500 0.037 0.000 0.714 273 K HN 0.178 nan 8.250 nan 0.000 0.452 274 E N 0.562 120.802 120.200 0.067 0.000 2.152 274 E HA -0.062 4.289 4.350 0.001 0.000 0.192 274 E C 1.901 178.573 176.600 0.120 0.000 0.983 274 E CA 0.626 57.077 56.400 0.086 0.000 0.818 274 E CB 0.013 29.756 29.700 0.073 0.000 0.758 274 E HN 0.213 nan 8.360 nan 0.000 0.467 275 L N 0.091 121.386 121.223 0.121 0.000 2.109 275 L HA -0.050 4.290 4.340 0.001 0.000 0.207 275 L C 2.357 179.305 176.870 0.130 0.000 1.086 275 L CA 0.963 55.914 54.840 0.185 0.000 0.760 275 L CB -0.500 41.659 42.059 0.167 0.000 0.910 275 L HN 0.181 nan 8.230 nan 0.000 0.437 276 A N 0.215 123.075 122.820 0.065 0.000 1.877 276 A HA -0.234 4.087 4.320 0.001 0.000 0.216 276 A C 2.332 179.997 177.584 0.134 0.000 1.186 276 A CA 1.675 53.753 52.037 0.068 0.000 0.620 276 A CB -0.379 18.650 19.000 0.049 0.000 0.822 276 A HN 0.251 nan 8.150 nan 0.000 0.443 277 K N -0.821 119.659 120.400 0.133 0.000 2.103 277 K HA -0.206 4.114 4.320 0.001 0.000 0.207 277 K C 2.111 178.756 176.600 0.074 0.000 1.048 277 K CA 1.625 57.984 56.287 0.121 0.000 0.930 277 K CB -0.067 32.517 32.500 0.140 0.000 0.716 277 K HN 0.550 nan 8.250 nan 0.000 0.444 278 E N 0.379 120.676 120.200 0.163 0.000 2.072 278 E HA -0.190 4.161 4.350 0.001 0.000 0.191 278 E C 1.633 178.464 176.600 0.384 0.000 0.985 278 E CA 1.188 57.748 56.400 0.268 0.000 0.801 278 E CB -0.242 29.688 29.700 0.383 0.000 0.750 278 E HN 0.265 nan 8.360 nan 0.000 0.452 279 F N 0.265 120.274 119.950 0.098 0.000 2.163 279 F HA 0.021 4.548 4.527 0.001 0.000 0.297 279 F C 1.755 177.572 175.800 0.028 0.000 1.094 279 F CA 1.294 59.249 58.000 -0.075 0.000 1.290 279 F CB -0.092 38.552 39.000 -0.593 0.000 1.017 279 F HN 0.041 nan 8.300 nan 0.000 0.483 280 L N -0.287 120.878 121.223 -0.096 0.000 2.095 280 L HA -0.089 4.252 4.340 0.001 0.000 0.204 280 L C 2.331 178.967 176.870 -0.390 0.000 1.080 280 L CA 1.225 55.907 54.840 -0.263 0.000 0.759 280 L CB -0.622 41.301 42.059 -0.227 0.000 0.914 280 L HN 0.119 nan 8.230 nan 0.000 0.439 281 E N 0.008 119.936 120.200 -0.454 0.000 2.072 281 E HA -0.108 4.242 4.350 0.001 0.000 0.190 281 E C 1.409 177.746 176.600 -0.439 0.000 0.982 281 E CA 0.822 56.819 56.400 -0.671 0.000 0.803 281 E CB 0.112 29.389 29.700 -0.705 0.000 0.755 281 E HN 0.469 nan 8.360 nan 0.000 0.453 282 N N -1.127 117.429 118.700 -0.240 0.000 2.254 282 N HA 0.041 4.781 4.740 0.001 0.000 0.190 282 N C 0.452 175.679 175.510 -0.472 0.000 1.107 282 N CA 0.456 53.329 53.050 -0.295 0.000 0.869 282 N CB 0.672 39.008 38.487 -0.253 0.000 0.983 282 N HN 0.189 nan 8.380 nan 0.000 0.487 283 Y N -0.750 119.440 120.300 -0.183 0.000 2.731 283 Y HA 0.182 4.733 4.550 0.001 0.000 0.269 283 Y C 1.665 177.387 175.900 -0.298 0.000 1.156 283 Y CA -0.294 57.688 58.100 -0.196 0.000 1.191 283 Y CB 0.121 38.500 38.460 -0.135 0.000 1.382 283 Y HN -0.145 nan 8.280 nan 0.000 0.477 284 L N 0.138 121.176 121.223 -0.308 0.000 2.084 284 L HA 0.169 4.510 4.340 0.001 0.000 0.202 284 L C 0.846 177.657 176.870 -0.098 0.000 1.074 284 L CA 1.644 56.335 54.840 -0.247 0.000 0.757 284 L CB -0.382 41.500 42.059 -0.295 0.000 0.918 284 L HN 0.105 nan 8.230 nan 0.000 0.444 285 L N 1.361 122.550 121.223 -0.055 0.000 2.803 285 L HA 0.145 4.486 4.340 0.001 0.000 0.241 285 L C -0.177 176.734 176.870 0.068 0.000 1.404 285 L CA -0.075 54.801 54.840 0.061 0.000 1.211 285 L CB -1.383 40.806 42.059 0.216 0.000 1.585 285 L HN 0.414 nan 8.230 nan 0.000 0.430 286 T N -6.619 107.923 114.554 -0.019 0.000 2.901 286 T HA 0.222 4.573 4.350 0.001 0.000 0.293 286 T C 0.554 175.193 174.700 -0.101 0.000 1.084 286 T CA -0.798 61.283 62.100 -0.031 0.000 1.008 286 T CB 2.058 70.889 68.868 -0.062 0.000 1.170 286 T HN 0.018 nan 8.240 nan 0.000 0.509 287 D N 0.317 120.667 120.400 -0.083 0.000 2.154 287 D HA -0.172 4.468 4.640 0.001 0.000 0.190 287 D C 1.752 177.904 176.300 -0.247 0.000 1.003 287 D CA 1.767 55.674 54.000 -0.155 0.000 0.849 287 D CB 0.024 40.810 40.800 -0.024 0.000 0.942 287 D HN 0.693 nan 8.370 nan 0.000 0.446 288 E N -1.029 119.091 120.200 -0.133 0.000 2.204 288 E HA 0.047 4.397 4.350 0.001 0.000 0.194 288 E C 1.907 178.441 176.600 -0.111 0.000 0.989 288 E CA 1.080 57.420 56.400 -0.101 0.000 0.824 288 E CB -0.483 29.192 29.700 -0.043 0.000 0.756 288 E HN 0.374 nan 8.360 nan 0.000 0.477 289 G N -0.054 108.672 108.800 -0.122 0.000 2.404 289 G HA2 -0.147 3.814 3.960 0.001 0.000 0.213 289 G HA3 -0.147 3.814 3.960 0.001 0.000 0.213 289 G C 1.487 176.303 174.900 -0.141 0.000 1.189 289 G CA 0.292 45.333 45.100 -0.099 0.000 0.796 289 G HN 0.184 nan 8.290 nan 0.000 0.532 290 L N 1.207 122.295 121.223 -0.224 0.000 2.083 290 L HA -0.063 4.277 4.340 0.001 0.000 0.209 290 L C 2.961 179.636 176.870 -0.324 0.000 1.083 290 L CA 1.708 56.401 54.840 -0.245 0.000 0.752 290 L CB -0.544 41.369 42.059 -0.244 0.000 0.899 290 L HN 0.543 nan 8.230 nan 0.000 0.433 291 E N 1.031 120.894 120.200 -0.561 0.000 2.118 291 E HA -0.248 4.102 4.350 0.001 0.000 0.195 291 E C 2.143 178.697 176.600 -0.077 0.000 0.992 291 E CA 1.388 57.608 56.400 -0.301 0.000 0.804 291 E CB -0.239 29.314 29.700 -0.244 0.000 0.741 291 E HN 0.397 nan 8.360 nan 0.000 0.458 292 A N 1.284 124.052 122.820 -0.085 0.000 1.898 292 A HA -0.058 4.263 4.320 0.001 0.000 0.216 292 A C 2.516 180.086 177.584 -0.024 0.000 1.181 292 A CA 1.382 53.399 52.037 -0.034 0.000 0.620 292 A CB -0.685 18.301 19.000 -0.022 0.000 0.819 292 A HN 0.197 nan 8.150 nan 0.000 0.442 293 V N 0.761 120.655 119.914 -0.033 0.000 2.295 293 V HA -0.274 3.847 4.120 0.001 0.000 0.246 293 V C 2.385 178.480 176.094 0.002 0.000 1.049 293 V CA 2.353 64.637 62.300 -0.027 0.000 1.024 293 V CB -1.196 30.602 31.823 -0.043 0.000 0.648 293 V HN 0.732 nan 8.190 nan 0.000 0.447 294 N N 0.066 118.789 118.700 0.039 0.000 2.205 294 N HA -0.179 4.562 4.740 0.001 0.000 0.186 294 N C 1.792 177.348 175.510 0.075 0.000 1.015 294 N CA 1.251 54.357 53.050 0.094 0.000 0.862 294 N CB -0.150 38.464 38.487 0.212 0.000 0.986 294 N HN 0.403 nan 8.380 nan 0.000 0.429 295 K N -0.281 120.150 120.400 0.053 0.000 2.148 295 K HA -0.127 4.194 4.320 0.001 0.000 0.204 295 K C 1.120 177.728 176.600 0.014 0.000 1.050 295 K CA 1.070 57.380 56.287 0.039 0.000 0.942 295 K CB -0.100 32.416 32.500 0.027 0.000 0.724 295 K HN 0.314 nan 8.250 nan 0.000 0.446 296 D N 0.760 121.155 120.400 -0.008 0.000 2.083 296 D HA -0.049 4.591 4.640 0.001 0.000 0.199 296 D C -0.093 176.197 176.300 -0.016 0.000 0.980 296 D CA 1.467 55.444 54.000 -0.037 0.000 0.851 296 D CB 0.312 41.061 40.800 -0.084 0.000 0.997 296 D HN -0.190 nan 8.370 nan 0.000 0.449 297 K N -0.195 120.202 120.400 -0.004 0.000 2.371 297 K HA 0.446 4.766 4.320 0.001 0.000 0.251 297 K C -2.541 174.083 176.600 0.040 0.000 0.934 297 K CA -2.338 53.961 56.287 0.020 0.000 0.798 297 K CB 2.366 34.876 32.500 0.016 0.000 1.204 297 K HN -0.022 nan 8.250 nan 0.000 0.427 298 P HA -0.027 nan 4.420 nan 0.000 0.264 298 P C 0.045 177.383 177.300 0.062 0.000 1.183 298 P CA 0.314 63.463 63.100 0.083 0.000 0.763 298 P CB 0.587 32.353 31.700 0.110 0.000 0.807 299 L N 1.481 122.750 121.223 0.077 0.000 2.375 299 L HA 0.148 4.488 4.340 0.001 0.000 0.215 299 L C 1.721 178.620 176.870 0.049 0.000 1.108 299 L CA 1.038 55.913 54.840 0.058 0.000 0.830 299 L CB -0.678 41.430 42.059 0.083 0.000 0.959 299 L HN 0.719 nan 8.230 nan 0.000 0.457 300 G N 0.356 109.199 108.800 0.072 0.000 2.603 300 G HA2 -0.251 3.709 3.960 0.001 0.000 0.245 300 G HA3 -0.251 3.709 3.960 0.001 0.000 0.245 300 G C -0.036 174.911 174.900 0.079 0.000 1.195 300 G CA -0.225 44.919 45.100 0.074 0.000 0.953 300 G HN 0.446 nan 8.290 nan 0.000 0.566 301 A N 0.241 123.099 122.820 0.063 0.000 2.363 301 A HA 0.741 5.061 4.320 0.001 0.000 0.270 301 A C 0.663 178.277 177.584 0.049 0.000 1.121 301 A CA 0.596 52.660 52.037 0.046 0.000 0.800 301 A CB 0.556 19.578 19.000 0.036 0.000 1.052 301 A HN 2.254 nan 8.150 nan 0.000 0.493 302 V N -0.141 119.813 119.914 0.068 0.000 2.732 302 V HA 0.742 4.863 4.120 0.001 0.000 0.310 302 V C 1.018 177.178 176.094 0.109 0.000 1.053 302 V CA -0.068 62.298 62.300 0.110 0.000 0.957 302 V CB 1.031 32.986 31.823 0.220 0.000 1.018 302 V HN 1.228 nan 8.190 nan 0.000 0.452 303 A N 2.738 125.598 122.820 0.066 0.000 2.066 303 A HA 0.160 4.480 4.320 0.001 0.000 0.218 303 A C 1.082 178.750 177.584 0.140 0.000 1.157 303 A CA 0.804 52.862 52.037 0.036 0.000 0.670 303 A CB -0.468 18.450 19.000 -0.135 0.000 0.804 303 A HN 1.017 nan 8.150 nan 0.000 0.453 304 L N 0.470 121.771 121.223 0.130 0.000 2.360 304 L HA 0.210 4.550 4.340 0.001 0.000 0.276 304 L C 1.027 177.981 176.870 0.140 0.000 1.121 304 L CA 0.172 55.071 54.840 0.098 0.000 0.845 304 L CB 0.456 42.587 42.059 0.119 0.000 1.143 304 L HN 0.237 nan 8.230 nan 0.000 0.452 305 K N 1.859 122.239 120.400 -0.034 0.000 2.026 305 K HA -0.150 4.171 4.320 0.001 0.000 0.208 305 K C 2.012 178.628 176.600 0.027 0.000 1.048 305 K CA 1.671 57.874 56.287 -0.140 0.000 0.929 305 K CB -0.151 32.114 32.500 -0.393 0.000 0.713 305 K HN 0.913 nan 8.250 nan 0.000 0.439 306 S N 0.441 116.168 115.700 0.045 0.000 2.370 306 S HA -0.225 4.246 4.470 0.001 0.000 0.226 306 S C 2.067 176.758 174.600 0.152 0.000 1.033 306 S CA 1.120 59.369 58.200 0.082 0.000 1.011 306 S CB -0.543 62.704 63.200 0.078 0.000 0.852 306 S HN 0.408 nan 8.310 nan 0.000 0.457 307 Y N 2.172 122.502 120.300 0.049 0.000 2.475 307 Y HA 0.219 4.770 4.550 0.001 0.000 0.289 307 Y C 2.279 178.226 175.900 0.079 0.000 1.121 307 Y CA 1.059 59.193 58.100 0.057 0.000 1.257 307 Y CB -0.362 38.129 38.460 0.051 0.000 1.026 307 Y HN 0.397 nan 8.280 nan 0.000 0.555 308 E N 0.960 121.189 120.200 0.049 0.000 2.072 308 E HA -0.188 4.163 4.350 0.001 0.000 0.191 308 E C 1.617 178.213 176.600 -0.007 0.000 0.985 308 E CA 1.906 58.316 56.400 0.016 0.000 0.801 308 E CB -0.311 29.534 29.700 0.242 0.000 0.750 308 E HN 0.587 nan 8.360 nan 0.000 0.452 309 E N -0.334 119.895 120.200 0.048 0.000 2.463 309 E HA -0.173 4.177 4.350 0.001 0.000 0.201 309 E C 1.408 177.999 176.600 -0.015 0.000 1.045 309 E CA 0.868 57.288 56.400 0.034 0.000 0.872 309 E CB 0.045 29.776 29.700 0.050 0.000 0.797 309 E HN 0.272 nan 8.360 nan 0.000 0.538 310 E N 0.209 120.363 120.200 -0.077 0.000 2.201 310 E HA 0.058 4.408 4.350 0.001 0.000 0.193 310 E C 1.699 178.203 176.600 -0.160 0.000 0.957 310 E CA 0.210 56.550 56.400 -0.099 0.000 0.858 310 E CB 0.220 29.877 29.700 -0.072 0.000 0.816 310 E HN 0.127 nan 8.360 nan 0.000 0.475 311 L N 0.049 121.104 121.223 -0.280 0.000 2.240 311 L HA 0.096 4.436 4.340 0.001 0.000 0.211 311 L C 2.089 178.902 176.870 -0.095 0.000 1.106 311 L CA 0.773 55.483 54.840 -0.216 0.000 0.793 311 L CB -0.270 41.613 42.059 -0.293 0.000 0.927 311 L HN 0.151 nan 8.230 nan 0.000 0.446 312 A N -0.135 122.643 122.820 -0.071 0.000 2.248 312 A HA -0.157 4.163 4.320 0.001 0.000 0.210 312 A C 2.143 179.708 177.584 -0.032 0.000 1.174 312 A CA 1.005 53.023 52.037 -0.031 0.000 0.750 312 A CB -0.353 18.643 19.000 -0.007 0.000 0.780 312 A HN 0.314 nan 8.150 nan 0.000 0.478 313 K N 0.036 120.412 120.400 -0.041 0.000 2.211 313 K HA -0.119 4.201 4.320 0.001 0.000 0.203 313 K C 0.262 176.833 176.600 -0.048 0.000 1.050 313 K CA 0.873 57.137 56.287 -0.037 0.000 0.945 313 K CB -0.057 32.424 32.500 -0.033 0.000 0.732 313 K HN 0.534 nan 8.250 nan 0.000 0.451 314 D N 1.054 121.421 120.400 -0.054 0.000 2.336 314 D HA 0.019 4.660 4.640 0.001 0.000 0.249 314 D C -1.625 174.621 176.300 -0.090 0.000 1.213 314 D CA -2.302 51.651 54.000 -0.078 0.000 0.870 314 D CB 1.219 41.977 40.800 -0.069 0.000 1.076 314 D HN -0.130 nan 8.370 nan 0.000 0.483 315 P HA -0.227 nan 4.420 nan 0.000 0.217 315 P C 1.013 178.243 177.300 -0.116 0.000 1.151 315 P CA 1.247 64.284 63.100 -0.105 0.000 0.849 315 P CB 0.257 31.880 31.700 -0.129 0.000 0.787 316 R N -0.572 119.799 120.500 -0.215 0.000 2.075 316 R HA -0.012 4.329 4.340 0.001 0.000 0.232 316 R C 2.643 178.947 176.300 0.007 0.000 1.126 316 R CA 1.156 57.075 56.100 -0.302 0.000 0.963 316 R CB -0.836 28.918 30.300 -0.910 0.000 0.858 316 R HN 0.238 nan 8.270 nan 0.000 0.435 317 I N 0.697 121.306 120.570 0.065 0.000 2.315 317 I HA -0.192 3.978 4.170 0.001 0.000 0.248 317 I C 2.489 178.663 176.117 0.094 0.000 1.117 317 I CA 1.046 62.458 61.300 0.185 0.000 1.404 317 I CB -0.267 37.808 38.000 0.126 0.000 1.071 317 I HN 0.185 nan 8.210 nan 0.000 0.419 318 A N 0.529 123.369 122.820 0.033 0.000 2.015 318 A HA -0.027 4.293 4.320 0.001 0.000 0.219 318 A C 2.475 180.068 177.584 0.016 0.000 1.163 318 A CA 1.519 53.564 52.037 0.013 0.000 0.646 318 A CB -0.561 18.436 19.000 -0.005 0.000 0.806 318 A HN 0.412 nan 8.150 nan 0.000 0.448 319 A N -0.967 121.874 122.820 0.034 0.000 1.929 319 A HA -0.003 4.318 4.320 0.001 0.000 0.216 319 A C 2.246 179.865 177.584 0.057 0.000 1.176 319 A CA 1.992 54.052 52.037 0.039 0.000 0.628 319 A CB -1.034 17.995 19.000 0.048 0.000 0.816 319 A HN 0.387 nan 8.150 nan 0.000 0.444 320 T N -0.273 114.348 114.554 0.112 0.000 2.788 320 T HA -0.156 4.195 4.350 0.001 0.000 0.268 320 T C 1.898 176.621 174.700 0.039 0.000 1.044 320 T CA 1.860 64.020 62.100 0.099 0.000 1.139 320 T CB -0.240 68.717 68.868 0.148 0.000 0.867 320 T HN 0.400 nan 8.240 nan 0.000 0.454 321 M N 1.502 121.112 119.600 0.016 0.000 2.156 321 M HA 0.050 4.530 4.480 0.001 0.000 0.264 321 M C 2.036 178.279 176.300 -0.095 0.000 1.067 321 M CA 1.475 56.748 55.300 -0.045 0.000 1.131 321 M CB -0.484 32.068 32.600 -0.080 0.000 1.368 321 M HN 0.090 nan 8.290 nan 0.000 0.416 322 E N 0.243 120.405 120.200 -0.064 0.000 2.058 322 E HA -0.210 4.140 4.350 0.001 0.000 0.194 322 E C 1.755 178.301 176.600 -0.089 0.000 0.997 322 E CA 1.890 58.244 56.400 -0.075 0.000 0.801 322 E CB -0.349 29.327 29.700 -0.041 0.000 0.746 322 E HN 0.555 nan 8.360 nan 0.000 0.450 323 N N -0.139 118.529 118.700 -0.054 0.000 2.223 323 N HA -0.133 4.608 4.740 0.001 0.000 0.185 323 N C 1.490 176.956 175.510 -0.074 0.000 1.016 323 N CA 1.210 54.230 53.050 -0.050 0.000 0.863 323 N CB -0.253 38.225 38.487 -0.016 0.000 0.983 323 N HN 0.316 nan 8.380 nan 0.000 0.429 324 A N 1.315 124.083 122.820 -0.087 0.000 1.840 324 A HA -0.121 4.199 4.320 0.001 0.000 0.214 324 A C 2.010 179.367 177.584 -0.378 0.000 1.198 324 A CA 1.032 53.009 52.037 -0.099 0.000 0.608 324 A CB -0.695 18.327 19.000 0.037 0.000 0.839 324 A HN 0.290 nan 8.150 nan 0.000 0.443 325 Q N -0.969 118.460 119.800 -0.618 0.000 2.449 325 Q HA -0.171 4.169 4.340 0.001 0.000 0.214 325 Q C 1.444 177.188 176.000 -0.427 0.000 0.986 325 Q CA 1.526 56.820 55.803 -0.848 0.000 0.893 325 Q CB -0.103 28.289 28.738 -0.578 0.000 0.940 325 Q HN 0.481 nan 8.270 nan 0.000 0.477 326 K N -0.617 119.627 120.400 -0.259 0.000 2.354 326 K HA 0.116 4.437 4.320 0.001 0.000 0.194 326 K C 0.412 176.950 176.600 -0.102 0.000 1.038 326 K CA 0.177 56.377 56.287 -0.145 0.000 1.052 326 K CB 0.890 33.330 32.500 -0.100 0.000 0.861 326 K HN 0.164 nan 8.250 nan 0.000 0.535 327 G N -0.188 108.551 108.800 -0.101 0.000 2.502 327 G HA2 0.189 4.149 3.960 0.001 0.000 0.305 327 G HA3 0.189 4.149 3.960 0.001 0.000 0.305 327 G C -0.948 173.957 174.900 0.009 0.000 1.190 327 G CA -0.419 44.657 45.100 -0.039 0.000 0.933 327 G HN -0.015 nan 8.290 nan 0.000 0.503 328 E N -0.229 119.996 120.200 0.042 0.000 2.249 328 E HA 0.232 4.583 4.350 0.001 0.000 0.280 328 E C -0.098 176.644 176.600 0.236 0.000 1.016 328 E CA -0.431 56.044 56.400 0.125 0.000 0.830 328 E CB 1.503 31.289 29.700 0.145 0.000 1.081 328 E HN 0.238 nan 8.360 nan 0.000 0.395 329 I N 3.566 124.277 120.570 0.234 0.000 2.618 329 I HA -0.021 4.150 4.170 0.001 0.000 0.284 329 I C 1.176 177.529 176.117 0.394 0.000 1.146 329 I CA 0.452 61.907 61.300 0.260 0.000 1.425 329 I CB 0.316 38.376 38.000 0.099 0.000 1.383 329 I HN 0.383 nan 8.210 nan 0.000 0.562 330 M N 8.829 128.724 119.600 0.492 0.000 2.268 330 M HA 0.183 4.663 4.480 0.001 0.000 0.349 330 M C -2.233 174.173 176.300 0.177 0.000 1.485 330 M CA -1.277 54.220 55.300 0.327 0.000 1.094 330 M CB 0.479 33.177 32.600 0.163 0.000 1.843 330 M HN 0.211 nan 8.290 nan 0.000 0.460 331 P HA 0.018 nan 4.420 nan 0.000 0.264 331 P C -0.741 176.410 177.300 -0.249 0.000 1.193 331 P CA 0.148 63.007 63.100 -0.402 0.000 0.763 331 P CB 0.299 31.593 31.700 -0.676 0.000 0.810 332 N N 2.873 121.507 118.700 -0.110 0.000 2.314 332 N HA 0.026 4.766 4.740 0.001 0.000 0.200 332 N C 0.486 176.013 175.510 0.029 0.000 1.135 332 N CA -0.067 52.972 53.050 -0.018 0.000 0.835 332 N CB -0.833 37.732 38.487 0.130 0.000 0.989 332 N HN 0.394 nan 8.380 nan 0.000 0.478 333 I N -3.372 117.148 120.570 -0.083 0.000 2.886 333 I HA 0.360 4.531 4.170 0.001 0.000 0.299 333 I C -1.349 174.725 176.117 -0.072 0.000 1.044 333 I CA -1.998 59.276 61.300 -0.044 0.000 1.310 333 I CB 0.667 38.529 38.000 -0.230 0.000 1.441 333 I HN -0.285 nan 8.210 nan 0.000 0.578 334 P HA -0.066 nan 4.420 nan 0.000 0.225 334 P C 1.035 178.322 177.300 -0.022 0.000 1.156 334 P CA 1.093 64.186 63.100 -0.013 0.000 0.787 334 P CB 0.145 31.854 31.700 0.015 0.000 0.802 335 Q N -1.190 118.558 119.800 -0.088 0.000 2.500 335 Q HA -0.033 4.308 4.340 0.001 0.000 0.213 335 Q C 2.030 178.084 176.000 0.089 0.000 0.974 335 Q CA 0.867 56.647 55.803 -0.038 0.000 0.918 335 Q CB -0.752 27.858 28.738 -0.214 0.000 0.980 335 Q HN 0.124 nan 8.270 nan 0.000 0.505 336 M N -0.496 119.099 119.600 -0.008 0.000 2.229 336 M HA -0.097 4.383 4.480 0.001 0.000 0.264 336 M C 1.610 177.918 176.300 0.014 0.000 1.063 336 M CA 1.385 56.657 55.300 -0.047 0.000 1.114 336 M CB -0.194 32.301 32.600 -0.176 0.000 1.387 336 M HN 0.066 nan 8.290 nan 0.000 0.420 337 S N 0.481 116.255 115.700 0.122 0.000 2.370 337 S HA -0.140 4.331 4.470 0.001 0.000 0.226 337 S C 2.089 176.831 174.600 0.236 0.000 1.033 337 S CA 1.357 59.692 58.200 0.225 0.000 1.011 337 S CB -0.913 62.371 63.200 0.141 0.000 0.852 337 S HN 0.661 nan 8.310 nan 0.000 0.457 338 A N 1.293 124.224 122.820 0.186 0.000 1.902 338 A HA -0.045 4.275 4.320 0.001 0.000 0.217 338 A C 1.888 179.586 177.584 0.189 0.000 1.181 338 A CA 1.439 53.594 52.037 0.197 0.000 0.623 338 A CB -0.958 18.149 19.000 0.177 0.000 0.818 338 A HN 0.487 nan 8.150 nan 0.000 0.443 339 F N -0.606 119.325 119.950 -0.031 0.000 2.091 339 F HA -0.276 4.252 4.527 0.001 0.000 0.299 339 F C 2.060 177.752 175.800 -0.180 0.000 1.103 339 F CA 2.082 59.945 58.000 -0.229 0.000 1.228 339 F CB -0.496 38.217 39.000 -0.478 0.000 0.984 339 F HN 0.431 nan 8.300 nan 0.000 0.477 340 W N -1.034 120.304 121.300 0.063 0.000 2.332 340 W HA -0.270 4.391 4.660 0.001 0.000 0.321 340 W C 2.573 179.057 176.519 -0.059 0.000 1.219 340 W CA 1.490 58.812 57.345 -0.037 0.000 1.277 340 W CB -1.191 28.313 29.460 0.073 0.000 1.161 340 W HN 0.182 nan 8.180 nan 0.000 0.476 341 Y N 0.976 121.382 120.300 0.176 0.000 2.181 341 Y HA -0.271 4.279 4.550 0.001 0.000 0.288 341 Y C 2.340 178.247 175.900 0.012 0.000 1.146 341 Y CA 2.182 60.332 58.100 0.083 0.000 1.164 341 Y CB -0.654 37.849 38.460 0.072 0.000 0.982 341 Y HN -0.069 nan 8.280 nan 0.000 0.515 342 A N -0.694 122.081 122.820 -0.074 0.000 1.898 342 A HA -0.142 4.178 4.320 0.001 0.000 0.216 342 A C 2.251 179.691 177.584 -0.240 0.000 1.181 342 A CA 1.953 53.881 52.037 -0.182 0.000 0.620 342 A CB -1.224 17.719 19.000 -0.095 0.000 0.819 342 A HN 0.337 nan 8.150 nan 0.000 0.442 343 V N -0.151 119.584 119.914 -0.299 0.000 2.453 343 V HA -0.185 3.936 4.120 0.001 0.000 0.247 343 V C 2.587 178.617 176.094 -0.108 0.000 1.048 343 V CA 1.963 64.110 62.300 -0.255 0.000 1.049 343 V CB -0.797 30.727 31.823 -0.498 0.000 0.672 343 V HN 0.603 nan 8.190 nan 0.000 0.457 344 R N 0.062 120.515 120.500 -0.079 0.000 2.091 344 R HA -0.183 4.157 4.340 0.001 0.000 0.238 344 R C 2.324 178.563 176.300 -0.102 0.000 1.136 344 R CA 2.206 58.287 56.100 -0.032 0.000 0.959 344 R CB -0.403 29.899 30.300 0.003 0.000 0.856 344 R HN 0.573 nan 8.270 nan 0.000 0.437 345 T N 0.544 114.964 114.554 -0.223 0.000 2.701 345 T HA -0.067 4.283 4.350 0.001 0.000 0.263 345 T C 1.880 176.506 174.700 -0.123 0.000 1.040 345 T CA 1.215 63.188 62.100 -0.212 0.000 1.147 345 T CB -0.382 68.286 68.868 -0.333 0.000 0.865 345 T HN 0.420 nan 8.240 nan 0.000 0.426 346 A N 1.305 124.055 122.820 -0.117 0.000 1.884 346 A HA -0.139 4.181 4.320 0.001 0.000 0.219 346 A C 2.615 180.177 177.584 -0.037 0.000 1.197 346 A CA 1.962 53.958 52.037 -0.069 0.000 0.637 346 A CB -1.290 17.672 19.000 -0.064 0.000 0.827 346 A HN 0.345 nan 8.150 nan 0.000 0.450 347 V N 0.397 120.302 119.914 -0.015 0.000 2.295 347 V HA -0.238 3.882 4.120 0.001 0.000 0.246 347 V C 2.458 178.546 176.094 -0.010 0.000 1.049 347 V CA 1.757 64.063 62.300 0.009 0.000 1.024 347 V CB -0.666 31.193 31.823 0.060 0.000 0.648 347 V HN 0.522 nan 8.190 nan 0.000 0.447 348 I N 0.735 121.292 120.570 -0.021 0.000 2.226 348 I HA -0.185 3.985 4.170 0.001 0.000 0.245 348 I C 2.289 178.386 176.117 -0.033 0.000 1.100 348 I CA 1.597 62.880 61.300 -0.028 0.000 1.374 348 I CB -1.483 36.496 38.000 -0.034 0.000 1.057 348 I HN 0.387 nan 8.210 nan 0.000 0.413 349 N N 1.152 119.829 118.700 -0.038 0.000 2.188 349 N HA -0.072 4.669 4.740 0.001 0.000 0.184 349 N C 1.904 177.397 175.510 -0.029 0.000 1.018 349 N CA 1.556 54.585 53.050 -0.034 0.000 0.858 349 N CB -0.229 38.235 38.487 -0.039 0.000 0.989 349 N HN 0.350 nan 8.380 nan 0.000 0.426 350 A N 0.558 123.362 122.820 -0.028 0.000 1.929 350 A HA 0.164 4.485 4.320 0.001 0.000 0.216 350 A C 2.193 179.760 177.584 -0.029 0.000 1.176 350 A CA 1.543 53.564 52.037 -0.026 0.000 0.628 350 A CB -0.573 18.413 19.000 -0.023 0.000 0.816 350 A HN 0.283 nan 8.150 nan 0.000 0.444 351 A N 0.086 122.887 122.820 -0.031 0.000 2.119 351 A HA 0.067 4.387 4.320 0.001 0.000 0.216 351 A C 2.288 179.849 177.584 -0.038 0.000 1.152 351 A CA 1.787 53.801 52.037 -0.038 0.000 0.708 351 A CB -0.513 18.462 19.000 -0.041 0.000 0.805 351 A HN 0.827 nan 8.150 nan 0.000 0.460 352 S N -2.885 112.796 115.700 -0.033 0.000 2.483 352 S HA 0.408 4.879 4.470 0.001 0.000 0.221 352 S C 1.513 176.097 174.600 -0.027 0.000 1.030 352 S CA 1.107 59.289 58.200 -0.030 0.000 0.925 352 S CB 0.138 63.322 63.200 -0.026 0.000 0.795 352 S HN 1.698 nan 8.310 nan 0.000 0.511 353 G N 1.626 110.411 108.800 -0.026 0.000 2.218 353 G HA2 -0.266 3.694 3.960 0.001 0.000 0.216 353 G HA3 -0.266 3.694 3.960 0.001 0.000 0.216 353 G C 0.940 175.829 174.900 -0.018 0.000 0.994 353 G CA 0.252 45.338 45.100 -0.022 0.000 0.637 353 G HN 0.401 nan 8.290 nan 0.000 0.505 354 R N 0.114 120.603 120.500 -0.019 0.000 2.134 354 R HA -0.098 4.243 4.340 0.001 0.000 0.248 354 R C 1.146 177.437 176.300 -0.015 0.000 1.143 354 R CA 2.124 58.214 56.100 -0.016 0.000 0.957 354 R CB -0.093 30.196 30.300 -0.018 0.000 0.867 354 R HN 0.596 nan 8.270 nan 0.000 0.441 355 Q N -1.200 118.590 119.800 -0.017 0.000 2.451 355 Q HA 0.220 4.561 4.340 0.001 0.000 0.281 355 Q C -0.892 175.099 176.000 -0.014 0.000 1.099 355 Q CA -0.662 55.132 55.803 -0.015 0.000 0.806 355 Q CB 2.424 31.152 28.738 -0.016 0.000 1.419 355 Q HN 0.130 nan 8.270 nan 0.000 0.427 356 T N -2.232 112.315 114.554 -0.011 0.000 2.868 356 T HA 0.154 4.505 4.350 0.001 0.000 0.292 356 T C 1.431 176.125 174.700 -0.010 0.000 1.028 356 T CA -0.703 61.391 62.100 -0.009 0.000 1.059 356 T CB 0.669 69.534 68.868 -0.005 0.000 0.991 356 T HN 0.353 nan 8.240 nan 0.000 0.531 357 V N 0.828 120.737 119.914 -0.008 0.000 2.317 357 V HA -0.205 3.916 4.120 0.001 0.000 0.251 357 V C 2.539 178.629 176.094 -0.008 0.000 1.065 357 V CA 2.200 64.494 62.300 -0.009 0.000 1.049 357 V CB -0.807 31.013 31.823 -0.004 0.000 0.651 357 V HN 0.922 nan 8.190 nan 0.000 0.450 358 D N -0.371 120.027 120.400 -0.003 0.000 2.149 358 D HA -0.041 4.600 4.640 0.001 0.000 0.201 358 D C 2.145 178.442 176.300 -0.004 0.000 0.972 358 D CA 1.515 55.514 54.000 -0.002 0.000 0.835 358 D CB 0.056 40.858 40.800 0.002 0.000 0.966 358 D HN 0.433 nan 8.370 nan 0.000 0.476 359 A N 0.631 123.448 122.820 -0.005 0.000 1.878 359 A HA 0.167 4.488 4.320 0.001 0.000 0.213 359 A C 2.297 179.875 177.584 -0.011 0.000 1.192 359 A CA 1.628 53.662 52.037 -0.006 0.000 0.619 359 A CB -0.723 18.274 19.000 -0.005 0.000 0.837 359 A HN 0.202 nan 8.150 nan 0.000 0.446 360 A N -0.170 122.641 122.820 -0.015 0.000 1.940 360 A HA -0.087 4.233 4.320 0.001 0.000 0.219 360 A C 2.164 179.733 177.584 -0.026 0.000 1.176 360 A CA 1.607 53.630 52.037 -0.023 0.000 0.631 360 A CB -0.599 18.385 19.000 -0.025 0.000 0.814 360 A HN 0.464 nan 8.150 nan 0.000 0.446 361 L N -1.228 119.983 121.223 -0.019 0.000 2.109 361 L HA -0.104 4.236 4.340 0.001 0.000 0.207 361 L C 3.064 179.924 176.870 -0.018 0.000 1.086 361 L CA 0.836 55.666 54.840 -0.018 0.000 0.760 361 L CB -0.427 41.625 42.059 -0.011 0.000 0.910 361 L HN 0.442 nan 8.230 nan 0.000 0.437 362 A N -0.011 122.802 122.820 -0.012 0.000 1.898 362 A HA -0.119 4.202 4.320 0.001 0.000 0.216 362 A C 2.456 180.036 177.584 -0.006 0.000 1.181 362 A CA 1.546 53.579 52.037 -0.007 0.000 0.620 362 A CB -0.590 18.409 19.000 -0.002 0.000 0.819 362 A HN 0.378 nan 8.150 nan 0.000 0.442 363 A N -0.358 122.457 122.820 -0.010 0.000 2.015 363 A HA 0.277 4.597 4.320 0.001 0.000 0.219 363 A C 2.338 179.913 177.584 -0.015 0.000 1.163 363 A CA 1.610 53.642 52.037 -0.008 0.000 0.646 363 A CB -0.700 18.294 19.000 -0.010 0.000 0.806 363 A HN 0.960 nan 8.150 nan 0.000 0.448 364 A N -0.919 121.882 122.820 -0.033 0.000 2.014 364 A HA -0.130 4.190 4.320 0.001 0.000 0.218 364 A C 2.056 179.620 177.584 -0.034 0.000 1.163 364 A CA 1.321 53.326 52.037 -0.054 0.000 0.652 364 A CB -0.362 18.585 19.000 -0.088 0.000 0.808 364 A HN 0.604 nan 8.150 nan 0.000 0.449 365 Q N -0.631 119.157 119.800 -0.019 0.000 2.245 365 Q HA -0.105 4.235 4.340 0.001 0.000 0.201 365 Q C 2.207 178.222 176.000 0.025 0.000 0.955 365 Q CA 1.696 57.499 55.803 -0.001 0.000 0.870 365 Q CB -0.168 28.569 28.738 -0.002 0.000 0.945 365 Q HN 0.899 nan 8.270 nan 0.000 0.461 366 T N -1.641 112.927 114.554 0.023 0.000 2.942 366 T HA -0.015 4.335 4.350 0.001 0.000 0.265 366 T C 1.455 176.184 174.700 0.049 0.000 1.062 366 T CA 0.873 62.995 62.100 0.036 0.000 1.139 366 T CB -0.041 68.844 68.868 0.029 0.000 0.883 366 T HN 0.061 nan 8.240 nan 0.000 0.468 367 N N 2.280 121.008 118.700 0.046 0.000 2.171 367 N HA 0.181 4.922 4.740 0.001 0.000 0.184 367 N C 2.218 177.788 175.510 0.100 0.000 1.021 367 N CA 1.461 54.558 53.050 0.078 0.000 0.854 367 N CB -0.827 37.701 38.487 0.068 0.000 0.994 367 N HN 0.586 nan 8.380 nan 0.000 0.426 368 A N 0.529 123.395 122.820 0.077 0.000 1.972 368 A HA 0.072 4.392 4.320 0.001 0.000 0.219 368 A C 2.238 179.898 177.584 0.126 0.000 1.169 368 A CA 1.809 53.908 52.037 0.104 0.000 0.635 368 A CB -0.631 18.413 19.000 0.072 0.000 0.810 368 A HN 0.316 nan 8.150 nan 0.000 0.446 369 A N -0.382 122.500 122.820 0.104 0.000 1.898 369 A HA 0.338 4.658 4.320 0.001 0.000 0.214 369 A C 2.470 180.107 177.584 0.087 0.000 1.183 369 A CA 1.611 53.709 52.037 0.102 0.000 0.622 369 A CB -0.890 18.162 19.000 0.086 0.000 0.824 369 A HN 0.898 nan 8.150 nan 0.000 0.444 370 A N -0.666 122.202 122.820 0.079 0.000 1.873 370 A HA -0.061 4.259 4.320 0.001 0.000 0.215 370 A C 2.188 179.813 177.584 0.069 0.000 1.186 370 A CA 2.143 54.221 52.037 0.069 0.000 0.616 370 A CB -0.525 18.514 19.000 0.064 0.000 0.823 370 A HN 0.568 nan 8.150 nan 0.000 0.442 371 M N 0.367 120.017 119.600 0.083 0.000 2.213 371 M HA 0.008 4.488 4.480 0.001 0.000 0.263 371 M C 1.954 178.292 176.300 0.064 0.000 1.062 371 M CA 1.659 57.000 55.300 0.069 0.000 1.105 371 M CB -0.499 32.160 32.600 0.097 0.000 1.385 371 M HN 0.349 nan 8.290 nan 0.000 0.417 372 A N -0.880 121.990 122.820 0.084 0.000 1.897 372 A HA -0.089 4.231 4.320 0.001 0.000 0.215 372 A C 2.242 179.863 177.584 0.061 0.000 1.181 372 A CA 1.928 54.013 52.037 0.079 0.000 0.620 372 A CB -1.406 17.657 19.000 0.104 0.000 0.821 372 A HN 0.671 nan 8.150 nan 0.000 0.443 373 T N -2.460 112.131 114.554 0.061 0.000 3.043 373 T HA 0.030 4.380 4.350 0.001 0.000 0.263 373 T C 1.660 176.392 174.700 0.052 0.000 1.094 373 T CA 1.154 63.286 62.100 0.054 0.000 1.127 373 T CB -0.285 68.615 68.868 0.054 0.000 0.905 373 T HN 0.165 nan 8.240 nan 0.000 0.490 374 L N 1.024 122.277 121.223 0.050 0.000 2.376 374 L HA 0.237 4.577 4.340 0.001 0.000 0.219 374 L C 2.489 179.383 176.870 0.040 0.000 1.133 374 L CA 1.367 56.233 54.840 0.044 0.000 0.816 374 L CB -0.427 41.652 42.059 0.033 0.000 0.933 374 L HN 0.318 nan 8.230 nan 0.000 0.449 375 E N -0.595 119.628 120.200 0.038 0.000 2.216 375 E HA -0.209 4.142 4.350 0.001 0.000 0.192 375 E C 1.936 178.563 176.600 0.044 0.000 0.988 375 E CA 0.642 57.062 56.400 0.033 0.000 0.834 375 E CB 0.152 29.871 29.700 0.031 0.000 0.772 375 E HN 0.502 nan 8.360 nan 0.000 0.479 376 K N 0.754 121.184 120.400 0.050 0.000 2.057 376 K HA -0.110 4.210 4.320 0.001 0.000 0.206 376 K C 2.227 178.870 176.600 0.071 0.000 1.050 376 K CA 0.806 57.125 56.287 0.054 0.000 0.935 376 K CB -0.161 32.368 32.500 0.049 0.000 0.715 376 K HN 0.185 nan 8.250 nan 0.000 0.439 377 L N 0.916 122.191 121.223 0.086 0.000 1.989 377 L HA -0.215 4.126 4.340 0.001 0.000 0.211 377 L C 2.074 179.057 176.870 0.189 0.000 1.071 377 L CA 1.817 56.741 54.840 0.141 0.000 0.749 377 L CB -0.491 41.649 42.059 0.135 0.000 0.890 377 L HN 0.334 nan 8.230 nan 0.000 0.431 378 M N -0.092 119.577 119.600 0.115 0.000 2.108 378 M HA -0.248 4.232 4.480 0.001 0.000 0.261 378 M C 2.169 178.530 176.300 0.102 0.000 1.066 378 M CA 1.745 57.100 55.300 0.092 0.000 1.107 378 M CB -0.785 31.834 32.600 0.032 0.000 1.356 378 M HN 0.197 nan 8.290 nan 0.000 0.406 379 K N -0.138 120.309 120.400 0.077 0.000 2.228 379 K HA 0.096 4.416 4.320 0.001 0.000 0.202 379 K C 1.777 178.413 176.600 0.060 0.000 1.051 379 K CA 1.156 57.475 56.287 0.054 0.000 0.960 379 K CB -0.176 32.348 32.500 0.041 0.000 0.743 379 K HN 0.250 nan 8.250 nan 0.000 0.458 380 A N -0.550 122.318 122.820 0.079 0.000 1.874 380 A HA -0.015 4.306 4.320 0.001 0.000 0.214 380 A C 1.952 179.556 177.584 0.034 0.000 1.189 380 A CA 0.901 52.968 52.037 0.050 0.000 0.615 380 A CB -0.735 18.276 19.000 0.019 0.000 0.830 380 A HN 0.294 nan 8.150 nan 0.000 0.443 381 F N 0.431 120.390 119.950 0.015 0.000 2.216 381 F HA -0.116 4.411 4.527 0.001 0.000 0.300 381 F C 2.334 178.123 175.800 -0.019 0.000 1.085 381 F CA 1.799 59.802 58.000 0.006 0.000 1.326 381 F CB -0.053 38.948 39.000 0.001 0.000 1.027 381 F HN 0.444 nan 8.300 nan 0.000 0.497 382 E N -0.254 120.040 120.200 0.156 0.000 2.028 382 E HA -0.186 4.165 4.350 0.001 0.000 0.190 382 E C 2.177 178.735 176.600 -0.069 0.000 0.984 382 E CA 1.549 57.973 56.400 0.040 0.000 0.800 382 E CB -0.149 29.559 29.700 0.013 0.000 0.758 382 E HN 0.339 nan 8.360 nan 0.000 0.448 383 S N 0.094 115.728 115.700 -0.111 0.000 2.562 383 S HA -0.056 4.415 4.470 0.001 0.000 0.221 383 S C 1.829 176.126 174.600 -0.505 0.000 0.975 383 S CA 0.316 58.311 58.200 -0.342 0.000 0.918 383 S CB 0.132 63.206 63.200 -0.211 0.000 0.772 383 S HN 0.317 nan 8.310 nan 0.000 0.531 384 L N 1.318 122.500 121.223 -0.069 0.000 2.202 384 L HA 0.334 4.675 4.340 0.001 0.000 0.205 384 L C 2.284 179.191 176.870 0.062 0.000 1.083 384 L CA 1.412 56.351 54.840 0.165 0.000 0.790 384 L CB -0.542 41.545 42.059 0.046 0.000 0.942 384 L HN 0.121 nan 8.230 nan 0.000 0.452 385 K N 0.012 120.410 120.400 -0.002 0.000 2.097 385 K HA -0.090 4.230 4.320 0.001 0.000 0.205 385 K C 1.741 178.311 176.600 -0.049 0.000 1.050 385 K CA 1.442 57.740 56.287 0.018 0.000 0.938 385 K CB -0.189 32.347 32.500 0.061 0.000 0.718 385 K HN 0.573 nan 8.250 nan 0.000 0.442 386 S N -0.354 115.233 115.700 -0.188 0.000 2.754 386 S HA 0.042 4.512 4.470 0.001 0.000 0.223 386 S C 0.957 175.377 174.600 -0.301 0.000 0.951 386 S CA -0.174 57.878 58.200 -0.247 0.000 0.954 386 S CB -0.318 62.700 63.200 -0.304 0.000 0.780 386 S HN 0.154 nan 8.310 nan 0.000 0.509 387 F N 1.211 121.158 119.950 -0.006 0.000 2.724 387 F HA 0.431 4.959 4.527 0.001 0.000 0.306 387 F C 1.268 177.061 175.800 -0.011 0.000 1.100 387 F CA -0.859 57.133 58.000 -0.013 0.000 1.255 387 F CB -0.200 38.787 39.000 -0.021 0.000 1.072 387 F HN 0.224 nan 8.300 nan 0.000 0.589 405 P HA 0.860 nan 4.420 nan 0.000 0.535 405 P C -1.034 176.202 177.300 -0.108 0.000 0.940 405 P CA 1.989 64.996 63.100 -0.156 0.000 2.505 405 P CB 0.442 32.086 31.700 -0.093 0.000 1.143 406 P HA 0.136 nan 4.420 nan 0.000 0.018 406 P C -0.809 176.495 177.300 0.008 0.000 0.973 406 P CA 1.834 64.930 63.100 -0.005 0.000 1.031 406 P CB -2.498 29.244 31.700 0.071 0.000 1.901 407 P HA 0.794 nan 4.420 nan 0.000 0.284 407 P C -1.158 176.144 177.300 0.003 0.000 1.253 407 P CA 0.585 63.684 63.100 -0.002 0.000 0.800 407 P CB 1.095 32.789 31.700 -0.010 0.000 0.961 408 P HA 0.608 nan 4.420 nan 0.000 0.535 408 P C -1.722 175.585 177.300 0.012 0.000 0.721 408 P CA 0.787 63.892 63.100 0.009 0.000 2.506 408 P CB -0.852 30.854 31.700 0.010 0.000 1.147 409 P HA 0.830 nan 4.420 nan 0.000 0.276 409 P C -1.300 176.007 177.300 0.012 0.000 1.243 409 P CA 0.606 63.714 63.100 0.014 0.000 0.768 409 P CB 0.323 32.032 31.700 0.016 0.000 0.856 413 P HA 0.820 nan 4.420 nan 0.000 0.530 413 P C -1.172 176.132 177.300 0.006 0.000 0.951 413 P CA 1.679 64.782 63.100 0.006 0.000 2.461 413 P CB -0.171 31.532 31.700 0.005 0.000 1.152 414 P HA 0.345 nan 4.420 nan 0.000 0.050 414 P C -0.790 176.513 177.300 0.006 0.000 0.568 414 P CA 1.618 64.722 63.100 0.006 0.000 1.049 414 P CB -1.705 29.999 31.700 0.006 0.000 1.751 415 P HA 0.454 nan 4.420 nan 0.000 0.266 415 P C 0.221 177.523 177.300 0.005 0.000 1.087 415 P CA 1.410 64.513 63.100 0.005 0.000 1.066 415 P CB 0.882 32.585 31.700 0.005 0.000 1.154 416 Q N 0.000 119.803 119.800 0.005 0.000 2.315 416 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 416 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 416 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 416 Q HN 0.000 nan 8.270 nan 0.000 0.481