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 3iot_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 FESLKSFQ 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 0.000 176.560 176.600 -0.066 0.000 0.988 1 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 1 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 2 I N -0.883 119.646 120.570 -0.069 0.000 2.339 2 I HA 0.587 4.758 4.170 0.001 0.000 0.245 2 I C 1.553 177.623 176.117 -0.078 0.000 1.096 2 I CA 3.555 64.802 61.300 -0.089 0.000 1.408 2 I CB -0.450 37.502 38.000 -0.080 0.000 1.092 2 I HN 1.912 nan 8.210 nan 0.000 0.423 3 E N -1.919 118.251 120.200 -0.049 0.000 2.275 3 E HA 0.423 4.774 4.350 0.001 0.000 0.196 3 E C 1.197 177.786 176.600 -0.018 0.000 1.742 3 E CA 1.329 57.710 56.400 -0.031 0.000 1.710 3 E CB -1.646 28.030 29.700 -0.039 0.000 1.461 3 E HN 2.652 nan 8.360 nan 0.000 0.738 4 E N -0.587 119.605 120.200 -0.014 0.000 6.912 4 E HA 0.483 4.833 4.350 0.001 0.000 0.189 4 E C 1.055 177.661 176.600 0.011 0.000 1.039 4 E CA 1.310 57.708 56.400 -0.004 0.000 1.563 4 E CB -2.474 27.221 29.700 -0.008 0.000 0.928 4 E HN 2.741 nan 8.360 nan 0.000 0.296 5 G N -1.903 106.911 108.800 0.022 0.000 2.157 5 G HA2 0.419 4.379 3.960 0.001 0.000 0.248 5 G HA3 0.419 4.379 3.960 0.001 0.000 0.248 5 G C 0.589 175.519 174.900 0.049 0.000 0.979 5 G CA 1.602 46.724 45.100 0.037 0.000 0.650 5 G HN 2.306 nan 8.290 nan 0.000 0.529 6 K N -0.617 119.809 120.400 0.042 0.000 2.433 6 K HA 0.962 5.283 4.320 0.001 0.000 0.252 6 K C -0.908 175.714 176.600 0.036 0.000 1.015 6 K CA -0.404 55.914 56.287 0.051 0.000 0.860 6 K CB 1.579 34.102 32.500 0.037 0.000 1.359 6 K HN 0.737 nan 8.250 nan 0.000 0.452 7 L N 1.705 122.950 121.223 0.037 0.000 2.406 7 L HA 0.510 4.850 4.340 0.001 0.000 0.270 7 L C -0.649 176.207 176.870 -0.023 0.000 0.982 7 L CA -1.261 53.568 54.840 -0.018 0.000 0.843 7 L CB 1.807 43.835 42.059 -0.052 0.000 1.225 7 L HN 0.542 nan 8.230 nan 0.000 0.412 8 V N 5.973 125.859 119.914 -0.046 0.000 2.394 8 V HA 0.581 4.702 4.120 0.001 0.000 0.282 8 V C -0.246 175.822 176.094 -0.043 0.000 1.031 8 V CA -0.175 62.118 62.300 -0.011 0.000 0.881 8 V CB 1.530 33.347 31.823 -0.011 0.000 0.982 8 V HN 0.552 nan 8.190 nan 0.000 0.451 9 I N 6.487 127.104 120.570 0.078 0.000 2.530 9 I HA 0.498 4.669 4.170 0.001 0.000 0.297 9 I C -1.148 175.242 176.117 0.456 0.000 1.011 9 I CA -0.533 60.855 61.300 0.146 0.000 1.107 9 I CB 2.082 40.141 38.000 0.100 0.000 1.285 9 I HN 0.559 nan 8.210 nan 0.000 0.436 10 W N 6.673 128.064 121.300 0.152 0.000 2.587 10 W HA 0.715 5.375 4.660 0.001 0.000 0.324 10 W C -0.468 176.217 176.519 0.278 0.000 1.040 10 W CA -0.930 56.517 57.345 0.169 0.000 1.222 10 W CB 1.409 30.945 29.460 0.126 0.000 1.381 10 W HN 0.197 nan 8.180 nan 0.000 0.483 11 I N 3.026 123.834 120.570 0.396 0.000 3.006 11 I HA 0.308 4.478 4.170 0.001 0.000 0.306 11 I C -0.465 175.793 176.117 0.236 0.000 1.250 11 I CA -0.941 60.551 61.300 0.321 0.000 0.996 11 I CB 1.883 39.938 38.000 0.092 0.000 1.261 11 I HN 0.196 nan 8.210 nan 0.000 0.442 12 N N 3.229 122.081 118.700 0.253 0.000 2.483 12 N HA 0.135 4.875 4.740 0.001 0.000 0.264 12 N C 0.981 176.524 175.510 0.055 0.000 1.197 12 N CA 1.030 54.205 53.050 0.209 0.000 0.927 12 N CB 1.666 40.251 38.487 0.163 0.000 1.065 12 N HN 0.792 nan 8.380 nan 0.000 0.461 13 G N 2.515 111.338 108.800 0.039 0.000 2.485 13 G HA2 -0.303 3.657 3.960 0.001 0.000 0.221 13 G HA3 -0.303 3.657 3.960 0.001 0.000 0.221 13 G C 0.982 175.842 174.900 -0.067 0.000 1.115 13 G CA 1.182 46.176 45.100 -0.177 0.000 0.751 13 G HN 0.812 nan 8.290 nan 0.000 0.567 14 D N 0.270 120.682 120.400 0.021 0.000 2.234 14 D HA -0.027 4.614 4.640 0.001 0.000 0.205 14 D C 1.088 177.408 176.300 0.034 0.000 0.962 14 D CA 0.520 54.539 54.000 0.032 0.000 0.855 14 D CB -0.088 40.724 40.800 0.021 0.000 0.951 14 D HN 0.120 nan 8.370 nan 0.000 0.500 15 K N 0.320 120.737 120.400 0.029 0.000 2.117 15 K HA 0.396 4.717 4.320 0.001 0.000 0.240 15 K C 0.952 177.588 176.600 0.060 0.000 1.031 15 K CA -0.214 56.087 56.287 0.024 0.000 0.909 15 K CB 0.368 32.867 32.500 -0.001 0.000 1.097 15 K HN 0.088 nan 8.250 nan 0.000 0.492 16 G N 1.818 110.625 108.800 0.010 0.000 3.102 16 G HA2 0.058 4.018 3.960 0.001 0.000 0.264 16 G HA3 0.058 4.018 3.960 0.001 0.000 0.264 16 G C 0.893 175.756 174.900 -0.062 0.000 0.788 16 G CA -0.179 44.897 45.100 -0.040 0.000 2.029 16 G HN 0.668 nan 8.290 nan 0.000 0.608 17 Y N 0.122 120.349 120.300 -0.122 0.000 2.224 17 Y HA -0.183 4.368 4.550 0.001 0.000 0.289 17 Y C 2.185 178.052 175.900 -0.054 0.000 1.146 17 Y CA 1.391 59.426 58.100 -0.108 0.000 1.182 17 Y CB -0.509 37.868 38.460 -0.139 0.000 0.983 17 Y HN 0.378 nan 8.280 nan 0.000 0.524 18 N N 0.831 119.133 118.700 -0.663 0.000 2.149 18 N HA -0.136 4.604 4.740 0.001 0.000 0.188 18 N C 2.154 177.563 175.510 -0.168 0.000 1.019 18 N CA 1.228 54.025 53.050 -0.421 0.000 0.857 18 N CB -0.516 37.681 38.487 -0.484 0.000 0.997 18 N HN 0.598 nan 8.380 nan 0.000 0.426 19 G N 1.096 109.810 108.800 -0.143 0.000 2.418 19 G HA2 -0.217 3.743 3.960 0.001 0.000 0.217 19 G HA3 -0.217 3.743 3.960 0.001 0.000 0.217 19 G C 1.421 176.309 174.900 -0.019 0.000 1.158 19 G CA 0.375 45.435 45.100 -0.066 0.000 0.771 19 G HN 0.142 nan 8.290 nan 0.000 0.545 20 L N 1.451 122.666 121.223 -0.013 0.000 2.046 20 L HA 0.154 4.494 4.340 0.001 0.000 0.208 20 L C 3.082 180.029 176.870 0.129 0.000 1.077 20 L CA 1.971 56.843 54.840 0.055 0.000 0.747 20 L CB -0.841 41.214 42.059 -0.006 0.000 0.896 20 L HN 0.247 nan 8.230 nan 0.000 0.432 21 A N -0.653 122.223 122.820 0.094 0.000 1.908 21 A HA -0.210 4.111 4.320 0.001 0.000 0.218 21 A C 2.053 179.694 177.584 0.095 0.000 1.181 21 A CA 1.736 53.842 52.037 0.114 0.000 0.627 21 A CB -0.572 18.481 19.000 0.088 0.000 0.818 21 A HN 0.572 nan 8.150 nan 0.000 0.445 22 E N 0.079 120.310 120.200 0.051 0.000 2.070 22 E HA -0.174 4.176 4.350 0.001 0.000 0.197 22 E C 2.128 178.760 176.600 0.053 0.000 1.004 22 E CA 1.586 58.009 56.400 0.039 0.000 0.805 22 E CB -0.929 28.778 29.700 0.012 0.000 0.744 22 E HN 0.451 nan 8.360 nan 0.000 0.451 23 V N 1.177 121.127 119.914 0.060 0.000 2.490 23 V HA -0.168 3.953 4.120 0.001 0.000 0.250 23 V C 2.423 178.525 176.094 0.015 0.000 1.061 23 V CA 1.853 64.161 62.300 0.014 0.000 1.064 23 V CB -1.141 30.682 31.823 -0.000 0.000 0.670 23 V HN 0.335 nan 8.190 nan 0.000 0.461 24 G N 0.012 108.919 108.800 0.178 0.000 2.404 24 G HA2 -0.292 3.668 3.960 0.001 0.000 0.215 24 G HA3 -0.292 3.668 3.960 0.001 0.000 0.215 24 G C 1.575 176.579 174.900 0.174 0.000 1.174 24 G CA 1.017 46.278 45.100 0.269 0.000 0.780 24 G HN 0.448 nan 8.290 nan 0.000 0.537 25 K N 0.641 121.111 120.400 0.118 0.000 2.113 25 K HA -0.107 4.213 4.320 0.001 0.000 0.208 25 K C 2.289 178.925 176.600 0.061 0.000 1.047 25 K CA 1.507 57.843 56.287 0.082 0.000 0.928 25 K CB -0.185 32.352 32.500 0.061 0.000 0.716 25 K HN 0.192 nan 8.250 nan 0.000 0.446 26 K N -0.669 119.765 120.400 0.057 0.000 2.155 26 K HA -0.009 4.312 4.320 0.001 0.000 0.203 26 K C 1.846 178.440 176.600 -0.010 0.000 1.052 26 K CA 1.006 57.326 56.287 0.055 0.000 0.948 26 K CB -0.511 32.051 32.500 0.103 0.000 0.728 26 K HN 0.189 nan 8.250 nan 0.000 0.448 27 F N 1.410 121.187 119.950 -0.289 0.000 2.128 27 F HA -0.028 4.499 4.527 0.001 0.000 0.295 27 F C 2.158 177.815 175.800 -0.238 0.000 1.100 27 F CA 1.729 59.403 58.000 -0.543 0.000 1.260 27 F CB -0.274 38.413 39.000 -0.522 0.000 1.009 27 F HN 0.187 nan 8.300 nan 0.000 0.476 28 E N 0.309 120.535 120.200 0.043 0.000 2.070 28 E HA -0.339 4.011 4.350 0.001 0.000 0.197 28 E C 2.278 178.837 176.600 -0.069 0.000 1.004 28 E CA 1.769 58.175 56.400 0.011 0.000 0.805 28 E CB -0.217 29.528 29.700 0.076 0.000 0.744 28 E HN 0.366 nan 8.360 nan 0.000 0.451 29 K N -0.042 120.327 120.400 -0.052 0.000 2.147 29 K HA -0.153 4.168 4.320 0.001 0.000 0.205 29 K C 0.779 177.336 176.600 -0.072 0.000 1.049 29 K CA 1.742 58.005 56.287 -0.041 0.000 0.936 29 K CB 0.151 32.646 32.500 -0.008 0.000 0.722 29 K HN 0.051 nan 8.250 nan 0.000 0.446 30 D N -1.356 118.966 120.400 -0.130 0.000 2.340 30 D HA 0.035 4.676 4.640 0.001 0.000 0.217 30 D C 0.307 176.479 176.300 -0.214 0.000 1.081 30 D CA 0.483 54.412 54.000 -0.119 0.000 0.842 30 D CB 0.970 41.772 40.800 0.003 0.000 0.934 30 D HN 0.240 nan 8.370 nan 0.000 0.511 31 T N -3.775 110.610 114.554 -0.281 0.000 3.507 31 T HA 0.361 4.711 4.350 0.001 0.000 0.280 31 T C 1.502 176.112 174.700 -0.150 0.000 0.976 31 T CA 0.055 61.988 62.100 -0.279 0.000 1.096 31 T CB 1.188 69.735 68.868 -0.535 0.000 1.168 31 T HN -0.013 nan 8.240 nan 0.000 0.463 32 G N 1.623 110.349 108.800 -0.122 0.000 2.151 32 G HA2 -0.035 3.925 3.960 0.001 0.000 0.140 32 G HA3 -0.035 3.925 3.960 0.001 0.000 0.140 32 G C -0.352 174.547 174.900 -0.002 0.000 1.020 32 G CA -0.510 44.563 45.100 -0.045 0.000 0.688 32 G HN 0.449 nan 8.290 nan 0.000 0.500 33 I N 1.135 121.716 120.570 0.018 0.000 2.382 33 I HA 0.585 4.755 4.170 0.001 0.000 0.286 33 I C 0.679 176.896 176.117 0.168 0.000 1.002 33 I CA -1.192 60.180 61.300 0.121 0.000 1.135 33 I CB 0.688 38.832 38.000 0.240 0.000 1.288 33 I HN 0.285 nan 8.210 nan 0.000 0.448 34 K N 5.839 126.311 120.400 0.121 0.000 2.383 34 K HA 0.520 4.840 4.320 0.001 0.000 0.286 34 K C -0.475 176.207 176.600 0.136 0.000 1.051 34 K CA -0.290 56.067 56.287 0.117 0.000 0.974 34 K CB 0.374 32.923 32.500 0.081 0.000 0.968 34 K HN 0.460 nan 8.250 nan 0.000 0.475 35 V N 3.243 123.254 119.914 0.161 0.000 2.370 35 V HA 0.440 4.560 4.120 0.001 0.000 0.283 35 V C 0.111 176.284 176.094 0.132 0.000 1.023 35 V CA -0.707 61.684 62.300 0.150 0.000 0.857 35 V CB 1.602 33.562 31.823 0.229 0.000 0.985 35 V HN 0.887 nan 8.190 nan 0.000 0.443 36 T N 4.524 119.144 114.554 0.109 0.000 2.770 36 T HA 0.562 4.913 4.350 0.001 0.000 0.283 36 T C -0.309 174.486 174.700 0.158 0.000 0.988 36 T CA -0.427 61.751 62.100 0.129 0.000 0.957 36 T CB 1.517 70.456 68.868 0.119 0.000 0.930 36 T HN 0.347 nan 8.240 nan 0.000 0.443 37 V N 4.594 124.619 119.914 0.185 0.000 2.370 37 V HA 0.530 4.650 4.120 0.001 0.000 0.283 37 V C -0.001 176.234 176.094 0.236 0.000 1.023 37 V CA -0.857 61.577 62.300 0.224 0.000 0.857 37 V CB 1.040 32.998 31.823 0.225 0.000 0.985 37 V HN 0.973 nan 8.190 nan 0.000 0.443 38 E N 3.259 123.598 120.200 0.231 0.000 2.340 38 E HA 0.635 4.985 4.350 0.001 0.000 0.273 38 E C -1.219 175.336 176.600 -0.075 0.000 0.891 38 E CA -0.978 55.464 56.400 0.070 0.000 0.757 38 E CB 2.083 31.787 29.700 0.007 0.000 1.231 38 E HN 0.947 nan 8.360 nan 0.000 0.439 39 H N -0.293 118.574 119.070 -0.338 0.000 2.530 39 H HA 0.454 5.010 4.556 0.001 0.000 0.246 39 H C -2.623 172.482 175.328 -0.371 0.000 1.346 39 H CA -2.130 53.702 56.048 -0.361 0.000 1.424 39 H CB 0.404 29.918 29.762 -0.414 0.000 1.445 39 H HN 0.298 nan 8.280 nan 0.000 0.511 40 P HA 0.084 nan 4.420 nan 0.000 0.278 40 P C -0.011 177.098 177.300 -0.318 0.000 1.258 40 P CA -0.513 62.281 63.100 -0.509 0.000 0.811 40 P CB 1.165 32.452 31.700 -0.689 0.000 1.063 41 D N 0.967 121.225 120.400 -0.236 0.000 2.506 41 D HA 0.050 4.691 4.640 0.001 0.000 0.234 41 D C 0.731 176.958 176.300 -0.122 0.000 1.143 41 D CA 1.139 55.058 54.000 -0.135 0.000 0.871 41 D CB 0.146 40.881 40.800 -0.109 0.000 1.190 41 D HN 0.564 nan 8.370 nan 0.000 0.459 42 K N 2.526 122.889 120.400 -0.062 0.000 3.264 42 K HA -0.209 4.111 4.320 0.001 0.000 0.267 42 K C 1.372 177.897 176.600 -0.126 0.000 0.886 42 K CA 1.710 57.959 56.287 -0.064 0.000 0.665 42 K CB -2.501 29.972 32.500 -0.045 0.000 1.447 42 K HN 0.564 nan 8.250 nan 0.000 0.464 43 L N -0.957 120.169 121.223 -0.162 0.000 2.127 43 L HA -0.109 4.231 4.340 0.001 0.000 0.211 43 L C 2.366 179.154 176.870 -0.136 0.000 1.089 43 L CA 2.224 56.966 54.840 -0.162 0.000 0.757 43 L CB -0.290 41.667 42.059 -0.171 0.000 0.899 43 L HN 0.616 nan 8.230 nan 0.000 0.434 44 E N 0.414 120.332 120.200 -0.470 0.000 2.409 44 E HA -0.252 4.098 4.350 0.001 0.000 0.198 44 E C 1.470 177.984 176.600 -0.144 0.000 1.024 44 E CA 1.398 57.463 56.400 -0.559 0.000 0.861 44 E CB -0.104 28.716 29.700 -1.467 0.000 0.788 44 E HN 0.715 nan 8.360 nan 0.000 0.521 45 E N 0.820 120.960 120.200 -0.100 0.000 2.251 45 E HA 0.116 4.466 4.350 0.001 0.000 0.194 45 E C 1.763 178.376 176.600 0.021 0.000 0.964 45 E CA 0.565 56.957 56.400 -0.013 0.000 0.868 45 E CB 0.205 29.888 29.700 -0.029 0.000 0.828 45 E HN 0.165 nan 8.360 nan 0.000 0.481 46 K N -0.337 120.083 120.400 0.034 0.000 2.026 46 K HA -0.142 4.179 4.320 0.001 0.000 0.208 46 K C 1.920 178.601 176.600 0.135 0.000 1.048 46 K CA 1.281 57.619 56.287 0.085 0.000 0.929 46 K CB -0.297 32.263 32.500 0.100 0.000 0.713 46 K HN 0.099 nan 8.250 nan 0.000 0.439 47 F N 2.045 122.012 119.950 0.028 0.000 2.065 47 F HA -0.177 4.351 4.527 0.001 0.000 0.298 47 F C -1.155 174.494 175.800 -0.252 0.000 1.112 47 F CA 1.462 59.385 58.000 -0.128 0.000 1.212 47 F CB -0.915 37.906 39.000 -0.298 0.000 0.975 47 F HN 0.025 nan 8.300 nan 0.000 0.476 48 P HA -0.184 nan 4.420 nan 0.000 0.218 48 P C 1.307 178.501 177.300 -0.177 0.000 1.148 48 P CA 1.647 64.652 63.100 -0.158 0.000 0.822 48 P CB -0.028 31.688 31.700 0.027 0.000 0.784 49 Q N -0.651 119.070 119.800 -0.131 0.000 1.994 49 Q HA -0.106 4.234 4.340 0.001 0.000 0.198 49 Q C 2.106 178.003 176.000 -0.171 0.000 0.976 49 Q CA 1.665 57.401 55.803 -0.112 0.000 0.828 49 Q CB -1.198 27.505 28.738 -0.059 0.000 0.894 49 Q HN 0.174 nan 8.270 nan 0.000 0.432 50 V N -2.312 117.474 119.914 -0.214 0.000 2.488 50 V HA 0.041 4.162 4.120 0.001 0.000 0.246 50 V C 2.007 177.871 176.094 -0.384 0.000 1.046 50 V CA 1.462 63.617 62.300 -0.241 0.000 1.053 50 V CB -1.267 30.452 31.823 -0.174 0.000 0.679 50 V HN 0.269 nan 8.190 nan 0.000 0.458 51 A N 0.711 123.143 122.820 -0.647 0.000 2.015 51 A HA 0.222 4.543 4.320 0.001 0.000 0.219 51 A C 2.372 179.701 177.584 -0.424 0.000 1.163 51 A CA 1.714 53.314 52.037 -0.728 0.000 0.646 51 A CB -0.806 17.380 19.000 -1.356 0.000 0.806 51 A HN 0.901 nan 8.150 nan 0.000 0.448 52 A N -0.250 122.374 122.820 -0.327 0.000 2.067 52 A HA -0.000 4.320 4.320 0.001 0.000 0.219 52 A C 2.057 179.548 177.584 -0.155 0.000 1.158 52 A CA 1.935 53.853 52.037 -0.198 0.000 0.661 52 A CB -0.836 18.079 19.000 -0.141 0.000 0.801 52 A HN 0.710 nan 8.150 nan 0.000 0.452 53 T N -5.089 109.364 114.554 -0.169 0.000 3.105 53 T HA 0.439 4.790 4.350 0.001 0.000 0.253 53 T C 1.281 175.899 174.700 -0.136 0.000 1.047 53 T CA 0.937 62.961 62.100 -0.126 0.000 0.944 53 T CB 0.234 69.038 68.868 -0.105 0.000 1.016 53 T HN 1.546 nan 8.240 nan 0.000 0.544 54 G N 1.122 109.817 108.800 -0.176 0.000 2.179 54 G HA2 -0.216 3.744 3.960 0.001 0.000 0.260 54 G HA3 -0.216 3.744 3.960 0.001 0.000 0.260 54 G C -0.234 174.554 174.900 -0.187 0.000 0.977 54 G CA 0.190 45.188 45.100 -0.169 0.000 0.641 54 G HN 0.584 nan 8.290 nan 0.000 0.533 55 D N -0.003 120.270 120.400 -0.211 0.000 2.539 55 D HA 0.666 5.307 4.640 0.001 0.000 0.276 55 D C 1.044 177.153 176.300 -0.319 0.000 1.206 55 D CA 1.109 54.985 54.000 -0.208 0.000 1.081 55 D CB 0.640 41.352 40.800 -0.146 0.000 1.142 55 D HN 1.385 nan 8.370 nan 0.000 0.595 56 G N -0.420 108.188 108.800 -0.320 0.000 2.610 56 G HA2 -0.051 3.909 3.960 0.001 0.000 0.304 56 G HA3 -0.051 3.909 3.960 0.001 0.000 0.304 56 G C -2.788 171.751 174.900 -0.601 0.000 1.309 56 G CA -0.786 43.983 45.100 -0.552 0.000 0.906 56 G HN 0.470 nan 8.290 nan 0.000 0.521 57 P HA 0.364 nan 4.420 nan 0.000 0.276 57 P C -0.096 176.990 177.300 -0.355 0.000 1.252 57 P CA -0.167 62.485 63.100 -0.747 0.000 0.802 57 P CB 0.956 31.938 31.700 -1.197 0.000 1.035 58 D N -0.140 120.109 120.400 -0.252 0.000 2.137 58 D HA 0.032 4.672 4.640 0.001 0.000 0.202 58 D C 0.987 177.187 176.300 -0.166 0.000 0.970 58 D CA 1.288 55.184 54.000 -0.173 0.000 0.837 58 D CB 0.068 40.783 40.800 -0.142 0.000 0.981 58 D HN 0.479 nan 8.370 nan 0.000 0.475 59 I N -2.380 118.084 120.570 -0.177 0.000 2.934 59 I HA 0.573 4.743 4.170 0.001 0.000 0.306 59 I C -1.245 174.794 176.117 -0.131 0.000 1.110 59 I CA -1.266 59.924 61.300 -0.184 0.000 1.019 59 I CB 3.117 40.988 38.000 -0.215 0.000 1.227 59 I HN -0.264 nan 8.210 nan 0.000 0.434 60 I N 3.401 123.851 120.570 -0.200 0.000 2.534 60 I HA 0.494 4.664 4.170 0.001 0.000 0.288 60 I C -1.823 174.341 176.117 0.077 0.000 1.077 60 I CA -0.414 60.856 61.300 -0.049 0.000 1.051 60 I CB 1.828 39.570 38.000 -0.430 0.000 1.234 60 I HN 0.536 nan 8.210 nan 0.000 0.425 61 F N 8.094 128.224 119.950 0.300 0.000 2.361 61 F HA 0.489 5.016 4.527 0.001 0.000 0.364 61 F C -0.437 175.633 175.800 0.449 0.000 1.120 61 F CA -0.100 58.095 58.000 0.326 0.000 1.102 61 F CB 0.892 40.025 39.000 0.223 0.000 1.183 61 F HN 0.404 nan 8.300 nan 0.000 0.476 62 W N 2.073 123.523 121.300 0.251 0.000 3.025 62 W HA 0.668 5.328 4.660 0.001 0.000 0.343 62 W C -1.124 175.300 176.519 -0.158 0.000 1.246 62 W CA -1.417 56.000 57.345 0.120 0.000 1.178 62 W CB 1.771 31.391 29.460 0.267 0.000 1.463 62 W HN 0.480 nan 8.180 nan 0.000 0.578 63 A N 1.266 123.820 122.820 -0.442 0.000 2.561 63 A HA -0.045 4.275 4.320 0.001 0.000 0.234 63 A C 0.951 178.348 177.584 -0.312 0.000 1.055 63 A CA 1.204 53.062 52.037 -0.298 0.000 0.756 63 A CB -0.215 18.590 19.000 -0.325 0.000 0.986 63 A HN 0.812 nan 8.150 nan 0.000 0.505 64 H N 0.767 119.614 119.070 -0.371 0.000 2.489 64 H HA -0.137 4.420 4.556 0.001 0.000 0.293 64 H C 1.148 176.360 175.328 -0.193 0.000 1.066 64 H CA 1.396 57.194 56.048 -0.415 0.000 1.305 64 H CB 0.027 29.670 29.762 -0.199 0.000 1.386 64 H HN 0.732 nan 8.280 nan 0.000 0.551 65 D N 0.727 120.624 120.400 -0.840 0.000 2.183 65 D HA -0.170 4.470 4.640 0.001 0.000 0.203 65 D C 2.106 178.250 176.300 -0.261 0.000 0.969 65 D CA 0.665 54.307 54.000 -0.597 0.000 0.842 65 D CB -0.322 40.165 40.800 -0.521 0.000 0.957 65 D HN 0.267 nan 8.370 nan 0.000 0.484 66 R N -0.396 120.011 120.500 -0.154 0.000 2.148 66 R HA 0.018 4.359 4.340 0.001 0.000 0.223 66 R C 1.870 177.908 176.300 -0.437 0.000 1.088 66 R CA 0.408 56.386 56.100 -0.203 0.000 0.985 66 R CB -0.801 29.491 30.300 -0.013 0.000 0.880 66 R HN 0.088 nan 8.270 nan 0.000 0.451 67 F N -0.518 119.173 119.950 -0.431 0.000 2.269 67 F HA 0.101 4.628 4.527 0.001 0.000 0.301 67 F C 2.256 177.889 175.800 -0.278 0.000 1.082 67 F CA 1.023 58.835 58.000 -0.314 0.000 1.360 67 F CB -1.158 37.819 39.000 -0.038 0.000 1.041 67 F HN 0.175 nan 8.300 nan 0.000 0.512 68 G N 0.073 108.845 108.800 -0.047 0.000 2.491 68 G HA2 -0.258 3.703 3.960 0.001 0.000 0.218 68 G HA3 -0.258 3.703 3.960 0.001 0.000 0.218 68 G C 2.106 176.834 174.900 -0.287 0.000 1.180 68 G CA 1.011 46.055 45.100 -0.094 0.000 0.774 68 G HN 0.492 nan 8.290 nan 0.000 0.562 69 G N -0.494 108.171 108.800 -0.225 0.000 2.408 69 G HA2 -0.124 3.836 3.960 0.001 0.000 0.217 69 G HA3 -0.124 3.836 3.960 0.001 0.000 0.217 69 G C 1.634 176.511 174.900 -0.039 0.000 1.150 69 G CA 1.025 46.038 45.100 -0.146 0.000 0.776 69 G HN 0.393 nan 8.290 nan 0.000 0.542 70 Y N 1.238 121.463 120.300 -0.124 0.000 2.163 70 Y HA 0.095 4.645 4.550 0.001 0.000 0.288 70 Y C 3.126 178.900 175.900 -0.210 0.000 1.136 70 Y CA 0.081 58.105 58.100 -0.128 0.000 1.147 70 Y CB -1.259 37.096 38.460 -0.175 0.000 0.987 70 Y HN 0.252 nan 8.280 nan 0.000 0.509 71 A N -0.133 122.587 122.820 -0.167 0.000 1.933 71 A HA -0.251 4.069 4.320 0.001 0.000 0.218 71 A C 2.276 179.629 177.584 -0.385 0.000 1.175 71 A CA 1.823 53.672 52.037 -0.313 0.000 0.628 71 A CB -0.802 17.924 19.000 -0.457 0.000 0.814 71 A HN 0.546 nan 8.150 nan 0.000 0.444 72 Q N -0.404 119.085 119.800 -0.519 0.000 2.230 72 Q HA -0.061 4.279 4.340 0.001 0.000 0.202 72 Q C 1.415 177.360 176.000 -0.092 0.000 0.963 72 Q CA 1.365 57.004 55.803 -0.273 0.000 0.866 72 Q CB -0.037 28.591 28.738 -0.183 0.000 0.931 72 Q HN 0.565 nan 8.270 nan 0.000 0.452 73 S N -0.690 114.963 115.700 -0.077 0.000 2.603 73 S HA 0.137 4.608 4.470 0.001 0.000 0.220 73 S C 0.886 175.457 174.600 -0.048 0.000 0.967 73 S CA 0.559 58.738 58.200 -0.035 0.000 0.920 73 S CB 0.409 63.606 63.200 -0.005 0.000 0.773 73 S HN 0.682 nan 8.310 nan 0.000 0.529 74 G N 1.429 110.193 108.800 -0.060 0.000 2.198 74 G HA2 -0.244 3.716 3.960 0.001 0.000 0.260 74 G HA3 -0.244 3.716 3.960 0.001 0.000 0.260 74 G C 0.479 175.338 174.900 -0.068 0.000 1.025 74 G CA 0.314 45.381 45.100 -0.056 0.000 0.769 74 G HN 0.531 nan 8.290 nan 0.000 0.507 75 L N -1.167 120.017 121.223 -0.066 0.000 2.567 75 L HA 0.383 4.723 4.340 0.001 0.000 0.225 75 L C 1.124 177.961 176.870 -0.056 0.000 1.119 75 L CA 0.383 55.175 54.840 -0.080 0.000 0.871 75 L CB 0.068 42.087 42.059 -0.068 0.000 1.036 75 L HN 0.238 nan 8.230 nan 0.000 0.459 76 L N -0.249 120.932 121.223 -0.070 0.000 2.365 76 L HA 0.595 4.936 4.340 0.001 0.000 0.273 76 L C 0.132 176.957 176.870 -0.074 0.000 1.000 76 L CA -0.583 54.198 54.840 -0.099 0.000 0.819 76 L CB 1.872 43.837 42.059 -0.156 0.000 1.284 76 L HN -0.134 nan 8.230 nan 0.000 0.418 77 A N 2.042 124.815 122.820 -0.078 0.000 2.371 77 A HA 0.266 4.587 4.320 0.001 0.000 0.257 77 A C -0.076 177.480 177.584 -0.047 0.000 1.089 77 A CA -0.296 51.708 52.037 -0.055 0.000 0.794 77 A CB 0.507 19.475 19.000 -0.054 0.000 1.029 77 A HN 0.779 nan 8.150 nan 0.000 0.488 78 E N 2.124 122.312 120.200 -0.020 0.000 2.194 78 E HA 0.369 4.719 4.350 0.001 0.000 0.284 78 E C -0.171 176.427 176.600 -0.003 0.000 1.035 78 E CA -0.418 55.980 56.400 -0.003 0.000 0.836 78 E CB 0.270 29.979 29.700 0.015 0.000 1.070 78 E HN 0.557 nan 8.360 nan 0.000 0.401 79 I N 1.763 122.323 120.570 -0.016 0.000 2.823 79 I HA 0.280 4.450 4.170 0.001 0.000 0.290 79 I C 0.128 176.294 176.117 0.081 0.000 1.091 79 I CA -0.522 60.784 61.300 0.011 0.000 1.365 79 I CB 1.284 39.218 38.000 -0.110 0.000 1.427 79 I HN 0.391 nan 8.210 nan 0.000 0.583 80 T N 0.814 115.456 114.554 0.147 0.000 3.585 80 T HA 0.423 4.773 4.350 0.001 0.000 0.252 80 T C -2.481 172.316 174.700 0.161 0.000 1.382 80 T CA -1.204 60.964 62.100 0.113 0.000 1.584 80 T CB -0.118 68.796 68.868 0.077 0.000 0.892 80 T HN 0.548 nan 8.240 nan 0.000 0.671 81 P HA 0.264 nan 4.420 nan 0.000 0.281 81 P C -0.056 177.299 177.300 0.092 0.000 1.252 81 P CA -0.141 63.108 63.100 0.249 0.000 0.778 81 P CB 0.979 32.872 31.700 0.322 0.000 0.895 82 D N 2.561 123.034 120.400 0.121 0.000 2.354 82 D HA -0.053 4.587 4.640 0.001 0.000 0.238 82 D C 0.983 177.297 176.300 0.023 0.000 1.250 82 D CA -0.253 53.781 54.000 0.057 0.000 0.911 82 D CB 1.153 41.991 40.800 0.063 0.000 1.163 82 D HN 0.286 nan 8.370 nan 0.000 0.456 83 K N 0.060 120.455 120.400 -0.009 0.000 2.147 83 K HA -0.158 4.163 4.320 0.001 0.000 0.205 83 K C 1.934 178.539 176.600 0.008 0.000 1.049 83 K CA 1.154 57.419 56.287 -0.037 0.000 0.936 83 K CB -0.383 32.102 32.500 -0.026 0.000 0.722 83 K HN 0.536 nan 8.250 nan 0.000 0.446 84 A N 0.940 123.794 122.820 0.056 0.000 1.883 84 A HA -0.196 4.124 4.320 0.001 0.000 0.217 84 A C 1.938 179.620 177.584 0.163 0.000 1.186 84 A CA 1.426 53.517 52.037 0.090 0.000 0.624 84 A CB -0.804 18.247 19.000 0.084 0.000 0.822 84 A HN 0.481 nan 8.150 nan 0.000 0.444 85 F N 0.754 120.715 119.950 0.019 0.000 2.293 85 F HA -0.076 4.451 4.527 0.001 0.000 0.300 85 F C 2.300 178.188 175.800 0.146 0.000 1.086 85 F CA 1.580 59.612 58.000 0.053 0.000 1.375 85 F CB -0.514 38.504 39.000 0.029 0.000 1.045 85 F HN 0.346 nan 8.300 nan 0.000 0.516 86 Q N -0.281 119.484 119.800 -0.058 0.000 2.119 86 Q HA -0.185 4.156 4.340 0.001 0.000 0.201 86 Q C 1.481 177.574 176.000 0.156 0.000 0.972 86 Q CA 1.534 57.278 55.803 -0.099 0.000 0.847 86 Q CB -0.224 28.248 28.738 -0.443 0.000 0.903 86 Q HN 0.327 nan 8.270 nan 0.000 0.433 87 D N 0.233 120.677 120.400 0.073 0.000 2.348 87 D HA -0.081 4.560 4.640 0.001 0.000 0.216 87 D C 1.373 177.719 176.300 0.077 0.000 0.970 87 D CA 0.748 54.800 54.000 0.087 0.000 0.889 87 D CB 0.115 40.952 40.800 0.062 0.000 0.912 87 D HN 0.147 nan 8.370 nan 0.000 0.524 88 K N -0.170 120.265 120.400 0.058 0.000 2.217 88 K HA 0.037 4.358 4.320 0.001 0.000 0.202 88 K C 0.956 177.500 176.600 -0.093 0.000 1.051 88 K CA 0.449 56.750 56.287 0.024 0.000 0.952 88 K CB 0.499 33.072 32.500 0.122 0.000 0.736 88 K HN 0.196 nan 8.250 nan 0.000 0.453 89 L N 0.563 121.706 121.223 -0.134 0.000 2.358 89 L HA 0.272 4.612 4.340 0.001 0.000 0.268 89 L C -0.131 176.605 176.870 -0.223 0.000 1.032 89 L CA -1.300 53.335 54.840 -0.340 0.000 0.805 89 L CB 0.304 42.002 42.059 -0.602 0.000 1.253 89 L HN -0.089 nan 8.230 nan 0.000 0.452 90 Y N 1.284 121.358 120.300 -0.378 0.000 2.526 90 Y HA 0.067 4.617 4.550 0.001 0.000 0.330 90 Y C -1.446 174.208 175.900 -0.409 0.000 1.156 90 Y CA -2.208 55.626 58.100 -0.444 0.000 1.419 90 Y CB -0.163 37.813 38.460 -0.806 0.000 1.250 90 Y HN 0.375 nan 8.280 nan 0.000 0.540 91 P HA -0.217 nan 4.420 nan 0.000 0.218 91 P C 1.477 178.851 177.300 0.123 0.000 1.148 91 P CA 1.476 64.674 63.100 0.164 0.000 0.822 91 P CB -0.127 31.655 31.700 0.137 0.000 0.784 92 F N 0.168 120.162 119.950 0.074 0.000 2.365 92 F HA -0.081 4.447 4.527 0.001 0.000 0.300 92 F C 1.680 177.476 175.800 -0.008 0.000 1.090 92 F CA 1.538 59.545 58.000 0.012 0.000 1.408 92 F CB -2.409 36.577 39.000 -0.024 0.000 1.060 92 F HN -0.097 nan 8.300 nan 0.000 0.534 93 T N -3.678 110.728 114.554 -0.246 0.000 2.951 93 T HA -0.184 4.167 4.350 0.001 0.000 0.268 93 T C 1.614 176.228 174.700 -0.144 0.000 1.073 93 T CA 1.036 63.006 62.100 -0.216 0.000 1.134 93 T CB -1.255 67.288 68.868 -0.543 0.000 0.884 93 T HN 0.554 nan 8.240 nan 0.000 0.479 94 W N 2.013 123.308 121.300 -0.008 0.000 2.425 94 W HA 0.074 4.734 4.660 0.001 0.000 0.277 94 W C 1.563 178.123 176.519 0.068 0.000 1.231 94 W CA 0.040 57.398 57.345 0.022 0.000 1.248 94 W CB -0.026 29.433 29.460 -0.002 0.000 1.117 94 W HN 0.221 nan 8.180 nan 0.000 0.568 95 D N -0.239 120.327 120.400 0.277 0.000 2.363 95 D HA -0.034 4.606 4.640 0.001 0.000 0.220 95 D C 1.910 178.372 176.300 0.269 0.000 0.994 95 D CA 0.990 55.127 54.000 0.229 0.000 0.890 95 D CB -0.249 40.564 40.800 0.021 0.000 0.906 95 D HN 0.164 nan 8.370 nan 0.000 0.530 96 A N 0.225 123.153 122.820 0.179 0.000 2.195 96 A HA 0.081 4.401 4.320 0.001 0.000 0.210 96 A C 1.473 179.175 177.584 0.197 0.000 1.165 96 A CA 0.169 52.260 52.037 0.089 0.000 0.806 96 A CB 0.270 19.128 19.000 -0.237 0.000 0.847 96 A HN 0.151 nan 8.150 nan 0.000 0.482 97 V N -2.301 117.753 119.914 0.233 0.000 2.887 97 V HA 0.521 4.641 4.120 0.001 0.000 0.370 97 V C -0.058 176.217 176.094 0.302 0.000 1.322 97 V CA -0.485 61.977 62.300 0.271 0.000 1.267 97 V CB -0.829 31.148 31.823 0.256 0.000 1.344 97 V HN 0.364 nan 8.190 nan 0.000 0.573 98 R N 0.654 121.332 120.500 0.297 0.000 2.483 98 R HA 0.512 4.852 4.340 0.001 0.000 0.303 98 R C -2.196 174.254 176.300 0.249 0.000 0.987 98 R CA -0.662 55.589 56.100 0.251 0.000 0.881 98 R CB 1.958 32.393 30.300 0.225 0.000 1.177 98 R HN 0.477 nan 8.270 nan 0.000 0.451 99 Y N 4.986 125.345 120.300 0.100 0.000 2.345 99 Y HA 0.234 4.784 4.550 0.001 0.000 0.331 99 Y C -0.491 175.426 175.900 0.028 0.000 0.959 99 Y CA -0.417 57.721 58.100 0.064 0.000 1.204 99 Y CB 1.150 39.653 38.460 0.071 0.000 1.135 99 Y HN 0.925 nan 8.280 nan 0.000 0.477 100 N N 3.766 122.301 118.700 -0.275 0.000 2.780 100 N HA -0.180 4.560 4.740 0.001 0.000 0.248 100 N C 0.658 176.131 175.510 -0.061 0.000 1.102 100 N CA 1.408 54.348 53.050 -0.183 0.000 0.697 100 N CB -1.204 37.226 38.487 -0.096 0.000 1.028 100 N HN 1.209 nan 8.380 nan 0.000 0.554 101 G N -1.310 107.460 108.800 -0.049 0.000 2.179 101 G HA2 -0.378 3.582 3.960 0.001 0.000 0.257 101 G HA3 -0.378 3.582 3.960 0.001 0.000 0.257 101 G C -0.008 174.910 174.900 0.030 0.000 1.010 101 G CA 0.938 46.035 45.100 -0.005 0.000 0.736 101 G HN 0.515 nan 8.290 nan 0.000 0.513 102 K N -0.598 119.839 120.400 0.063 0.000 2.376 102 K HA 0.627 4.947 4.320 0.001 0.000 0.257 102 K C -0.028 176.637 176.600 0.109 0.000 0.939 102 K CA -0.982 55.350 56.287 0.074 0.000 0.809 102 K CB 1.355 33.900 32.500 0.075 0.000 1.121 102 K HN 0.038 nan 8.250 nan 0.000 0.425 103 L N 4.675 125.951 121.223 0.090 0.000 2.410 103 L HA 0.168 4.508 4.340 0.001 0.000 0.273 103 L C 0.381 177.316 176.870 0.108 0.000 1.144 103 L CA 0.521 55.437 54.840 0.126 0.000 0.863 103 L CB 0.489 42.601 42.059 0.089 0.000 1.140 103 L HN 0.637 nan 8.230 nan 0.000 0.463 104 I N 0.900 121.554 120.570 0.141 0.000 3.817 104 I HA 0.824 4.995 4.170 0.001 0.000 0.322 104 I C -0.003 176.162 176.117 0.080 0.000 1.512 104 I CA -0.139 61.211 61.300 0.084 0.000 1.066 104 I CB 0.309 38.369 38.000 0.100 0.000 1.336 104 I HN 0.428 nan 8.210 nan 0.000 0.539 105 A N -0.070 122.794 122.820 0.073 0.000 2.571 105 A HA 0.668 4.988 4.320 0.001 0.000 0.296 105 A C -2.085 175.547 177.584 0.080 0.000 1.005 105 A CA -0.549 51.520 52.037 0.055 0.000 0.682 105 A CB 0.421 19.649 19.000 0.380 0.000 1.292 105 A HN 0.093 nan 8.150 nan 0.000 0.420 106 Y N 0.645 121.057 120.300 0.187 0.000 2.326 106 Y HA 0.508 5.058 4.550 0.001 0.000 0.337 106 Y C -2.275 173.608 175.900 -0.028 0.000 1.023 106 Y CA -2.491 55.683 58.100 0.124 0.000 1.143 106 Y CB 0.622 39.202 38.460 0.199 0.000 1.183 106 Y HN 0.365 nan 8.280 nan 0.000 0.485 107 P HA 0.082 nan 4.420 nan 0.000 0.271 107 P C 0.056 177.316 177.300 -0.067 0.000 1.216 107 P CA 0.258 63.263 63.100 -0.158 0.000 0.771 107 P CB 1.086 32.529 31.700 -0.428 0.000 0.864 108 I N 1.191 121.766 120.570 0.009 0.000 3.632 108 I HA 0.330 4.500 4.170 0.001 0.000 0.246 108 I C 0.868 177.009 176.117 0.041 0.000 1.125 108 I CA 0.361 61.710 61.300 0.082 0.000 1.519 108 I CB -1.108 37.023 38.000 0.219 0.000 1.555 108 I HN 0.246 nan 8.210 nan 0.000 0.452 109 A N 1.056 123.904 122.820 0.047 0.000 2.413 109 A HA 0.721 5.042 4.320 0.001 0.000 0.307 109 A C -0.980 176.634 177.584 0.051 0.000 1.087 109 A CA -0.363 51.705 52.037 0.051 0.000 0.750 109 A CB 1.913 20.950 19.000 0.061 0.000 1.296 109 A HN -0.047 nan 8.150 nan 0.000 0.423 110 V N 1.185 121.150 119.914 0.085 0.000 2.513 110 V HA 0.570 4.691 4.120 0.001 0.000 0.299 110 V C -0.068 176.095 176.094 0.114 0.000 1.035 110 V CA -0.408 61.966 62.300 0.124 0.000 0.889 110 V CB 1.466 33.423 31.823 0.224 0.000 0.988 110 V HN 0.954 nan 8.190 nan 0.000 0.440 111 E N 2.335 122.607 120.200 0.121 0.000 2.256 111 E HA 0.787 5.138 4.350 0.001 0.000 0.268 111 E C -1.044 175.665 176.600 0.182 0.000 0.877 111 E CA -0.506 55.978 56.400 0.141 0.000 0.757 111 E CB 2.099 31.898 29.700 0.164 0.000 1.183 111 E HN 0.933 nan 8.360 nan 0.000 0.418 112 A N 4.049 126.963 122.820 0.155 0.000 2.574 112 A HA 0.465 4.786 4.320 0.001 0.000 0.297 112 A C -1.224 176.403 177.584 0.072 0.000 1.062 112 A CA -0.724 51.397 52.037 0.139 0.000 0.686 112 A CB 0.873 19.922 19.000 0.083 0.000 1.285 112 A HN 0.620 nan 8.150 nan 0.000 0.403 113 L N 1.419 122.663 121.223 0.034 0.000 2.483 113 L HA 0.397 4.738 4.340 0.001 0.000 0.276 113 L C 0.646 177.508 176.870 -0.014 0.000 1.213 113 L CA 0.237 55.054 54.840 -0.039 0.000 0.843 113 L CB 0.945 42.937 42.059 -0.113 0.000 1.107 113 L HN 0.777 nan 8.230 nan 0.000 0.487 114 S N 1.609 117.309 115.700 -0.000 0.000 2.732 114 S HA 0.517 4.987 4.470 0.001 0.000 0.293 114 S C -1.088 173.519 174.600 0.012 0.000 1.159 114 S CA -0.677 57.545 58.200 0.036 0.000 0.847 114 S CB 1.879 65.148 63.200 0.115 0.000 1.169 114 S HN 0.419 nan 8.310 nan 0.000 0.501 115 L N 2.738 123.974 121.223 0.020 0.000 2.264 115 L HA 0.552 4.892 4.340 0.001 0.000 0.287 115 L C -1.548 175.373 176.870 0.085 0.000 1.039 115 L CA -0.349 54.490 54.840 -0.001 0.000 0.829 115 L CB -0.169 41.860 42.059 -0.051 0.000 1.211 115 L HN 0.616 nan 8.230 nan 0.000 0.427 116 I N 6.271 126.839 120.570 -0.003 0.000 2.353 116 I HA 0.338 4.508 4.170 0.001 0.000 0.293 116 I C -0.728 175.369 176.117 -0.033 0.000 0.992 116 I CA -0.659 60.609 61.300 -0.053 0.000 1.268 116 I CB 1.266 39.111 38.000 -0.258 0.000 1.387 116 I HN 0.486 nan 8.210 nan 0.000 0.478 117 Y N 3.582 123.929 120.300 0.078 0.000 2.562 117 Y HA 0.496 5.046 4.550 0.001 0.000 0.345 117 Y C -0.842 175.329 175.900 0.452 0.000 1.045 117 Y CA -1.591 56.658 58.100 0.250 0.000 1.028 117 Y CB 0.860 39.379 38.460 0.098 0.000 1.297 117 Y HN 0.464 nan 8.280 nan 0.000 0.463 118 N N 2.582 121.570 118.700 0.478 0.000 2.415 118 N HA 0.137 4.877 4.740 0.001 0.000 0.246 118 N C 0.166 175.771 175.510 0.158 0.000 1.078 118 N CA -0.033 53.111 53.050 0.157 0.000 0.942 118 N CB 1.064 39.538 38.487 -0.022 0.000 1.140 118 N HN 0.886 nan 8.380 nan 0.000 0.501 119 K N 1.834 122.255 120.400 0.035 0.000 2.211 119 K HA -0.123 4.198 4.320 0.001 0.000 0.204 119 K C 0.648 177.296 176.600 0.079 0.000 1.047 119 K CA 1.165 57.511 56.287 0.098 0.000 0.935 119 K CB 0.299 32.794 32.500 -0.010 0.000 0.728 119 K HN 0.550 nan 8.250 nan 0.000 0.452 120 D N 0.727 121.147 120.400 0.033 0.000 2.097 120 D HA -0.120 4.521 4.640 0.001 0.000 0.197 120 D C 1.910 178.228 176.300 0.030 0.000 0.984 120 D CA 1.186 55.196 54.000 0.016 0.000 0.826 120 D CB -0.050 40.742 40.800 -0.013 0.000 0.973 120 D HN 0.146 nan 8.370 nan 0.000 0.460 121 L N -0.435 120.813 121.223 0.042 0.000 2.131 121 L HA 0.002 4.343 4.340 0.001 0.000 0.206 121 L C 0.708 177.617 176.870 0.067 0.000 1.087 121 L CA 0.395 55.263 54.840 0.047 0.000 0.767 121 L CB 0.136 42.225 42.059 0.049 0.000 0.917 121 L HN -0.045 nan 8.230 nan 0.000 0.441 122 L N 0.771 122.064 121.223 0.115 0.000 2.442 122 L HA 0.369 4.709 4.340 0.001 0.000 0.261 122 L C -1.819 175.139 176.870 0.147 0.000 1.000 122 L CA -1.709 53.199 54.840 0.113 0.000 0.882 122 L CB 1.316 43.452 42.059 0.130 0.000 1.207 122 L HN -0.258 nan 8.230 nan 0.000 0.443 123 P HA -0.061 nan 4.420 nan 0.000 0.219 123 P C -0.170 177.159 177.300 0.048 0.000 1.150 123 P CA 0.819 63.966 63.100 0.078 0.000 0.814 123 P CB 0.403 32.122 31.700 0.032 0.000 0.787 124 N N 0.147 118.822 118.700 -0.042 0.000 2.461 124 N HA 0.256 4.996 4.740 0.001 0.000 0.284 124 N C -2.784 172.563 175.510 -0.271 0.000 1.049 124 N CA -1.550 51.415 53.050 -0.141 0.000 0.889 124 N CB 2.512 40.944 38.487 -0.091 0.000 1.365 124 N HN -0.026 nan 8.380 nan 0.000 0.499 125 P HA 0.274 nan 4.420 nan 0.000 0.275 125 P C -2.643 174.463 177.300 -0.323 0.000 1.227 125 P CA -0.966 61.785 63.100 -0.582 0.000 0.781 125 P CB 0.120 31.239 31.700 -0.968 0.000 0.906 126 P HA 0.031 nan 4.420 nan 0.000 0.268 126 P C 0.562 177.746 177.300 -0.194 0.000 1.204 126 P CA -0.058 62.929 63.100 -0.188 0.000 0.768 126 P CB 0.584 32.180 31.700 -0.174 0.000 0.842 127 K N 1.060 121.376 120.400 -0.139 0.000 2.444 127 K HA 0.109 4.429 4.320 0.001 0.000 0.193 127 K C -0.104 176.444 176.600 -0.088 0.000 1.024 127 K CA 0.213 56.432 56.287 -0.113 0.000 1.077 127 K CB -0.511 31.941 32.500 -0.080 0.000 0.833 127 K HN 0.370 nan 8.250 nan 0.000 0.517 128 T N -0.569 113.926 114.554 -0.098 0.000 2.956 128 T HA 0.359 4.710 4.350 0.001 0.000 0.312 128 T C -0.628 174.054 174.700 -0.029 0.000 1.151 128 T CA -0.695 61.389 62.100 -0.026 0.000 1.024 128 T CB 0.313 69.181 68.868 0.000 0.000 1.140 128 T HN 0.201 nan 8.240 nan 0.000 0.473 129 W N 1.602 122.884 121.300 -0.030 0.000 2.402 129 W HA 0.042 4.703 4.660 0.001 0.000 0.286 129 W C 1.964 178.532 176.519 0.081 0.000 1.221 129 W CA 0.728 58.069 57.345 -0.007 0.000 1.257 129 W CB 0.056 29.428 29.460 -0.147 0.000 1.120 129 W HN 0.761 nan 8.180 nan 0.000 0.551 130 E N 0.102 120.439 120.200 0.228 0.000 2.333 130 E HA -0.199 4.152 4.350 0.001 0.000 0.198 130 E C 1.656 178.390 176.600 0.223 0.000 1.007 130 E CA 1.461 58.018 56.400 0.262 0.000 0.845 130 E CB -0.345 29.422 29.700 0.111 0.000 0.766 130 E HN 0.529 nan 8.360 nan 0.000 0.507 131 E N -0.124 120.153 120.200 0.128 0.000 2.474 131 E HA 0.063 4.413 4.350 0.001 0.000 0.195 131 E C 1.517 178.140 176.600 0.037 0.000 1.039 131 E CA -0.038 56.399 56.400 0.061 0.000 0.881 131 E CB -0.002 29.703 29.700 0.009 0.000 0.970 131 E HN 0.232 nan 8.360 nan 0.000 0.486 132 I N 1.743 122.364 120.570 0.085 0.000 2.179 132 I HA -0.139 4.031 4.170 0.001 0.000 0.242 132 I C -0.537 175.534 176.117 -0.076 0.000 1.088 132 I CA 0.930 62.246 61.300 0.027 0.000 1.357 132 I CB -1.165 36.898 38.000 0.104 0.000 1.051 132 I HN 0.111 nan 8.210 nan 0.000 0.409 133 P HA -0.192 nan 4.420 nan 0.000 0.215 133 P C 1.537 178.689 177.300 -0.248 0.000 1.157 133 P CA 1.961 64.813 63.100 -0.413 0.000 0.868 133 P CB -0.049 31.553 31.700 -0.164 0.000 0.788 134 A N -0.856 121.918 122.820 -0.077 0.000 1.908 134 A HA -0.189 4.131 4.320 0.001 0.000 0.218 134 A C 2.189 179.750 177.584 -0.038 0.000 1.181 134 A CA 1.550 53.569 52.037 -0.031 0.000 0.627 134 A CB -1.702 17.298 19.000 -0.000 0.000 0.818 134 A HN 0.152 nan 8.150 nan 0.000 0.445 135 L N -0.004 121.190 121.223 -0.047 0.000 2.083 135 L HA -0.147 4.194 4.340 0.001 0.000 0.209 135 L C 1.966 178.817 176.870 -0.033 0.000 1.083 135 L CA 2.523 57.342 54.840 -0.036 0.000 0.752 135 L CB -0.520 41.516 42.059 -0.039 0.000 0.899 135 L HN 0.464 nan 8.230 nan 0.000 0.433 136 D N -0.346 120.011 120.400 -0.071 0.000 2.097 136 D HA -0.241 4.399 4.640 0.001 0.000 0.195 136 D C 2.104 178.419 176.300 0.024 0.000 0.989 136 D CA 1.784 55.765 54.000 -0.033 0.000 0.827 136 D CB 0.008 40.752 40.800 -0.093 0.000 0.966 136 D HN 0.510 nan 8.370 nan 0.000 0.456 137 K N 0.279 120.695 120.400 0.027 0.000 2.288 137 K HA -0.063 4.257 4.320 0.001 0.000 0.201 137 K C 2.052 178.670 176.600 0.031 0.000 1.048 137 K CA 0.893 57.213 56.287 0.054 0.000 0.956 137 K CB -0.134 32.409 32.500 0.072 0.000 0.746 137 K HN 0.188 nan 8.250 nan 0.000 0.461 138 E N 1.494 121.704 120.200 0.017 0.000 2.110 138 E HA -0.147 4.203 4.350 0.001 0.000 0.193 138 E C 1.827 178.437 176.600 0.016 0.000 0.988 138 E CA 0.904 57.312 56.400 0.013 0.000 0.804 138 E CB 0.035 29.737 29.700 0.004 0.000 0.745 138 E HN 0.374 nan 8.360 nan 0.000 0.458 139 L N 0.310 121.545 121.223 0.020 0.000 2.249 139 L HA -0.042 4.299 4.340 0.001 0.000 0.207 139 L C 2.369 179.257 176.870 0.030 0.000 1.090 139 L CA 0.449 55.304 54.840 0.026 0.000 0.802 139 L CB -0.094 41.984 42.059 0.031 0.000 0.947 139 L HN -0.082 nan 8.230 nan 0.000 0.453 140 K N 0.526 120.948 120.400 0.037 0.000 2.280 140 K HA -0.059 4.261 4.320 0.001 0.000 0.202 140 K C 2.037 178.654 176.600 0.028 0.000 1.047 140 K CA 1.201 57.512 56.287 0.039 0.000 0.942 140 K CB -0.305 32.227 32.500 0.053 0.000 0.739 140 K HN 0.273 nan 8.250 nan 0.000 0.457 141 A N 1.531 124.366 122.820 0.024 0.000 2.015 141 A HA -0.133 4.187 4.320 0.001 0.000 0.219 141 A C 1.574 179.167 177.584 0.014 0.000 1.163 141 A CA 1.220 53.267 52.037 0.018 0.000 0.646 141 A CB -0.108 18.902 19.000 0.016 0.000 0.806 141 A HN 0.279 nan 8.150 nan 0.000 0.448 142 K N -1.096 119.313 120.400 0.015 0.000 2.372 142 K HA 0.346 4.667 4.320 0.001 0.000 0.200 142 K C 0.694 177.301 176.600 0.012 0.000 1.022 142 K CA 0.366 56.660 56.287 0.012 0.000 1.125 142 K CB 0.244 32.751 32.500 0.011 0.000 0.855 142 K HN 0.519 nan 8.250 nan 0.000 0.524 143 G N 2.352 111.161 108.800 0.015 0.000 2.256 143 G HA2 -0.233 3.728 3.960 0.001 0.000 0.272 143 G HA3 -0.233 3.728 3.960 0.001 0.000 0.272 143 G C -0.566 174.345 174.900 0.018 0.000 1.076 143 G CA 0.032 45.141 45.100 0.015 0.000 0.882 143 G HN 0.087 nan 8.290 nan 0.000 0.497 144 K N -0.072 120.343 120.400 0.025 0.000 2.469 144 K HA 0.672 4.992 4.320 0.001 0.000 0.254 144 K C 0.260 176.887 176.600 0.045 0.000 0.939 144 K CA -0.206 56.100 56.287 0.032 0.000 0.812 144 K CB 2.001 34.518 32.500 0.029 0.000 1.301 144 K HN 0.578 nan 8.250 nan 0.000 0.433 145 S N -0.414 115.321 115.700 0.057 0.000 2.616 145 S HA 0.510 4.980 4.470 0.001 0.000 0.277 145 S C 0.948 175.597 174.600 0.081 0.000 1.234 145 S CA -0.267 57.975 58.200 0.071 0.000 1.028 145 S CB 1.718 64.963 63.200 0.076 0.000 0.988 145 S HN 0.609 nan 8.310 nan 0.000 0.522 146 A N 1.090 123.954 122.820 0.075 0.000 1.903 146 A HA 0.438 4.758 4.320 0.001 0.000 0.213 146 A C 0.502 178.139 177.584 0.088 0.000 1.185 146 A CA 0.718 52.794 52.037 0.064 0.000 0.628 146 A CB -0.521 18.494 19.000 0.025 0.000 0.830 146 A HN 1.023 nan 8.150 nan 0.000 0.446 147 L N -1.562 119.728 121.223 0.111 0.000 2.513 147 L HA 0.711 5.052 4.340 0.001 0.000 0.261 147 L C -1.438 175.535 176.870 0.172 0.000 0.945 147 L CA -0.170 54.761 54.840 0.151 0.000 0.848 147 L CB 1.811 43.961 42.059 0.151 0.000 1.334 147 L HN 0.237 nan 8.230 nan 0.000 0.407 148 M N 6.014 125.734 119.600 0.200 0.000 2.206 148 M HA 0.551 5.032 4.480 0.001 0.000 0.272 148 M C -1.591 174.842 176.300 0.222 0.000 1.012 148 M CA -0.333 55.050 55.300 0.139 0.000 0.986 148 M CB 1.782 34.442 32.600 0.100 0.000 1.740 148 M HN 0.610 nan 8.290 nan 0.000 0.472 149 F N 0.411 120.404 119.950 0.072 0.000 2.664 149 F HA 0.654 5.181 4.527 0.001 0.000 0.317 149 F C -0.535 175.267 175.800 0.004 0.000 1.108 149 F CA -1.299 56.732 58.000 0.051 0.000 0.957 149 F CB 0.808 39.877 39.000 0.114 0.000 1.365 149 F HN 0.398 nan 8.300 nan 0.000 0.475 150 N N 1.449 120.164 118.700 0.026 0.000 2.440 150 N HA 0.138 4.878 4.740 0.001 0.000 0.265 150 N C 0.071 175.551 175.510 -0.050 0.000 1.239 150 N CA 0.161 53.115 53.050 -0.160 0.000 0.909 150 N CB 0.556 38.693 38.487 -0.582 0.000 1.066 150 N HN 0.804 nan 8.380 nan 0.000 0.474 151 L N 2.169 123.323 121.223 -0.114 0.000 2.664 151 L HA 0.134 4.474 4.340 0.001 0.000 0.233 151 L C 1.440 178.323 176.870 0.021 0.000 1.113 151 L CA -0.014 54.789 54.840 -0.062 0.000 0.896 151 L CB 0.068 42.030 42.059 -0.161 0.000 1.163 151 L HN 0.415 nan 8.230 nan 0.000 0.497 152 Q N 0.167 119.976 119.800 0.014 0.000 2.435 152 Q HA 0.093 4.434 4.340 0.001 0.000 0.207 152 Q C 0.196 176.237 176.000 0.068 0.000 0.956 152 Q CA 0.734 56.555 55.803 0.030 0.000 0.917 152 Q CB 0.239 28.986 28.738 0.015 0.000 0.997 152 Q HN 0.337 nan 8.270 nan 0.000 0.497 153 E N 0.454 120.737 120.200 0.137 0.000 2.176 153 E HA 0.204 4.555 4.350 0.001 0.000 0.267 153 E C -1.919 174.842 176.600 0.268 0.000 0.893 153 E CA -2.082 54.440 56.400 0.203 0.000 0.761 153 E CB 1.993 31.919 29.700 0.378 0.000 1.133 153 E HN -0.163 nan 8.360 nan 0.000 0.409 154 P HA -0.140 nan 4.420 nan 0.000 0.218 154 P C 1.303 178.779 177.300 0.294 0.000 1.149 154 P CA 0.827 64.099 63.100 0.285 0.000 0.817 154 P CB 0.018 31.946 31.700 0.380 0.000 0.785 155 Y N -0.596 119.664 120.300 -0.067 0.000 2.241 155 Y HA -0.230 4.321 4.550 0.001 0.000 0.286 155 Y C 1.678 177.531 175.900 -0.079 0.000 1.166 155 Y CA 1.657 59.690 58.100 -0.112 0.000 1.203 155 Y CB -0.838 37.407 38.460 -0.358 0.000 0.977 155 Y HN -0.132 nan 8.280 nan 0.000 0.529 156 F N -1.376 118.658 119.950 0.140 0.000 2.530 156 F HA 0.003 4.530 4.527 0.001 0.000 0.292 156 F C 2.424 178.322 175.800 0.163 0.000 1.109 156 F CA 1.220 59.301 58.000 0.134 0.000 1.450 156 F CB -0.399 38.794 39.000 0.321 0.000 1.114 156 F HN 0.059 nan 8.300 nan 0.000 0.560 157 T N -3.534 111.266 114.554 0.410 0.000 3.060 157 T HA -0.117 4.234 4.350 0.001 0.000 0.249 157 T C 1.789 176.588 174.700 0.164 0.000 1.079 157 T CA -0.149 62.151 62.100 0.334 0.000 1.013 157 T CB -0.626 68.439 68.868 0.329 0.000 0.975 157 T HN 0.502 nan 8.240 nan 0.000 0.518 158 W N 2.725 123.998 121.300 -0.044 0.000 2.363 158 W HA -0.012 4.649 4.660 0.001 0.000 0.296 158 W C -1.769 174.628 176.519 -0.203 0.000 1.212 158 W CA 0.571 57.837 57.345 -0.132 0.000 1.260 158 W CB -0.828 28.486 29.460 -0.243 0.000 1.131 158 W HN 0.286 nan 8.180 nan 0.000 0.530 159 P HA -0.223 nan 4.420 nan 0.000 0.217 159 P C 2.018 179.088 177.300 -0.385 0.000 1.148 159 P CA 1.648 64.583 63.100 -0.276 0.000 0.828 159 P CB -0.430 31.183 31.700 -0.146 0.000 0.783 160 L N -1.494 119.456 121.223 -0.455 0.000 2.162 160 L HA -0.030 4.310 4.340 0.001 0.000 0.205 160 L C 2.166 178.621 176.870 -0.692 0.000 1.086 160 L CA 1.143 55.543 54.840 -0.733 0.000 0.778 160 L CB -0.434 41.034 42.059 -0.985 0.000 0.928 160 L HN -0.081 nan 8.230 nan 0.000 0.446 161 I N 0.293 120.512 120.570 -0.585 0.000 2.179 161 I HA -0.243 3.927 4.170 0.001 0.000 0.242 161 I C 2.432 178.124 176.117 -0.709 0.000 1.088 161 I CA 1.369 62.325 61.300 -0.573 0.000 1.357 161 I CB -0.333 37.403 38.000 -0.440 0.000 1.051 161 I HN 0.216 nan 8.210 nan 0.000 0.409 162 A N 0.304 122.504 122.820 -1.033 0.000 2.238 162 A HA 0.274 4.594 4.320 0.001 0.000 0.208 162 A C 2.292 179.601 177.584 -0.458 0.000 1.177 162 A CA 0.890 52.374 52.037 -0.921 0.000 0.804 162 A CB -0.531 17.667 19.000 -1.336 0.000 0.823 162 A HN 0.396 nan 8.150 nan 0.000 0.482 163 A N -0.376 122.209 122.820 -0.391 0.000 2.066 163 A HA -0.066 4.254 4.320 0.001 0.000 0.218 163 A C 1.660 179.190 177.584 -0.090 0.000 1.157 163 A CA 1.750 53.666 52.037 -0.202 0.000 0.670 163 A CB -0.214 18.671 19.000 -0.191 0.000 0.804 163 A HN 0.429 nan 8.150 nan 0.000 0.453 164 D N -3.115 117.230 120.400 -0.091 0.000 2.407 164 D HA 0.306 4.947 4.640 0.001 0.000 0.208 164 D C 1.067 177.316 176.300 -0.085 0.000 1.083 164 D CA 1.155 55.135 54.000 -0.035 0.000 0.844 164 D CB 0.449 41.286 40.800 0.062 0.000 0.967 164 D HN 0.360 nan 8.370 nan 0.000 0.506 165 G N -1.023 107.695 108.800 -0.137 0.000 3.578 165 G HA2 0.019 3.979 3.960 0.001 0.000 0.220 165 G HA3 0.019 3.979 3.960 0.001 0.000 0.220 165 G C 0.764 175.495 174.900 -0.282 0.000 0.933 165 G CA -0.131 44.878 45.100 -0.152 0.000 0.847 165 G HN 0.430 nan 8.290 nan 0.000 0.612 166 G N 0.522 109.133 108.800 -0.315 0.000 2.484 166 G HA2 0.537 4.498 3.960 0.001 0.000 0.235 166 G HA3 0.537 4.498 3.960 0.001 0.000 0.235 166 G C -0.229 174.609 174.900 -0.103 0.000 1.282 166 G CA 0.769 45.656 45.100 -0.355 0.000 0.857 166 G HN 1.498 nan 8.290 nan 0.000 0.571 167 Y N -1.845 118.638 120.300 0.305 0.000 2.521 167 Y HA 0.586 5.137 4.550 0.001 0.000 0.328 167 Y C 0.670 176.882 175.900 0.519 0.000 1.151 167 Y CA -0.998 57.411 58.100 0.515 0.000 1.054 167 Y CB 0.383 39.029 38.460 0.310 0.000 1.338 167 Y HN 0.743 nan 8.280 nan 0.000 0.453 168 A N 2.988 126.291 122.820 0.805 0.000 1.844 168 A HA 0.108 4.428 4.320 0.001 0.000 0.214 168 A C -0.172 177.351 177.584 -0.103 0.000 1.217 168 A CA 1.522 53.800 52.037 0.402 0.000 0.644 168 A CB -0.610 18.469 19.000 0.132 0.000 0.850 168 A HN 0.621 nan 8.150 nan 0.000 0.456 169 F N -2.463 117.621 119.950 0.222 0.000 2.598 169 F HA 0.592 5.119 4.527 0.001 0.000 0.327 169 F C 0.058 175.856 175.800 -0.003 0.000 1.057 169 F CA -1.084 56.972 58.000 0.094 0.000 0.957 169 F CB 1.402 40.420 39.000 0.030 0.000 1.278 169 F HN 0.004 nan 8.300 nan 0.000 0.484 170 K N 0.951 121.398 120.400 0.078 0.000 2.258 170 K HA 0.214 4.534 4.320 0.001 0.000 0.284 170 K C -1.660 174.997 176.600 0.096 0.000 1.051 170 K CA -0.249 55.967 56.287 -0.118 0.000 0.923 170 K CB 0.072 32.445 32.500 -0.211 0.000 1.046 170 K HN 0.500 nan 8.250 nan 0.000 0.474 171 Y N 3.447 123.714 120.300 -0.054 0.000 2.454 171 Y HA 0.311 4.861 4.550 0.001 0.000 0.345 171 Y C -0.831 174.974 175.900 -0.158 0.000 0.970 171 Y CA -0.831 57.127 58.100 -0.236 0.000 1.204 171 Y CB 0.430 38.716 38.460 -0.290 0.000 1.122 171 Y HN 0.723 nan 8.280 nan 0.000 0.514 172 E N 4.300 124.597 120.200 0.162 0.000 2.263 172 E HA 0.315 4.666 4.350 0.001 0.000 0.268 172 E C -0.419 176.235 176.600 0.090 0.000 0.884 172 E CA -0.401 56.077 56.400 0.129 0.000 0.766 172 E CB 0.628 30.357 29.700 0.047 0.000 1.196 172 E HN 0.689 nan 8.360 nan 0.000 0.416 173 N N 2.772 121.545 118.700 0.122 0.000 2.901 173 N HA -0.173 4.568 4.740 0.001 0.000 0.248 173 N C 0.276 175.842 175.510 0.093 0.000 1.044 173 N CA 1.331 54.426 53.050 0.074 0.000 0.847 173 N CB -1.095 37.397 38.487 0.008 0.000 1.127 173 N HN 0.892 nan 8.380 nan 0.000 0.562 174 G N -0.760 108.214 108.800 0.291 0.000 2.225 174 G HA2 -0.241 3.720 3.960 0.001 0.000 0.264 174 G HA3 -0.241 3.720 3.960 0.001 0.000 0.264 174 G C -0.274 174.431 174.900 -0.325 0.000 1.060 174 G CA 0.689 45.852 45.100 0.104 0.000 0.833 174 G HN 0.519 nan 8.290 nan 0.000 0.498 175 K N -0.734 119.319 120.400 -0.578 0.000 2.550 175 K HA 0.618 4.939 4.320 0.001 0.000 0.252 175 K C -1.028 175.190 176.600 -0.638 0.000 0.943 175 K CA -1.142 54.834 56.287 -0.518 0.000 0.806 175 K CB 0.759 33.114 32.500 -0.242 0.000 1.289 175 K HN 0.059 nan 8.250 nan 0.000 0.435 176 Y N 1.827 121.866 120.300 -0.434 0.000 2.365 176 Y HA 0.209 4.759 4.550 0.001 0.000 0.340 176 Y C 0.248 176.034 175.900 -0.189 0.000 1.016 176 Y CA -0.248 57.666 58.100 -0.311 0.000 1.196 176 Y CB 1.067 39.322 38.460 -0.343 0.000 1.167 176 Y HN 0.484 nan 8.280 nan 0.000 0.509 177 D N 4.702 125.151 120.400 0.081 0.000 2.393 177 D HA 0.063 4.703 4.640 0.001 0.000 0.232 177 D C 1.084 177.480 176.300 0.161 0.000 1.192 177 D CA -0.085 53.959 54.000 0.074 0.000 0.882 177 D CB 0.390 41.228 40.800 0.063 0.000 1.038 177 D HN 0.654 nan 8.370 nan 0.000 0.499 178 I N 0.750 121.368 120.570 0.080 0.000 2.916 178 I HA -0.027 4.143 4.170 0.001 0.000 0.267 178 I C 1.293 177.555 176.117 0.241 0.000 1.263 178 I CA 0.681 62.054 61.300 0.121 0.000 1.471 178 I CB 0.082 38.060 38.000 -0.036 0.000 1.089 178 I HN -0.057 nan 8.210 nan 0.000 0.468 179 K N 0.856 121.354 120.400 0.164 0.000 2.397 179 K HA 0.140 4.461 4.320 0.001 0.000 0.202 179 K C -0.145 176.540 176.600 0.142 0.000 1.022 179 K CA 0.255 56.624 56.287 0.136 0.000 1.141 179 K CB 0.020 32.571 32.500 0.086 0.000 0.857 179 K HN 0.273 nan 8.250 nan 0.000 0.514 180 D N 1.175 121.683 120.400 0.181 0.000 2.749 180 D HA 0.081 4.721 4.640 0.001 0.000 0.338 180 D C -0.516 175.911 176.300 0.211 0.000 1.236 180 D CA -0.331 53.769 54.000 0.167 0.000 0.845 180 D CB 0.266 41.130 40.800 0.108 0.000 1.080 180 D HN -0.283 nan 8.370 nan 0.000 0.497 181 V N 0.132 120.151 119.914 0.175 0.000 2.924 181 V HA 0.573 4.693 4.120 0.001 0.000 0.305 181 V C 1.437 177.708 176.094 0.294 0.000 1.073 181 V CA -0.078 62.282 62.300 0.100 0.000 1.098 181 V CB 1.621 33.415 31.823 -0.048 0.000 1.000 181 V HN 0.511 nan 8.190 nan 0.000 0.484 182 G N 1.423 110.403 108.800 0.299 0.000 4.566 182 G HA2 0.434 4.395 3.960 0.001 0.000 0.276 182 G HA3 0.434 4.395 3.960 0.001 0.000 0.276 182 G C -0.022 174.854 174.900 -0.041 0.000 1.248 182 G CA 0.378 45.464 45.100 -0.023 0.000 0.858 182 G HN 0.927 nan 8.290 nan 0.000 0.549 183 V N -2.822 117.072 119.914 -0.033 0.000 3.528 183 V HA 0.352 4.472 4.120 0.001 0.000 0.294 183 V C 0.639 176.698 176.094 -0.058 0.000 1.404 183 V CA 0.733 63.021 62.300 -0.020 0.000 1.065 183 V CB 1.038 32.783 31.823 -0.131 0.000 0.904 183 V HN 0.178 nan 8.190 nan 0.000 0.435 184 D N 1.295 121.653 120.400 -0.070 0.000 2.500 184 D HA 0.151 4.791 4.640 0.001 0.000 0.217 184 D C 0.630 176.890 176.300 -0.066 0.000 1.159 184 D CA 0.055 54.020 54.000 -0.058 0.000 0.828 184 D CB 0.181 40.958 40.800 -0.039 0.000 1.039 184 D HN 0.762 nan 8.370 nan 0.000 0.512 185 N N -0.257 118.379 118.700 -0.106 0.000 2.354 185 N HA 0.234 4.974 4.740 0.001 0.000 0.246 185 N C 1.264 176.719 175.510 -0.092 0.000 1.285 185 N CA 0.209 53.194 53.050 -0.109 0.000 0.925 185 N CB 0.521 38.901 38.487 -0.180 0.000 1.174 185 N HN -0.131 nan 8.380 nan 0.000 0.478 186 A N 0.246 123.024 122.820 -0.070 0.000 1.986 186 A HA -0.097 4.223 4.320 0.001 0.000 0.220 186 A C 2.079 179.629 177.584 -0.057 0.000 1.171 186 A CA 2.001 54.008 52.037 -0.051 0.000 0.640 186 A CB -1.750 17.227 19.000 -0.038 0.000 0.811 186 A HN 0.833 nan 8.150 nan 0.000 0.451 187 G N -0.486 108.260 108.800 -0.090 0.000 2.480 187 G HA2 -0.051 3.909 3.960 0.001 0.000 0.216 187 G HA3 -0.051 3.909 3.960 0.001 0.000 0.216 187 G C 1.820 176.647 174.900 -0.122 0.000 1.200 187 G CA 1.723 46.763 45.100 -0.100 0.000 0.782 187 G HN 0.865 nan 8.290 nan 0.000 0.554 188 A N 0.698 123.416 122.820 -0.171 0.000 1.883 188 A HA -0.067 4.254 4.320 0.001 0.000 0.217 188 A C 2.282 179.794 177.584 -0.120 0.000 1.186 188 A CA 2.417 54.343 52.037 -0.186 0.000 0.624 188 A CB -0.500 18.408 19.000 -0.153 0.000 0.822 188 A HN 0.334 nan 8.150 nan 0.000 0.444 189 K N -0.211 120.144 120.400 -0.076 0.000 2.015 189 K HA -0.173 4.147 4.320 0.001 0.000 0.216 189 K C 2.215 178.806 176.600 -0.014 0.000 1.052 189 K CA 1.911 58.174 56.287 -0.040 0.000 0.937 189 K CB -0.591 31.893 32.500 -0.026 0.000 0.719 189 K HN 0.445 nan 8.250 nan 0.000 0.446 190 A N 0.103 122.938 122.820 0.025 0.000 1.902 190 A HA -0.098 4.222 4.320 0.001 0.000 0.217 190 A C 2.395 180.027 177.584 0.081 0.000 1.181 190 A CA 2.150 54.263 52.037 0.126 0.000 0.623 190 A CB -1.468 17.653 19.000 0.201 0.000 0.818 190 A HN 0.469 nan 8.150 nan 0.000 0.443 191 G N -0.045 108.698 108.800 -0.094 0.000 2.586 191 G HA2 -0.264 3.696 3.960 0.001 0.000 0.218 191 G HA3 -0.264 3.696 3.960 0.001 0.000 0.218 191 G C 1.505 176.201 174.900 -0.340 0.000 1.216 191 G CA 1.406 46.228 45.100 -0.464 0.000 0.786 191 G HN 0.517 nan 8.290 nan 0.000 0.583 192 L N 0.778 121.891 121.223 -0.183 0.000 2.083 192 L HA 0.018 4.359 4.340 0.001 0.000 0.209 192 L C 3.025 179.862 176.870 -0.056 0.000 1.083 192 L CA 2.460 57.235 54.840 -0.108 0.000 0.752 192 L CB -0.818 41.203 42.059 -0.064 0.000 0.899 192 L HN 0.238 nan 8.230 nan 0.000 0.433 193 T N -0.723 113.821 114.554 -0.018 0.000 2.684 193 T HA -0.257 4.093 4.350 0.001 0.000 0.267 193 T C 1.650 176.379 174.700 0.048 0.000 1.036 193 T CA 1.994 64.110 62.100 0.025 0.000 1.148 193 T CB -0.592 68.314 68.868 0.064 0.000 0.863 193 T HN 0.368 nan 8.240 nan 0.000 0.436 194 F N 1.386 121.292 119.950 -0.074 0.000 2.126 194 F HA -0.067 4.461 4.527 0.001 0.000 0.299 194 F C 2.007 177.763 175.800 -0.073 0.000 1.096 194 F CA 0.866 58.833 58.000 -0.056 0.000 1.255 194 F CB -0.405 38.494 39.000 -0.168 0.000 0.997 194 F HN 0.042 nan 8.300 nan 0.000 0.479 195 L N -0.239 120.987 121.223 0.004 0.000 2.046 195 L HA -0.135 4.205 4.340 0.001 0.000 0.208 195 L C 2.191 179.030 176.870 -0.051 0.000 1.077 195 L CA 1.565 56.396 54.840 -0.016 0.000 0.747 195 L CB -0.959 41.082 42.059 -0.031 0.000 0.896 195 L HN 0.044 nan 8.230 nan 0.000 0.432 196 V N -0.009 119.872 119.914 -0.055 0.000 2.343 196 V HA -0.308 3.812 4.120 0.001 0.000 0.247 196 V C 2.291 178.337 176.094 -0.080 0.000 1.051 196 V CA 1.991 64.258 62.300 -0.055 0.000 1.036 196 V CB -0.828 30.971 31.823 -0.040 0.000 0.654 196 V HN 0.448 nan 8.190 nan 0.000 0.451 197 D N 0.119 120.449 120.400 -0.117 0.000 2.123 197 D HA -0.160 4.480 4.640 0.001 0.000 0.196 197 D C 2.094 178.308 176.300 -0.143 0.000 0.992 197 D CA 1.280 55.194 54.000 -0.144 0.000 0.833 197 D CB -0.344 40.334 40.800 -0.204 0.000 0.954 197 D HN 0.353 nan 8.370 nan 0.000 0.455 198 L N 0.169 121.293 121.223 -0.165 0.000 2.042 198 L HA -0.149 4.192 4.340 0.001 0.000 0.210 198 L C 2.385 179.238 176.870 -0.028 0.000 1.076 198 L CA 0.832 55.662 54.840 -0.017 0.000 0.749 198 L CB -0.377 41.695 42.059 0.021 0.000 0.893 198 L HN 0.077 nan 8.230 nan 0.000 0.432 199 I N 0.157 120.694 120.570 -0.055 0.000 2.439 199 I HA -0.241 3.929 4.170 0.001 0.000 0.251 199 I C 2.604 178.670 176.117 -0.086 0.000 1.139 199 I CA 1.169 62.431 61.300 -0.062 0.000 1.438 199 I CB -0.260 37.707 38.000 -0.055 0.000 1.085 199 I HN 0.301 nan 8.210 nan 0.000 0.427 200 K N 1.010 121.355 120.400 -0.092 0.000 2.217 200 K HA -0.082 4.238 4.320 0.001 0.000 0.202 200 K C 1.402 177.923 176.600 -0.133 0.000 1.051 200 K CA 1.629 57.861 56.287 -0.093 0.000 0.952 200 K CB -0.332 32.124 32.500 -0.074 0.000 0.736 200 K HN 0.314 nan 8.250 nan 0.000 0.453 201 N N 0.135 118.714 118.700 -0.201 0.000 2.446 201 N HA 0.027 4.768 4.740 0.001 0.000 0.179 201 N C -0.450 174.783 175.510 -0.463 0.000 1.054 201 N CA 0.158 53.001 53.050 -0.345 0.000 0.905 201 N CB 0.304 38.505 38.487 -0.477 0.000 0.973 201 N HN 0.080 nan 8.380 nan 0.000 0.448 202 K N -0.953 119.247 120.400 -0.334 0.000 3.366 202 K HA -0.154 4.167 4.320 0.001 0.000 0.285 202 K C -0.501 175.993 176.600 -0.178 0.000 1.356 202 K CA 0.534 56.691 56.287 -0.217 0.000 0.847 202 K CB -2.281 30.124 32.500 -0.159 0.000 1.587 202 K HN 0.571 nan 8.250 nan 0.000 0.504 203 H N -0.804 118.256 119.070 -0.017 0.000 2.548 203 H HA 0.297 4.853 4.556 0.001 0.000 0.268 203 H C 0.711 176.041 175.328 0.003 0.000 0.975 203 H CA 0.545 56.594 56.048 0.001 0.000 1.195 203 H CB 0.326 30.093 29.762 0.008 0.000 1.397 203 H HN 0.077 nan 8.280 nan 0.000 0.572 204 M N 0.132 119.767 119.600 0.058 0.000 2.414 204 M HA 0.180 4.660 4.480 0.001 0.000 0.287 204 M C -1.295 174.986 176.300 -0.033 0.000 1.181 204 M CA -0.779 54.526 55.300 0.008 0.000 0.933 204 M CB 2.532 35.127 32.600 -0.008 0.000 1.732 204 M HN -0.013 nan 8.290 nan 0.000 0.486 205 N N 0.373 119.048 118.700 -0.042 0.000 2.525 205 N HA 0.438 5.178 4.740 0.001 0.000 0.271 205 N C 0.459 175.932 175.510 -0.062 0.000 1.194 205 N CA 0.239 53.261 53.050 -0.046 0.000 0.964 205 N CB 1.385 39.850 38.487 -0.038 0.000 1.126 205 N HN 0.740 nan 8.380 nan 0.000 0.452 206 A N 0.853 123.643 122.820 -0.050 0.000 2.208 206 A HA -0.037 4.284 4.320 0.001 0.000 0.209 206 A C 0.317 177.874 177.584 -0.045 0.000 1.161 206 A CA 0.718 52.725 52.037 -0.049 0.000 0.782 206 A CB -0.111 18.866 19.000 -0.038 0.000 0.816 206 A HN 0.747 nan 8.150 nan 0.000 0.477 207 D N -1.408 118.967 120.400 -0.042 0.000 2.535 207 D HA 0.058 4.698 4.640 0.001 0.000 0.229 207 D C -0.343 175.935 176.300 -0.036 0.000 1.238 207 D CA -0.008 53.972 54.000 -0.032 0.000 0.824 207 D CB -0.996 39.791 40.800 -0.022 0.000 1.045 207 D HN 0.011 nan 8.370 nan 0.000 0.500 208 T N 2.661 117.181 114.554 -0.057 0.000 2.761 208 T HA 0.209 4.560 4.350 0.001 0.000 0.287 208 T C 0.206 174.871 174.700 -0.059 0.000 0.931 208 T CA -0.006 62.056 62.100 -0.063 0.000 1.164 208 T CB 0.733 69.537 68.868 -0.106 0.000 0.876 208 T HN 0.320 nan 8.240 nan 0.000 0.534 209 D N 1.921 122.306 120.400 -0.025 0.000 2.541 209 D HA 0.117 4.757 4.640 0.001 0.000 0.276 209 D C 1.128 177.450 176.300 0.038 0.000 1.190 209 D CA -0.754 53.245 54.000 -0.001 0.000 1.095 209 D CB 0.021 40.833 40.800 0.020 0.000 1.173 209 D HN 0.243 nan 8.370 nan 0.000 0.604 210 Y N 0.277 120.515 120.300 -0.104 0.000 2.176 210 Y HA -0.030 4.520 4.550 0.001 0.000 0.291 210 Y C 2.468 178.349 175.900 -0.031 0.000 1.122 210 Y CA 1.679 59.714 58.100 -0.109 0.000 1.128 210 Y CB -0.683 37.730 38.460 -0.078 0.000 1.005 210 Y HN 0.308 nan 8.280 nan 0.000 0.509 211 S N 0.663 116.320 115.700 -0.072 0.000 2.359 211 S HA -0.197 4.274 4.470 0.001 0.000 0.224 211 S C 2.179 176.724 174.600 -0.092 0.000 1.035 211 S CA 1.809 59.919 58.200 -0.150 0.000 1.018 211 S CB -0.578 62.582 63.200 -0.067 0.000 0.876 211 S HN 0.456 nan 8.310 nan 0.000 0.448 212 I N 1.780 122.328 120.570 -0.037 0.000 2.179 212 I HA -0.238 3.933 4.170 0.001 0.000 0.242 212 I C 2.738 178.854 176.117 -0.002 0.000 1.088 212 I CA 1.208 62.497 61.300 -0.017 0.000 1.357 212 I CB -0.554 37.440 38.000 -0.010 0.000 1.051 212 I HN 0.271 nan 8.210 nan 0.000 0.409 213 A N 0.181 123.007 122.820 0.010 0.000 1.858 213 A HA -0.286 4.034 4.320 0.001 0.000 0.216 213 A C 2.333 179.958 177.584 0.069 0.000 1.190 213 A CA 2.057 54.126 52.037 0.054 0.000 0.617 213 A CB -0.775 18.277 19.000 0.086 0.000 0.827 213 A HN 0.491 nan 8.150 nan 0.000 0.443 214 E N -0.289 119.906 120.200 -0.008 0.000 2.058 214 E HA -0.177 4.173 4.350 0.001 0.000 0.194 214 E C 2.176 178.797 176.600 0.035 0.000 0.997 214 E CA 1.179 57.567 56.400 -0.020 0.000 0.801 214 E CB -0.260 29.293 29.700 -0.245 0.000 0.746 214 E HN 0.543 nan 8.360 nan 0.000 0.450 215 A N 1.082 123.896 122.820 -0.011 0.000 1.902 215 A HA -0.093 4.227 4.320 0.001 0.000 0.217 215 A C 2.381 179.981 177.584 0.027 0.000 1.181 215 A CA 1.774 53.809 52.037 -0.002 0.000 0.623 215 A CB -0.730 18.258 19.000 -0.021 0.000 0.818 215 A HN 0.414 nan 8.150 nan 0.000 0.443 216 A N -1.265 121.587 122.820 0.053 0.000 1.908 216 A HA -0.074 4.247 4.320 0.001 0.000 0.218 216 A C 2.051 179.700 177.584 0.109 0.000 1.181 216 A CA 1.711 53.790 52.037 0.070 0.000 0.627 216 A CB -0.675 18.375 19.000 0.082 0.000 0.818 216 A HN 0.641 nan 8.150 nan 0.000 0.445 217 F N 1.102 121.052 119.950 -0.001 0.000 2.128 217 F HA -0.092 4.436 4.527 0.001 0.000 0.295 217 F C 1.965 177.750 175.800 -0.025 0.000 1.100 217 F CA 1.870 59.869 58.000 -0.001 0.000 1.260 217 F CB -0.521 38.483 39.000 0.006 0.000 1.009 217 F HN 0.310 nan 8.300 nan 0.000 0.476 218 N N -0.183 118.518 118.700 0.001 0.000 2.309 218 N HA -0.144 4.597 4.740 0.001 0.000 0.182 218 N C 1.426 176.855 175.510 -0.134 0.000 1.018 218 N CA 0.768 53.758 53.050 -0.101 0.000 0.876 218 N CB -0.090 38.387 38.487 -0.016 0.000 0.972 218 N HN 0.303 nan 8.380 nan 0.000 0.434 219 K N 0.011 120.354 120.400 -0.095 0.000 2.418 219 K HA 0.065 4.386 4.320 0.001 0.000 0.195 219 K C 0.793 177.326 176.600 -0.112 0.000 1.035 219 K CA 0.358 56.595 56.287 -0.082 0.000 1.003 219 K CB 0.486 32.960 32.500 -0.043 0.000 0.793 219 K HN 0.219 nan 8.250 nan 0.000 0.494 220 G N 2.034 110.728 108.800 -0.177 0.000 2.149 220 G HA2 -0.269 3.692 3.960 0.001 0.000 0.235 220 G HA3 -0.269 3.692 3.960 0.001 0.000 0.235 220 G C 0.314 175.160 174.900 -0.090 0.000 1.018 220 G CA 0.428 45.412 45.100 -0.194 0.000 0.728 220 G HN 0.425 nan 8.290 nan 0.000 0.508 221 E N -0.906 119.267 120.200 -0.045 0.000 2.190 221 E HA 0.100 4.450 4.350 0.001 0.000 0.191 221 E C 1.407 178.030 176.600 0.037 0.000 0.978 221 E CA 0.969 57.369 56.400 -0.000 0.000 0.839 221 E CB 0.302 30.008 29.700 0.010 0.000 0.787 221 E HN 0.365 nan 8.360 nan 0.000 0.473 222 T N -1.189 113.414 114.554 0.080 0.000 2.943 222 T HA 0.456 4.807 4.350 0.001 0.000 0.284 222 T C 0.630 175.451 174.700 0.201 0.000 1.015 222 T CA -0.073 62.118 62.100 0.152 0.000 1.042 222 T CB 1.625 70.620 68.868 0.212 0.000 1.055 222 T HN 0.047 nan 8.240 nan 0.000 0.500 223 A N 3.651 126.592 122.820 0.202 0.000 2.030 223 A HA 0.458 4.778 4.320 0.001 0.000 0.215 223 A C 0.742 178.549 177.584 0.371 0.000 1.164 223 A CA 0.591 52.764 52.037 0.226 0.000 0.697 223 A CB -0.059 19.024 19.000 0.139 0.000 0.827 223 A HN 0.736 nan 8.150 nan 0.000 0.457 224 M N -1.801 117.987 119.600 0.312 0.000 2.520 224 M HA 0.436 4.916 4.480 0.001 0.000 0.280 224 M C -0.977 175.347 176.300 0.042 0.000 1.232 224 M CA -0.222 55.185 55.300 0.178 0.000 0.892 224 M CB 2.550 35.201 32.600 0.084 0.000 1.728 224 M HN 0.046 nan 8.290 nan 0.000 0.475 225 T N 1.298 115.730 114.554 -0.202 0.000 2.868 225 T HA 0.774 5.124 4.350 0.001 0.000 0.306 225 T C -1.936 172.700 174.700 -0.107 0.000 1.224 225 T CA -0.495 61.528 62.100 -0.129 0.000 1.012 225 T CB 1.435 70.132 68.868 -0.285 0.000 1.221 225 T HN 0.538 nan 8.240 nan 0.000 0.499 226 I N 4.321 124.905 120.570 0.024 0.000 2.362 226 I HA 0.577 4.748 4.170 0.001 0.000 0.289 226 I C 0.077 176.295 176.117 0.168 0.000 0.994 226 I CA -0.505 60.791 61.300 -0.008 0.000 1.158 226 I CB 1.410 39.285 38.000 -0.208 0.000 1.315 226 I HN 0.470 nan 8.210 nan 0.000 0.451 227 N N 3.045 121.797 118.700 0.087 0.000 3.046 227 N HA 0.493 5.234 4.740 0.001 0.000 0.243 227 N C -0.773 174.583 175.510 -0.256 0.000 1.452 227 N CA -0.393 52.704 53.050 0.079 0.000 0.882 227 N CB 2.254 40.799 38.487 0.097 0.000 1.425 227 N HN 0.607 nan 8.380 nan 0.000 0.517 228 G N 0.100 108.334 108.800 -0.943 0.000 2.537 228 G HA2 0.421 4.382 3.960 0.001 0.000 0.297 228 G HA3 0.421 4.382 3.960 0.001 0.000 0.297 228 G C -1.891 172.171 174.900 -1.397 0.000 1.310 228 G CA -0.986 43.257 45.100 -1.428 0.000 1.027 228 G HN 0.372 nan 8.290 nan 0.000 0.505 229 P HA -0.047 nan 4.420 nan 0.000 0.225 229 P C 1.108 177.754 177.300 -1.090 0.000 1.148 229 P CA 1.002 62.978 63.100 -1.873 0.000 0.779 229 P CB 0.023 30.986 31.700 -1.228 0.000 0.780 230 W N -0.916 120.148 121.300 -0.395 0.000 2.678 230 W HA 0.294 4.954 4.660 0.001 0.000 0.256 230 W C 1.543 178.054 176.519 -0.012 0.000 1.280 230 W CA 0.663 57.916 57.345 -0.154 0.000 1.345 230 W CB -1.471 27.950 29.460 -0.064 0.000 1.118 230 W HN -0.158 nan 8.180 nan 0.000 0.629 231 A N -0.341 122.303 122.820 -0.293 0.000 2.275 231 A HA 0.163 4.483 4.320 0.001 0.000 0.212 231 A C 1.297 178.977 177.584 0.160 0.000 1.201 231 A CA 0.148 52.203 52.037 0.029 0.000 0.843 231 A CB -1.000 18.006 19.000 0.010 0.000 0.873 231 A HN 0.348 nan 8.150 nan 0.000 0.492 232 W N 1.290 122.560 121.300 -0.049 0.000 2.381 232 W HA -0.155 4.505 4.660 0.001 0.000 0.301 232 W C 2.687 179.208 176.519 0.003 0.000 1.205 232 W CA 1.151 58.484 57.345 -0.019 0.000 1.285 232 W CB -1.411 28.094 29.460 0.075 0.000 1.133 232 W HN 0.526 nan 8.180 nan 0.000 0.521 233 S N 0.542 116.406 115.700 0.273 0.000 2.374 233 S HA -0.262 4.209 4.470 0.001 0.000 0.227 233 S C 1.655 176.322 174.600 0.111 0.000 1.037 233 S CA 1.613 59.919 58.200 0.177 0.000 1.024 233 S CB -0.994 62.297 63.200 0.150 0.000 0.861 233 S HN 0.299 nan 8.310 nan 0.000 0.456 234 N N 1.795 120.551 118.700 0.093 0.000 2.188 234 N HA 0.064 4.804 4.740 0.001 0.000 0.184 234 N C 1.816 177.325 175.510 -0.001 0.000 1.018 234 N CA 1.578 54.656 53.050 0.047 0.000 0.858 234 N CB -0.378 38.139 38.487 0.050 0.000 0.989 234 N HN 0.537 nan 8.380 nan 0.000 0.426 235 I N 1.250 121.783 120.570 -0.062 0.000 2.353 235 I HA -0.167 4.004 4.170 0.001 0.000 0.248 235 I C 1.502 177.544 176.117 -0.125 0.000 1.119 235 I CA 0.810 61.988 61.300 -0.204 0.000 1.417 235 I CB -0.252 37.371 38.000 -0.629 0.000 1.078 235 I HN -0.094 nan 8.210 nan 0.000 0.421 236 D N 0.936 121.332 120.400 -0.006 0.000 2.149 236 D HA -0.155 4.485 4.640 0.001 0.000 0.198 236 D C 2.196 178.528 176.300 0.053 0.000 0.990 236 D CA 1.796 55.858 54.000 0.104 0.000 0.839 236 D CB -0.466 40.417 40.800 0.138 0.000 0.948 236 D HN 0.320 nan 8.370 nan 0.000 0.460 237 T N 0.428 115.001 114.554 0.032 0.000 2.821 237 T HA -0.130 4.220 4.350 0.001 0.000 0.267 237 T C 2.111 176.812 174.700 0.000 0.000 1.046 237 T CA 1.486 63.598 62.100 0.020 0.000 1.139 237 T CB -0.252 68.629 68.868 0.022 0.000 0.871 237 T HN 0.237 nan 8.240 nan 0.000 0.454 238 S N 1.033 116.721 115.700 -0.019 0.000 2.442 238 S HA -0.094 4.376 4.470 0.001 0.000 0.236 238 S C 0.961 175.538 174.600 -0.038 0.000 1.007 238 S CA 0.995 59.170 58.200 -0.042 0.000 0.965 238 S CB -0.491 62.661 63.200 -0.080 0.000 0.773 238 S HN 0.386 nan 8.310 nan 0.000 0.504 239 K N -0.233 120.160 120.400 -0.012 0.000 3.150 239 K HA -0.079 4.242 4.320 0.001 0.000 0.267 239 K C -1.356 175.235 176.600 -0.015 0.000 1.028 239 K CA 0.694 56.981 56.287 0.001 0.000 0.753 239 K CB -1.987 30.509 32.500 -0.006 0.000 1.288 239 K HN 0.346 nan 8.250 nan 0.000 0.473 240 V N 1.646 121.552 119.914 -0.014 0.000 2.407 240 V HA 0.194 4.315 4.120 0.001 0.000 0.291 240 V C 0.024 176.147 176.094 0.048 0.000 1.018 240 V CA -1.024 61.246 62.300 -0.050 0.000 0.842 240 V CB 1.638 33.348 31.823 -0.187 0.000 0.996 240 V HN 0.404 nan 8.190 nan 0.000 0.426 241 N N 5.287 123.993 118.700 0.010 0.000 2.394 241 N HA -0.016 4.724 4.740 0.001 0.000 0.282 241 N C -0.897 174.616 175.510 0.005 0.000 1.351 241 N CA 0.491 53.537 53.050 -0.006 0.000 0.936 241 N CB -0.204 38.256 38.487 -0.046 0.000 1.274 241 N HN 0.634 nan 8.380 nan 0.000 0.489 242 Y N 0.616 120.818 120.300 -0.164 0.000 2.499 242 Y HA 0.819 5.369 4.550 0.001 0.000 0.347 242 Y C 0.048 175.736 175.900 -0.353 0.000 0.987 242 Y CA -1.562 56.408 58.100 -0.217 0.000 1.044 242 Y CB 1.010 39.454 38.460 -0.026 0.000 1.245 242 Y HN 0.306 nan 8.280 nan 0.000 0.461 243 G N 1.571 109.966 108.800 -0.675 0.000 2.591 243 G HA2 0.578 4.538 3.960 0.001 0.000 0.306 243 G HA3 0.578 4.538 3.960 0.001 0.000 0.306 243 G C -2.016 172.618 174.900 -0.444 0.000 1.334 243 G CA -1.089 43.611 45.100 -0.666 0.000 0.981 243 G HN 0.677 nan 8.290 nan 0.000 0.491 244 V N 0.862 120.638 119.914 -0.229 0.000 2.427 244 V HA 0.779 4.899 4.120 0.001 0.000 0.286 244 V C 0.438 176.574 176.094 0.070 0.000 1.034 244 V CA -0.379 61.901 62.300 -0.033 0.000 0.893 244 V CB 1.366 33.135 31.823 -0.090 0.000 0.982 244 V HN 0.868 nan 8.190 nan 0.000 0.452 245 T N 2.611 117.254 114.554 0.148 0.000 2.812 245 T HA 0.479 4.829 4.350 0.001 0.000 0.294 245 T C -0.695 174.034 174.700 0.048 0.000 1.159 245 T CA -0.358 61.802 62.100 0.100 0.000 1.008 245 T CB 1.952 70.886 68.868 0.111 0.000 1.289 245 T HN 0.553 nan 8.240 nan 0.000 0.514 246 V N 3.376 123.300 119.914 0.017 0.000 2.814 246 V HA 0.246 4.367 4.120 0.001 0.000 0.307 246 V C 0.277 176.355 176.094 -0.027 0.000 1.089 246 V CA 0.281 62.581 62.300 -0.001 0.000 1.212 246 V CB -0.115 31.703 31.823 -0.008 0.000 0.912 246 V HN 0.726 nan 8.190 nan 0.000 0.497 247 L N 8.032 129.244 121.223 -0.019 0.000 2.473 247 L HA 0.301 4.641 4.340 0.001 0.000 0.268 247 L C -1.804 175.040 176.870 -0.043 0.000 1.215 247 L CA -1.318 53.502 54.840 -0.034 0.000 0.823 247 L CB 0.147 42.223 42.059 0.030 0.000 1.099 247 L HN 0.580 nan 8.230 nan 0.000 0.483 248 P HA 0.136 nan 4.420 nan 0.000 0.275 248 P C -0.939 176.454 177.300 0.155 0.000 1.270 248 P CA -0.457 62.548 63.100 -0.159 0.000 0.791 248 P CB 0.411 31.717 31.700 -0.657 0.000 1.089 249 T N -2.829 111.842 114.554 0.195 0.000 2.856 249 T HA 0.620 4.971 4.350 0.001 0.000 0.283 249 T C -1.067 173.821 174.700 0.314 0.000 1.008 249 T CA -0.577 61.657 62.100 0.223 0.000 0.997 249 T CB 0.477 69.387 68.868 0.070 0.000 0.992 249 T HN 0.155 nan 8.240 nan 0.000 0.454 250 F N 2.619 122.572 119.950 0.005 0.000 2.436 250 F HA 0.515 5.043 4.527 0.001 0.000 0.340 250 F C 0.863 176.572 175.800 -0.152 0.000 1.113 250 F CA -1.243 56.655 58.000 -0.170 0.000 1.022 250 F CB 1.238 40.001 39.000 -0.395 0.000 1.128 250 F HN 0.884 nan 8.300 nan 0.000 0.466 251 K N 4.353 124.264 120.400 -0.814 0.000 3.078 251 K HA -0.232 4.089 4.320 0.001 0.000 0.261 251 K C 0.977 177.414 176.600 -0.271 0.000 0.947 251 K CA 0.856 56.789 56.287 -0.591 0.000 0.702 251 K CB -1.631 30.447 32.500 -0.704 0.000 1.318 251 K HN 1.268 nan 8.250 nan 0.000 0.473 252 G N -0.964 107.733 108.800 -0.172 0.000 2.212 252 G HA2 -0.331 3.630 3.960 0.001 0.000 0.266 252 G HA3 -0.331 3.630 3.960 0.001 0.000 0.266 252 G C -0.059 174.805 174.900 -0.060 0.000 0.978 252 G CA 0.608 45.653 45.100 -0.093 0.000 0.632 252 G HN 0.326 nan 8.290 nan 0.000 0.537 253 Q N 0.852 120.617 119.800 -0.059 0.000 2.230 253 Q HA 0.542 4.882 4.340 0.001 0.000 0.248 253 Q C -2.442 173.564 176.000 0.010 0.000 0.915 253 Q CA -2.034 53.752 55.803 -0.027 0.000 0.900 253 Q CB 1.682 30.400 28.738 -0.034 0.000 1.229 253 Q HN 0.317 nan 8.270 nan 0.000 0.439 254 P HA 0.171 nan 4.420 nan 0.000 0.279 254 P C -0.522 176.787 177.300 0.015 0.000 1.252 254 P CA -0.441 62.673 63.100 0.024 0.000 0.811 254 P CB 0.733 32.436 31.700 0.004 0.000 1.035 255 S N 0.217 115.944 115.700 0.045 0.000 2.562 255 S HA 0.391 4.862 4.470 0.001 0.000 0.281 255 S C 0.695 175.272 174.600 -0.040 0.000 1.333 255 S CA -0.077 58.123 58.200 -0.000 0.000 1.052 255 S CB -0.451 62.802 63.200 0.088 0.000 0.884 255 S HN 0.595 nan 8.310 nan 0.000 0.506 256 K N 4.050 124.391 120.400 -0.098 0.000 2.484 256 K HA 0.500 4.821 4.320 0.001 0.000 0.226 256 K C -2.986 173.592 176.600 -0.037 0.000 1.031 256 K CA -2.029 54.226 56.287 -0.054 0.000 1.026 256 K CB 0.232 32.706 32.500 -0.043 0.000 1.412 256 K HN 0.495 nan 8.250 nan 0.000 0.492 257 P HA 0.495 nan 4.420 nan 0.000 0.281 257 P C -0.636 176.785 177.300 0.202 0.000 1.264 257 P CA -0.739 62.358 63.100 -0.004 0.000 0.824 257 P CB 0.587 32.250 31.700 -0.061 0.000 1.092 258 F N -0.305 119.671 119.950 0.043 0.000 2.406 258 F HA 0.188 4.715 4.527 0.001 0.000 0.327 258 F C 0.670 176.549 175.800 0.132 0.000 1.153 258 F CA -0.758 57.317 58.000 0.125 0.000 1.218 258 F CB 0.286 39.420 39.000 0.223 0.000 1.215 258 F HN -0.084 nan 8.300 nan 0.000 0.570 259 V N 1.868 121.968 119.914 0.310 0.000 2.349 259 V HA 0.467 4.587 4.120 0.001 0.000 0.284 259 V C 0.245 176.459 176.094 0.201 0.000 1.014 259 V CA -0.949 61.460 62.300 0.181 0.000 0.826 259 V CB 1.188 33.033 31.823 0.036 0.000 1.009 259 V HN 0.867 nan 8.190 nan 0.000 0.431 260 G N 3.775 112.712 108.800 0.227 0.000 2.327 260 G HA2 0.536 4.497 3.960 0.001 0.000 0.302 260 G HA3 0.536 4.497 3.960 0.001 0.000 0.302 260 G C -0.708 174.273 174.900 0.135 0.000 1.113 260 G CA -0.256 44.974 45.100 0.217 0.000 0.921 260 G HN 0.516 nan 8.290 nan 0.000 0.425 261 V N 4.325 124.331 119.914 0.153 0.000 2.384 261 V HA 0.261 4.382 4.120 0.001 0.000 0.287 261 V C 0.117 176.215 176.094 0.008 0.000 1.020 261 V CA -0.874 61.430 62.300 0.006 0.000 0.850 261 V CB 1.440 33.164 31.823 -0.165 0.000 0.987 261 V HN 0.716 nan 8.190 nan 0.000 0.436 262 L N 5.543 126.756 121.223 -0.018 0.000 2.410 262 L HA 0.471 4.812 4.340 0.001 0.000 0.273 262 L C 0.294 177.159 176.870 -0.009 0.000 1.152 262 L CA 1.301 56.124 54.840 -0.028 0.000 0.855 262 L CB 0.967 43.042 42.059 0.028 0.000 1.129 262 L HN 0.783 nan 8.230 nan 0.000 0.463 263 S N 3.107 118.765 115.700 -0.071 0.000 2.569 263 S HA 0.855 5.325 4.470 0.001 0.000 0.280 263 S C -0.869 173.714 174.600 -0.029 0.000 1.111 263 S CA -0.478 57.682 58.200 -0.066 0.000 0.887 263 S CB 1.797 64.868 63.200 -0.215 0.000 1.095 263 S HN 0.868 nan 8.310 nan 0.000 0.476 264 A N 1.350 124.118 122.820 -0.087 0.000 2.256 264 A HA 0.757 5.078 4.320 0.001 0.000 0.317 264 A C 0.330 177.848 177.584 -0.110 0.000 1.318 264 A CA -0.522 51.249 52.037 -0.442 0.000 0.894 264 A CB 0.055 18.676 19.000 -0.631 0.000 1.165 264 A HN 0.925 nan 8.150 nan 0.000 0.525 265 G N 1.275 110.039 108.800 -0.060 0.000 2.417 265 G HA2 0.589 4.549 3.960 0.001 0.000 0.334 265 G HA3 0.589 4.549 3.960 0.001 0.000 0.334 265 G C -0.638 174.100 174.900 -0.270 0.000 1.150 265 G CA -0.605 44.385 45.100 -0.184 0.000 0.923 265 G HN 0.668 nan 8.290 nan 0.000 0.485 266 I N 1.668 122.102 120.570 -0.227 0.000 2.354 266 I HA 0.149 4.319 4.170 0.001 0.000 0.292 266 I C 0.081 176.117 176.117 -0.136 0.000 0.989 266 I CA -0.985 60.213 61.300 -0.170 0.000 1.188 266 I CB 1.641 39.565 38.000 -0.126 0.000 1.342 266 I HN 0.343 nan 8.210 nan 0.000 0.457 267 N N 4.244 122.886 118.700 -0.097 0.000 2.357 267 N HA -0.014 4.726 4.740 0.001 0.000 0.257 267 N C 0.833 176.293 175.510 -0.083 0.000 1.250 267 N CA 0.352 53.371 53.050 -0.051 0.000 0.862 267 N CB 1.438 39.877 38.487 -0.079 0.000 1.066 267 N HN 0.798 nan 8.380 nan 0.000 0.468 268 A N 3.430 126.199 122.820 -0.085 0.000 2.121 268 A HA 0.037 4.358 4.320 0.001 0.000 0.218 268 A C 1.718 179.250 177.584 -0.087 0.000 1.154 268 A CA 1.524 53.512 52.037 -0.081 0.000 0.679 268 A CB -0.228 18.725 19.000 -0.078 0.000 0.795 268 A HN 0.733 nan 8.150 nan 0.000 0.458 269 A N -1.004 121.748 122.820 -0.112 0.000 2.220 269 A HA 0.586 4.907 4.320 0.001 0.000 0.211 269 A C 1.387 178.911 177.584 -0.100 0.000 1.176 269 A CA 0.793 52.762 52.037 -0.113 0.000 0.834 269 A CB -0.735 18.175 19.000 -0.150 0.000 0.868 269 A HN 0.730 nan 8.150 nan 0.000 0.488 270 S N 1.643 117.284 115.700 -0.098 0.000 2.498 270 S HA 0.418 4.889 4.470 0.001 0.000 0.281 270 S C -0.738 173.828 174.600 -0.057 0.000 1.265 270 S CA -1.099 57.049 58.200 -0.085 0.000 1.071 270 S CB 0.030 63.176 63.200 -0.090 0.000 0.894 270 S HN 0.203 nan 8.310 nan 0.000 0.491 271 P HA -0.000 nan 4.420 nan 0.000 0.236 271 P C -0.261 177.033 177.300 -0.010 0.000 1.177 271 P CA 0.423 63.507 63.100 -0.027 0.000 0.773 271 P CB 0.123 31.808 31.700 -0.025 0.000 0.878 272 N N 0.607 119.299 118.700 -0.012 0.000 2.575 272 N HA 0.101 4.841 4.740 0.001 0.000 0.275 272 N C 0.955 176.471 175.510 0.011 0.000 1.202 272 N CA -0.120 52.936 53.050 0.010 0.000 0.945 272 N CB 0.332 38.825 38.487 0.010 0.000 1.247 272 N HN 0.218 nan 8.380 nan 0.000 0.510 273 K N 0.764 121.169 120.400 0.008 0.000 2.032 273 K HA -0.112 4.209 4.320 0.001 0.000 0.209 273 K C 1.548 178.180 176.600 0.053 0.000 1.048 273 K CA 0.974 57.270 56.287 0.015 0.000 0.927 273 K CB 0.233 32.739 32.500 0.009 0.000 0.712 273 K HN 0.063 nan 8.250 nan 0.000 0.441 274 E N 0.949 121.187 120.200 0.064 0.000 2.085 274 E HA -0.163 4.188 4.350 0.001 0.000 0.194 274 E C 2.021 178.701 176.600 0.135 0.000 0.994 274 E CA 1.135 57.591 56.400 0.093 0.000 0.801 274 E CB -0.141 29.607 29.700 0.081 0.000 0.743 274 E HN 0.297 nan 8.360 nan 0.000 0.453 275 L N -0.050 121.254 121.223 0.135 0.000 2.093 275 L HA -0.113 4.228 4.340 0.001 0.000 0.208 275 L C 2.496 179.439 176.870 0.121 0.000 1.085 275 L CA 0.967 55.928 54.840 0.202 0.000 0.755 275 L CB -0.460 41.718 42.059 0.198 0.000 0.904 275 L HN 0.045 nan 8.230 nan 0.000 0.435 276 A N 0.984 123.838 122.820 0.057 0.000 1.858 276 A HA -0.274 4.046 4.320 0.001 0.000 0.216 276 A C 2.320 180.001 177.584 0.162 0.000 1.190 276 A CA 2.130 54.180 52.037 0.021 0.000 0.617 276 A CB -0.500 18.488 19.000 -0.019 0.000 0.827 276 A HN 0.370 nan 8.150 nan 0.000 0.443 277 K N -0.107 120.411 120.400 0.197 0.000 2.152 277 K HA -0.223 4.097 4.320 0.001 0.000 0.206 277 K C 1.774 178.515 176.600 0.235 0.000 1.048 277 K CA 2.026 58.482 56.287 0.282 0.000 0.933 277 K CB -0.158 32.482 32.500 0.234 0.000 0.721 277 K HN 0.380 nan 8.250 nan 0.000 0.447 278 E N 0.108 120.455 120.200 0.244 0.000 2.028 278 E HA -0.134 4.216 4.350 0.001 0.000 0.191 278 E C 1.653 178.497 176.600 0.405 0.000 0.988 278 E CA 1.477 58.074 56.400 0.328 0.000 0.799 278 E CB -0.445 29.528 29.700 0.455 0.000 0.755 278 E HN 0.429 nan 8.360 nan 0.000 0.447 279 F N 0.285 120.241 119.950 0.010 0.000 2.069 279 F HA -0.185 4.342 4.527 0.001 0.000 0.298 279 F C 1.802 177.647 175.800 0.075 0.000 1.113 279 F CA 1.530 59.381 58.000 -0.249 0.000 1.214 279 F CB -0.036 38.576 39.000 -0.646 0.000 0.978 279 F HN 0.031 nan 8.300 nan 0.000 0.474 280 L N -0.210 121.321 121.223 0.513 0.000 2.131 280 L HA -0.096 4.244 4.340 0.001 0.000 0.206 280 L C 2.356 179.297 176.870 0.119 0.000 1.087 280 L CA 1.121 56.225 54.840 0.441 0.000 0.767 280 L CB -0.690 41.676 42.059 0.511 0.000 0.917 280 L HN 0.124 nan 8.230 nan 0.000 0.441 281 E N 0.296 120.471 120.200 -0.041 0.000 2.072 281 E HA -0.110 4.241 4.350 0.001 0.000 0.190 281 E C 1.156 177.491 176.600 -0.441 0.000 0.982 281 E CA 1.007 57.130 56.400 -0.462 0.000 0.803 281 E CB 0.101 29.510 29.700 -0.485 0.000 0.755 281 E HN 0.550 nan 8.360 nan 0.000 0.453 282 N N -1.299 117.306 118.700 -0.158 0.000 2.184 282 N HA 0.042 4.782 4.740 0.001 0.000 0.206 282 N C 0.569 175.901 175.510 -0.296 0.000 1.151 282 N CA 0.255 53.169 53.050 -0.227 0.000 0.878 282 N CB 0.602 38.965 38.487 -0.206 0.000 1.014 282 N HN 0.168 nan 8.380 nan 0.000 0.512 283 Y N 0.122 120.354 120.300 -0.114 0.000 2.678 283 Y HA 0.208 4.758 4.550 0.001 0.000 0.274 283 Y C 1.932 177.723 175.900 -0.182 0.000 1.114 283 Y CA -0.147 57.850 58.100 -0.171 0.000 1.274 283 Y CB 0.052 38.348 38.460 -0.274 0.000 1.438 283 Y HN -0.123 nan 8.280 nan 0.000 0.493 284 L N -0.015 121.223 121.223 0.026 0.000 2.084 284 L HA 0.133 4.474 4.340 0.001 0.000 0.202 284 L C 0.851 177.773 176.870 0.086 0.000 1.074 284 L CA 1.593 56.492 54.840 0.099 0.000 0.757 284 L CB -0.453 41.823 42.059 0.361 0.000 0.918 284 L HN 0.102 nan 8.230 nan 0.000 0.444 285 L N 1.616 122.905 121.223 0.111 0.000 2.803 285 L HA 0.132 4.472 4.340 0.001 0.000 0.241 285 L C -0.249 176.651 176.870 0.050 0.000 1.404 285 L CA -0.027 54.882 54.840 0.115 0.000 1.211 285 L CB -1.440 40.771 42.059 0.252 0.000 1.585 285 L HN 0.444 nan 8.230 nan 0.000 0.430 286 T N -6.634 107.904 114.554 -0.028 0.000 2.883 286 T HA 0.285 4.636 4.350 0.001 0.000 0.296 286 T C 0.580 175.194 174.700 -0.144 0.000 1.117 286 T CA -0.920 61.139 62.100 -0.069 0.000 1.006 286 T CB 1.975 70.780 68.868 -0.105 0.000 1.191 286 T HN -0.078 nan 8.240 nan 0.000 0.508 287 D N 0.615 120.934 120.400 -0.135 0.000 2.154 287 D HA -0.142 4.498 4.640 0.001 0.000 0.190 287 D C 1.743 177.819 176.300 -0.374 0.000 1.003 287 D CA 1.701 55.561 54.000 -0.234 0.000 0.849 287 D CB -0.096 40.673 40.800 -0.051 0.000 0.942 287 D HN 0.751 nan 8.370 nan 0.000 0.446 288 E N -0.254 119.825 120.200 -0.202 0.000 2.208 288 E HA 0.008 4.359 4.350 0.001 0.000 0.193 288 E C 2.039 178.543 176.600 -0.161 0.000 0.988 288 E CA 1.029 57.333 56.400 -0.160 0.000 0.828 288 E CB -0.522 29.124 29.700 -0.091 0.000 0.763 288 E HN 0.289 nan 8.360 nan 0.000 0.478 289 G N 0.407 109.116 108.800 -0.152 0.000 2.414 289 G HA2 -0.216 3.744 3.960 0.001 0.000 0.215 289 G HA3 -0.216 3.744 3.960 0.001 0.000 0.215 289 G C 1.518 176.341 174.900 -0.128 0.000 1.188 289 G CA 0.769 45.809 45.100 -0.099 0.000 0.783 289 G HN 0.249 nan 8.290 nan 0.000 0.537 290 L N 0.275 121.358 121.223 -0.233 0.000 2.027 290 L HA -0.045 4.295 4.340 0.001 0.000 0.206 290 L C 2.731 179.422 176.870 -0.298 0.000 1.074 290 L CA 1.567 56.256 54.840 -0.251 0.000 0.745 290 L CB -0.572 41.304 42.059 -0.305 0.000 0.898 290 L HN 0.406 nan 8.230 nan 0.000 0.433 291 E N 0.734 120.587 120.200 -0.578 0.000 2.086 291 E HA -0.338 4.013 4.350 0.001 0.000 0.205 291 E C 2.157 178.722 176.600 -0.058 0.000 1.027 291 E CA 1.941 58.193 56.400 -0.246 0.000 0.830 291 E CB -0.098 29.480 29.700 -0.204 0.000 0.751 291 E HN 0.446 nan 8.360 nan 0.000 0.456 292 A N 0.292 123.065 122.820 -0.079 0.000 1.883 292 A HA -0.159 4.161 4.320 0.001 0.000 0.217 292 A C 2.480 180.049 177.584 -0.025 0.000 1.186 292 A CA 1.771 53.786 52.037 -0.036 0.000 0.624 292 A CB -0.755 18.224 19.000 -0.035 0.000 0.822 292 A HN 0.255 nan 8.150 nan 0.000 0.444 293 V N 0.623 120.521 119.914 -0.027 0.000 2.343 293 V HA -0.251 3.869 4.120 0.001 0.000 0.247 293 V C 2.386 178.482 176.094 0.004 0.000 1.051 293 V CA 2.275 64.562 62.300 -0.022 0.000 1.036 293 V CB -1.157 30.651 31.823 -0.024 0.000 0.654 293 V HN 0.705 nan 8.190 nan 0.000 0.451 294 N N 0.156 118.882 118.700 0.042 0.000 2.205 294 N HA -0.187 4.553 4.740 0.001 0.000 0.186 294 N C 1.769 177.321 175.510 0.070 0.000 1.015 294 N CA 1.439 54.544 53.050 0.092 0.000 0.862 294 N CB -0.156 38.451 38.487 0.200 0.000 0.986 294 N HN 0.440 nan 8.380 nan 0.000 0.429 295 K N -0.241 120.188 120.400 0.048 0.000 2.025 295 K HA -0.129 4.192 4.320 0.001 0.000 0.207 295 K C 1.457 178.063 176.600 0.010 0.000 1.049 295 K CA 1.442 57.749 56.287 0.034 0.000 0.933 295 K CB -0.184 32.329 32.500 0.022 0.000 0.714 295 K HN 0.210 nan 8.250 nan 0.000 0.438 296 D N 0.416 120.806 120.400 -0.018 0.000 2.144 296 D HA -0.103 4.537 4.640 0.001 0.000 0.200 296 D C -0.041 176.245 176.300 -0.023 0.000 0.978 296 D CA 1.259 55.230 54.000 -0.048 0.000 0.833 296 D CB 0.330 41.063 40.800 -0.111 0.000 0.961 296 D HN -0.078 nan 8.370 nan 0.000 0.470 297 K N -0.585 119.814 120.400 -0.002 0.000 2.571 297 K HA 0.302 4.623 4.320 0.001 0.000 0.252 297 K C -2.826 173.800 176.600 0.043 0.000 0.956 297 K CA -1.748 54.552 56.287 0.020 0.000 0.822 297 K CB 2.133 34.638 32.500 0.009 0.000 1.286 297 K HN -0.232 nan 8.250 nan 0.000 0.439 298 P HA 0.011 nan 4.420 nan 0.000 0.266 298 P C -0.227 177.112 177.300 0.064 0.000 1.195 298 P CA 0.051 63.201 63.100 0.084 0.000 0.768 298 P CB 0.658 32.423 31.700 0.109 0.000 0.838 299 L N 1.231 122.501 121.223 0.077 0.000 2.857 299 L HA 0.275 4.616 4.340 0.001 0.000 0.249 299 L C 1.606 178.507 176.870 0.052 0.000 1.172 299 L CA 0.171 55.047 54.840 0.060 0.000 0.980 299 L CB -0.326 41.781 42.059 0.080 0.000 1.299 299 L HN 0.661 nan 8.230 nan 0.000 0.535 300 G N 1.296 110.127 108.800 0.053 0.000 2.574 300 G HA2 -0.330 3.630 3.960 0.001 0.000 0.286 300 G HA3 -0.330 3.630 3.960 0.001 0.000 0.286 300 G C 0.246 175.201 174.900 0.092 0.000 1.212 300 G CA -0.056 45.075 45.100 0.051 0.000 0.979 300 G HN 0.514 nan 8.290 nan 0.000 0.557 301 A N -0.246 122.633 122.820 0.098 0.000 2.371 301 A HA 0.704 5.024 4.320 0.001 0.000 0.257 301 A C 0.681 178.325 177.584 0.100 0.000 1.089 301 A CA 0.664 52.770 52.037 0.116 0.000 0.794 301 A CB 0.614 19.708 19.000 0.157 0.000 1.029 301 A HN 2.293 nan 8.150 nan 0.000 0.488 302 V N -1.042 118.921 119.914 0.081 0.000 2.919 302 V HA 0.763 4.883 4.120 0.001 0.000 0.316 302 V C 0.965 177.017 176.094 -0.070 0.000 1.077 302 V CA -0.124 62.204 62.300 0.046 0.000 0.977 302 V CB 1.023 32.916 31.823 0.116 0.000 1.039 302 V HN 1.318 nan 8.190 nan 0.000 0.441 303 A N 2.324 125.058 122.820 -0.144 0.000 2.015 303 A HA 0.124 4.444 4.320 0.001 0.000 0.219 303 A C 1.157 178.405 177.584 -0.560 0.000 1.163 303 A CA 0.951 52.777 52.037 -0.352 0.000 0.646 303 A CB -0.480 18.310 19.000 -0.350 0.000 0.806 303 A HN 0.985 nan 8.150 nan 0.000 0.448 304 L N 0.591 121.615 121.223 -0.332 0.000 2.407 304 L HA 0.200 4.541 4.340 0.001 0.000 0.282 304 L C 1.180 177.846 176.870 -0.340 0.000 1.110 304 L CA 0.234 54.909 54.840 -0.275 0.000 0.863 304 L CB 0.161 42.185 42.059 -0.059 0.000 1.207 304 L HN 0.275 nan 8.230 nan 0.000 0.454 305 K N 1.401 121.512 120.400 -0.483 0.000 2.113 305 K HA -0.201 4.120 4.320 0.001 0.000 0.208 305 K C 1.932 178.488 176.600 -0.074 0.000 1.047 305 K CA 1.841 57.916 56.287 -0.353 0.000 0.928 305 K CB 0.165 32.585 32.500 -0.134 0.000 0.716 305 K HN 0.939 nan 8.250 nan 0.000 0.446 306 S N -0.215 115.469 115.700 -0.026 0.000 2.345 306 S HA -0.202 4.268 4.470 0.001 0.000 0.220 306 S C 2.014 176.669 174.600 0.091 0.000 1.031 306 S CA 1.011 59.237 58.200 0.043 0.000 0.996 306 S CB -0.795 62.437 63.200 0.054 0.000 0.882 306 S HN 0.392 nan 8.310 nan 0.000 0.445 307 Y N 2.585 122.861 120.300 -0.040 0.000 2.314 307 Y HA 0.074 4.625 4.550 0.001 0.000 0.293 307 Y C 2.476 178.370 175.900 -0.009 0.000 1.129 307 Y CA 1.351 59.439 58.100 -0.020 0.000 1.201 307 Y CB -0.566 37.883 38.460 -0.020 0.000 0.999 307 Y HN 0.362 nan 8.280 nan 0.000 0.541 308 E N 0.782 120.953 120.200 -0.048 0.000 2.058 308 E HA -0.232 4.119 4.350 0.001 0.000 0.194 308 E C 1.937 178.507 176.600 -0.050 0.000 0.997 308 E CA 2.131 58.489 56.400 -0.069 0.000 0.801 308 E CB -0.287 29.409 29.700 -0.008 0.000 0.746 308 E HN 0.599 nan 8.360 nan 0.000 0.450 309 E N 0.020 120.218 120.200 -0.003 0.000 2.118 309 E HA -0.219 4.131 4.350 0.001 0.000 0.195 309 E C 2.037 178.615 176.600 -0.038 0.000 0.992 309 E CA 1.208 57.613 56.400 0.010 0.000 0.804 309 E CB -0.104 29.617 29.700 0.035 0.000 0.741 309 E HN 0.394 nan 8.360 nan 0.000 0.458 310 E N 0.321 120.468 120.200 -0.088 0.000 2.107 310 E HA -0.124 4.226 4.350 0.001 0.000 0.191 310 E C 1.980 178.473 176.600 -0.180 0.000 0.982 310 E CA 0.459 56.791 56.400 -0.113 0.000 0.809 310 E CB 0.147 29.795 29.700 -0.087 0.000 0.756 310 E HN 0.253 nan 8.360 nan 0.000 0.459 311 L N 0.137 121.183 121.223 -0.294 0.000 2.313 311 L HA -0.004 4.336 4.340 0.001 0.000 0.214 311 L C 2.461 179.275 176.870 -0.093 0.000 1.119 311 L CA 0.530 55.230 54.840 -0.234 0.000 0.809 311 L CB -0.249 41.623 42.059 -0.310 0.000 0.933 311 L HN 0.133 nan 8.230 nan 0.000 0.449 312 A N 0.295 123.078 122.820 -0.062 0.000 2.131 312 A HA -0.231 4.090 4.320 0.001 0.000 0.220 312 A C 2.187 179.759 177.584 -0.020 0.000 1.158 312 A CA 1.402 53.431 52.037 -0.013 0.000 0.665 312 A CB -0.365 18.641 19.000 0.010 0.000 0.795 312 A HN 0.337 nan 8.150 nan 0.000 0.460 313 K N -0.065 120.314 120.400 -0.035 0.000 2.228 313 K HA -0.166 4.155 4.320 0.001 0.000 0.205 313 K C 0.270 176.846 176.600 -0.039 0.000 1.045 313 K CA 1.044 57.311 56.287 -0.033 0.000 0.931 313 K CB -0.152 32.327 32.500 -0.035 0.000 0.727 313 K HN 0.453 nan 8.250 nan 0.000 0.458 314 D N 0.410 120.786 120.400 -0.039 0.000 2.325 314 D HA 0.030 4.671 4.640 0.001 0.000 0.251 314 D C -1.625 174.639 176.300 -0.059 0.000 1.196 314 D CA -2.376 51.591 54.000 -0.054 0.000 0.866 314 D CB 1.297 42.079 40.800 -0.031 0.000 1.101 314 D HN -0.090 nan 8.370 nan 0.000 0.476 315 P HA -0.184 nan 4.420 nan 0.000 0.216 315 P C 1.102 178.348 177.300 -0.090 0.000 1.150 315 P CA 1.118 64.167 63.100 -0.085 0.000 0.843 315 P CB 0.426 32.056 31.700 -0.116 0.000 0.787 316 R N -0.456 119.934 120.500 -0.184 0.000 2.073 316 R HA -0.023 4.317 4.340 0.001 0.000 0.234 316 R C 2.691 179.040 176.300 0.082 0.000 1.134 316 R CA 1.181 57.131 56.100 -0.251 0.000 0.952 316 R CB -0.941 28.853 30.300 -0.843 0.000 0.850 316 R HN 0.218 nan 8.270 nan 0.000 0.433 317 I N 0.927 121.586 120.570 0.150 0.000 2.226 317 I HA -0.262 3.909 4.170 0.001 0.000 0.245 317 I C 2.623 178.832 176.117 0.154 0.000 1.100 317 I CA 1.230 62.676 61.300 0.244 0.000 1.374 317 I CB -0.436 37.667 38.000 0.172 0.000 1.057 317 I HN 0.231 nan 8.210 nan 0.000 0.413 318 A N 0.659 123.530 122.820 0.085 0.000 1.978 318 A HA -0.196 4.124 4.320 0.001 0.000 0.220 318 A C 2.486 180.115 177.584 0.075 0.000 1.170 318 A CA 1.961 54.039 52.037 0.068 0.000 0.636 318 A CB -0.696 18.323 19.000 0.032 0.000 0.810 318 A HN 0.467 nan 8.150 nan 0.000 0.448 319 A N -1.312 121.555 122.820 0.079 0.000 1.929 319 A HA 0.002 4.322 4.320 0.001 0.000 0.216 319 A C 2.278 179.926 177.584 0.106 0.000 1.176 319 A CA 2.034 54.117 52.037 0.078 0.000 0.628 319 A CB -1.099 17.944 19.000 0.070 0.000 0.816 319 A HN 0.408 nan 8.150 nan 0.000 0.444 320 T N -0.159 114.494 114.554 0.164 0.000 2.684 320 T HA -0.200 4.151 4.350 0.001 0.000 0.267 320 T C 1.947 176.721 174.700 0.124 0.000 1.036 320 T CA 1.979 64.175 62.100 0.159 0.000 1.148 320 T CB -0.297 68.694 68.868 0.205 0.000 0.863 320 T HN 0.405 nan 8.240 nan 0.000 0.436 321 M N 1.583 121.266 119.600 0.139 0.000 2.086 321 M HA -0.040 4.440 4.480 0.001 0.000 0.261 321 M C 2.134 178.486 176.300 0.087 0.000 1.067 321 M CA 1.624 57.016 55.300 0.153 0.000 1.116 321 M CB -0.672 32.037 32.600 0.181 0.000 1.348 321 M HN 0.260 nan 8.290 nan 0.000 0.407 322 E N -0.661 119.572 120.200 0.056 0.000 2.118 322 E HA -0.238 4.113 4.350 0.001 0.000 0.195 322 E C 1.694 178.292 176.600 -0.004 0.000 0.992 322 E CA 1.332 57.741 56.400 0.016 0.000 0.804 322 E CB -0.124 29.586 29.700 0.016 0.000 0.741 322 E HN 0.561 nan 8.360 nan 0.000 0.458 323 N N 0.167 118.874 118.700 0.013 0.000 2.244 323 N HA -0.125 4.615 4.740 0.001 0.000 0.183 323 N C 1.589 177.077 175.510 -0.036 0.000 1.016 323 N CA 1.163 54.212 53.050 -0.002 0.000 0.866 323 N CB -0.175 38.325 38.487 0.022 0.000 0.980 323 N HN 0.226 nan 8.380 nan 0.000 0.430 324 A N 1.053 123.848 122.820 -0.042 0.000 1.897 324 A HA -0.100 4.220 4.320 0.001 0.000 0.215 324 A C 2.139 179.495 177.584 -0.381 0.000 1.181 324 A CA 0.935 52.890 52.037 -0.137 0.000 0.620 324 A CB -0.442 18.530 19.000 -0.045 0.000 0.821 324 A HN 0.282 nan 8.150 nan 0.000 0.443 325 Q N -0.344 119.267 119.800 -0.315 0.000 2.124 325 Q HA -0.161 4.180 4.340 0.001 0.000 0.202 325 Q C 1.689 177.534 176.000 -0.259 0.000 0.977 325 Q CA 1.706 57.281 55.803 -0.381 0.000 0.850 325 Q CB -0.147 28.535 28.738 -0.095 0.000 0.901 325 Q HN 0.620 nan 8.270 nan 0.000 0.429 326 K N -0.211 120.100 120.400 -0.147 0.000 2.400 326 K HA 0.059 4.380 4.320 0.001 0.000 0.194 326 K C 1.018 177.574 176.600 -0.074 0.000 1.033 326 K CA 0.253 56.488 56.287 -0.087 0.000 1.021 326 K CB 0.374 32.845 32.500 -0.048 0.000 0.808 326 K HN 0.126 nan 8.250 nan 0.000 0.505 327 G N 1.049 109.790 108.800 -0.097 0.000 2.504 327 G HA2 0.090 4.051 3.960 0.001 0.000 0.257 327 G HA3 0.090 4.051 3.960 0.001 0.000 0.257 327 G C -0.950 173.960 174.900 0.016 0.000 1.451 327 G CA -0.276 44.811 45.100 -0.023 0.000 1.059 327 G HN 0.090 nan 8.290 nan 0.000 0.550 328 E N -1.184 119.106 120.200 0.149 0.000 2.241 328 E HA 0.383 4.733 4.350 0.001 0.000 0.263 328 E C -0.342 176.384 176.600 0.211 0.000 0.882 328 E CA -0.520 56.023 56.400 0.240 0.000 0.769 328 E CB 1.567 31.555 29.700 0.480 0.000 1.185 328 E HN 0.315 nan 8.360 nan 0.000 0.415 329 I N 3.967 124.599 120.570 0.103 0.000 2.683 329 I HA 0.013 4.183 4.170 0.001 0.000 0.286 329 I C 0.751 176.861 176.117 -0.012 0.000 1.175 329 I CA 0.448 61.785 61.300 0.060 0.000 1.429 329 I CB 0.438 38.496 38.000 0.097 0.000 1.371 329 I HN 0.509 nan 8.210 nan 0.000 0.569 330 M N 9.108 128.621 119.600 -0.145 0.000 2.251 330 M HA 0.211 4.691 4.480 0.001 0.000 0.346 330 M C -2.229 173.898 176.300 -0.288 0.000 1.499 330 M CA -1.367 53.562 55.300 -0.619 0.000 1.128 330 M CB 0.474 32.724 32.600 -0.584 0.000 1.809 330 M HN 0.196 nan 8.290 nan 0.000 0.464 331 P HA -0.011 nan 4.420 nan 0.000 0.265 331 P C -0.563 176.482 177.300 -0.424 0.000 1.193 331 P CA 0.147 62.908 63.100 -0.564 0.000 0.765 331 P CB 0.301 31.447 31.700 -0.924 0.000 0.823 332 N N 3.286 121.841 118.700 -0.242 0.000 2.268 332 N HA 0.022 4.763 4.740 0.001 0.000 0.204 332 N C 0.542 175.983 175.510 -0.114 0.000 1.124 332 N CA -0.054 52.901 53.050 -0.159 0.000 0.838 332 N CB -0.347 38.140 38.487 -0.000 0.000 0.994 332 N HN 0.410 nan 8.380 nan 0.000 0.489 333 I N -2.241 118.177 120.570 -0.253 0.000 2.945 333 I HA 0.273 4.443 4.170 0.001 0.000 0.292 333 I C -1.278 174.722 176.117 -0.195 0.000 1.093 333 I CA -1.785 59.383 61.300 -0.219 0.000 1.336 333 I CB 0.383 38.124 38.000 -0.430 0.000 1.435 333 I HN -0.303 nan 8.210 nan 0.000 0.593 334 P HA -0.079 nan 4.420 nan 0.000 0.222 334 P C 1.109 178.359 177.300 -0.083 0.000 1.153 334 P CA 1.175 64.228 63.100 -0.079 0.000 0.798 334 P CB 0.105 31.785 31.700 -0.034 0.000 0.796 335 Q N -1.232 118.473 119.800 -0.158 0.000 2.508 335 Q HA -0.051 4.290 4.340 0.001 0.000 0.214 335 Q C 2.020 178.063 176.000 0.071 0.000 0.979 335 Q CA 0.879 56.637 55.803 -0.075 0.000 0.911 335 Q CB -0.742 27.860 28.738 -0.226 0.000 0.969 335 Q HN 0.139 nan 8.270 nan 0.000 0.504 336 M N -0.597 118.956 119.600 -0.078 0.000 2.200 336 M HA -0.095 4.385 4.480 0.001 0.000 0.265 336 M C 1.644 177.933 176.300 -0.020 0.000 1.066 336 M CA 1.367 56.613 55.300 -0.090 0.000 1.127 336 M CB -0.205 32.206 32.600 -0.315 0.000 1.379 336 M HN 0.088 nan 8.290 nan 0.000 0.420 337 S N 0.804 116.542 115.700 0.062 0.000 2.372 337 S HA -0.238 4.232 4.470 0.001 0.000 0.227 337 S C 2.110 176.870 174.600 0.268 0.000 1.044 337 S CA 1.597 59.903 58.200 0.178 0.000 1.050 337 S CB -1.206 62.059 63.200 0.108 0.000 0.901 337 S HN 0.669 nan 8.310 nan 0.000 0.447 338 A N 1.817 124.777 122.820 0.232 0.000 1.865 338 A HA -0.090 4.230 4.320 0.001 0.000 0.217 338 A C 1.908 179.709 177.584 0.363 0.000 1.191 338 A CA 1.781 53.984 52.037 0.277 0.000 0.623 338 A CB -1.095 18.039 19.000 0.225 0.000 0.826 338 A HN 0.452 nan 8.150 nan 0.000 0.444 339 F N -0.651 119.375 119.950 0.126 0.000 2.043 339 F HA -0.262 4.265 4.527 0.001 0.000 0.297 339 F C 2.118 177.979 175.800 0.102 0.000 1.118 339 F CA 1.607 59.603 58.000 -0.007 0.000 1.202 339 F CB -1.160 37.718 39.000 -0.204 0.000 0.965 339 F HN 0.466 nan 8.300 nan 0.000 0.482 340 W N -0.934 120.752 121.300 0.644 0.000 2.290 340 W HA -0.371 4.289 4.660 0.001 0.000 0.328 340 W C 2.682 179.377 176.519 0.293 0.000 1.272 340 W CA 1.597 59.196 57.345 0.424 0.000 1.262 340 W CB -1.016 28.580 29.460 0.228 0.000 1.151 340 W HN 0.272 nan 8.180 nan 0.000 0.473 341 Y N 0.419 120.990 120.300 0.452 0.000 2.293 341 Y HA -0.133 4.417 4.550 0.001 0.000 0.291 341 Y C 2.180 178.183 175.900 0.172 0.000 1.137 341 Y CA 1.850 60.099 58.100 0.248 0.000 1.202 341 Y CB -0.653 37.920 38.460 0.188 0.000 0.990 341 Y HN -0.077 nan 8.280 nan 0.000 0.537 342 A N -0.546 122.331 122.820 0.096 0.000 1.873 342 A HA -0.112 4.208 4.320 0.001 0.000 0.215 342 A C 2.246 179.766 177.584 -0.107 0.000 1.186 342 A CA 1.850 53.848 52.037 -0.064 0.000 0.616 342 A CB -1.209 17.784 19.000 -0.010 0.000 0.823 342 A HN 0.318 nan 8.150 nan 0.000 0.442 343 V N 0.182 120.072 119.914 -0.040 0.000 2.358 343 V HA -0.228 3.893 4.120 0.001 0.000 0.246 343 V C 2.616 178.745 176.094 0.058 0.000 1.047 343 V CA 2.253 64.549 62.300 -0.006 0.000 1.035 343 V CB -0.878 30.963 31.823 0.030 0.000 0.658 343 V HN 0.699 nan 8.190 nan 0.000 0.452 344 R N 0.905 121.457 120.500 0.086 0.000 2.112 344 R HA -0.214 4.126 4.340 0.001 0.000 0.242 344 R C 2.237 178.506 176.300 -0.052 0.000 1.137 344 R CA 2.776 58.893 56.100 0.029 0.000 0.944 344 R CB -1.224 29.081 30.300 0.007 0.000 0.857 344 R HN 0.509 nan 8.270 nan 0.000 0.435 345 T N 0.333 114.786 114.554 -0.168 0.000 2.746 345 T HA -0.083 4.267 4.350 0.001 0.000 0.267 345 T C 1.858 176.508 174.700 -0.084 0.000 1.039 345 T CA 1.408 63.410 62.100 -0.164 0.000 1.142 345 T CB -0.588 68.117 68.868 -0.270 0.000 0.866 345 T HN 0.481 nan 8.240 nan 0.000 0.444 346 A N 1.150 123.927 122.820 -0.071 0.000 1.883 346 A HA -0.087 4.233 4.320 0.001 0.000 0.217 346 A C 2.614 180.189 177.584 -0.013 0.000 1.186 346 A CA 1.631 53.645 52.037 -0.039 0.000 0.624 346 A CB -1.145 17.832 19.000 -0.038 0.000 0.822 346 A HN 0.349 nan 8.150 nan 0.000 0.444 347 V N -0.275 119.646 119.914 0.011 0.000 2.261 347 V HA -0.264 3.857 4.120 0.001 0.000 0.246 347 V C 2.414 178.512 176.094 0.006 0.000 1.047 347 V CA 2.147 64.463 62.300 0.026 0.000 1.015 347 V CB -0.740 31.125 31.823 0.070 0.000 0.642 347 V HN 0.521 nan 8.190 nan 0.000 0.446 348 I N 0.732 121.301 120.570 -0.001 0.000 2.208 348 I HA -0.219 3.951 4.170 0.001 0.000 0.245 348 I C 2.230 178.338 176.117 -0.015 0.000 1.097 348 I CA 1.574 62.868 61.300 -0.009 0.000 1.363 348 I CB -0.659 37.333 38.000 -0.012 0.000 1.051 348 I HN 0.315 nan 8.210 nan 0.000 0.413 349 N N 0.543 119.231 118.700 -0.020 0.000 2.142 349 N HA -0.091 4.650 4.740 0.001 0.000 0.186 349 N C 1.891 177.390 175.510 -0.018 0.000 1.023 349 N CA 1.552 54.591 53.050 -0.020 0.000 0.852 349 N CB -0.496 37.977 38.487 -0.024 0.000 0.998 349 N HN 0.399 nan 8.380 nan 0.000 0.424 350 A N 0.553 123.363 122.820 -0.017 0.000 2.015 350 A HA 0.151 4.472 4.320 0.001 0.000 0.219 350 A C 2.277 179.850 177.584 -0.019 0.000 1.163 350 A CA 1.536 53.563 52.037 -0.017 0.000 0.646 350 A CB -0.596 18.394 19.000 -0.015 0.000 0.806 350 A HN 0.295 nan 8.150 nan 0.000 0.448 351 A N 0.443 123.252 122.820 -0.018 0.000 1.898 351 A HA -0.074 4.247 4.320 0.001 0.000 0.216 351 A C 2.395 179.964 177.584 -0.025 0.000 1.181 351 A CA 2.108 54.130 52.037 -0.024 0.000 0.620 351 A CB -0.833 18.153 19.000 -0.022 0.000 0.819 351 A HN 0.841 nan 8.150 nan 0.000 0.442 352 S N -1.704 113.983 115.700 -0.021 0.000 2.522 352 S HA 0.345 4.816 4.470 0.001 0.000 0.227 352 S C 1.442 176.030 174.600 -0.020 0.000 0.986 352 S CA 0.913 59.101 58.200 -0.020 0.000 0.929 352 S CB -0.355 62.835 63.200 -0.016 0.000 0.769 352 S HN 1.901 nan 8.310 nan 0.000 0.529 353 G N 1.838 110.627 108.800 -0.020 0.000 2.160 353 G HA2 -0.336 3.624 3.960 0.001 0.000 0.251 353 G HA3 -0.336 3.624 3.960 0.001 0.000 0.251 353 G C 0.669 175.560 174.900 -0.015 0.000 1.008 353 G CA 0.441 45.530 45.100 -0.018 0.000 0.724 353 G HN 0.532 nan 8.290 nan 0.000 0.514 354 R N -0.640 119.852 120.500 -0.014 0.000 2.115 354 R HA 0.116 4.457 4.340 0.001 0.000 0.226 354 R C 1.235 177.528 176.300 -0.011 0.000 1.100 354 R CA 1.622 57.715 56.100 -0.011 0.000 0.980 354 R CB 0.039 30.332 30.300 -0.011 0.000 0.875 354 R HN 0.633 nan 8.270 nan 0.000 0.445 355 Q N -1.093 118.699 119.800 -0.013 0.000 2.528 355 Q HA 0.216 4.556 4.340 0.001 0.000 0.289 355 Q C -0.875 175.117 176.000 -0.013 0.000 1.091 355 Q CA -0.765 55.031 55.803 -0.012 0.000 0.797 355 Q CB 2.209 30.939 28.738 -0.013 0.000 1.466 355 Q HN 0.114 nan 8.270 nan 0.000 0.436 356 T N -2.696 111.851 114.554 -0.012 0.000 2.874 356 T HA 0.227 4.578 4.350 0.001 0.000 0.281 356 T C 1.253 175.945 174.700 -0.013 0.000 0.994 356 T CA -0.619 61.474 62.100 -0.012 0.000 1.015 356 T CB 0.660 69.523 68.868 -0.009 0.000 1.028 356 T HN 0.307 nan 8.240 nan 0.000 0.523 357 V N 1.626 121.532 119.914 -0.013 0.000 2.252 357 V HA -0.185 3.935 4.120 0.001 0.000 0.249 357 V C 2.609 178.693 176.094 -0.016 0.000 1.056 357 V CA 2.298 64.589 62.300 -0.015 0.000 1.022 357 V CB -0.841 30.975 31.823 -0.012 0.000 0.641 357 V HN 0.899 nan 8.190 nan 0.000 0.445 358 D N 0.442 120.834 120.400 -0.013 0.000 2.116 358 D HA -0.184 4.456 4.640 0.001 0.000 0.193 358 D C 2.223 178.514 176.300 -0.014 0.000 0.998 358 D CA 1.891 55.883 54.000 -0.014 0.000 0.836 358 D CB -0.331 40.463 40.800 -0.009 0.000 0.951 358 D HN 0.483 nan 8.370 nan 0.000 0.449 359 A N 1.323 124.135 122.820 -0.012 0.000 1.855 359 A HA -0.012 4.309 4.320 0.001 0.000 0.215 359 A C 2.375 179.949 177.584 -0.015 0.000 1.191 359 A CA 2.351 54.381 52.037 -0.012 0.000 0.613 359 A CB -0.807 18.187 19.000 -0.009 0.000 0.829 359 A HN 0.248 nan 8.150 nan 0.000 0.442 360 A N -0.598 122.211 122.820 -0.018 0.000 1.933 360 A HA 0.015 4.335 4.320 0.001 0.000 0.218 360 A C 2.126 179.692 177.584 -0.029 0.000 1.175 360 A CA 1.417 53.440 52.037 -0.023 0.000 0.628 360 A CB -0.526 18.460 19.000 -0.022 0.000 0.814 360 A HN 0.465 nan 8.150 nan 0.000 0.444 361 L N -1.156 120.049 121.223 -0.029 0.000 2.313 361 L HA -0.085 4.256 4.340 0.001 0.000 0.214 361 L C 2.942 179.788 176.870 -0.039 0.000 1.119 361 L CA 0.704 55.522 54.840 -0.037 0.000 0.809 361 L CB -0.344 41.694 42.059 -0.034 0.000 0.933 361 L HN 0.453 nan 8.230 nan 0.000 0.449 362 A N -0.017 122.786 122.820 -0.028 0.000 1.929 362 A HA -0.053 4.268 4.320 0.001 0.000 0.216 362 A C 2.527 180.098 177.584 -0.021 0.000 1.176 362 A CA 1.331 53.355 52.037 -0.022 0.000 0.628 362 A CB -0.471 18.521 19.000 -0.014 0.000 0.816 362 A HN 0.351 nan 8.150 nan 0.000 0.444 363 A N 0.112 122.920 122.820 -0.021 0.000 1.877 363 A HA 0.138 4.458 4.320 0.001 0.000 0.216 363 A C 2.497 180.068 177.584 -0.022 0.000 1.186 363 A CA 2.148 54.175 52.037 -0.015 0.000 0.620 363 A CB -1.029 17.962 19.000 -0.015 0.000 0.822 363 A HN 1.031 nan 8.150 nan 0.000 0.443 364 A N -1.148 121.645 122.820 -0.045 0.000 1.930 364 A HA -0.188 4.132 4.320 0.001 0.000 0.217 364 A C 2.183 179.720 177.584 -0.078 0.000 1.175 364 A CA 1.712 53.708 52.037 -0.068 0.000 0.627 364 A CB -0.524 18.412 19.000 -0.106 0.000 0.815 364 A HN 0.656 nan 8.150 nan 0.000 0.443 365 Q N -0.385 119.369 119.800 -0.077 0.000 2.079 365 Q HA -0.164 4.177 4.340 0.001 0.000 0.200 365 Q C 2.211 178.199 176.000 -0.021 0.000 0.974 365 Q CA 2.218 57.979 55.803 -0.070 0.000 0.840 365 Q CB -0.226 28.479 28.738 -0.055 0.000 0.898 365 Q HN 0.818 nan 8.270 nan 0.000 0.430 366 T N -1.447 113.104 114.554 -0.005 0.000 2.904 366 T HA -0.039 4.312 4.350 0.001 0.000 0.267 366 T C 1.545 176.264 174.700 0.031 0.000 1.059 366 T CA 1.014 63.124 62.100 0.016 0.000 1.137 366 T CB -0.184 68.693 68.868 0.015 0.000 0.879 366 T HN 0.173 nan 8.240 nan 0.000 0.467 367 N N 2.127 120.843 118.700 0.027 0.000 2.106 367 N HA 0.051 4.792 4.740 0.001 0.000 0.188 367 N C 2.370 177.931 175.510 0.084 0.000 1.029 367 N CA 1.590 54.674 53.050 0.058 0.000 0.848 367 N CB -0.808 37.712 38.487 0.054 0.000 1.007 367 N HN 0.586 nan 8.380 nan 0.000 0.423 368 A N 1.092 123.948 122.820 0.060 0.000 1.948 368 A HA -0.120 4.200 4.320 0.001 0.000 0.220 368 A C 2.342 179.996 177.584 0.117 0.000 1.177 368 A CA 2.182 54.275 52.037 0.093 0.000 0.636 368 A CB -0.786 18.228 19.000 0.023 0.000 0.815 368 A HN 0.362 nan 8.150 nan 0.000 0.449 369 A N -0.578 122.296 122.820 0.089 0.000 1.930 369 A HA 0.248 4.569 4.320 0.001 0.000 0.217 369 A C 2.451 180.084 177.584 0.081 0.000 1.175 369 A CA 1.914 54.005 52.037 0.091 0.000 0.627 369 A CB -0.843 18.200 19.000 0.072 0.000 0.815 369 A HN 0.967 nan 8.150 nan 0.000 0.443 370 A N -0.612 122.253 122.820 0.076 0.000 1.832 370 A HA 0.005 4.325 4.320 0.001 0.000 0.214 370 A C 1.923 179.551 177.584 0.073 0.000 1.204 370 A CA 1.864 53.942 52.037 0.069 0.000 0.606 370 A CB -0.503 18.537 19.000 0.066 0.000 0.849 370 A HN 0.372 nan 8.150 nan 0.000 0.445 371 M N 0.332 119.985 119.600 0.089 0.000 2.539 371 M HA 0.066 4.546 4.480 0.001 0.000 0.261 371 M C 2.066 178.411 176.300 0.076 0.000 1.069 371 M CA 0.617 55.963 55.300 0.077 0.000 1.081 371 M CB -1.720 30.939 32.600 0.098 0.000 1.412 371 M HN 0.498 nan 8.290 nan 0.000 0.482 372 A N 0.106 122.980 122.820 0.091 0.000 1.898 372 A HA -0.066 4.254 4.320 0.001 0.000 0.214 372 A C 2.305 179.925 177.584 0.061 0.000 1.183 372 A CA 1.871 53.961 52.037 0.088 0.000 0.622 372 A CB -0.896 18.176 19.000 0.119 0.000 0.824 372 A HN 0.529 nan 8.150 nan 0.000 0.444 373 T N -1.287 113.302 114.554 0.058 0.000 2.978 373 T HA 0.106 4.456 4.350 0.001 0.000 0.262 373 T C 1.629 176.357 174.700 0.048 0.000 1.063 373 T CA 1.025 63.154 62.100 0.048 0.000 1.140 373 T CB -0.372 68.524 68.868 0.047 0.000 0.886 373 T HN 0.234 nan 8.240 nan 0.000 0.470 374 L N 0.565 121.817 121.223 0.048 0.000 2.478 374 L HA 0.180 4.521 4.340 0.001 0.000 0.223 374 L C 2.623 179.514 176.870 0.035 0.000 1.140 374 L CA 0.849 55.715 54.840 0.045 0.000 0.842 374 L CB -0.457 41.626 42.059 0.040 0.000 0.953 374 L HN 0.274 nan 8.230 nan 0.000 0.452 375 E N -0.245 119.974 120.200 0.032 0.000 2.371 375 E HA -0.110 4.240 4.350 0.001 0.000 0.194 375 E C 1.828 178.448 176.600 0.033 0.000 1.012 375 E CA 0.133 56.548 56.400 0.025 0.000 0.860 375 E CB 0.305 30.018 29.700 0.022 0.000 0.811 375 E HN 0.144 nan 8.360 nan 0.000 0.502 376 K N 0.670 121.094 120.400 0.039 0.000 2.262 376 K HA 0.033 4.354 4.320 0.001 0.000 0.200 376 K C 1.793 178.426 176.600 0.055 0.000 1.049 376 K CA 0.458 56.770 56.287 0.042 0.000 0.979 376 K CB 0.240 32.762 32.500 0.036 0.000 0.773 376 K HN 0.174 nan 8.250 nan 0.000 0.474 377 L N -0.216 121.046 121.223 0.064 0.000 2.354 377 L HA 0.073 4.414 4.340 0.001 0.000 0.212 377 L C 1.985 178.931 176.870 0.126 0.000 1.091 377 L CA 0.055 54.950 54.840 0.091 0.000 0.828 377 L CB -0.286 41.829 42.059 0.093 0.000 0.973 377 L HN -0.031 nan 8.230 nan 0.000 0.461 378 M N 0.266 119.918 119.600 0.086 0.000 2.632 378 M HA -0.134 4.346 4.480 0.001 0.000 0.256 378 M C 1.882 178.228 176.300 0.077 0.000 1.080 378 M CA 1.372 56.713 55.300 0.067 0.000 1.084 378 M CB -0.727 31.883 32.600 0.017 0.000 1.439 378 M HN 0.245 nan 8.290 nan 0.000 0.509 379 K N -0.567 119.884 120.400 0.084 0.000 2.350 379 K HA 0.182 4.503 4.320 0.001 0.000 0.196 379 K C 1.902 178.566 176.600 0.107 0.000 1.084 379 K CA 0.601 56.936 56.287 0.080 0.000 0.967 379 K CB 0.407 32.943 32.500 0.060 0.000 0.950 379 K HN 0.133 nan 8.250 nan 0.000 0.512 380 A N 0.906 123.792 122.820 0.111 0.000 1.873 380 A HA -0.148 4.173 4.320 0.001 0.000 0.215 380 A C 1.862 179.516 177.584 0.116 0.000 1.186 380 A CA 1.110 53.205 52.037 0.097 0.000 0.616 380 A CB -0.713 18.326 19.000 0.066 0.000 0.823 380 A HN 0.340 nan 8.150 nan 0.000 0.442 381 F N 0.616 120.581 119.950 0.026 0.000 2.102 381 F HA -0.139 4.389 4.527 0.001 0.000 0.298 381 F C 2.381 178.189 175.800 0.012 0.000 1.105 381 F CA 1.986 59.998 58.000 0.019 0.000 1.239 381 F CB -0.307 38.699 39.000 0.010 0.000 0.991 381 F HN 0.346 nan 8.300 nan 0.000 0.474 382 E N -0.892 119.462 120.200 0.256 0.000 2.118 382 E HA -0.233 4.117 4.350 0.001 0.000 0.195 382 E C 2.357 178.993 176.600 0.060 0.000 0.992 382 E CA 1.437 57.911 56.400 0.124 0.000 0.804 382 E CB -0.232 29.507 29.700 0.064 0.000 0.741 382 E HN 0.392 nan 8.360 nan 0.000 0.458 383 S N 0.132 115.887 115.700 0.091 0.000 2.436 383 S HA -0.028 4.443 4.470 0.001 0.000 0.228 383 S C 1.990 176.673 174.600 0.139 0.000 1.014 383 S CA 0.231 58.490 58.200 0.098 0.000 0.950 383 S CB -0.098 63.276 63.200 0.291 0.000 0.784 383 S HN 0.179 nan 8.310 nan 0.000 0.504 384 L N 0.691 121.993 121.223 0.131 0.000 2.201 384 L HA 0.018 4.359 4.340 0.001 0.000 0.212 384 L C 2.788 179.692 176.870 0.056 0.000 1.105 384 L CA 0.846 55.747 54.840 0.102 0.000 0.775 384 L CB -0.280 41.776 42.059 -0.006 0.000 0.913 384 L HN 0.193 nan 8.230 nan 0.000 0.440 385 K N 0.098 120.519 120.400 0.036 0.000 2.001 385 K HA -0.099 4.221 4.320 0.001 0.000 0.208 385 K C 2.322 178.859 176.600 -0.104 0.000 1.048 385 K CA 1.806 58.092 56.287 -0.002 0.000 0.932 385 K CB -0.580 31.931 32.500 0.019 0.000 0.715 385 K HN 0.384 nan 8.250 nan 0.000 0.437 386 S N -0.148 115.394 115.700 -0.263 0.000 2.515 386 S HA -0.037 4.433 4.470 0.001 0.000 0.231 386 S C 0.688 174.875 174.600 -0.689 0.000 0.987 386 S CA 0.378 58.264 58.200 -0.523 0.000 0.936 386 S CB -0.279 62.483 63.200 -0.729 0.000 0.766 386 S HN 0.098 nan 8.310 nan 0.000 0.528 387 F N 1.704 121.654 119.950 0.001 0.000 2.627 387 F HA 0.629 5.156 4.527 0.001 0.000 0.329 387 F C 0.340 176.135 175.800 -0.009 0.000 1.378 387 F CA -0.716 57.279 58.000 -0.007 0.000 1.134 387 F CB 0.089 39.081 39.000 -0.012 0.000 1.229 387 F HN 0.152 nan 8.300 nan 0.000 0.537 388 Q N 0.000 119.857 119.800 0.095 0.000 2.315 388 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 388 Q CA 0.000 55.840 55.803 0.061 0.000 1.022 388 Q CB 0.000 28.767 28.738 0.048 0.000 1.108 388 Q HN 0.000 nan 8.270 nan 0.000 0.481