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 1maq_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSWWSHVEMG PPDPILGVTE AFKRDTNSKK MNLGVGAYRD DNGKPYVLNC DATA SEQUENCE VRKAEAMIAA KKXMDKEYLP IAGLADFTRA SAELALGENS EAFKSGRYVT DATA SEQUENCE VQGISGTGSL RVGANFLQRF FKFSXXRDXX VYLPKPSWGN HTPIFRDAGL DATA SEQUENCE XQLQAYRYYD PKTCSLDFTG AMEDISKIPE KSIILLHACA HNPTGVDPRQ DATA SEQUENCE EQWKELASVV KKRNLLAYFD MAYQGFASGD INRDAWALRH FIEQGIDVVL DATA SEQUENCE SQSYAKNMGL YGERAGAFTV ICRDAEEAKR VESQLKILIR PMYSNPPMNG DATA SEQUENCE ARIASLILNT PELRKEWLVE VKGMADRIIS MRTQLVSNLK KEGSSHNWQH DATA SEQUENCE ITDQIGMFCF TGLKPEQVER LTKEFSIYMT KDGRISVAGV ASSNVGYLAH DATA SEQUENCE AIHQXVTK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.478 174.600 -0.204 0.000 1.055 3 S CA 0.000 58.136 58.200 -0.107 0.000 1.107 3 S CB 0.000 63.142 63.200 -0.097 0.000 0.593 4 S N 0.975 116.554 115.700 -0.202 0.000 2.623 4 S HA 0.483 4.954 4.470 0.001 0.000 0.278 4 S C 0.877 175.234 174.600 -0.405 0.000 1.148 4 S CA -0.792 57.189 58.200 -0.366 0.000 1.028 4 S CB 0.199 63.273 63.200 -0.211 0.000 1.145 4 S HN 0.761 nan 8.310 nan 0.000 0.523 5 W N -0.226 120.824 121.300 -0.417 0.000 2.388 5 W HA 0.057 4.717 4.660 0.001 0.000 0.294 5 W C 0.899 176.933 176.519 -0.809 0.000 1.212 5 W CA 0.002 56.844 57.345 -0.838 0.000 1.271 5 W CB -0.211 28.287 29.460 -1.603 0.000 1.126 5 W HN 0.673 nan 8.180 nan 0.000 0.535 6 W N 0.312 121.752 121.300 0.233 0.000 2.862 6 W HA 0.227 4.887 4.660 0.000 0.000 0.426 6 W C 1.958 178.447 176.519 -0.050 0.000 0.950 6 W CA 0.163 57.505 57.345 -0.004 0.000 2.150 6 W CB -0.730 28.725 29.460 -0.009 0.000 1.161 6 W HN -0.226 nan 8.180 nan 0.000 0.696 7 S N -0.252 115.551 115.700 0.172 0.000 2.419 7 S HA -0.285 4.185 4.470 0.001 0.000 0.233 7 S C 1.428 176.119 174.600 0.151 0.000 1.016 7 S CA 1.738 60.021 58.200 0.137 0.000 0.974 7 S CB -0.817 62.436 63.200 0.089 0.000 0.786 7 S HN 0.660 nan 8.310 nan 0.000 0.492 8 H N -0.045 119.095 119.070 0.117 0.000 2.544 8 H HA 0.477 5.033 4.556 0.001 0.000 0.269 8 H C 0.292 175.693 175.328 0.121 0.000 0.970 8 H CA -0.013 56.096 56.048 0.102 0.000 1.219 8 H CB -0.471 29.345 29.762 0.090 0.000 1.421 8 H HN 0.195 nan 8.280 nan 0.000 0.555 9 V N 2.643 122.416 119.914 -0.235 0.000 2.529 9 V HA -0.018 4.102 4.120 0.001 0.000 0.292 9 V C 0.312 176.399 176.094 -0.012 0.000 1.028 9 V CA 0.136 62.365 62.300 -0.118 0.000 1.074 9 V CB 0.708 32.464 31.823 -0.112 0.000 0.958 9 V HN 0.488 nan 8.190 nan 0.000 0.481 10 E N 3.172 123.378 120.200 0.011 0.000 2.250 10 E HA 0.411 4.762 4.350 0.001 0.000 0.269 10 E C -0.253 176.350 176.600 0.004 0.000 1.018 10 E CA -1.108 55.303 56.400 0.018 0.000 0.873 10 E CB 1.191 30.910 29.700 0.031 0.000 1.134 10 E HN 0.599 nan 8.360 nan 0.000 0.403 11 M N 2.254 121.859 119.600 0.008 0.000 2.435 11 M HA 0.149 4.629 4.480 0.001 0.000 0.338 11 M C -0.024 176.276 176.300 0.001 0.000 1.628 11 M CA 0.204 55.505 55.300 0.002 0.000 1.215 11 M CB -0.076 32.528 32.600 0.007 0.000 1.905 11 M HN 0.516 nan 8.290 nan 0.000 0.457 12 G N 5.804 114.600 108.800 -0.007 0.000 2.562 12 G HA2 0.621 4.582 3.960 0.001 0.000 0.275 12 G HA3 0.621 4.582 3.960 0.001 0.000 0.275 12 G C -2.597 172.300 174.900 -0.005 0.000 1.196 12 G CA -1.047 44.049 45.100 -0.007 0.000 0.908 12 G HN 0.628 nan 8.290 nan 0.000 0.524 13 P HA 0.440 nan 4.420 nan 0.000 0.283 13 P C -2.488 174.810 177.300 -0.002 0.000 1.271 13 P CA -1.411 61.689 63.100 -0.000 0.000 0.841 13 P CB 0.599 32.300 31.700 0.001 0.000 1.122 14 P HA 0.248 nan 4.420 nan 0.000 0.274 14 P C -0.607 176.695 177.300 0.003 0.000 1.231 14 P CA -0.124 62.980 63.100 0.008 0.000 0.790 14 P CB 0.163 31.876 31.700 0.022 0.000 0.951 15 D N 1.789 122.188 120.400 -0.001 0.000 2.455 15 D HA 0.008 4.648 4.640 0.001 0.000 0.241 15 D C -1.253 175.049 176.300 0.003 0.000 1.138 15 D CA -1.067 52.926 54.000 -0.012 0.000 0.877 15 D CB 0.533 41.322 40.800 -0.018 0.000 1.187 15 D HN 0.178 nan 8.370 nan 0.000 0.451 16 P HA -0.067 nan 4.420 nan 0.000 0.222 16 P C 0.635 177.953 177.300 0.030 0.000 1.147 16 P CA 1.136 64.240 63.100 0.006 0.000 0.790 16 P CB 0.232 31.922 31.700 -0.017 0.000 0.780 17 I N -2.504 118.083 120.570 0.029 0.000 3.196 17 I HA -0.016 4.154 4.170 0.001 0.000 0.248 17 I C 1.846 178.011 176.117 0.080 0.000 1.105 17 I CA 0.120 61.464 61.300 0.072 0.000 1.482 17 I CB -0.740 37.326 38.000 0.111 0.000 1.400 17 I HN -0.250 nan 8.210 nan 0.000 0.464 18 L N 1.506 122.770 121.223 0.068 0.000 2.127 18 L HA -0.096 4.244 4.340 0.001 0.000 0.211 18 L C 2.462 179.364 176.870 0.053 0.000 1.089 18 L CA 1.942 56.820 54.840 0.062 0.000 0.757 18 L CB -1.471 40.619 42.059 0.052 0.000 0.899 18 L HN 0.301 nan 8.230 nan 0.000 0.434 19 G N -1.601 107.228 108.800 0.048 0.000 2.498 19 G HA2 -0.115 3.846 3.960 0.001 0.000 0.219 19 G HA3 -0.115 3.846 3.960 0.001 0.000 0.219 19 G C 1.591 176.539 174.900 0.080 0.000 1.119 19 G CA 0.825 45.956 45.100 0.053 0.000 0.766 19 G HN 0.302 nan 8.290 nan 0.000 0.552 20 V N 0.711 120.683 119.914 0.097 0.000 2.358 20 V HA -0.149 3.971 4.120 0.001 0.000 0.246 20 V C 3.065 179.224 176.094 0.108 0.000 1.047 20 V CA 2.236 64.623 62.300 0.145 0.000 1.035 20 V CB -0.788 31.129 31.823 0.156 0.000 0.658 20 V HN 0.347 nan 8.190 nan 0.000 0.452 21 T N -0.271 114.321 114.554 0.063 0.000 2.821 21 T HA -0.172 4.179 4.350 0.001 0.000 0.267 21 T C 1.788 176.541 174.700 0.089 0.000 1.046 21 T CA 1.529 63.660 62.100 0.053 0.000 1.139 21 T CB -0.196 68.684 68.868 0.020 0.000 0.871 21 T HN 0.616 nan 8.240 nan 0.000 0.454 22 E N 1.166 121.402 120.200 0.060 0.000 2.051 22 E HA -0.072 4.278 4.350 0.001 0.000 0.192 22 E C 2.570 179.185 176.600 0.025 0.000 0.991 22 E CA 1.063 57.488 56.400 0.042 0.000 0.799 22 E CB -0.209 29.512 29.700 0.035 0.000 0.748 22 E HN 0.474 nan 8.360 nan 0.000 0.449 23 A N 1.154 124.000 122.820 0.043 0.000 1.898 23 A HA -0.172 4.149 4.320 0.001 0.000 0.216 23 A C 2.002 179.488 177.584 -0.164 0.000 1.181 23 A CA 1.076 53.137 52.037 0.040 0.000 0.620 23 A CB -0.756 18.363 19.000 0.198 0.000 0.819 23 A HN 0.381 nan 8.150 nan 0.000 0.442 24 F N 0.745 120.369 119.950 -0.544 0.000 2.216 24 F HA -0.134 4.393 4.527 0.001 0.000 0.300 24 F C 1.949 177.506 175.800 -0.405 0.000 1.085 24 F CA 2.020 59.474 58.000 -0.910 0.000 1.326 24 F CB -0.141 38.415 39.000 -0.740 0.000 1.027 24 F HN 0.115 nan 8.300 nan 0.000 0.497 25 K N 0.100 120.366 120.400 -0.224 0.000 2.147 25 K HA -0.123 4.198 4.320 0.001 0.000 0.205 25 K C 2.137 178.580 176.600 -0.261 0.000 1.049 25 K CA 1.446 57.589 56.287 -0.240 0.000 0.936 25 K CB -0.121 32.356 32.500 -0.039 0.000 0.722 25 K HN 0.296 nan 8.250 nan 0.000 0.446 26 R N 0.654 121.037 120.500 -0.195 0.000 2.193 26 R HA -0.010 4.330 4.340 0.001 0.000 0.213 26 R C 0.441 176.661 176.300 -0.133 0.000 1.055 26 R CA 0.198 56.222 56.100 -0.127 0.000 0.995 26 R CB -0.041 30.224 30.300 -0.059 0.000 0.893 26 R HN 0.177 nan 8.270 nan 0.000 0.459 27 D N 0.739 121.025 120.400 -0.190 0.000 2.455 27 D HA -0.058 4.582 4.640 0.001 0.000 0.241 27 D C 0.935 177.152 176.300 -0.139 0.000 1.138 27 D CA 0.555 54.488 54.000 -0.111 0.000 0.877 27 D CB 1.433 42.198 40.800 -0.058 0.000 1.187 27 D HN 0.144 nan 8.370 nan 0.000 0.451 28 T N 0.575 115.089 114.554 -0.067 0.000 3.044 28 T HA -0.019 4.332 4.350 0.001 0.000 0.250 28 T C 0.908 175.578 174.700 -0.049 0.000 1.081 28 T CA -0.532 61.529 62.100 -0.066 0.000 1.040 28 T CB -0.002 68.841 68.868 -0.042 0.000 0.962 28 T HN 0.214 nan 8.240 nan 0.000 0.506 29 N N 2.855 121.542 118.700 -0.022 0.000 2.440 29 N HA 0.023 4.764 4.740 0.001 0.000 0.265 29 N C 1.426 176.925 175.510 -0.019 0.000 1.239 29 N CA 0.582 53.635 53.050 0.004 0.000 0.909 29 N CB 1.265 39.791 38.487 0.064 0.000 1.066 29 N HN 0.458 nan 8.380 nan 0.000 0.474 30 S N 3.737 119.420 115.700 -0.028 0.000 2.419 30 S HA -0.121 4.350 4.470 0.001 0.000 0.233 30 S C 1.011 175.579 174.600 -0.053 0.000 1.016 30 S CA 0.966 59.141 58.200 -0.043 0.000 0.974 30 S CB -0.108 63.066 63.200 -0.043 0.000 0.786 30 S HN 0.683 nan 8.310 nan 0.000 0.492 31 K N 2.039 122.397 120.400 -0.070 0.000 2.444 31 K HA 0.106 4.427 4.320 0.001 0.000 0.193 31 K C 0.421 177.010 176.600 -0.019 0.000 1.024 31 K CA -0.078 56.102 56.287 -0.178 0.000 1.077 31 K CB -0.068 32.168 32.500 -0.440 0.000 0.833 31 K HN 0.646 nan 8.250 nan 0.000 0.517 32 K N 1.406 121.876 120.400 0.116 0.000 2.518 32 K HA 0.018 4.338 4.320 0.001 0.000 0.276 32 K C -0.391 176.459 176.600 0.417 0.000 0.974 32 K CA 0.586 57.055 56.287 0.303 0.000 0.986 32 K CB 0.408 33.025 32.500 0.194 0.000 0.901 32 K HN -0.069 nan 8.250 nan 0.000 0.497 33 M N 2.510 122.423 119.600 0.523 0.000 2.327 33 M HA 0.179 4.659 4.480 0.001 0.000 0.298 33 M C -0.826 175.605 176.300 0.219 0.000 1.065 33 M CA -0.423 55.081 55.300 0.340 0.000 0.916 33 M CB 2.283 35.030 32.600 0.245 0.000 1.630 33 M HN 0.729 nan 8.290 nan 0.000 0.442 34 N N 3.913 122.453 118.700 -0.268 0.000 2.678 34 N HA 0.372 5.113 4.740 0.001 0.000 0.231 34 N C -0.510 174.867 175.510 -0.222 0.000 1.038 34 N CA -0.208 52.499 53.050 -0.572 0.000 0.932 34 N CB 0.639 38.221 38.487 -1.508 0.000 1.176 34 N HN 0.721 nan 8.380 nan 0.000 0.511 35 L N 2.544 123.750 121.223 -0.029 0.000 2.872 35 L HA 0.328 4.669 4.340 0.001 0.000 0.245 35 L C 1.707 178.630 176.870 0.089 0.000 1.211 35 L CA -0.329 54.529 54.840 0.029 0.000 1.013 35 L CB 0.287 42.385 42.059 0.065 0.000 1.326 35 L HN 0.553 nan 8.230 nan 0.000 0.525 36 G N 0.524 109.364 108.800 0.066 0.000 2.648 36 G HA2 -0.054 3.906 3.960 0.001 0.000 0.217 36 G HA3 -0.054 3.906 3.960 0.001 0.000 0.217 36 G C 0.638 175.634 174.900 0.161 0.000 1.386 36 G CA 0.337 45.508 45.100 0.117 0.000 0.920 36 G HN 0.039 nan 8.290 nan 0.000 0.540 37 V N 1.199 121.181 119.914 0.114 0.000 3.032 37 V HA 0.513 4.633 4.120 0.001 0.000 0.307 37 V C 0.918 177.130 176.094 0.197 0.000 1.097 37 V CA 0.211 62.614 62.300 0.171 0.000 1.191 37 V CB 0.945 32.835 31.823 0.111 0.000 0.964 37 V HN 0.567 nan 8.190 nan 0.000 0.494 38 G N 5.136 114.119 108.800 0.304 0.000 2.807 38 G HA2 0.658 4.618 3.960 0.001 0.000 0.316 38 G HA3 0.658 4.618 3.960 0.001 0.000 0.316 38 G C -0.178 174.785 174.900 0.105 0.000 0.900 38 G CA 0.176 45.341 45.100 0.107 0.000 1.499 38 G HN 1.560 nan 8.290 nan 0.000 0.484 39 A N 2.560 125.378 122.820 -0.004 0.000 2.343 39 A HA 0.616 4.937 4.320 0.001 0.000 0.308 39 A C -1.093 176.488 177.584 -0.005 0.000 1.092 39 A CA -0.795 51.186 52.037 -0.094 0.000 0.751 39 A CB 1.175 19.933 19.000 -0.404 0.000 1.203 39 A HN 0.666 nan 8.150 nan 0.000 0.452 40 Y N 3.082 123.418 120.300 0.061 0.000 2.425 40 Y HA 0.484 5.034 4.550 0.001 0.000 0.331 40 Y C 0.268 176.205 175.900 0.061 0.000 1.157 40 Y CA 0.370 58.523 58.100 0.088 0.000 1.372 40 Y CB 0.554 39.167 38.460 0.255 0.000 1.253 40 Y HN 0.608 nan 8.280 nan 0.000 0.536 41 R N 4.335 124.470 120.500 -0.608 0.000 2.637 41 R HA 0.215 4.555 4.340 0.001 0.000 0.291 41 R C -0.699 175.131 176.300 -0.784 0.000 0.963 41 R CA -0.926 54.894 56.100 -0.467 0.000 0.901 41 R CB 1.100 31.223 30.300 -0.295 0.000 1.160 41 R HN 0.895 nan 8.270 nan 0.000 0.457 42 D N -0.557 119.621 120.400 -0.370 0.000 2.414 42 D HA -0.039 4.601 4.640 0.001 0.000 0.251 42 D C 0.406 176.555 176.300 -0.251 0.000 1.252 42 D CA -0.365 53.434 54.000 -0.336 0.000 0.999 42 D CB 0.462 41.155 40.800 -0.177 0.000 1.093 42 D HN 0.375 nan 8.370 nan 0.000 0.515 43 D N -1.854 118.443 120.400 -0.172 0.000 2.403 43 D HA -0.079 4.562 4.640 0.001 0.000 0.227 43 D C 0.431 176.684 176.300 -0.079 0.000 0.995 43 D CA 0.586 54.519 54.000 -0.112 0.000 0.928 43 D CB -0.094 40.661 40.800 -0.074 0.000 0.887 43 D HN 0.248 nan 8.370 nan 0.000 0.529 44 N N -0.678 117.979 118.700 -0.071 0.000 2.236 44 N HA 0.122 4.863 4.740 0.001 0.000 0.196 44 N C 0.817 176.300 175.510 -0.046 0.000 1.114 44 N CA 0.687 53.712 53.050 -0.042 0.000 0.859 44 N CB 1.140 39.615 38.487 -0.019 0.000 0.982 44 N HN 0.156 nan 8.380 nan 0.000 0.493 45 G N 1.377 110.131 108.800 -0.077 0.000 2.248 45 G HA2 -0.258 3.703 3.960 0.001 0.000 0.263 45 G HA3 -0.258 3.703 3.960 0.001 0.000 0.263 45 G C -0.116 174.751 174.900 -0.056 0.000 1.082 45 G CA 0.169 45.221 45.100 -0.079 0.000 0.863 45 G HN 0.247 nan 8.290 nan 0.000 0.495 46 K N -0.121 120.247 120.400 -0.053 0.000 2.385 46 K HA 0.704 5.024 4.320 0.001 0.000 0.248 46 K C -2.515 174.097 176.600 0.021 0.000 0.955 46 K CA -2.313 53.970 56.287 -0.007 0.000 0.816 46 K CB 2.235 34.749 32.500 0.023 0.000 1.250 46 K HN -0.059 nan 8.250 nan 0.000 0.434 47 P HA -0.046 nan 4.420 nan 0.000 0.264 47 P C -1.514 175.907 177.300 0.202 0.000 1.193 47 P CA 0.214 63.361 63.100 0.079 0.000 0.763 47 P CB 0.130 31.851 31.700 0.035 0.000 0.810 48 Y N 3.976 124.358 120.300 0.135 0.000 2.328 48 Y HA 0.428 4.979 4.550 0.001 0.000 0.333 48 Y C -1.043 174.988 175.900 0.217 0.000 0.958 48 Y CA -0.919 57.298 58.100 0.196 0.000 1.167 48 Y CB 1.176 39.809 38.460 0.289 0.000 1.151 48 Y HN 0.045 nan 8.280 nan 0.000 0.470 49 V N 7.934 127.728 119.914 -0.200 0.000 2.350 49 V HA 0.213 4.333 4.120 0.001 0.000 0.276 49 V C -0.130 175.658 176.094 -0.510 0.000 1.028 49 V CA -0.848 61.314 62.300 -0.229 0.000 0.860 49 V CB 0.608 32.381 31.823 -0.083 0.000 0.990 49 V HN 0.631 nan 8.190 nan 0.000 0.453 50 L N 4.875 125.820 121.223 -0.464 0.000 2.514 50 L HA 0.094 4.434 4.340 0.001 0.000 0.280 50 L C 1.837 178.597 176.870 -0.183 0.000 1.223 50 L CA 0.735 55.337 54.840 -0.397 0.000 0.864 50 L CB -0.091 41.904 42.059 -0.107 0.000 1.118 50 L HN 0.543 nan 8.230 nan 0.000 0.494 51 N N 1.307 119.951 118.700 -0.094 0.000 2.036 51 N HA -0.198 4.542 4.740 0.001 0.000 0.195 51 N C 1.818 177.324 175.510 -0.005 0.000 1.037 51 N CA 1.934 54.977 53.050 -0.013 0.000 0.855 51 N CB -0.385 38.132 38.487 0.050 0.000 1.033 51 N HN 0.941 nan 8.380 nan 0.000 0.423 52 C N -0.241 119.071 119.300 0.019 0.000 2.411 52 C HA 0.032 4.493 4.460 0.001 0.000 0.279 52 C C 2.773 177.743 174.990 -0.032 0.000 1.288 52 C CA -0.026 59.000 59.018 0.013 0.000 1.764 52 C CB -1.307 26.467 27.740 0.057 0.000 1.974 52 C HN 0.116 nan 8.230 nan 0.000 0.498 53 V N 1.608 121.492 119.914 -0.051 0.000 2.307 53 V HA -0.163 3.958 4.120 0.001 0.000 0.245 53 V C 3.119 179.179 176.094 -0.057 0.000 1.045 53 V CA 2.035 64.292 62.300 -0.072 0.000 1.024 53 V CB -0.665 31.111 31.823 -0.077 0.000 0.651 53 V HN 0.455 nan 8.190 nan 0.000 0.449 54 R N 0.557 121.028 120.500 -0.050 0.000 2.096 54 R HA -0.181 4.159 4.340 0.001 0.000 0.240 54 R C 2.253 178.537 176.300 -0.028 0.000 1.139 54 R CA 1.625 57.704 56.100 -0.035 0.000 0.952 54 R CB -0.727 29.557 30.300 -0.027 0.000 0.854 54 R HN 0.533 nan 8.270 nan 0.000 0.436 55 K N 0.274 120.660 120.400 -0.023 0.000 2.032 55 K HA -0.076 4.244 4.320 0.001 0.000 0.209 55 K C 2.210 178.793 176.600 -0.028 0.000 1.048 55 K CA 1.476 57.752 56.287 -0.018 0.000 0.927 55 K CB -0.266 32.228 32.500 -0.009 0.000 0.712 55 K HN 0.158 nan 8.250 nan 0.000 0.441 56 A N 1.906 124.702 122.820 -0.040 0.000 1.892 56 A HA -0.264 4.057 4.320 0.001 0.000 0.218 56 A C 1.976 179.531 177.584 -0.048 0.000 1.188 56 A CA 1.793 53.799 52.037 -0.052 0.000 0.631 56 A CB -0.533 18.420 19.000 -0.078 0.000 0.822 56 A HN 0.337 nan 8.150 nan 0.000 0.447 57 E N -0.496 119.675 120.200 -0.047 0.000 2.085 57 E HA -0.176 4.174 4.350 0.001 0.000 0.194 57 E C 2.346 178.927 176.600 -0.032 0.000 0.994 57 E CA 1.045 57.420 56.400 -0.041 0.000 0.801 57 E CB -0.305 29.373 29.700 -0.036 0.000 0.743 57 E HN 0.647 nan 8.360 nan 0.000 0.453 58 A N 1.311 124.116 122.820 -0.026 0.000 1.873 58 A HA -0.187 4.133 4.320 0.001 0.000 0.215 58 A C 2.205 179.777 177.584 -0.020 0.000 1.186 58 A CA 1.466 53.491 52.037 -0.020 0.000 0.616 58 A CB -0.497 18.495 19.000 -0.015 0.000 0.823 58 A HN 0.144 nan 8.150 nan 0.000 0.442 59 M N -0.791 118.796 119.600 -0.022 0.000 2.159 59 M HA -0.096 4.385 4.480 0.001 0.000 0.263 59 M C 2.049 178.335 176.300 -0.023 0.000 1.063 59 M CA 1.464 56.751 55.300 -0.021 0.000 1.110 59 M CB -0.690 31.897 32.600 -0.023 0.000 1.374 59 M HN 0.341 nan 8.290 nan 0.000 0.411 60 I N 0.616 121.168 120.570 -0.029 0.000 2.315 60 I HA -0.219 3.951 4.170 0.001 0.000 0.248 60 I C 2.827 178.929 176.117 -0.026 0.000 1.117 60 I CA 1.143 62.425 61.300 -0.031 0.000 1.404 60 I CB -0.497 37.480 38.000 -0.039 0.000 1.071 60 I HN 0.255 nan 8.210 nan 0.000 0.419 61 A N 0.710 123.516 122.820 -0.024 0.000 1.845 61 A HA -0.172 4.148 4.320 0.001 0.000 0.215 61 A C 2.548 180.122 177.584 -0.017 0.000 1.195 61 A CA 1.828 53.852 52.037 -0.020 0.000 0.616 61 A CB -1.091 17.898 19.000 -0.018 0.000 0.832 61 A HN 0.399 nan 8.150 nan 0.000 0.443 62 A N -0.132 122.678 122.820 -0.016 0.000 1.986 62 A HA -0.200 4.120 4.320 0.001 0.000 0.220 62 A C 1.996 179.572 177.584 -0.013 0.000 1.171 62 A CA 1.856 53.886 52.037 -0.013 0.000 0.640 62 A CB -0.481 18.512 19.000 -0.011 0.000 0.811 62 A HN 0.578 nan 8.150 nan 0.000 0.451 63 K N -1.188 119.203 120.400 -0.015 0.000 2.432 63 K HA 0.003 4.323 4.320 0.001 0.000 0.196 63 K C -0.019 176.572 176.600 -0.015 0.000 1.038 63 K CA 0.347 56.625 56.287 -0.015 0.000 0.986 63 K CB -0.042 32.449 32.500 -0.016 0.000 0.782 63 K HN 0.214 nan 8.250 nan 0.000 0.485 67 D N 1.088 121.472 120.400 -0.026 0.000 2.414 67 D HA 0.278 4.918 4.640 0.001 0.000 0.251 67 D C -0.283 175.994 176.300 -0.039 0.000 1.252 67 D CA -0.130 53.851 54.000 -0.033 0.000 0.999 67 D CB 0.765 41.545 40.800 -0.032 0.000 1.093 67 D HN 0.544 nan 8.370 nan 0.000 0.515 68 K N -0.823 119.546 120.400 -0.052 0.000 2.646 68 K HA 0.115 4.436 4.320 0.001 0.000 0.206 68 K C -0.468 176.080 176.600 -0.087 0.000 1.069 68 K CA -0.476 55.775 56.287 -0.060 0.000 1.067 68 K CB 0.604 33.065 32.500 -0.064 0.000 0.807 68 K HN 0.333 nan 8.250 nan 0.000 0.482 69 E N 0.410 120.566 120.200 -0.074 0.000 2.408 69 E HA -0.025 4.325 4.350 0.001 0.000 0.259 69 E C -0.181 176.407 176.600 -0.018 0.000 1.110 69 E CA 0.155 56.499 56.400 -0.093 0.000 0.929 69 E CB 0.293 29.968 29.700 -0.043 0.000 0.971 69 E HN 0.018 nan 8.360 nan 0.000 0.438 70 Y N 0.841 121.141 120.300 0.001 0.000 2.717 70 Y HA -0.082 4.468 4.550 0.000 0.000 0.330 70 Y C 0.790 176.694 175.900 0.007 0.000 1.217 70 Y CA 0.169 58.273 58.100 0.006 0.000 1.506 70 Y CB -0.066 38.400 38.460 0.010 0.000 1.268 70 Y HN 0.280 nan 8.280 nan 0.000 0.561 71 L N 6.239 127.572 121.223 0.185 0.000 2.456 71 L HA 0.419 4.759 4.340 0.001 0.000 0.257 71 L C -1.845 175.075 176.870 0.084 0.000 1.162 71 L CA -2.336 52.565 54.840 0.102 0.000 0.808 71 L CB -0.190 41.912 42.059 0.071 0.000 1.136 71 L HN 0.469 nan 8.230 nan 0.000 0.466 72 P HA 0.165 nan 4.420 nan 0.000 0.271 72 P C 1.141 178.461 177.300 0.033 0.000 1.233 72 P CA -0.061 63.061 63.100 0.037 0.000 0.789 72 P CB 0.515 32.236 31.700 0.035 0.000 0.951 73 I N 0.618 121.191 120.570 0.004 0.000 2.248 73 I HA -0.302 3.868 4.170 0.001 0.000 0.248 73 I C 2.002 178.141 176.117 0.036 0.000 1.107 73 I CA 2.072 63.368 61.300 -0.007 0.000 1.373 73 I CB -0.572 37.403 38.000 -0.043 0.000 1.055 73 I HN 0.347 nan 8.210 nan 0.000 0.418 74 A N 0.227 123.074 122.820 0.045 0.000 2.238 74 A HA 0.417 4.738 4.320 0.001 0.000 0.208 74 A C 1.207 178.863 177.584 0.120 0.000 1.177 74 A CA 0.801 52.883 52.037 0.076 0.000 0.804 74 A CB -0.683 18.347 19.000 0.050 0.000 0.823 74 A HN 0.569 nan 8.150 nan 0.000 0.482 75 G N -1.494 107.373 108.800 0.111 0.000 2.549 75 G HA2 0.105 4.066 3.960 0.001 0.000 0.404 75 G HA3 0.105 4.066 3.960 0.001 0.000 0.404 75 G C -0.579 174.388 174.900 0.112 0.000 1.292 75 G CA -0.350 44.822 45.100 0.120 0.000 0.935 75 G HN 1.106 nan 8.290 nan 0.000 0.512 76 L N 1.462 122.757 121.223 0.119 0.000 2.385 76 L HA 0.659 4.999 4.340 0.001 0.000 0.281 76 L C 1.980 178.951 176.870 0.168 0.000 1.106 76 L CA 1.296 56.206 54.840 0.116 0.000 0.856 76 L CB 0.463 42.563 42.059 0.070 0.000 1.186 76 L HN 1.837 nan 8.230 nan 0.000 0.453 77 A N 3.537 126.421 122.820 0.107 0.000 1.903 77 A HA -0.267 4.054 4.320 0.001 0.000 0.219 77 A C 1.824 179.465 177.584 0.094 0.000 1.191 77 A CA 2.217 54.308 52.037 0.090 0.000 0.638 77 A CB -0.726 18.306 19.000 0.053 0.000 0.823 77 A HN 0.866 nan 8.150 nan 0.000 0.451 78 D N -1.801 118.653 120.400 0.091 0.000 2.144 78 D HA -0.115 4.525 4.640 0.001 0.000 0.199 78 D C 1.566 177.914 176.300 0.080 0.000 0.984 78 D CA 1.442 55.487 54.000 0.075 0.000 0.834 78 D CB -0.260 40.575 40.800 0.059 0.000 0.955 78 D HN 0.503 nan 8.370 nan 0.000 0.465 79 F N 0.446 120.383 119.950 -0.022 0.000 2.163 79 F HA -0.108 4.419 4.527 0.001 0.000 0.297 79 F C 2.323 178.124 175.800 0.001 0.000 1.094 79 F CA 1.187 59.154 58.000 -0.054 0.000 1.290 79 F CB -0.595 38.359 39.000 -0.076 0.000 1.017 79 F HN -0.172 nan 8.300 nan 0.000 0.483 80 T N 0.771 115.298 114.554 -0.044 0.000 2.737 80 T HA -0.185 4.165 4.350 0.001 0.000 0.265 80 T C 2.198 176.888 174.700 -0.017 0.000 1.038 80 T CA 1.637 63.711 62.100 -0.045 0.000 1.144 80 T CB -0.290 68.661 68.868 0.138 0.000 0.866 80 T HN 0.268 nan 8.240 nan 0.000 0.434 81 R N 0.408 120.945 120.500 0.062 0.000 2.092 81 R HA 0.045 4.385 4.340 0.001 0.000 0.231 81 R C 2.455 178.815 176.300 0.100 0.000 1.119 81 R CA 1.293 57.498 56.100 0.175 0.000 0.970 81 R CB -0.356 30.050 30.300 0.178 0.000 0.864 81 R HN 0.352 nan 8.270 nan 0.000 0.440 82 A N 0.078 122.866 122.820 -0.053 0.000 1.969 82 A HA -0.072 4.248 4.320 0.001 0.000 0.218 82 A C 2.126 179.598 177.584 -0.188 0.000 1.169 82 A CA 1.605 53.569 52.037 -0.122 0.000 0.635 82 A CB -0.300 18.617 19.000 -0.138 0.000 0.810 82 A HN 0.407 nan 8.150 nan 0.000 0.445 83 S N 0.059 115.582 115.700 -0.296 0.000 2.368 83 S HA 0.001 4.471 4.470 0.001 0.000 0.224 83 S C 2.327 176.826 174.600 -0.169 0.000 1.029 83 S CA 1.061 59.133 58.200 -0.213 0.000 0.988 83 S CB -0.454 62.550 63.200 -0.326 0.000 0.838 83 S HN 0.782 nan 8.310 nan 0.000 0.462 84 A N 1.588 124.309 122.820 -0.166 0.000 1.883 84 A HA -0.194 4.127 4.320 0.001 0.000 0.217 84 A C 2.051 179.425 177.584 -0.350 0.000 1.186 84 A CA 1.825 53.712 52.037 -0.250 0.000 0.624 84 A CB -0.689 18.099 19.000 -0.352 0.000 0.822 84 A HN 0.594 nan 8.150 nan 0.000 0.444 85 E N -0.577 119.374 120.200 -0.415 0.000 2.077 85 E HA -0.210 4.140 4.350 0.001 0.000 0.193 85 E C 1.926 178.263 176.600 -0.439 0.000 0.989 85 E CA 1.413 57.344 56.400 -0.781 0.000 0.800 85 E CB -0.203 29.046 29.700 -0.751 0.000 0.746 85 E HN 0.525 nan 8.360 nan 0.000 0.452 86 L N 0.320 121.396 121.223 -0.245 0.000 2.093 86 L HA -0.035 4.306 4.340 0.001 0.000 0.208 86 L C 2.159 178.940 176.870 -0.149 0.000 1.085 86 L CA 1.960 56.725 54.840 -0.124 0.000 0.755 86 L CB -0.336 41.733 42.059 0.017 0.000 0.904 86 L HN 0.148 nan 8.230 nan 0.000 0.435 87 A N -0.635 122.070 122.820 -0.191 0.000 1.854 87 A HA -0.047 4.273 4.320 0.001 0.000 0.214 87 A C 2.049 179.493 177.584 -0.232 0.000 1.192 87 A CA 1.538 53.454 52.037 -0.202 0.000 0.611 87 A CB -0.767 18.109 19.000 -0.207 0.000 0.832 87 A HN 0.377 nan 8.150 nan 0.000 0.442 88 L N -1.197 119.864 121.223 -0.271 0.000 2.072 88 L HA 0.212 4.552 4.340 0.001 0.000 0.205 88 L C 1.391 178.117 176.870 -0.241 0.000 1.079 88 L CA 1.563 56.248 54.840 -0.257 0.000 0.752 88 L CB -1.850 40.054 42.059 -0.257 0.000 0.906 88 L HN 0.761 nan 8.230 nan 0.000 0.436 89 G N -0.522 108.099 108.800 -0.299 0.000 2.712 89 G HA2 -0.163 3.797 3.960 0.001 0.000 0.686 89 G HA3 -0.163 3.797 3.960 0.001 0.000 0.686 89 G C 0.670 175.375 174.900 -0.325 0.000 1.181 89 G CA 0.074 45.026 45.100 -0.247 0.000 0.762 89 G HN 0.407 nan 8.290 nan 0.000 0.641 90 E N 0.223 120.253 120.200 -0.283 0.000 2.153 90 E HA -0.218 4.132 4.350 0.001 0.000 0.194 90 E C 1.786 178.345 176.600 -0.068 0.000 0.988 90 E CA 1.762 58.010 56.400 -0.254 0.000 0.811 90 E CB -0.288 29.318 29.700 -0.155 0.000 0.746 90 E HN 0.786 nan 8.360 nan 0.000 0.466 91 N N 0.652 119.323 118.700 -0.048 0.000 2.467 91 N HA -0.072 4.668 4.740 0.001 0.000 0.184 91 N C 0.504 176.027 175.510 0.021 0.000 1.106 91 N CA 0.263 53.314 53.050 0.002 0.000 0.892 91 N CB 0.320 38.800 38.487 -0.013 0.000 0.969 91 N HN 0.049 nan 8.380 nan 0.000 0.454 92 S N 0.580 116.286 115.700 0.010 0.000 2.552 92 S HA -0.108 4.363 4.470 0.001 0.000 0.289 92 S C 1.254 175.901 174.600 0.078 0.000 1.304 92 S CA -0.521 57.692 58.200 0.023 0.000 1.063 92 S CB 0.741 63.936 63.200 -0.008 0.000 0.848 92 S HN 0.360 nan 8.310 nan 0.000 0.499 93 E N 4.379 124.603 120.200 0.040 0.000 2.106 93 E HA -0.113 4.237 4.350 0.001 0.000 0.192 93 E C 2.002 178.637 176.600 0.057 0.000 0.984 93 E CA 1.381 57.805 56.400 0.040 0.000 0.806 93 E CB -0.590 29.118 29.700 0.013 0.000 0.750 93 E HN 0.806 nan 8.360 nan 0.000 0.458 94 A N 0.668 123.523 122.820 0.058 0.000 1.883 94 A HA -0.181 4.139 4.320 0.001 0.000 0.217 94 A C 2.129 179.812 177.584 0.164 0.000 1.186 94 A CA 1.476 53.561 52.037 0.081 0.000 0.624 94 A CB -0.987 18.039 19.000 0.042 0.000 0.822 94 A HN 0.408 nan 8.150 nan 0.000 0.444 95 F N 0.349 120.295 119.950 -0.007 0.000 2.084 95 F HA -0.064 4.463 4.527 0.001 0.000 0.296 95 F C 2.140 178.014 175.800 0.123 0.000 1.111 95 F CA 2.125 60.131 58.000 0.011 0.000 1.224 95 F CB -0.224 38.696 39.000 -0.133 0.000 0.991 95 F HN 0.051 nan 8.300 nan 0.000 0.471 96 K N 0.559 121.046 120.400 0.145 0.000 2.044 96 K HA -0.176 4.145 4.320 0.001 0.000 0.210 96 K C 2.335 178.918 176.600 -0.029 0.000 1.049 96 K CA 1.826 58.144 56.287 0.052 0.000 0.927 96 K CB -0.828 31.728 32.500 0.093 0.000 0.713 96 K HN 0.398 nan 8.250 nan 0.000 0.443 97 S N -1.204 114.494 115.700 -0.004 0.000 2.561 97 S HA 0.063 4.533 4.470 0.001 0.000 0.225 97 S C 1.416 175.977 174.600 -0.065 0.000 0.977 97 S CA 0.608 58.793 58.200 -0.026 0.000 0.926 97 S CB -0.226 62.969 63.200 -0.007 0.000 0.769 97 S HN 0.436 nan 8.310 nan 0.000 0.533 98 G N 2.082 110.835 108.800 -0.079 0.000 2.179 98 G HA2 -0.324 3.637 3.960 0.001 0.000 0.257 98 G HA3 -0.324 3.637 3.960 0.001 0.000 0.257 98 G C 0.482 175.255 174.900 -0.212 0.000 1.010 98 G CA 0.249 45.222 45.100 -0.213 0.000 0.736 98 G HN 0.635 nan 8.290 nan 0.000 0.513 99 R N -0.510 119.970 120.500 -0.033 0.000 2.535 99 R HA 0.344 4.685 4.340 0.001 0.000 0.233 99 R C 0.619 176.934 176.300 0.026 0.000 1.202 99 R CA 0.764 56.853 56.100 -0.019 0.000 1.205 99 R CB -0.400 29.915 30.300 0.025 0.000 1.153 99 R HN 0.786 nan 8.270 nan 0.000 0.512 100 Y N -3.870 116.373 120.300 -0.095 0.000 2.634 100 Y HA 0.706 5.256 4.550 0.001 0.000 0.340 100 Y C -1.006 174.829 175.900 -0.108 0.000 1.058 100 Y CA -1.886 56.156 58.100 -0.098 0.000 1.081 100 Y CB 1.396 39.809 38.460 -0.079 0.000 1.295 100 Y HN -0.246 nan 8.280 nan 0.000 0.487 101 V N 1.519 121.417 119.914 -0.027 0.000 2.668 101 V HA 0.676 4.796 4.120 0.001 0.000 0.304 101 V C -1.442 174.670 176.094 0.029 0.000 1.071 101 V CA -0.077 62.170 62.300 -0.088 0.000 0.894 101 V CB 1.792 33.529 31.823 -0.144 0.000 1.008 101 V HN 1.053 nan 8.190 nan 0.000 0.425 102 T N 5.756 120.372 114.554 0.103 0.000 2.829 102 T HA 0.727 5.077 4.350 0.001 0.000 0.280 102 T C -0.991 173.769 174.700 0.100 0.000 0.999 102 T CA -0.433 61.728 62.100 0.102 0.000 0.983 102 T CB 1.730 70.696 68.868 0.163 0.000 0.968 102 T HN 0.619 nan 8.240 nan 0.000 0.446 103 V N 2.895 122.893 119.914 0.139 0.000 2.638 103 V HA 0.377 4.498 4.120 0.001 0.000 0.306 103 V C -0.124 176.124 176.094 0.257 0.000 1.052 103 V CA -0.906 61.501 62.300 0.178 0.000 0.885 103 V CB 2.105 34.030 31.823 0.170 0.000 0.999 103 V HN 0.901 nan 8.190 nan 0.000 0.424 104 Q N 2.094 122.064 119.800 0.284 0.000 2.330 104 Q HA 0.456 4.796 4.340 0.001 0.000 0.279 104 Q C 0.132 176.295 176.000 0.272 0.000 1.024 104 Q CA 0.612 56.620 55.803 0.341 0.000 0.900 104 Q CB 0.988 29.862 28.738 0.226 0.000 1.221 104 Q HN 0.942 nan 8.270 nan 0.000 0.396 105 G N 2.885 111.836 108.800 0.252 0.000 2.533 105 G HA2 0.463 4.423 3.960 0.001 0.000 0.304 105 G HA3 0.463 4.423 3.960 0.001 0.000 0.304 105 G C -0.666 174.266 174.900 0.054 0.000 1.263 105 G CA -0.885 44.327 45.100 0.185 0.000 0.964 105 G HN 0.749 nan 8.290 nan 0.000 0.479 106 I N 2.368 122.906 120.570 -0.053 0.000 2.397 106 I HA 0.133 4.303 4.170 0.001 0.000 0.291 106 I C 1.080 177.180 176.117 -0.027 0.000 1.125 106 I CA 0.573 61.795 61.300 -0.130 0.000 1.961 106 I CB -0.943 36.888 38.000 -0.280 0.000 1.508 106 I HN 0.607 nan 8.210 nan 0.000 0.886 107 S N 2.654 118.367 115.700 0.021 0.000 3.630 107 S HA -0.196 4.274 4.470 0.001 0.000 0.634 107 S C 1.482 176.124 174.600 0.070 0.000 2.333 107 S CA 0.540 58.771 58.200 0.051 0.000 2.607 107 S CB -1.195 62.019 63.200 0.022 0.000 0.329 107 S HN 0.749 nan 8.310 nan 0.000 1.712 108 G N -0.006 108.814 108.800 0.033 0.000 2.433 108 G HA2 -0.095 3.866 3.960 0.001 0.000 0.216 108 G HA3 -0.095 3.866 3.960 0.001 0.000 0.216 108 G C 1.420 176.376 174.900 0.093 0.000 1.186 108 G CA 1.846 46.963 45.100 0.028 0.000 0.779 108 G HN 0.886 nan 8.290 nan 0.000 0.543 109 T N 1.085 115.709 114.554 0.117 0.000 2.684 109 T HA -0.083 4.268 4.350 0.001 0.000 0.267 109 T C 2.473 177.218 174.700 0.074 0.000 1.036 109 T CA 1.578 63.764 62.100 0.144 0.000 1.148 109 T CB -0.657 68.303 68.868 0.154 0.000 0.863 109 T HN 0.360 nan 8.240 nan 0.000 0.436 110 G N 0.993 109.827 108.800 0.057 0.000 2.408 110 G HA2 -0.168 3.792 3.960 0.001 0.000 0.217 110 G HA3 -0.168 3.792 3.960 0.001 0.000 0.217 110 G C 1.880 176.828 174.900 0.080 0.000 1.150 110 G CA 1.025 46.154 45.100 0.048 0.000 0.776 110 G HN 0.516 nan 8.290 nan 0.000 0.542 111 S N 0.427 116.197 115.700 0.116 0.000 2.355 111 S HA -0.059 4.411 4.470 0.001 0.000 0.222 111 S C 2.183 176.847 174.600 0.105 0.000 1.031 111 S CA 0.714 59.017 58.200 0.171 0.000 0.993 111 S CB -0.304 63.060 63.200 0.274 0.000 0.859 111 S HN 0.152 nan 8.310 nan 0.000 0.453 112 L N 1.851 123.165 121.223 0.150 0.000 2.012 112 L HA -0.037 4.303 4.340 0.001 0.000 0.210 112 L C 2.450 179.300 176.870 -0.034 0.000 1.073 112 L CA 1.702 56.627 54.840 0.142 0.000 0.748 112 L CB -0.846 41.268 42.059 0.092 0.000 0.891 112 L HN 0.154 nan 8.230 nan 0.000 0.431 113 R N -1.117 119.342 120.500 -0.068 0.000 2.090 113 R HA -0.067 4.273 4.340 0.001 0.000 0.228 113 R C 2.147 178.397 176.300 -0.084 0.000 1.110 113 R CA 1.496 57.536 56.100 -0.100 0.000 0.973 113 R CB -0.842 29.424 30.300 -0.057 0.000 0.869 113 R HN 0.200 nan 8.270 nan 0.000 0.440 114 V N 0.185 120.037 119.914 -0.103 0.000 2.343 114 V HA -0.147 3.974 4.120 0.001 0.000 0.247 114 V C 2.180 178.084 176.094 -0.318 0.000 1.051 114 V CA 2.140 64.353 62.300 -0.145 0.000 1.036 114 V CB -0.933 30.819 31.823 -0.119 0.000 0.654 114 V HN 0.650 nan 8.190 nan 0.000 0.451 115 G N -0.663 107.707 108.800 -0.717 0.000 2.404 115 G HA2 -0.194 3.766 3.960 0.001 0.000 0.215 115 G HA3 -0.194 3.766 3.960 0.001 0.000 0.215 115 G C 1.794 176.727 174.900 0.056 0.000 1.174 115 G CA 0.974 45.546 45.100 -0.880 0.000 0.780 115 G HN 0.601 nan 8.290 nan 0.000 0.537 116 A N 1.327 124.238 122.820 0.151 0.000 1.908 116 A HA -0.122 4.198 4.320 0.001 0.000 0.218 116 A C 2.243 179.942 177.584 0.191 0.000 1.181 116 A CA 2.117 54.313 52.037 0.266 0.000 0.627 116 A CB -0.543 18.464 19.000 0.011 0.000 0.818 116 A HN 0.374 nan 8.150 nan 0.000 0.445 117 N N -1.337 117.426 118.700 0.105 0.000 2.244 117 N HA -0.079 4.662 4.740 0.001 0.000 0.183 117 N C 1.271 176.876 175.510 0.159 0.000 1.016 117 N CA 1.319 54.427 53.050 0.097 0.000 0.866 117 N CB -0.443 38.081 38.487 0.062 0.000 0.980 117 N HN 0.557 nan 8.380 nan 0.000 0.430 118 F N 1.171 121.169 119.950 0.079 0.000 2.113 118 F HA 0.036 4.563 4.527 0.001 0.000 0.297 118 F C 1.781 177.754 175.800 0.289 0.000 1.103 118 F CA 1.038 59.167 58.000 0.215 0.000 1.248 118 F CB -0.404 38.704 39.000 0.179 0.000 0.999 118 F HN -0.058 nan 8.300 nan 0.000 0.475 119 L N 0.189 121.515 121.223 0.172 0.000 2.012 119 L HA -0.255 4.085 4.340 0.001 0.000 0.210 119 L C 2.708 179.633 176.870 0.091 0.000 1.073 119 L CA 1.755 56.676 54.840 0.136 0.000 0.748 119 L CB -1.013 41.200 42.059 0.256 0.000 0.891 119 L HN 0.275 nan 8.230 nan 0.000 0.431 120 Q N 0.747 120.598 119.800 0.085 0.000 2.152 120 Q HA -0.269 4.071 4.340 0.001 0.000 0.206 120 Q C 2.231 178.172 176.000 -0.097 0.000 0.985 120 Q CA 1.910 57.731 55.803 0.031 0.000 0.863 120 Q CB -0.084 28.676 28.738 0.036 0.000 0.904 120 Q HN 0.466 nan 8.270 nan 0.000 0.422 121 R N -1.615 118.760 120.500 -0.209 0.000 2.140 121 R HA -0.007 4.333 4.340 0.001 0.000 0.213 121 R C 1.195 176.981 176.300 -0.858 0.000 1.059 121 R CA 0.797 56.590 56.100 -0.511 0.000 1.000 121 R CB 0.138 30.097 30.300 -0.570 0.000 0.910 121 R HN 0.188 nan 8.270 nan 0.000 0.455 122 F N -1.392 118.390 119.950 -0.280 0.000 2.746 122 F HA 0.246 4.773 4.527 0.000 0.000 0.313 122 F C 0.127 175.824 175.800 -0.171 0.000 1.095 122 F CA -0.658 57.167 58.000 -0.292 0.000 1.224 122 F CB 0.351 39.071 39.000 -0.466 0.000 1.060 122 F HN -0.150 nan 8.300 nan 0.000 0.584 123 F N 4.213 124.095 119.950 -0.114 0.000 2.566 123 F HA 0.175 4.702 4.527 0.000 0.000 0.349 123 F C 1.728 177.444 175.800 -0.140 0.000 1.245 123 F CA -1.007 56.975 58.000 -0.030 0.000 1.169 123 F CB -0.029 39.023 39.000 0.087 0.000 1.470 123 F HN 0.004 nan 8.300 nan 0.000 0.634 124 K N 2.299 122.280 120.400 -0.698 0.000 2.365 124 K HA -0.131 4.189 4.320 0.001 0.000 0.199 124 K C 0.867 176.945 176.600 -0.869 0.000 1.045 124 K CA 1.318 57.144 56.287 -0.767 0.000 0.962 124 K CB -0.443 31.618 32.500 -0.733 0.000 0.759 124 K HN 0.459 nan 8.250 nan 0.000 0.469 125 F N 0.999 120.539 119.950 -0.682 0.000 2.811 125 F HA 0.205 4.733 4.527 0.001 0.000 0.301 125 F C 1.005 176.691 175.800 -0.189 0.000 1.151 125 F CA -0.276 57.447 58.000 -0.462 0.000 1.412 125 F CB 0.239 38.940 39.000 -0.498 0.000 1.113 125 F HN 0.057 nan 8.300 nan 0.000 0.579 134 Y N 4.929 125.184 120.300 -0.075 0.000 2.452 134 Y HA 0.621 5.171 4.550 0.001 0.000 0.348 134 Y C 0.436 176.404 175.900 0.113 0.000 0.985 134 Y CA -0.245 57.896 58.100 0.068 0.000 1.214 134 Y CB 1.036 39.593 38.460 0.162 0.000 1.136 134 Y HN 0.473 nan 8.280 nan 0.000 0.523 135 L N 6.713 127.972 121.223 0.059 0.000 2.334 135 L HA 0.531 4.872 4.340 0.001 0.000 0.275 135 L C -2.228 174.458 176.870 -0.306 0.000 1.036 135 L CA -2.349 52.472 54.840 -0.032 0.000 0.807 135 L CB 1.369 43.405 42.059 -0.039 0.000 1.231 135 L HN 0.360 nan 8.230 nan 0.000 0.438 136 P HA 0.179 nan 4.420 nan 0.000 0.274 136 P C -1.403 175.686 177.300 -0.353 0.000 1.246 136 P CA -0.517 62.028 63.100 -0.925 0.000 0.795 136 P CB 0.561 31.840 31.700 -0.703 0.000 1.006 137 K N 2.022 122.289 120.400 -0.222 0.000 2.389 137 K HA 0.436 4.756 4.320 0.001 0.000 0.261 137 K C -2.324 174.331 176.600 0.091 0.000 1.014 137 K CA -1.660 54.613 56.287 -0.024 0.000 0.920 137 K CB 1.257 33.770 32.500 0.022 0.000 1.149 137 K HN 0.381 nan 8.250 nan 0.000 0.444 138 P HA 0.317 nan 4.420 nan 0.000 0.301 138 P C -0.704 176.598 177.300 0.005 0.000 1.309 138 P CA -0.760 62.354 63.100 0.024 0.000 0.782 138 P CB 1.350 33.061 31.700 0.017 0.000 1.282 139 S N -2.190 113.520 115.700 0.016 0.000 2.638 139 S HA 0.468 4.938 4.470 0.001 0.000 0.274 139 S C -1.815 172.856 174.600 0.117 0.000 1.157 139 S CA -0.623 57.633 58.200 0.094 0.000 0.826 139 S CB 0.169 63.536 63.200 0.278 0.000 1.139 139 S HN 0.413 nan 8.310 nan 0.000 0.474 140 W N 3.139 124.403 121.300 -0.059 0.000 2.347 140 W HA 0.346 5.006 4.660 0.000 0.000 0.333 140 W C 1.313 177.725 176.519 -0.177 0.000 1.383 140 W CA 0.305 57.519 57.345 -0.218 0.000 1.283 140 W CB -0.224 28.989 29.460 -0.412 0.000 1.253 140 W HN 0.848 nan 8.180 nan 0.000 0.563 141 G N 4.130 112.765 108.800 -0.274 0.000 2.547 141 G HA2 -0.455 3.505 3.960 0.001 0.000 0.221 141 G HA3 -0.455 3.505 3.960 0.001 0.000 0.221 141 G C 1.420 175.981 174.900 -0.565 0.000 1.140 141 G CA 1.439 46.333 45.100 -0.343 0.000 0.760 141 G HN 0.600 nan 8.290 nan 0.000 0.583 142 N N 0.022 117.985 118.700 -1.229 0.000 2.453 142 N HA -0.036 4.705 4.740 0.001 0.000 0.183 142 N C 1.782 176.853 175.510 -0.732 0.000 1.041 142 N CA 0.740 53.056 53.050 -1.223 0.000 0.900 142 N CB -0.386 37.003 38.487 -1.829 0.000 0.961 142 N HN 0.654 nan 8.380 nan 0.000 0.443 143 H N -1.681 117.149 119.070 -0.401 0.000 2.421 143 H HA -0.058 4.499 4.556 0.001 0.000 0.298 143 H C 1.619 176.981 175.328 0.056 0.000 1.087 143 H CA 1.563 57.588 56.048 -0.038 0.000 1.330 143 H CB 0.185 30.058 29.762 0.184 0.000 1.388 143 H HN 0.183 nan 8.280 nan 0.000 0.526 144 T N 1.184 115.797 114.554 0.098 0.000 2.614 144 T HA -0.110 4.241 4.350 0.001 0.000 0.263 144 T C -0.676 174.052 174.700 0.047 0.000 1.055 144 T CA 1.599 63.751 62.100 0.087 0.000 1.162 144 T CB -0.954 67.924 68.868 0.017 0.000 0.863 144 T HN 0.362 nan 8.240 nan 0.000 0.414 145 P HA 0.086 nan 4.420 nan 0.000 0.222 145 P C 1.412 178.656 177.300 -0.092 0.000 1.147 145 P CA 0.831 63.889 63.100 -0.069 0.000 0.790 145 P CB -0.276 31.359 31.700 -0.108 0.000 0.780 146 I N -1.935 118.539 120.570 -0.160 0.000 2.202 146 I HA -0.233 3.938 4.170 0.001 0.000 0.242 146 I C 2.127 178.059 176.117 -0.307 0.000 1.091 146 I CA 1.555 62.691 61.300 -0.274 0.000 1.368 146 I CB -0.615 37.145 38.000 -0.400 0.000 1.058 146 I HN -0.158 nan 8.210 nan 0.000 0.410 147 F N 0.395 120.341 119.950 -0.007 0.000 2.163 147 F HA -0.064 4.464 4.527 0.001 0.000 0.297 147 F C 2.694 178.495 175.800 0.002 0.000 1.094 147 F CA 1.058 59.060 58.000 0.003 0.000 1.290 147 F CB -0.622 38.375 39.000 -0.005 0.000 1.017 147 F HN -0.140 nan 8.300 nan 0.000 0.483 148 R N 0.639 121.229 120.500 0.150 0.000 2.080 148 R HA -0.179 4.161 4.340 0.001 0.000 0.236 148 R C 1.745 178.070 176.300 0.042 0.000 1.137 148 R CA 2.115 58.263 56.100 0.079 0.000 0.943 148 R CB -0.549 29.778 30.300 0.045 0.000 0.846 148 R HN 0.163 nan 8.270 nan 0.000 0.431 149 D N -0.090 120.315 120.400 0.008 0.000 2.218 149 D HA -0.117 4.523 4.640 0.001 0.000 0.204 149 D C 1.470 177.774 176.300 0.007 0.000 0.976 149 D CA 1.234 55.232 54.000 -0.003 0.000 0.853 149 D CB -0.102 40.684 40.800 -0.024 0.000 0.939 149 D HN 0.339 nan 8.370 nan 0.000 0.481 150 A N -0.465 122.364 122.820 0.015 0.000 2.119 150 A HA 0.330 4.651 4.320 0.001 0.000 0.217 150 A C 1.857 179.472 177.584 0.052 0.000 1.153 150 A CA 1.485 53.541 52.037 0.031 0.000 0.692 150 A CB -0.041 18.982 19.000 0.039 0.000 0.799 150 A HN 0.294 nan 8.150 nan 0.000 0.458 151 G N -2.214 106.623 108.800 0.062 0.000 2.175 151 G HA2 -0.127 3.834 3.960 0.001 0.000 0.182 151 G HA3 -0.127 3.834 3.960 0.001 0.000 0.182 151 G C 0.056 175.000 174.900 0.073 0.000 1.003 151 G CA 0.079 45.211 45.100 0.053 0.000 0.666 151 G HN 0.383 nan 8.290 nan 0.000 0.506 155 L N 1.992 123.169 121.223 -0.076 0.000 2.325 155 L HA 0.560 4.901 4.340 0.001 0.000 0.278 155 L C 0.162 176.899 176.870 -0.222 0.000 1.023 155 L CA -0.219 54.538 54.840 -0.138 0.000 0.811 155 L CB 1.463 43.483 42.059 -0.066 0.000 1.249 155 L HN 0.597 nan 8.230 nan 0.000 0.431 156 Q N 1.344 120.922 119.800 -0.371 0.000 2.668 156 Q HA 0.880 5.221 4.340 0.001 0.000 0.298 156 Q C -1.185 174.639 176.000 -0.294 0.000 1.071 156 Q CA -0.847 54.654 55.803 -0.504 0.000 0.789 156 Q CB 2.642 30.606 28.738 -1.290 0.000 1.497 156 Q HN 0.672 nan 8.270 nan 0.000 0.460 157 A N 0.445 123.189 122.820 -0.127 0.000 2.515 157 A HA 0.757 5.077 4.320 0.001 0.000 0.298 157 A C -1.910 175.836 177.584 0.269 0.000 1.059 157 A CA -0.644 51.420 52.037 0.045 0.000 0.698 157 A CB 1.274 20.271 19.000 -0.006 0.000 1.289 157 A HN 0.645 nan 8.150 nan 0.000 0.404 158 Y N -0.277 120.138 120.300 0.192 0.000 2.462 158 Y HA 0.799 5.350 4.550 0.001 0.000 0.346 158 Y C 0.001 175.993 175.900 0.153 0.000 0.976 158 Y CA -1.116 57.091 58.100 0.179 0.000 1.044 158 Y CB 1.163 39.727 38.460 0.173 0.000 1.230 158 Y HN 0.711 nan 8.280 nan 0.000 0.455 159 R N 2.043 122.684 120.500 0.235 0.000 2.643 159 R HA 0.122 4.462 4.340 0.001 0.000 0.270 159 R C -0.869 175.570 176.300 0.232 0.000 1.061 159 R CA 0.424 56.618 56.100 0.157 0.000 1.107 159 R CB 0.409 30.776 30.300 0.111 0.000 0.999 159 R HN 0.975 nan 8.270 nan 0.000 0.460 160 Y N 1.151 121.459 120.300 0.013 0.000 3.189 160 Y HA 0.124 4.674 4.550 0.001 0.000 0.213 160 Y C -0.901 175.023 175.900 0.040 0.000 1.032 160 Y CA -0.218 57.883 58.100 0.001 0.000 1.482 160 Y CB 0.362 38.727 38.460 -0.157 0.000 1.460 160 Y HN 0.540 nan 8.280 nan 0.000 0.398 161 Y N 3.084 123.440 120.300 0.092 0.000 2.342 161 Y HA 0.374 4.925 4.550 0.001 0.000 0.334 161 Y C -0.707 175.211 175.900 0.029 0.000 1.067 161 Y CA -1.075 57.044 58.100 0.032 0.000 1.128 161 Y CB 0.890 39.437 38.460 0.145 0.000 1.200 161 Y HN 0.169 nan 8.280 nan 0.000 0.464 162 D N 8.168 128.288 120.400 -0.466 0.000 2.441 162 D HA 0.235 4.875 4.640 0.001 0.000 0.231 162 D C -2.243 173.723 176.300 -0.556 0.000 1.073 162 D CA -2.059 51.728 54.000 -0.355 0.000 0.850 162 D CB 2.205 42.861 40.800 -0.240 0.000 1.062 162 D HN 0.335 nan 8.370 nan 0.000 0.524 163 P HA -0.045 nan 4.420 nan 0.000 0.226 163 P C 0.976 178.186 177.300 -0.150 0.000 1.153 163 P CA 0.670 63.693 63.100 -0.128 0.000 0.777 163 P CB 0.537 32.282 31.700 0.075 0.000 0.794 164 K N -1.088 119.224 120.400 -0.147 0.000 2.103 164 K HA -0.012 4.308 4.320 0.001 0.000 0.204 164 K C 1.955 178.471 176.600 -0.141 0.000 1.052 164 K CA 1.377 57.592 56.287 -0.121 0.000 0.945 164 K CB -0.413 32.031 32.500 -0.092 0.000 0.722 164 K HN 0.012 nan 8.250 nan 0.000 0.443 165 T N -0.767 113.679 114.554 -0.180 0.000 3.054 165 T HA 0.063 4.413 4.350 0.001 0.000 0.255 165 T C -0.040 174.545 174.700 -0.192 0.000 1.035 165 T CA -0.067 61.935 62.100 -0.164 0.000 0.941 165 T CB -0.362 68.423 68.868 -0.139 0.000 1.026 165 T HN 0.315 nan 8.240 nan 0.000 0.533 166 C N 3.186 122.313 119.300 -0.288 0.000 4.268 166 C HA -0.107 4.353 4.460 0.001 0.000 0.299 166 C C 0.806 175.674 174.990 -0.203 0.000 1.429 166 C CA 0.464 59.341 59.018 -0.236 0.000 2.018 166 C CB -3.170 24.540 27.740 -0.050 0.000 1.277 166 C HN 0.793 nan 8.230 nan 0.000 0.767 167 S N -2.011 113.428 115.700 -0.435 0.000 2.688 167 S HA 0.745 5.215 4.470 0.001 0.000 0.275 167 S C -0.861 173.533 174.600 -0.343 0.000 1.175 167 S CA -1.123 56.927 58.200 -0.251 0.000 0.818 167 S CB 1.072 64.198 63.200 -0.123 0.000 1.157 167 S HN 0.749 nan 8.310 nan 0.000 0.482 168 L N 2.322 123.407 121.223 -0.230 0.000 2.500 168 L HA 0.358 4.698 4.340 0.001 0.000 0.272 168 L C -0.181 176.558 176.870 -0.218 0.000 1.149 168 L CA 0.435 55.076 54.840 -0.331 0.000 0.897 168 L CB -0.144 41.709 42.059 -0.343 0.000 1.178 168 L HN 0.789 nan 8.230 nan 0.000 0.473 169 D N 4.154 124.438 120.400 -0.192 0.000 2.558 169 D HA -0.054 4.586 4.640 0.001 0.000 0.221 169 D C 1.031 177.326 176.300 -0.008 0.000 1.143 169 D CA 0.008 53.958 54.000 -0.083 0.000 1.010 169 D CB -0.197 40.561 40.800 -0.069 0.000 1.068 169 D HN 0.521 nan 8.370 nan 0.000 0.511 170 F N 1.484 121.341 119.950 -0.154 0.000 2.126 170 F HA -0.203 4.324 4.527 0.001 0.000 0.299 170 F C 2.145 177.907 175.800 -0.063 0.000 1.096 170 F CA 1.318 59.248 58.000 -0.118 0.000 1.255 170 F CB -0.421 38.510 39.000 -0.115 0.000 0.997 170 F HN 0.221 nan 8.300 nan 0.000 0.479 171 T N -0.745 113.786 114.554 -0.038 0.000 2.746 171 T HA -0.129 4.221 4.350 0.001 0.000 0.267 171 T C 2.200 176.828 174.700 -0.121 0.000 1.039 171 T CA 1.430 63.470 62.100 -0.100 0.000 1.142 171 T CB -1.092 67.756 68.868 -0.034 0.000 0.866 171 T HN 0.421 nan 8.240 nan 0.000 0.444 172 G N 0.855 109.613 108.800 -0.069 0.000 2.408 172 G HA2 0.012 3.972 3.960 0.001 0.000 0.217 172 G HA3 0.012 3.972 3.960 0.001 0.000 0.217 172 G C 1.784 176.670 174.900 -0.023 0.000 1.150 172 G CA 0.861 45.941 45.100 -0.033 0.000 0.776 172 G HN 0.574 nan 8.290 nan 0.000 0.542 173 A N 0.637 123.426 122.820 -0.052 0.000 1.873 173 A HA 0.088 4.409 4.320 0.001 0.000 0.215 173 A C 2.436 179.932 177.584 -0.146 0.000 1.186 173 A CA 1.802 53.839 52.037 -0.000 0.000 0.616 173 A CB -0.339 18.686 19.000 0.043 0.000 0.823 173 A HN 0.257 nan 8.150 nan 0.000 0.442 174 M N -0.106 119.286 119.600 -0.345 0.000 2.080 174 M HA -0.156 4.324 4.480 0.001 0.000 0.260 174 M C 1.949 178.138 176.300 -0.184 0.000 1.068 174 M CA 1.516 56.607 55.300 -0.347 0.000 1.109 174 M CB -1.602 30.705 32.600 -0.487 0.000 1.342 174 M HN 0.526 nan 8.290 nan 0.000 0.405 175 E N 0.320 120.439 120.200 -0.136 0.000 2.012 175 E HA -0.227 4.123 4.350 0.001 0.000 0.197 175 E C 1.702 178.272 176.600 -0.050 0.000 1.007 175 E CA 1.582 57.937 56.400 -0.075 0.000 0.816 175 E CB -0.137 29.536 29.700 -0.047 0.000 0.762 175 E HN 0.450 nan 8.360 nan 0.000 0.451 176 D N 0.561 120.951 120.400 -0.017 0.000 2.106 176 D HA -0.180 4.460 4.640 0.001 0.000 0.191 176 D C 2.025 178.300 176.300 -0.041 0.000 0.997 176 D CA 1.070 55.085 54.000 0.026 0.000 0.834 176 D CB -0.383 40.494 40.800 0.128 0.000 0.956 176 D HN 0.197 nan 8.370 nan 0.000 0.448 177 I N 1.030 121.539 120.570 -0.102 0.000 2.286 177 I HA -0.245 3.925 4.170 0.001 0.000 0.248 177 I C 2.303 178.325 176.117 -0.158 0.000 1.115 177 I CA 1.265 62.449 61.300 -0.193 0.000 1.392 177 I CB -0.350 37.507 38.000 -0.240 0.000 1.065 177 I HN -0.008 nan 8.210 nan 0.000 0.418 178 S N 0.361 115.991 115.700 -0.117 0.000 2.515 178 S HA -0.065 4.405 4.470 0.001 0.000 0.231 178 S C 1.694 176.249 174.600 -0.076 0.000 0.987 178 S CA 0.586 58.731 58.200 -0.091 0.000 0.936 178 S CB -0.247 62.906 63.200 -0.078 0.000 0.766 178 S HN 0.468 nan 8.310 nan 0.000 0.528 179 K N 0.194 120.547 120.400 -0.077 0.000 2.354 179 K HA 0.366 4.687 4.320 0.001 0.000 0.194 179 K C -0.017 176.536 176.600 -0.078 0.000 1.038 179 K CA -0.181 56.074 56.287 -0.053 0.000 1.052 179 K CB 0.142 32.631 32.500 -0.018 0.000 0.861 179 K HN 0.393 nan 8.250 nan 0.000 0.535 180 I N 3.916 124.382 120.570 -0.174 0.000 2.775 180 I HA -0.041 4.129 4.170 0.001 0.000 0.290 180 I C -2.174 173.852 176.117 -0.151 0.000 1.203 180 I CA -1.790 59.329 61.300 -0.301 0.000 1.433 180 I CB 0.087 37.695 38.000 -0.652 0.000 1.354 180 I HN -0.153 nan 8.210 nan 0.000 0.579 181 P HA 0.062 nan 4.420 nan 0.000 0.268 181 P C -0.632 176.670 177.300 0.002 0.000 1.205 181 P CA -0.208 62.892 63.100 0.001 0.000 0.771 181 P CB 0.359 32.098 31.700 0.066 0.000 0.858 182 E N 2.002 122.205 120.200 0.006 0.000 2.459 182 E HA -0.113 4.237 4.350 0.001 0.000 0.264 182 E C 0.428 177.060 176.600 0.053 0.000 1.055 182 E CA 0.547 56.952 56.400 0.009 0.000 0.957 182 E CB -0.057 29.639 29.700 -0.008 0.000 0.952 182 E HN 0.305 nan 8.360 nan 0.000 0.448 183 K N -0.508 119.929 120.400 0.061 0.000 3.407 183 K HA -0.190 4.131 4.320 0.001 0.000 0.312 183 K C -0.400 176.415 176.600 0.359 0.000 1.302 183 K CA 0.739 57.120 56.287 0.157 0.000 0.931 183 K CB -1.345 31.171 32.500 0.027 0.000 1.257 183 K HN 0.414 nan 8.250 nan 0.000 0.454 184 S N 0.251 116.096 115.700 0.241 0.000 2.655 184 S HA 0.494 4.965 4.470 0.001 0.000 0.265 184 S C 0.620 175.349 174.600 0.215 0.000 1.240 184 S CA -0.623 57.749 58.200 0.287 0.000 0.986 184 S CB 0.973 64.303 63.200 0.217 0.000 0.985 184 S HN 0.224 nan 8.310 nan 0.000 0.562 185 I N 1.365 122.045 120.570 0.184 0.000 2.359 185 I HA 0.459 4.629 4.170 0.001 0.000 0.294 185 I C -0.407 175.768 176.117 0.097 0.000 0.987 185 I CA -0.215 61.108 61.300 0.038 0.000 1.225 185 I CB 0.906 38.874 38.000 -0.054 0.000 1.366 185 I HN 0.446 nan 8.210 nan 0.000 0.466 186 I N 7.065 127.661 120.570 0.043 0.000 2.465 186 I HA 0.421 4.591 4.170 0.001 0.000 0.291 186 I C -1.298 174.833 176.117 0.023 0.000 1.014 186 I CA -0.901 60.430 61.300 0.052 0.000 1.093 186 I CB 1.969 39.943 38.000 -0.044 0.000 1.267 186 I HN 0.515 nan 8.210 nan 0.000 0.431 187 L N 8.278 129.533 121.223 0.053 0.000 2.282 187 L HA 0.574 4.915 4.340 0.001 0.000 0.288 187 L C -1.522 175.401 176.870 0.090 0.000 1.033 187 L CA -0.237 54.586 54.840 -0.028 0.000 0.807 187 L CB 1.089 43.011 42.059 -0.228 0.000 1.209 187 L HN 0.561 nan 8.230 nan 0.000 0.423 188 L N 4.638 125.831 121.223 -0.051 0.000 2.362 188 L HA 0.487 4.828 4.340 0.001 0.000 0.271 188 L C -0.510 176.474 176.870 0.190 0.000 1.002 188 L CA -0.624 54.253 54.840 0.062 0.000 0.818 188 L CB 1.797 43.673 42.059 -0.305 0.000 1.298 188 L HN 0.526 nan 8.230 nan 0.000 0.420 189 H N 1.803 121.040 119.070 0.279 0.000 2.668 189 H HA 0.200 4.756 4.556 0.001 0.000 0.303 189 H C 0.576 176.229 175.328 0.542 0.000 1.074 189 H CA -0.122 56.137 56.048 0.351 0.000 1.406 189 H CB 1.981 31.933 29.762 0.316 0.000 1.442 189 H HN 0.894 nan 8.280 nan 0.000 0.482 190 A N 3.815 126.989 122.820 0.590 0.000 1.908 190 A HA -0.103 4.217 4.320 0.001 0.000 0.218 190 A C 1.116 178.991 177.584 0.484 0.000 1.181 190 A CA 1.518 53.852 52.037 0.494 0.000 0.627 190 A CB -0.322 18.801 19.000 0.206 0.000 0.818 190 A HN 0.832 nan 8.150 nan 0.000 0.445 191 C N -6.427 113.158 119.300 0.476 0.000 3.303 191 C HA 0.705 5.165 4.460 0.001 0.000 0.340 191 C C 0.386 175.629 174.990 0.422 0.000 1.274 191 C CA -0.701 58.585 59.018 0.447 0.000 1.234 191 C CB 0.775 28.708 27.740 0.322 0.000 1.532 191 C HN 2.274 nan 8.230 nan 0.000 0.483 192 A N 1.454 124.475 122.820 0.335 0.000 2.475 192 A HA -0.099 4.221 4.320 0.001 0.000 0.295 192 A C 0.238 177.968 177.584 0.244 0.000 1.457 192 A CA 1.218 53.385 52.037 0.216 0.000 0.734 192 A CB -2.218 16.818 19.000 0.060 0.000 1.118 192 A HN 2.167 nan 8.150 nan 0.000 0.400 193 H N 1.014 120.180 119.070 0.160 0.000 3.125 193 H HA 0.135 4.692 4.556 0.001 0.000 0.310 193 H C 0.310 175.592 175.328 -0.077 0.000 0.980 193 H CA 1.292 57.333 56.048 -0.012 0.000 1.422 193 H CB 0.423 30.100 29.762 -0.142 0.000 1.432 193 H HN 0.680 nan 8.280 nan 0.000 0.577 194 N N 6.770 125.193 118.700 -0.461 0.000 2.425 194 N HA 0.151 4.892 4.740 0.001 0.000 0.268 194 N C -2.283 172.844 175.510 -0.637 0.000 0.991 194 N CA -2.280 50.539 53.050 -0.385 0.000 0.931 194 N CB 1.484 39.899 38.487 -0.120 0.000 1.130 194 N HN 0.421 nan 8.380 nan 0.000 0.493 195 P HA 0.165 nan 4.420 nan 0.000 0.280 195 P C 0.597 177.455 177.300 -0.737 0.000 1.431 195 P CA 0.101 62.800 63.100 -0.669 0.000 1.058 195 P CB 0.165 31.417 31.700 -0.746 0.000 1.521 196 T N -4.632 109.591 114.554 -0.552 0.000 3.043 196 T HA 0.172 4.523 4.350 0.001 0.000 0.263 196 T C 1.641 176.321 174.700 -0.033 0.000 1.094 196 T CA 1.064 62.861 62.100 -0.505 0.000 1.127 196 T CB -1.219 67.361 68.868 -0.480 0.000 0.905 196 T HN 0.162 nan 8.240 nan 0.000 0.490 197 G N 0.697 109.536 108.800 0.065 0.000 2.179 197 G HA2 -0.198 3.763 3.960 0.001 0.000 0.257 197 G HA3 -0.198 3.763 3.960 0.001 0.000 0.257 197 G C -0.001 175.008 174.900 0.181 0.000 1.010 197 G CA 0.225 45.408 45.100 0.138 0.000 0.736 197 G HN 0.834 nan 8.290 nan 0.000 0.513 198 V N 0.442 120.487 119.914 0.218 0.000 2.448 198 V HA 0.635 4.756 4.120 0.001 0.000 0.295 198 V C -0.556 175.664 176.094 0.209 0.000 1.025 198 V CA -0.964 61.455 62.300 0.198 0.000 0.859 198 V CB 1.952 33.896 31.823 0.202 0.000 0.988 198 V HN 0.208 nan 8.190 nan 0.000 0.431 199 D N 4.319 124.810 120.400 0.152 0.000 2.350 199 D HA 0.586 5.226 4.640 0.001 0.000 0.238 199 D C -2.615 173.660 176.300 -0.040 0.000 0.989 199 D CA -1.500 52.598 54.000 0.163 0.000 0.921 199 D CB 1.831 42.803 40.800 0.287 0.000 1.297 199 D HN 0.266 nan 8.370 nan 0.000 0.490 200 P HA 0.207 nan 4.420 nan 0.000 0.272 200 P C -0.070 177.074 177.300 -0.260 0.000 1.223 200 P CA -0.224 62.594 63.100 -0.472 0.000 0.784 200 P CB 0.810 31.927 31.700 -0.973 0.000 0.923 201 R N 1.004 121.348 120.500 -0.260 0.000 2.560 201 R HA 0.122 4.462 4.340 0.001 0.000 0.270 201 R C 1.814 178.094 176.300 -0.034 0.000 1.074 201 R CA -0.264 55.762 56.100 -0.124 0.000 1.140 201 R CB 0.326 30.525 30.300 -0.168 0.000 1.073 201 R HN 0.510 nan 8.270 nan 0.000 0.527 202 Q N 1.154 120.922 119.800 -0.053 0.000 2.133 202 Q HA -0.277 4.063 4.340 0.001 0.000 0.208 202 Q C 1.302 177.312 176.000 0.016 0.000 0.991 202 Q CA 2.100 57.813 55.803 -0.149 0.000 0.867 202 Q CB 0.028 28.336 28.738 -0.716 0.000 0.911 202 Q HN 0.553 nan 8.270 nan 0.000 0.417 203 E N 0.685 120.855 120.200 -0.049 0.000 2.150 203 E HA -0.166 4.185 4.350 0.001 0.000 0.193 203 E C 1.872 178.494 176.600 0.036 0.000 0.985 203 E CA 0.896 57.299 56.400 0.006 0.000 0.814 203 E CB -0.086 29.592 29.700 -0.037 0.000 0.752 203 E HN 0.373 nan 8.360 nan 0.000 0.466 204 Q N -0.625 119.118 119.800 -0.096 0.000 2.079 204 Q HA -0.115 4.226 4.340 0.001 0.000 0.200 204 Q C 1.784 177.858 176.000 0.122 0.000 0.974 204 Q CA 1.220 56.846 55.803 -0.295 0.000 0.840 204 Q CB -0.260 27.976 28.738 -0.837 0.000 0.898 204 Q HN 0.428 nan 8.270 nan 0.000 0.430 205 W N 1.263 122.680 121.300 0.195 0.000 2.374 205 W HA -0.136 4.524 4.660 0.001 0.000 0.288 205 W C 2.165 178.896 176.519 0.353 0.000 1.218 205 W CA 0.567 58.161 57.345 0.414 0.000 1.245 205 W CB 0.190 30.012 29.460 0.602 0.000 1.126 205 W HN 0.074 nan 8.180 nan 0.000 0.545 206 K N -0.016 120.670 120.400 0.476 0.000 2.097 206 K HA -0.229 4.091 4.320 0.001 0.000 0.206 206 K C 1.716 178.480 176.600 0.273 0.000 1.049 206 K CA 1.616 58.099 56.287 0.327 0.000 0.933 206 K CB -0.191 32.447 32.500 0.230 0.000 0.717 206 K HN -0.017 nan 8.250 nan 0.000 0.442 207 E N 1.049 121.418 120.200 0.282 0.000 2.072 207 E HA -0.086 4.265 4.350 0.001 0.000 0.191 207 E C 1.772 178.496 176.600 0.207 0.000 0.985 207 E CA 0.878 57.425 56.400 0.244 0.000 0.801 207 E CB -0.049 29.864 29.700 0.355 0.000 0.750 207 E HN 0.151 nan 8.360 nan 0.000 0.452 208 L N -0.288 121.124 121.223 0.315 0.000 2.093 208 L HA -0.124 4.217 4.340 0.001 0.000 0.208 208 L C 2.324 179.284 176.870 0.151 0.000 1.085 208 L CA 1.079 56.090 54.840 0.285 0.000 0.755 208 L CB -0.428 41.942 42.059 0.518 0.000 0.904 208 L HN 0.189 nan 8.230 nan 0.000 0.435 209 A N -0.479 122.323 122.820 -0.030 0.000 1.865 209 A HA -0.254 4.066 4.320 0.001 0.000 0.217 209 A C 2.469 179.922 177.584 -0.220 0.000 1.191 209 A CA 2.302 54.020 52.037 -0.532 0.000 0.623 209 A CB -0.892 17.770 19.000 -0.564 0.000 0.826 209 A HN 0.417 nan 8.150 nan 0.000 0.444 210 S N -0.282 115.372 115.700 -0.077 0.000 2.368 210 S HA -0.204 4.266 4.470 0.001 0.000 0.226 210 S C 1.853 176.434 174.600 -0.033 0.000 1.044 210 S CA 1.772 59.949 58.200 -0.039 0.000 1.062 210 S CB -0.853 62.351 63.200 0.007 0.000 0.931 210 S HN 0.365 nan 8.310 nan 0.000 0.440 211 V N 1.269 121.173 119.914 -0.017 0.000 2.515 211 V HA -0.095 4.025 4.120 0.001 0.000 0.250 211 V C 2.251 178.332 176.094 -0.023 0.000 1.058 211 V CA 1.216 63.501 62.300 -0.026 0.000 1.064 211 V CB -0.718 31.081 31.823 -0.040 0.000 0.675 211 V HN 0.344 nan 8.190 nan 0.000 0.461 212 V N 0.126 120.043 119.914 0.005 0.000 2.667 212 V HA -0.178 3.942 4.120 0.001 0.000 0.252 212 V C 2.417 178.523 176.094 0.021 0.000 1.065 212 V CA 2.047 64.371 62.300 0.039 0.000 1.083 212 V CB -0.422 31.505 31.823 0.172 0.000 0.692 212 V HN 0.572 nan 8.190 nan 0.000 0.468 213 K N 1.374 121.766 120.400 -0.013 0.000 2.044 213 K HA -0.145 4.176 4.320 0.001 0.000 0.204 213 K C 2.135 178.722 176.600 -0.023 0.000 1.049 213 K CA 1.794 58.067 56.287 -0.023 0.000 0.945 213 K CB -0.372 32.092 32.500 -0.060 0.000 0.724 213 K HN 0.321 nan 8.250 nan 0.000 0.440 214 K N 0.149 120.532 120.400 -0.027 0.000 2.063 214 K HA -0.110 4.211 4.320 0.001 0.000 0.208 214 K C 1.635 178.219 176.600 -0.027 0.000 1.048 214 K CA 1.379 57.651 56.287 -0.026 0.000 0.928 214 K CB 0.017 32.501 32.500 -0.027 0.000 0.713 214 K HN 0.033 nan 8.250 nan 0.000 0.442 215 R N 0.496 120.979 120.500 -0.029 0.000 2.310 215 R HA 0.028 4.368 4.340 0.001 0.000 0.202 215 R C 0.010 176.297 176.300 -0.023 0.000 0.933 215 R CA 0.371 56.451 56.100 -0.033 0.000 1.054 215 R CB -0.818 29.451 30.300 -0.052 0.000 0.985 215 R HN 0.472 nan 8.270 nan 0.000 0.489 216 N N 1.040 119.731 118.700 -0.014 0.000 2.681 216 N HA -0.171 4.570 4.740 0.001 0.000 0.259 216 N C -1.161 174.363 175.510 0.022 0.000 1.066 216 N CA -0.072 52.974 53.050 -0.006 0.000 0.717 216 N CB -0.693 37.774 38.487 -0.035 0.000 0.885 216 N HN 0.141 nan 8.380 nan 0.000 0.547 217 L N 1.047 122.292 121.223 0.037 0.000 2.334 217 L HA 0.539 4.880 4.340 0.001 0.000 0.272 217 L C 0.263 177.180 176.870 0.079 0.000 1.020 217 L CA -1.013 53.861 54.840 0.057 0.000 0.812 217 L CB 1.354 43.417 42.059 0.007 0.000 1.264 217 L HN 0.091 nan 8.230 nan 0.000 0.439 218 L N 2.504 123.764 121.223 0.061 0.000 2.283 218 L HA 0.469 4.810 4.340 0.001 0.000 0.287 218 L C 0.200 177.078 176.870 0.013 0.000 1.073 218 L CA 0.106 54.946 54.840 -0.001 0.000 0.822 218 L CB 0.755 42.662 42.059 -0.254 0.000 1.186 218 L HN 0.672 nan 8.230 nan 0.000 0.436 219 A N 5.154 128.013 122.820 0.066 0.000 2.302 219 A HA 0.310 4.631 4.320 0.001 0.000 0.295 219 A C -1.220 176.409 177.584 0.074 0.000 1.235 219 A CA -0.274 51.783 52.037 0.033 0.000 0.876 219 A CB -0.131 18.914 19.000 0.075 0.000 1.133 219 A HN 0.619 nan 8.150 nan 0.000 0.533 220 Y N 3.468 123.712 120.300 -0.094 0.000 2.369 220 Y HA 0.578 5.128 4.550 0.001 0.000 0.337 220 Y C -1.349 174.522 175.900 -0.048 0.000 0.961 220 Y CA -1.814 56.302 58.100 0.027 0.000 1.186 220 Y CB 0.394 38.904 38.460 0.084 0.000 1.139 220 Y HN 0.553 nan 8.280 nan 0.000 0.494 221 F N 4.025 124.193 119.950 0.363 0.000 2.404 221 F HA 0.262 4.790 4.527 0.001 0.000 0.339 221 F C 0.248 176.189 175.800 0.234 0.000 1.105 221 F CA -0.520 57.594 58.000 0.190 0.000 1.087 221 F CB 1.025 40.036 39.000 0.018 0.000 1.143 221 F HN 0.366 nan 8.300 nan 0.000 0.491 222 D N 4.544 125.117 120.400 0.289 0.000 2.427 222 D HA 0.226 4.866 4.640 0.001 0.000 0.226 222 D C -1.012 175.357 176.300 0.114 0.000 1.076 222 D CA -0.257 53.829 54.000 0.143 0.000 0.849 222 D CB 0.860 41.640 40.800 -0.032 0.000 1.052 222 D HN 0.482 nan 8.370 nan 0.000 0.515 223 M N 3.723 123.366 119.600 0.072 0.000 2.131 223 M HA 0.458 4.939 4.480 0.001 0.000 0.345 223 M C -0.074 176.146 176.300 -0.134 0.000 1.060 223 M CA -0.429 54.873 55.300 0.004 0.000 1.011 223 M CB 1.091 33.680 32.600 -0.019 0.000 1.328 223 M HN 0.439 nan 8.290 nan 0.000 0.396 224 A N 3.314 125.973 122.820 -0.267 0.000 2.343 224 A HA 0.208 4.528 4.320 0.001 0.000 0.223 224 A C -0.086 177.078 177.584 -0.700 0.000 1.214 224 A CA 0.235 51.936 52.037 -0.561 0.000 0.900 224 A CB 0.254 18.733 19.000 -0.869 0.000 0.942 224 A HN 0.800 nan 8.150 nan 0.000 0.507 225 Y N 0.228 120.560 120.300 0.052 0.000 2.699 225 Y HA 0.328 4.878 4.550 0.001 0.000 0.282 225 Y C 0.540 176.547 175.900 0.178 0.000 1.058 225 Y CA -0.866 57.333 58.100 0.165 0.000 1.194 225 Y CB -0.116 38.441 38.460 0.162 0.000 1.193 225 Y HN 0.332 nan 8.280 nan 0.000 0.562 226 Q N 1.006 120.896 119.800 0.150 0.000 2.263 226 Q HA 0.354 4.694 4.340 0.001 0.000 0.270 226 Q C 1.041 177.055 176.000 0.023 0.000 1.104 226 Q CA 1.258 57.105 55.803 0.073 0.000 0.909 226 Q CB 0.145 28.878 28.738 -0.008 0.000 1.214 226 Q HN 0.851 nan 8.270 nan 0.000 0.400 227 G N 3.342 112.126 108.800 -0.027 0.000 2.201 227 G HA2 -0.244 3.716 3.960 0.001 0.000 0.212 227 G HA3 -0.244 3.716 3.960 0.001 0.000 0.212 227 G C 0.085 174.823 174.900 -0.270 0.000 0.994 227 G CA -0.094 44.878 45.100 -0.213 0.000 0.644 227 G HN 0.648 nan 8.290 nan 0.000 0.508 228 F N 1.115 121.079 119.950 0.024 0.000 2.695 228 F HA 0.596 5.123 4.527 0.000 0.000 0.303 228 F C 2.348 178.156 175.800 0.012 0.000 1.091 228 F CA 1.087 59.096 58.000 0.015 0.000 1.300 228 F CB 0.471 39.500 39.000 0.049 0.000 1.071 228 F HN 0.304 nan 8.300 nan 0.000 0.578 229 A N -0.433 122.502 122.820 0.192 0.000 1.887 229 A HA -0.025 4.295 4.320 0.001 0.000 0.212 229 A C 2.125 179.762 177.584 0.089 0.000 1.198 229 A CA 1.609 53.736 52.037 0.150 0.000 0.628 229 A CB -0.650 18.455 19.000 0.175 0.000 0.847 229 A HN 0.260 nan 8.150 nan 0.000 0.449 230 S N -3.533 112.194 115.700 0.046 0.000 2.549 230 S HA 0.442 4.912 4.470 0.001 0.000 0.225 230 S C 1.307 175.886 174.600 -0.037 0.000 1.039 230 S CA 1.164 59.370 58.200 0.008 0.000 0.942 230 S CB 0.524 63.725 63.200 0.002 0.000 0.881 230 S HN 1.923 nan 8.310 nan 0.000 0.503 231 G N 1.077 109.830 108.800 -0.078 0.000 2.176 231 G HA2 -0.150 3.811 3.960 0.001 0.000 0.232 231 G HA3 -0.150 3.811 3.960 0.001 0.000 0.232 231 G C -0.452 174.341 174.900 -0.178 0.000 0.986 231 G CA 0.137 45.144 45.100 -0.156 0.000 0.643 231 G HN 0.645 nan 8.290 nan 0.000 0.522 232 D N 0.096 120.417 120.400 -0.132 0.000 2.502 232 D HA 0.500 5.141 4.640 0.001 0.000 0.249 232 D C 1.811 178.039 176.300 -0.121 0.000 1.092 232 D CA -0.292 53.631 54.000 -0.129 0.000 0.839 232 D CB 1.339 42.091 40.800 -0.081 0.000 1.264 232 D HN 0.396 nan 8.370 nan 0.000 0.511 233 I N 1.801 122.275 120.570 -0.161 0.000 2.353 233 I HA -0.048 4.122 4.170 0.001 0.000 0.248 233 I C 1.171 177.247 176.117 -0.069 0.000 1.119 233 I CA 0.835 62.057 61.300 -0.131 0.000 1.417 233 I CB -0.196 37.698 38.000 -0.176 0.000 1.078 233 I HN 0.149 nan 8.210 nan 0.000 0.421 234 N N 1.060 119.726 118.700 -0.057 0.000 2.216 234 N HA -0.141 4.599 4.740 0.001 0.000 0.183 234 N C 1.961 177.485 175.510 0.024 0.000 1.017 234 N CA 1.168 54.203 53.050 -0.025 0.000 0.861 234 N CB -0.201 38.273 38.487 -0.022 0.000 0.986 234 N HN 0.357 nan 8.380 nan 0.000 0.428 235 R N 1.265 121.776 120.500 0.018 0.000 2.075 235 R HA -0.074 4.266 4.340 0.001 0.000 0.232 235 R C 0.857 177.210 176.300 0.088 0.000 1.126 235 R CA 1.594 57.724 56.100 0.050 0.000 0.963 235 R CB -0.136 30.165 30.300 0.001 0.000 0.858 235 R HN 0.076 nan 8.270 nan 0.000 0.435 236 D N -0.051 120.380 120.400 0.053 0.000 2.310 236 D HA -0.033 4.608 4.640 0.001 0.000 0.212 236 D C 0.823 177.163 176.300 0.066 0.000 0.965 236 D CA 1.348 55.397 54.000 0.080 0.000 0.879 236 D CB 0.171 41.007 40.800 0.061 0.000 0.921 236 D HN 0.453 nan 8.370 nan 0.000 0.510 237 A N -0.948 121.888 122.820 0.026 0.000 2.423 237 A HA 0.118 4.439 4.320 0.001 0.000 0.246 237 A C 1.568 179.116 177.584 -0.061 0.000 1.278 237 A CA -0.491 51.511 52.037 -0.057 0.000 0.903 237 A CB -0.732 18.211 19.000 -0.095 0.000 0.997 237 A HN 0.259 nan 8.150 nan 0.000 0.510 238 W N 0.917 122.133 121.300 -0.139 0.000 2.332 238 W HA -0.258 4.403 4.660 0.001 0.000 0.321 238 W C 2.257 178.670 176.519 -0.177 0.000 1.219 238 W CA 2.916 60.186 57.345 -0.125 0.000 1.277 238 W CB -0.262 29.154 29.460 -0.073 0.000 1.161 238 W HN 0.365 nan 8.180 nan 0.000 0.476 239 A N 0.361 123.100 122.820 -0.135 0.000 1.873 239 A HA -0.285 4.035 4.320 0.001 0.000 0.218 239 A C 1.991 179.244 177.584 -0.551 0.000 1.193 239 A CA 2.230 53.928 52.037 -0.566 0.000 0.629 239 A CB -1.514 16.496 19.000 -1.651 0.000 0.826 239 A HN 0.540 nan 8.150 nan 0.000 0.447 240 L N -0.032 120.722 121.223 -0.782 0.000 1.997 240 L HA -0.245 4.095 4.340 0.001 0.000 0.216 240 L C 2.483 179.020 176.870 -0.555 0.000 1.074 240 L CA 2.562 56.771 54.840 -1.052 0.000 0.763 240 L CB -0.576 40.922 42.059 -0.935 0.000 0.890 240 L HN 0.414 nan 8.230 nan 0.000 0.434 241 R N -1.668 118.573 120.500 -0.431 0.000 2.115 241 R HA -0.165 4.176 4.340 0.001 0.000 0.230 241 R C 2.419 178.534 176.300 -0.308 0.000 1.111 241 R CA 1.211 57.115 56.100 -0.326 0.000 0.976 241 R CB -0.793 29.332 30.300 -0.291 0.000 0.870 241 R HN 0.622 nan 8.270 nan 0.000 0.445 242 H N 0.151 118.884 119.070 -0.562 0.000 2.353 242 H HA -0.114 4.443 4.556 0.001 0.000 0.300 242 H C 1.563 176.767 175.328 -0.208 0.000 1.090 242 H CA 1.555 57.270 56.048 -0.555 0.000 1.327 242 H CB 0.089 29.204 29.762 -1.077 0.000 1.383 242 H HN 0.095 nan 8.280 nan 0.000 0.508 243 F N 1.039 120.810 119.950 -0.298 0.000 2.102 243 F HA -0.158 4.370 4.527 0.001 0.000 0.298 243 F C 2.808 178.503 175.800 -0.175 0.000 1.105 243 F CA 0.969 58.874 58.000 -0.158 0.000 1.239 243 F CB -0.603 38.433 39.000 0.060 0.000 0.991 243 F HN 0.131 nan 8.300 nan 0.000 0.474 244 I N 0.035 120.608 120.570 0.005 0.000 2.286 244 I HA -0.283 3.887 4.170 0.001 0.000 0.248 244 I C 2.388 178.451 176.117 -0.091 0.000 1.115 244 I CA 1.864 63.137 61.300 -0.045 0.000 1.392 244 I CB -0.605 37.344 38.000 -0.084 0.000 1.065 244 I HN 0.236 nan 8.210 nan 0.000 0.418 245 E N 0.627 120.732 120.200 -0.158 0.000 2.427 245 E HA -0.191 4.160 4.350 0.001 0.000 0.196 245 E C 1.765 178.242 176.600 -0.206 0.000 1.028 245 E CA 0.603 56.901 56.400 -0.171 0.000 0.864 245 E CB 0.136 29.725 29.700 -0.184 0.000 0.813 245 E HN 0.432 nan 8.360 nan 0.000 0.514 246 Q N -0.241 119.398 119.800 -0.269 0.000 2.360 246 Q HA 0.125 4.465 4.340 0.001 0.000 0.202 246 Q C 0.983 176.899 176.000 -0.141 0.000 0.915 246 Q CA 0.840 56.487 55.803 -0.260 0.000 0.943 246 Q CB 1.347 29.849 28.738 -0.393 0.000 1.064 246 Q HN 0.511 nan 8.270 nan 0.000 0.511 247 G N 1.069 109.812 108.800 -0.096 0.000 2.148 247 G HA2 -0.209 3.751 3.960 0.001 0.000 0.203 247 G HA3 -0.209 3.751 3.960 0.001 0.000 0.203 247 G C 0.097 174.989 174.900 -0.013 0.000 0.993 247 G CA -0.255 44.816 45.100 -0.048 0.000 0.661 247 G HN 0.289 nan 8.290 nan 0.000 0.518 248 I N 1.811 122.386 120.570 0.009 0.000 2.312 248 I HA 0.291 4.462 4.170 0.001 0.000 0.291 248 I C -0.717 175.458 176.117 0.098 0.000 1.031 248 I CA -0.714 60.636 61.300 0.084 0.000 1.293 248 I CB 1.035 39.141 38.000 0.177 0.000 1.403 248 I HN -0.112 nan 8.210 nan 0.000 0.484 249 D N 7.169 127.619 120.400 0.084 0.000 2.411 249 D HA 0.231 4.871 4.640 0.001 0.000 0.225 249 D C 0.203 176.556 176.300 0.089 0.000 1.156 249 D CA -0.024 54.019 54.000 0.071 0.000 0.874 249 D CB 1.304 42.141 40.800 0.063 0.000 1.034 249 D HN 0.316 nan 8.370 nan 0.000 0.502 250 V N 0.417 120.384 119.914 0.088 0.000 3.369 250 V HA 0.723 4.844 4.120 0.001 0.000 0.309 250 V C 0.245 176.339 176.094 -0.000 0.000 1.069 250 V CA -0.714 61.650 62.300 0.106 0.000 1.042 250 V CB 1.637 33.602 31.823 0.238 0.000 1.192 250 V HN 0.227 nan 8.190 nan 0.000 0.447 251 V N 0.520 120.407 119.914 -0.045 0.000 2.815 251 V HA 0.920 5.040 4.120 0.001 0.000 0.314 251 V C -0.561 175.420 176.094 -0.188 0.000 1.064 251 V CA -0.597 61.542 62.300 -0.269 0.000 0.952 251 V CB 1.241 32.844 31.823 -0.367 0.000 1.020 251 V HN 1.502 nan 8.190 nan 0.000 0.439 252 L N 1.843 122.887 121.223 -0.299 0.000 2.506 252 L HA 0.881 5.221 4.340 0.001 0.000 0.257 252 L C -0.701 176.256 176.870 0.144 0.000 0.964 252 L CA -0.057 54.805 54.840 0.036 0.000 0.836 252 L CB 2.187 44.234 42.059 -0.021 0.000 1.384 252 L HN 1.027 nan 8.230 nan 0.000 0.410 253 S N 2.197 118.114 115.700 0.362 0.000 2.482 253 S HA 0.751 5.222 4.470 0.001 0.000 0.303 253 S C -1.161 173.527 174.600 0.148 0.000 1.091 253 S CA -0.448 57.964 58.200 0.353 0.000 1.057 253 S CB 1.391 64.867 63.200 0.461 0.000 1.031 253 S HN 0.775 nan 8.310 nan 0.000 0.485 254 Q N 1.697 121.549 119.800 0.087 0.000 2.377 254 Q HA 0.621 4.962 4.340 0.001 0.000 0.271 254 Q C -1.235 174.728 176.000 -0.061 0.000 1.077 254 Q CA -0.808 54.960 55.803 -0.058 0.000 0.820 254 Q CB 2.202 30.840 28.738 -0.167 0.000 1.347 254 Q HN 0.581 nan 8.270 nan 0.000 0.444 255 S N 0.621 116.201 115.700 -0.199 0.000 2.513 255 S HA 0.505 4.975 4.470 0.001 0.000 0.299 255 S C -1.184 173.235 174.600 -0.303 0.000 1.087 255 S CA -0.309 57.790 58.200 -0.167 0.000 1.012 255 S CB 0.607 63.685 63.200 -0.204 0.000 1.044 255 S HN 0.663 nan 8.310 nan 0.000 0.485 256 Y N 2.436 122.722 120.300 -0.023 0.000 2.612 256 Y HA 0.391 4.942 4.550 0.001 0.000 0.250 256 Y C 1.843 177.679 175.900 -0.107 0.000 1.175 256 Y CA 0.141 58.230 58.100 -0.018 0.000 1.205 256 Y CB 0.132 38.598 38.460 0.009 0.000 1.201 256 Y HN 0.807 nan 8.280 nan 0.000 0.532 257 A N 0.126 122.891 122.820 -0.092 0.000 1.930 257 A HA -0.138 4.183 4.320 0.001 0.000 0.217 257 A C 1.892 179.064 177.584 -0.686 0.000 1.175 257 A CA 1.694 53.528 52.037 -0.339 0.000 0.627 257 A CB -0.056 18.782 19.000 -0.270 0.000 0.815 257 A HN 0.252 nan 8.150 nan 0.000 0.443 258 K N 0.379 120.582 120.400 -0.327 0.000 2.108 258 K HA -0.025 4.295 4.320 0.001 0.000 0.204 258 K C 1.744 178.530 176.600 0.309 0.000 1.036 258 K CA 1.087 57.305 56.287 -0.115 0.000 0.965 258 K CB -0.386 32.110 32.500 -0.007 0.000 0.804 258 K HN 0.576 nan 8.250 nan 0.000 0.454 259 N N 0.732 119.689 118.700 0.429 0.000 2.348 259 N HA -0.173 4.567 4.740 0.001 0.000 0.185 259 N C 1.114 176.908 175.510 0.474 0.000 1.019 259 N CA 1.523 54.826 53.050 0.421 0.000 0.880 259 N CB -0.129 38.546 38.487 0.314 0.000 0.965 259 N HN 0.234 nan 8.380 nan 0.000 0.437 260 M N -1.709 118.082 119.600 0.319 0.000 2.306 260 M HA 0.290 4.771 4.480 0.001 0.000 0.292 260 M C 0.658 177.014 176.300 0.094 0.000 1.018 260 M CA 0.251 55.680 55.300 0.214 0.000 1.007 260 M CB 0.875 33.490 32.600 0.025 0.000 1.510 260 M HN 0.224 nan 8.290 nan 0.000 0.537 261 G N 1.964 110.793 108.800 0.050 0.000 2.283 261 G HA2 -0.248 3.712 3.960 0.001 0.000 0.280 261 G HA3 -0.248 3.712 3.960 0.001 0.000 0.280 261 G C 0.365 175.280 174.900 0.024 0.000 1.029 261 G CA 0.077 45.209 45.100 0.054 0.000 0.840 261 G HN 0.517 nan 8.290 nan 0.000 0.505 262 L N -0.727 120.430 121.223 -0.110 0.000 2.653 262 L HA 0.181 4.521 4.340 0.001 0.000 0.232 262 L C 2.329 179.193 176.870 -0.010 0.000 1.169 262 L CA -0.552 54.267 54.840 -0.036 0.000 0.951 262 L CB -0.551 41.483 42.059 -0.041 0.000 1.181 262 L HN 0.361 nan 8.230 nan 0.000 0.460 263 Y N 1.205 121.540 120.300 0.058 0.000 1.891 263 Y HA -0.407 4.143 4.550 0.001 0.000 0.206 263 Y C 2.485 178.401 175.900 0.026 0.000 1.161 263 Y CA 2.004 60.132 58.100 0.047 0.000 0.966 263 Y CB -1.362 37.130 38.460 0.053 0.000 0.784 263 Y HN 0.277 nan 8.280 nan 0.000 0.549 264 G N -0.993 107.930 108.800 0.206 0.000 2.744 264 G HA2 -0.090 3.870 3.960 0.001 0.000 0.211 264 G HA3 -0.090 3.870 3.960 0.001 0.000 0.211 264 G C 1.307 176.232 174.900 0.042 0.000 1.143 264 G CA 0.589 45.749 45.100 0.100 0.000 0.788 264 G HN 0.378 nan 8.290 nan 0.000 0.534 265 E N 0.646 120.863 120.200 0.028 0.000 2.216 265 E HA -0.038 4.312 4.350 0.001 0.000 0.192 265 E C 0.437 177.008 176.600 -0.047 0.000 0.988 265 E CA 0.164 56.551 56.400 -0.022 0.000 0.834 265 E CB 0.047 29.720 29.700 -0.046 0.000 0.772 265 E HN 0.217 nan 8.360 nan 0.000 0.479 266 R N -0.631 119.853 120.500 -0.027 0.000 3.076 266 R HA -0.135 4.205 4.340 0.001 0.000 0.261 266 R C -0.567 175.691 176.300 -0.069 0.000 0.930 266 R CA 0.788 56.865 56.100 -0.039 0.000 0.649 266 R CB -2.972 27.296 30.300 -0.054 0.000 1.350 266 R HN 0.165 nan 8.270 nan 0.000 0.453 267 A N 0.257 123.056 122.820 -0.034 0.000 2.331 267 A HA 0.920 5.241 4.320 0.001 0.000 0.320 267 A C 0.545 178.254 177.584 0.208 0.000 1.138 267 A CA 0.227 52.236 52.037 -0.046 0.000 0.790 267 A CB 2.193 21.107 19.000 -0.144 0.000 1.206 267 A HN 0.953 nan 8.150 nan 0.000 0.470 268 G N -0.632 108.359 108.800 0.318 0.000 2.495 268 G HA2 0.800 4.760 3.960 0.001 0.000 0.294 268 G HA3 0.800 4.760 3.960 0.001 0.000 0.294 268 G C -1.114 174.075 174.900 0.482 0.000 1.397 268 G CA 0.258 45.614 45.100 0.428 0.000 0.790 268 G HN 1.979 nan 8.290 nan 0.000 0.486 269 A N -0.916 122.118 122.820 0.357 0.000 2.572 269 A HA 0.811 5.131 4.320 0.001 0.000 0.295 269 A C -2.040 175.712 177.584 0.279 0.000 1.072 269 A CA -0.595 51.635 52.037 0.321 0.000 0.691 269 A CB 1.826 20.972 19.000 0.244 0.000 1.291 269 A HN 1.817 nan 8.150 nan 0.000 0.404 270 F N 1.320 121.339 119.950 0.114 0.000 2.467 270 F HA 0.729 5.256 4.527 0.000 0.000 0.336 270 F C -0.224 175.592 175.800 0.026 0.000 1.123 270 F CA 0.044 58.086 58.000 0.071 0.000 0.964 270 F CB 2.112 41.154 39.000 0.070 0.000 1.136 270 F HN 0.504 nan 8.300 nan 0.000 0.447 271 T N 5.397 119.531 114.554 -0.699 0.000 2.887 271 T HA 0.675 5.026 4.350 0.001 0.000 0.288 271 T C -1.250 172.966 174.700 -0.808 0.000 1.021 271 T CA -0.643 61.121 62.100 -0.560 0.000 1.000 271 T CB 1.898 70.608 68.868 -0.263 0.000 1.034 271 T HN 0.362 nan 8.240 nan 0.000 0.467 272 V N 3.693 123.321 119.914 -0.476 0.000 2.531 272 V HA 0.451 4.571 4.120 0.001 0.000 0.301 272 V C -0.659 175.366 176.094 -0.116 0.000 1.034 272 V CA -0.986 61.118 62.300 -0.326 0.000 0.865 272 V CB 1.739 33.402 31.823 -0.266 0.000 0.995 272 V HN 0.727 nan 8.190 nan 0.000 0.424 273 I N 3.896 124.429 120.570 -0.061 0.000 2.325 273 I HA 0.382 4.552 4.170 0.001 0.000 0.291 273 I C 0.396 176.527 176.117 0.022 0.000 1.019 273 I CA 0.127 61.429 61.300 0.004 0.000 1.302 273 I CB 0.777 38.779 38.000 0.003 0.000 1.401 273 I HN 0.641 nan 8.210 nan 0.000 0.485 274 C N 5.626 124.940 119.300 0.024 0.000 2.547 274 C HA 0.431 4.891 4.460 0.001 0.000 0.411 274 C C 2.172 177.175 174.990 0.022 0.000 1.424 274 C CA -0.683 58.350 59.018 0.025 0.000 1.848 274 C CB 1.772 29.512 27.740 -0.000 0.000 2.062 274 C HN 0.868 nan 8.230 nan 0.000 0.504 275 R N 0.116 120.628 120.500 0.019 0.000 2.112 275 R HA 0.072 4.413 4.340 0.001 0.000 0.216 275 R C -0.558 175.741 176.300 -0.001 0.000 1.080 275 R CA 1.256 57.364 56.100 0.013 0.000 0.996 275 R CB 0.040 30.352 30.300 0.020 0.000 0.902 275 R HN 0.887 nan 8.270 nan 0.000 0.449 276 D N -2.059 118.333 120.400 -0.013 0.000 2.744 276 D HA 0.259 4.899 4.640 0.001 0.000 0.304 276 D C -0.216 176.052 176.300 -0.053 0.000 1.179 276 D CA -0.255 53.728 54.000 -0.029 0.000 1.024 276 D CB 0.668 41.452 40.800 -0.027 0.000 1.453 276 D HN -0.025 nan 8.370 nan 0.000 0.529 277 A N -0.358 122.420 122.820 -0.070 0.000 2.016 277 A HA -0.071 4.249 4.320 0.001 0.000 0.217 277 A C 1.765 179.295 177.584 -0.090 0.000 1.162 277 A CA 1.805 53.779 52.037 -0.106 0.000 0.662 277 A CB -0.561 18.369 19.000 -0.116 0.000 0.812 277 A HN 0.541 nan 8.150 nan 0.000 0.450 278 E N 0.798 120.961 120.200 -0.062 0.000 2.106 278 E HA -0.202 4.148 4.350 0.001 0.000 0.192 278 E C 1.787 178.359 176.600 -0.047 0.000 0.984 278 E CA 1.810 58.179 56.400 -0.051 0.000 0.806 278 E CB -0.369 29.310 29.700 -0.035 0.000 0.750 278 E HN 0.663 nan 8.360 nan 0.000 0.458 279 E N -0.323 119.854 120.200 -0.038 0.000 2.077 279 E HA -0.179 4.171 4.350 0.001 0.000 0.193 279 E C 1.966 178.538 176.600 -0.047 0.000 0.989 279 E CA 1.121 57.504 56.400 -0.027 0.000 0.800 279 E CB -0.313 29.384 29.700 -0.006 0.000 0.746 279 E HN 0.374 nan 8.360 nan 0.000 0.452 280 A N 1.573 124.349 122.820 -0.072 0.000 1.892 280 A HA -0.278 4.042 4.320 0.001 0.000 0.218 280 A C 2.029 179.547 177.584 -0.110 0.000 1.188 280 A CA 1.990 53.961 52.037 -0.110 0.000 0.631 280 A CB -0.503 18.393 19.000 -0.174 0.000 0.822 280 A HN 0.169 nan 8.150 nan 0.000 0.447 281 K N -0.698 119.642 120.400 -0.100 0.000 2.063 281 K HA -0.178 4.142 4.320 0.001 0.000 0.208 281 K C 2.273 178.831 176.600 -0.069 0.000 1.048 281 K CA 1.709 57.944 56.287 -0.086 0.000 0.928 281 K CB -0.244 32.211 32.500 -0.074 0.000 0.713 281 K HN 0.483 nan 8.250 nan 0.000 0.442 282 R N 0.513 120.977 120.500 -0.059 0.000 2.092 282 R HA -0.051 4.289 4.340 0.001 0.000 0.231 282 R C 2.354 178.610 176.300 -0.073 0.000 1.119 282 R CA 0.918 56.985 56.100 -0.055 0.000 0.970 282 R CB -0.424 29.850 30.300 -0.043 0.000 0.864 282 R HN -0.026 nan 8.270 nan 0.000 0.440 283 V N 1.702 121.573 119.914 -0.073 0.000 2.407 283 V HA -0.265 3.855 4.120 0.001 0.000 0.248 283 V C 2.393 178.415 176.094 -0.119 0.000 1.055 283 V CA 2.151 64.398 62.300 -0.088 0.000 1.049 283 V CB -0.517 31.260 31.823 -0.076 0.000 0.662 283 V HN 0.402 nan 8.190 nan 0.000 0.455 284 E N 1.692 121.830 120.200 -0.103 0.000 2.058 284 E HA -0.259 4.092 4.350 0.001 0.000 0.194 284 E C 2.261 178.827 176.600 -0.055 0.000 0.997 284 E CA 2.156 58.504 56.400 -0.086 0.000 0.801 284 E CB -0.480 29.168 29.700 -0.087 0.000 0.746 284 E HN 0.680 nan 8.360 nan 0.000 0.450 285 S N -0.117 115.555 115.700 -0.047 0.000 2.387 285 S HA -0.245 4.225 4.470 0.001 0.000 0.230 285 S C 1.984 176.585 174.600 0.000 0.000 1.035 285 S CA 1.289 59.475 58.200 -0.024 0.000 1.014 285 S CB -0.405 62.782 63.200 -0.021 0.000 0.836 285 S HN 0.294 nan 8.310 nan 0.000 0.466 286 Q N 0.825 120.621 119.800 -0.006 0.000 2.187 286 Q HA 0.270 4.611 4.340 0.001 0.000 0.199 286 Q C 2.334 178.416 176.000 0.136 0.000 0.957 286 Q CA 0.636 56.479 55.803 0.066 0.000 0.857 286 Q CB -0.493 28.205 28.738 -0.067 0.000 0.929 286 Q HN 0.564 nan 8.270 nan 0.000 0.453 287 L N 0.536 121.786 121.223 0.046 0.000 2.093 287 L HA -0.163 4.178 4.340 0.001 0.000 0.208 287 L C 2.353 179.241 176.870 0.030 0.000 1.085 287 L CA 1.110 55.971 54.840 0.035 0.000 0.755 287 L CB -0.176 41.841 42.059 -0.070 0.000 0.904 287 L HN 0.158 nan 8.230 nan 0.000 0.435 288 K N 0.014 120.419 120.400 0.008 0.000 2.057 288 K HA -0.148 4.173 4.320 0.001 0.000 0.206 288 K C 2.053 178.642 176.600 -0.018 0.000 1.050 288 K CA 1.239 57.518 56.287 -0.014 0.000 0.935 288 K CB -0.121 32.369 32.500 -0.016 0.000 0.715 288 K HN 0.233 nan 8.250 nan 0.000 0.439 289 I N 1.089 121.671 120.570 0.021 0.000 2.361 289 I HA -0.267 3.903 4.170 0.001 0.000 0.251 289 I C 2.191 178.326 176.117 0.031 0.000 1.133 289 I CA 0.920 62.239 61.300 0.032 0.000 1.413 289 I CB 0.050 38.093 38.000 0.071 0.000 1.073 289 I HN 0.171 nan 8.210 nan 0.000 0.424 290 L N -0.095 121.167 121.223 0.064 0.000 2.131 290 L HA -0.149 4.192 4.340 0.001 0.000 0.206 290 L C 2.358 179.199 176.870 -0.047 0.000 1.087 290 L CA 1.313 56.187 54.840 0.057 0.000 0.767 290 L CB -0.029 42.119 42.059 0.149 0.000 0.917 290 L HN 0.179 nan 8.230 nan 0.000 0.441 291 I N -0.676 119.832 120.570 -0.105 0.000 2.286 291 I HA -0.273 3.897 4.170 0.001 0.000 0.245 291 I C 2.613 178.509 176.117 -0.367 0.000 1.104 291 I CA 0.675 61.796 61.300 -0.299 0.000 1.397 291 I CB -0.245 37.578 38.000 -0.294 0.000 1.072 291 I HN 0.199 nan 8.210 nan 0.000 0.417 292 R N 1.937 122.309 120.500 -0.214 0.000 2.133 292 R HA -0.192 4.148 4.340 0.001 0.000 0.245 292 R C -0.982 175.222 176.300 -0.160 0.000 1.137 292 R CA 2.156 58.150 56.100 -0.176 0.000 0.947 292 R CB -1.823 28.414 30.300 -0.106 0.000 0.865 292 R HN 0.232 nan 8.270 nan 0.000 0.437 293 P HA 0.114 nan 4.420 nan 0.000 0.257 293 P C 0.764 178.017 177.300 -0.078 0.000 1.281 293 P CA 0.714 63.765 63.100 -0.081 0.000 0.826 293 P CB 0.167 31.838 31.700 -0.048 0.000 1.237 294 M N -0.902 118.612 119.600 -0.143 0.000 2.384 294 M HA 0.032 4.512 4.480 0.001 0.000 0.258 294 M C 0.966 177.271 176.300 0.009 0.000 1.130 294 M CA 1.595 56.844 55.300 -0.085 0.000 1.187 294 M CB 0.319 32.838 32.600 -0.134 0.000 1.307 294 M HN -0.029 nan 8.290 nan 0.000 0.468 295 Y N -4.466 115.828 120.300 -0.011 0.000 2.795 295 Y HA 0.484 5.034 4.550 0.000 0.000 0.274 295 Y C 0.999 176.881 175.900 -0.029 0.000 1.035 295 Y CA 0.267 58.359 58.100 -0.014 0.000 1.252 295 Y CB -0.154 38.303 38.460 -0.006 0.000 1.399 295 Y HN 0.270 nan 8.280 nan 0.000 0.579 296 S N 1.359 116.934 115.700 -0.209 0.000 1.480 296 S HA -0.318 4.152 4.470 0.001 0.000 0.244 296 S C -0.107 174.416 174.600 -0.128 0.000 0.702 296 S CA 2.071 60.174 58.200 -0.162 0.000 1.288 296 S CB -1.932 61.192 63.200 -0.126 0.000 1.411 296 S HN 1.093 nan 8.310 nan 0.000 0.505 297 N N 1.378 120.112 118.700 0.056 0.000 2.405 297 N HA 0.740 5.480 4.740 0.001 0.000 0.274 297 N C -3.305 172.389 175.510 0.307 0.000 1.170 297 N CA -1.301 51.824 53.050 0.125 0.000 0.848 297 N CB 1.681 40.171 38.487 0.005 0.000 1.629 297 N HN 0.313 nan 8.380 nan 0.000 0.481 298 P HA 0.394 nan 4.420 nan 0.000 0.278 298 P C -2.636 174.671 177.300 0.011 0.000 1.258 298 P CA -1.294 61.875 63.100 0.114 0.000 0.811 298 P CB -0.283 31.473 31.700 0.093 0.000 1.063 299 P HA 0.106 nan 4.420 nan 0.000 0.271 299 P C 0.987 178.225 177.300 -0.103 0.000 1.220 299 P CA -0.038 63.017 63.100 -0.074 0.000 0.768 299 P CB 0.425 32.064 31.700 -0.102 0.000 0.848 300 M N 2.220 121.774 119.600 -0.077 0.000 2.288 300 M HA -0.102 4.379 4.480 0.001 0.000 0.266 300 M C 1.604 177.825 176.300 -0.130 0.000 1.072 300 M CA 1.267 56.509 55.300 -0.098 0.000 1.132 300 M CB -0.715 31.854 32.600 -0.051 0.000 1.386 300 M HN 0.182 nan 8.290 nan 0.000 0.432 301 N N 1.288 119.922 118.700 -0.110 0.000 2.005 301 N HA -0.176 4.564 4.740 0.001 0.000 0.199 301 N C 1.932 177.351 175.510 -0.151 0.000 1.054 301 N CA 2.417 55.402 53.050 -0.109 0.000 0.864 301 N CB -0.410 38.030 38.487 -0.078 0.000 1.063 301 N HN 0.536 nan 8.380 nan 0.000 0.428 302 G N 0.282 108.978 108.800 -0.173 0.000 2.469 302 G HA2 -0.224 3.737 3.960 0.001 0.000 0.220 302 G HA3 -0.224 3.737 3.960 0.001 0.000 0.220 302 G C 1.572 176.267 174.900 -0.341 0.000 1.136 302 G CA 1.232 46.204 45.100 -0.214 0.000 0.759 302 G HN 0.539 nan 8.290 nan 0.000 0.562 303 A N 0.739 123.280 122.820 -0.464 0.000 1.877 303 A HA -0.001 4.319 4.320 0.001 0.000 0.216 303 A C 2.479 179.859 177.584 -0.340 0.000 1.186 303 A CA 1.543 53.147 52.037 -0.721 0.000 0.620 303 A CB -0.364 18.223 19.000 -0.688 0.000 0.822 303 A HN 0.322 nan 8.150 nan 0.000 0.443 304 R N -0.457 119.913 120.500 -0.217 0.000 2.081 304 R HA -0.079 4.261 4.340 0.001 0.000 0.235 304 R C 2.077 178.303 176.300 -0.122 0.000 1.131 304 R CA 1.595 57.620 56.100 -0.125 0.000 0.960 304 R CB -0.634 29.608 30.300 -0.096 0.000 0.856 304 R HN 0.605 nan 8.270 nan 0.000 0.436 305 I N 0.768 121.248 120.570 -0.150 0.000 2.142 305 I HA -0.267 3.903 4.170 0.001 0.000 0.240 305 I C 2.739 178.742 176.117 -0.189 0.000 1.078 305 I CA 1.396 62.606 61.300 -0.150 0.000 1.343 305 I CB -0.632 37.280 38.000 -0.146 0.000 1.046 305 I HN 0.142 nan 8.210 nan 0.000 0.405 306 A N 0.034 122.711 122.820 -0.240 0.000 1.883 306 A HA -0.281 4.040 4.320 0.001 0.000 0.217 306 A C 2.515 179.971 177.584 -0.214 0.000 1.186 306 A CA 2.473 54.320 52.037 -0.316 0.000 0.624 306 A CB -0.987 17.767 19.000 -0.412 0.000 0.822 306 A HN 0.423 nan 8.150 nan 0.000 0.444 307 S N -0.879 114.790 115.700 -0.052 0.000 2.353 307 S HA -0.170 4.300 4.470 0.001 0.000 0.222 307 S C 1.927 176.483 174.600 -0.072 0.000 1.035 307 S CA 1.648 59.840 58.200 -0.015 0.000 1.025 307 S CB -0.481 62.755 63.200 0.059 0.000 0.902 307 S HN 0.354 nan 8.310 nan 0.000 0.440 308 L N 1.681 122.857 121.223 -0.078 0.000 1.997 308 L HA -0.099 4.242 4.340 0.001 0.000 0.216 308 L C 2.221 179.037 176.870 -0.091 0.000 1.074 308 L CA 1.804 56.601 54.840 -0.073 0.000 0.763 308 L CB -1.102 40.912 42.059 -0.075 0.000 0.890 308 L HN 0.452 nan 8.230 nan 0.000 0.434 309 I N -1.522 118.959 120.570 -0.148 0.000 2.163 309 I HA -0.337 3.833 4.170 0.001 0.000 0.240 309 I C 2.371 178.396 176.117 -0.153 0.000 1.081 309 I CA 1.071 62.266 61.300 -0.175 0.000 1.353 309 I CB -0.262 37.543 38.000 -0.326 0.000 1.054 309 I HN 0.213 nan 8.210 nan 0.000 0.407 310 L N 0.442 121.542 121.223 -0.205 0.000 2.083 310 L HA -0.202 4.138 4.340 0.001 0.000 0.209 310 L C 1.760 178.596 176.870 -0.058 0.000 1.083 310 L CA 1.271 56.029 54.840 -0.138 0.000 0.752 310 L CB -0.614 41.340 42.059 -0.175 0.000 0.899 310 L HN 0.374 nan 8.230 nan 0.000 0.433 311 N N -1.107 117.560 118.700 -0.055 0.000 2.336 311 N HA 0.014 4.755 4.740 0.001 0.000 0.189 311 N C 0.021 175.523 175.510 -0.014 0.000 1.113 311 N CA 0.369 53.404 53.050 -0.025 0.000 0.858 311 N CB 0.496 38.973 38.487 -0.017 0.000 0.970 311 N HN 0.181 nan 8.380 nan 0.000 0.471 312 T N 2.246 116.791 114.554 -0.016 0.000 2.874 312 T HA 0.220 4.571 4.350 0.001 0.000 0.321 312 T C -1.746 172.959 174.700 0.009 0.000 1.075 312 T CA -1.479 60.618 62.100 -0.005 0.000 0.966 312 T CB 2.295 71.156 68.868 -0.012 0.000 1.001 312 T HN -0.090 nan 8.240 nan 0.000 0.476 313 P HA -0.214 nan 4.420 nan 0.000 0.220 313 P C 1.149 178.467 177.300 0.029 0.000 1.155 313 P CA 1.410 64.523 63.100 0.021 0.000 0.880 313 P CB 0.329 32.038 31.700 0.014 0.000 0.790 314 E N -1.346 118.868 120.200 0.024 0.000 2.158 314 E HA -0.011 4.339 4.350 0.001 0.000 0.191 314 E C 2.087 178.712 176.600 0.041 0.000 0.982 314 E CA 0.587 57.004 56.400 0.028 0.000 0.823 314 E CB -0.843 28.869 29.700 0.019 0.000 0.766 314 E HN 0.225 nan 8.360 nan 0.000 0.468 315 L N 0.298 121.543 121.223 0.037 0.000 2.072 315 L HA -0.028 4.313 4.340 0.001 0.000 0.205 315 L C 2.613 179.544 176.870 0.102 0.000 1.079 315 L CA 0.907 55.775 54.840 0.046 0.000 0.752 315 L CB -0.234 41.828 42.059 0.005 0.000 0.906 315 L HN 0.084 nan 8.230 nan 0.000 0.436 316 R N 1.488 122.048 120.500 0.100 0.000 2.091 316 R HA -0.229 4.112 4.340 0.001 0.000 0.238 316 R C 2.323 178.751 176.300 0.213 0.000 1.136 316 R CA 2.116 58.331 56.100 0.191 0.000 0.959 316 R CB -0.061 30.321 30.300 0.136 0.000 0.856 316 R HN 0.403 nan 8.270 nan 0.000 0.437 317 K N 0.137 120.605 120.400 0.112 0.000 2.097 317 K HA -0.174 4.147 4.320 0.001 0.000 0.205 317 K C 1.973 178.613 176.600 0.067 0.000 1.050 317 K CA 1.697 58.025 56.287 0.067 0.000 0.938 317 K CB -0.275 32.245 32.500 0.035 0.000 0.718 317 K HN 0.299 nan 8.250 nan 0.000 0.442 318 E N 0.691 120.947 120.200 0.093 0.000 2.038 318 E HA -0.250 4.100 4.350 0.001 0.000 0.195 318 E C 1.824 178.506 176.600 0.137 0.000 1.000 318 E CA 1.431 57.887 56.400 0.093 0.000 0.803 318 E CB -0.342 29.412 29.700 0.089 0.000 0.750 318 E HN 0.514 nan 8.360 nan 0.000 0.448 319 W N 1.481 122.772 121.300 -0.016 0.000 2.304 319 W HA -0.251 4.409 4.660 0.001 0.000 0.315 319 W C 1.809 178.306 176.519 -0.036 0.000 1.233 319 W CA 2.068 59.400 57.345 -0.022 0.000 1.261 319 W CB -0.662 28.786 29.460 -0.020 0.000 1.150 319 W HN 0.170 nan 8.180 nan 0.000 0.494 320 L N -0.367 120.750 121.223 -0.177 0.000 2.083 320 L HA -0.259 4.081 4.340 0.001 0.000 0.209 320 L C 2.304 179.010 176.870 -0.274 0.000 1.083 320 L CA 1.435 56.041 54.840 -0.390 0.000 0.752 320 L CB -1.338 40.574 42.059 -0.246 0.000 0.899 320 L HN -0.140 nan 8.230 nan 0.000 0.433 321 V N -0.316 119.518 119.914 -0.133 0.000 2.343 321 V HA -0.260 3.861 4.120 0.001 0.000 0.247 321 V C 2.367 178.405 176.094 -0.093 0.000 1.051 321 V CA 1.701 63.947 62.300 -0.090 0.000 1.036 321 V CB -0.465 31.340 31.823 -0.030 0.000 0.654 321 V HN 0.447 nan 8.190 nan 0.000 0.451 322 E N -0.064 120.097 120.200 -0.065 0.000 2.077 322 E HA -0.167 4.183 4.350 0.001 0.000 0.193 322 E C 2.252 178.768 176.600 -0.140 0.000 0.989 322 E CA 1.498 57.890 56.400 -0.013 0.000 0.800 322 E CB -0.145 29.625 29.700 0.116 0.000 0.746 322 E HN 0.491 nan 8.360 nan 0.000 0.452 323 V N 1.248 120.963 119.914 -0.331 0.000 2.295 323 V HA -0.264 3.856 4.120 0.001 0.000 0.246 323 V C 2.115 177.970 176.094 -0.397 0.000 1.049 323 V CA 1.758 63.761 62.300 -0.495 0.000 1.024 323 V CB -0.400 30.972 31.823 -0.752 0.000 0.648 323 V HN 0.094 nan 8.190 nan 0.000 0.447 324 K N 1.054 121.280 120.400 -0.290 0.000 2.032 324 K HA -0.111 4.209 4.320 0.001 0.000 0.209 324 K C 2.200 178.712 176.600 -0.145 0.000 1.048 324 K CA 1.601 57.769 56.287 -0.199 0.000 0.927 324 K CB -1.311 31.104 32.500 -0.142 0.000 0.712 324 K HN 0.489 nan 8.250 nan 0.000 0.441 325 G N 0.555 109.284 108.800 -0.119 0.000 2.469 325 G HA2 -0.305 3.655 3.960 0.001 0.000 0.219 325 G HA3 -0.305 3.655 3.960 0.001 0.000 0.219 325 G C 1.464 176.326 174.900 -0.064 0.000 1.150 325 G CA 1.368 46.426 45.100 -0.070 0.000 0.763 325 G HN 0.198 nan 8.290 nan 0.000 0.561 326 M N 0.590 120.100 119.600 -0.150 0.000 2.099 326 M HA 0.030 4.510 4.480 0.001 0.000 0.262 326 M C 3.123 179.422 176.300 -0.003 0.000 1.067 326 M CA 1.407 56.583 55.300 -0.207 0.000 1.124 326 M CB -0.400 31.878 32.600 -0.536 0.000 1.353 326 M HN 0.315 nan 8.290 nan 0.000 0.410 327 A N 0.519 123.285 122.820 -0.091 0.000 1.877 327 A HA -0.187 4.134 4.320 0.001 0.000 0.216 327 A C 1.763 179.370 177.584 0.039 0.000 1.186 327 A CA 1.961 54.005 52.037 0.011 0.000 0.620 327 A CB -0.769 18.176 19.000 -0.091 0.000 0.822 327 A HN 0.383 nan 8.150 nan 0.000 0.443 328 D N -0.792 119.607 120.400 -0.002 0.000 2.123 328 D HA -0.159 4.481 4.640 0.001 0.000 0.196 328 D C 2.078 178.399 176.300 0.035 0.000 0.992 328 D CA 1.182 55.187 54.000 0.008 0.000 0.833 328 D CB -0.317 40.474 40.800 -0.014 0.000 0.954 328 D HN 0.474 nan 8.370 nan 0.000 0.455 329 R N 0.348 120.887 120.500 0.065 0.000 2.081 329 R HA -0.081 4.260 4.340 0.001 0.000 0.235 329 R C 2.482 178.833 176.300 0.085 0.000 1.131 329 R CA 0.709 56.858 56.100 0.081 0.000 0.960 329 R CB -0.265 30.111 30.300 0.125 0.000 0.856 329 R HN 0.177 nan 8.270 nan 0.000 0.436 330 I N 0.678 121.330 120.570 0.137 0.000 2.127 330 I HA -0.344 3.826 4.170 0.001 0.000 0.241 330 I C 2.291 178.441 176.117 0.054 0.000 1.075 330 I CA 1.485 62.849 61.300 0.107 0.000 1.334 330 I CB -0.308 37.778 38.000 0.143 0.000 1.040 330 I HN 0.202 nan 8.210 nan 0.000 0.405 331 I N 0.129 120.729 120.570 0.051 0.000 2.194 331 I HA -0.371 3.800 4.170 0.001 0.000 0.246 331 I C 2.796 178.924 176.117 0.018 0.000 1.093 331 I CA 1.752 63.070 61.300 0.031 0.000 1.355 331 I CB -0.393 37.622 38.000 0.024 0.000 1.046 331 I HN 0.278 nan 8.210 nan 0.000 0.413 332 S N 0.525 116.235 115.700 0.017 0.000 2.368 332 S HA -0.184 4.287 4.470 0.001 0.000 0.225 332 S C 2.143 176.741 174.600 -0.003 0.000 1.030 332 S CA 1.205 59.408 58.200 0.005 0.000 0.999 332 S CB -0.032 63.171 63.200 0.005 0.000 0.844 332 S HN 0.243 nan 8.310 nan 0.000 0.459 333 M N 1.061 120.659 119.600 -0.003 0.000 2.175 333 M HA 0.040 4.520 4.480 0.001 0.000 0.264 333 M C 2.285 178.572 176.300 -0.023 0.000 1.063 333 M CA 1.225 56.515 55.300 -0.017 0.000 1.119 333 M CB -1.295 31.291 32.600 -0.022 0.000 1.377 333 M HN 0.381 nan 8.290 nan 0.000 0.415 334 R N -0.471 120.022 120.500 -0.011 0.000 2.083 334 R HA -0.111 4.229 4.340 0.001 0.000 0.237 334 R C 2.251 178.539 176.300 -0.019 0.000 1.137 334 R CA 1.935 58.028 56.100 -0.012 0.000 0.951 334 R CB -0.778 29.527 30.300 0.009 0.000 0.851 334 R HN 0.349 nan 8.270 nan 0.000 0.434 335 T N 1.156 115.705 114.554 -0.009 0.000 2.746 335 T HA -0.170 4.181 4.350 0.001 0.000 0.267 335 T C 1.829 176.516 174.700 -0.021 0.000 1.039 335 T CA 1.286 63.381 62.100 -0.009 0.000 1.142 335 T CB -0.097 68.769 68.868 -0.003 0.000 0.866 335 T HN 0.356 nan 8.240 nan 0.000 0.444 336 Q N -0.023 119.761 119.800 -0.027 0.000 2.119 336 Q HA 0.002 4.342 4.340 0.001 0.000 0.201 336 Q C 2.333 178.299 176.000 -0.057 0.000 0.972 336 Q CA 0.769 56.551 55.803 -0.035 0.000 0.847 336 Q CB -0.297 28.422 28.738 -0.031 0.000 0.903 336 Q HN 0.325 nan 8.270 nan 0.000 0.433 337 L N 0.344 121.525 121.223 -0.070 0.000 1.970 337 L HA -0.175 4.166 4.340 0.001 0.000 0.212 337 L C 2.172 178.951 176.870 -0.151 0.000 1.071 337 L CA 1.575 56.344 54.840 -0.118 0.000 0.751 337 L CB -0.699 41.283 42.059 -0.128 0.000 0.889 337 L HN -0.033 nan 8.230 nan 0.000 0.432 338 V N -0.881 118.969 119.914 -0.106 0.000 2.324 338 V HA -0.316 3.804 4.120 0.001 0.000 0.250 338 V C 2.811 178.871 176.094 -0.056 0.000 1.060 338 V CA 1.950 64.205 62.300 -0.075 0.000 1.042 338 V CB -0.857 30.969 31.823 0.005 0.000 0.650 338 V HN 0.681 nan 8.190 nan 0.000 0.450 339 S N -0.044 115.628 115.700 -0.047 0.000 2.383 339 S HA -0.205 4.266 4.470 0.001 0.000 0.227 339 S C 1.778 176.345 174.600 -0.055 0.000 1.026 339 S CA 2.103 60.282 58.200 -0.035 0.000 0.981 339 S CB -0.504 62.680 63.200 -0.026 0.000 0.818 339 S HN 0.744 nan 8.310 nan 0.000 0.472 340 N N 0.543 119.196 118.700 -0.078 0.000 2.188 340 N HA 0.083 4.823 4.740 0.001 0.000 0.184 340 N C 1.717 177.153 175.510 -0.123 0.000 1.018 340 N CA 1.198 54.196 53.050 -0.086 0.000 0.858 340 N CB -0.218 38.221 38.487 -0.081 0.000 0.989 340 N HN 0.311 nan 8.380 nan 0.000 0.426 341 L N 1.163 122.280 121.223 -0.177 0.000 2.012 341 L HA -0.198 4.142 4.340 0.001 0.000 0.210 341 L C 2.187 178.985 176.870 -0.120 0.000 1.073 341 L CA 1.348 56.050 54.840 -0.229 0.000 0.748 341 L CB -0.290 41.482 42.059 -0.478 0.000 0.891 341 L HN 0.148 nan 8.230 nan 0.000 0.431 342 K N -0.197 120.173 120.400 -0.051 0.000 2.057 342 K HA -0.219 4.101 4.320 0.001 0.000 0.207 342 K C 2.222 178.787 176.600 -0.059 0.000 1.049 342 K CA 1.109 57.385 56.287 -0.017 0.000 0.931 342 K CB -0.208 32.300 32.500 0.014 0.000 0.714 342 K HN 0.131 nan 8.250 nan 0.000 0.440 343 K N 1.881 122.242 120.400 -0.066 0.000 2.032 343 K HA -0.192 4.128 4.320 0.001 0.000 0.209 343 K C 1.476 178.016 176.600 -0.100 0.000 1.048 343 K CA 1.635 57.884 56.287 -0.064 0.000 0.927 343 K CB -0.024 32.447 32.500 -0.049 0.000 0.712 343 K HN 0.126 nan 8.250 nan 0.000 0.441 344 E N -0.439 119.664 120.200 -0.161 0.000 2.409 344 E HA -0.082 4.268 4.350 0.001 0.000 0.198 344 E C 0.873 177.188 176.600 -0.475 0.000 1.024 344 E CA 0.954 57.194 56.400 -0.267 0.000 0.861 344 E CB -0.101 29.428 29.700 -0.284 0.000 0.788 344 E HN 0.669 nan 8.360 nan 0.000 0.521 345 G N 1.739 110.345 108.800 -0.323 0.000 2.131 345 G HA2 -0.249 3.711 3.960 0.001 0.000 0.223 345 G HA3 -0.249 3.711 3.960 0.001 0.000 0.223 345 G C 0.284 175.081 174.900 -0.172 0.000 0.990 345 G CA 0.426 45.397 45.100 -0.216 0.000 0.671 345 G HN 0.251 nan 8.290 nan 0.000 0.521 346 S N -0.469 115.132 115.700 -0.165 0.000 2.549 346 S HA 0.540 5.010 4.470 0.001 0.000 0.283 346 S C 1.574 176.245 174.600 0.118 0.000 1.320 346 S CA 0.771 59.076 58.200 0.176 0.000 1.058 346 S CB 1.233 64.713 63.200 0.466 0.000 0.882 346 S HN 0.483 nan 8.310 nan 0.000 0.498 347 S N 2.549 118.224 115.700 -0.040 0.000 2.470 347 S HA 0.120 4.590 4.470 0.001 0.000 0.222 347 S C 0.158 174.604 174.600 -0.257 0.000 1.024 347 S CA 0.219 58.305 58.200 -0.190 0.000 0.931 347 S CB -0.269 62.741 63.200 -0.317 0.000 0.791 347 S HN 0.864 nan 8.310 nan 0.000 0.513 348 H N 1.662 120.717 119.070 -0.025 0.000 2.836 348 H HA 0.144 4.700 4.556 0.001 0.000 0.368 348 H C 0.436 175.502 175.328 -0.438 0.000 1.164 348 H CA 0.010 55.858 56.048 -0.334 0.000 1.425 348 H CB 0.231 29.596 29.762 -0.662 0.000 1.414 348 H HN 0.081 nan 8.280 nan 0.000 0.614 349 N N 1.658 120.195 118.700 -0.272 0.000 2.411 349 N HA -0.024 4.716 4.740 0.001 0.000 0.259 349 N C -0.930 174.427 175.510 -0.254 0.000 1.103 349 N CA -0.278 52.679 53.050 -0.156 0.000 0.954 349 N CB 0.221 38.669 38.487 -0.066 0.000 1.085 349 N HN 0.608 nan 8.380 nan 0.000 0.485 350 W N 1.882 123.244 121.300 0.104 0.000 2.966 350 W HA 0.167 4.827 4.660 0.001 0.000 0.406 350 W C 1.739 178.164 176.519 -0.157 0.000 1.027 350 W CA -0.464 56.854 57.345 -0.045 0.000 1.930 350 W CB 0.363 29.795 29.460 -0.046 0.000 1.144 350 W HN 0.653 nan 8.180 nan 0.000 0.626 351 Q N 0.699 120.594 119.800 0.160 0.000 2.297 351 Q HA -0.284 4.057 4.340 0.001 0.000 0.208 351 Q C 1.958 178.026 176.000 0.114 0.000 0.981 351 Q CA 2.219 58.095 55.803 0.121 0.000 0.876 351 Q CB -0.581 28.226 28.738 0.115 0.000 0.921 351 Q HN 0.478 nan 8.270 nan 0.000 0.446 352 H N -0.018 119.140 119.070 0.147 0.000 2.457 352 H HA -0.041 4.515 4.556 0.001 0.000 0.294 352 H C 1.896 177.332 175.328 0.180 0.000 1.064 352 H CA 1.149 57.292 56.048 0.157 0.000 1.330 352 H CB -0.463 29.401 29.762 0.169 0.000 1.395 352 H HN 0.368 nan 8.280 nan 0.000 0.541 353 I N 1.988 122.449 120.570 -0.182 0.000 2.208 353 I HA -0.234 3.937 4.170 0.001 0.000 0.245 353 I C 2.489 178.621 176.117 0.024 0.000 1.097 353 I CA 2.159 63.421 61.300 -0.063 0.000 1.363 353 I CB -0.329 37.623 38.000 -0.081 0.000 1.051 353 I HN 0.442 nan 8.210 nan 0.000 0.413 354 T N -3.816 110.757 114.554 0.032 0.000 3.057 354 T HA 0.007 4.358 4.350 0.001 0.000 0.254 354 T C 1.379 176.118 174.700 0.064 0.000 1.094 354 T CA 0.312 62.438 62.100 0.044 0.000 1.088 354 T CB -0.040 68.850 68.868 0.037 0.000 0.934 354 T HN 0.126 nan 8.240 nan 0.000 0.497 355 D N 1.524 121.978 120.400 0.090 0.000 2.137 355 D HA 0.068 4.708 4.640 0.001 0.000 0.202 355 D C 1.045 177.412 176.300 0.112 0.000 0.970 355 D CA 0.649 54.708 54.000 0.099 0.000 0.837 355 D CB -0.191 40.681 40.800 0.121 0.000 0.981 355 D HN 0.546 nan 8.370 nan 0.000 0.475 356 Q N 0.235 120.121 119.800 0.143 0.000 2.432 356 Q HA 0.290 4.631 4.340 0.001 0.000 0.264 356 Q C 0.364 176.433 176.000 0.114 0.000 1.035 356 Q CA 0.181 56.075 55.803 0.153 0.000 0.908 356 Q CB 1.235 30.091 28.738 0.198 0.000 1.280 356 Q HN 0.291 nan 8.270 nan 0.000 0.455 357 I N -2.646 117.991 120.570 0.112 0.000 3.067 357 I HA 0.905 5.076 4.170 0.001 0.000 0.312 357 I C 0.411 176.566 176.117 0.063 0.000 1.073 357 I CA -0.543 60.811 61.300 0.089 0.000 1.016 357 I CB 1.845 39.904 38.000 0.097 0.000 1.227 357 I HN 0.737 nan 8.210 nan 0.000 0.456 358 G N 2.470 111.292 108.800 0.037 0.000 2.508 358 G HA2 -0.215 3.745 3.960 0.001 0.000 0.220 358 G HA3 -0.215 3.745 3.960 0.001 0.000 0.220 358 G C 0.025 174.811 174.900 -0.190 0.000 1.287 358 G CA 0.077 45.132 45.100 -0.076 0.000 0.916 358 G HN 0.725 nan 8.290 nan 0.000 0.574 359 M N 0.010 119.299 119.600 -0.518 0.000 2.506 359 M HA 0.310 4.791 4.480 0.001 0.000 0.260 359 M C 0.458 176.322 176.300 -0.728 0.000 1.104 359 M CA 1.019 55.872 55.300 -0.744 0.000 1.112 359 M CB -0.001 31.872 32.600 -1.212 0.000 1.401 359 M HN 0.288 nan 8.290 nan 0.000 0.473 360 F N -1.904 117.980 119.950 -0.110 0.000 2.712 360 F HA 0.506 5.034 4.527 0.001 0.000 0.367 360 F C -0.241 175.577 175.800 0.029 0.000 1.132 360 F CA -1.464 56.518 58.000 -0.029 0.000 1.066 360 F CB 0.918 39.903 39.000 -0.026 0.000 1.416 360 F HN -0.275 nan 8.300 nan 0.000 0.515 361 C N 1.056 120.557 119.300 0.335 0.000 2.535 361 C HA 0.607 5.067 4.460 0.001 0.000 0.319 361 C C -1.282 173.930 174.990 0.371 0.000 1.171 361 C CA -0.792 58.396 59.018 0.283 0.000 1.394 361 C CB -0.109 27.741 27.740 0.184 0.000 1.990 361 C HN 0.623 nan 8.230 nan 0.000 0.466 362 F N 5.696 125.747 119.950 0.168 0.000 2.359 362 F HA 0.281 4.808 4.527 0.001 0.000 0.355 362 F C 1.849 177.800 175.800 0.252 0.000 1.132 362 F CA 0.028 58.099 58.000 0.118 0.000 1.246 362 F CB 0.881 39.867 39.000 -0.024 0.000 1.569 362 F HN 0.840 nan 8.300 nan 0.000 0.561 363 T N -0.080 114.599 114.554 0.208 0.000 2.720 363 T HA 0.020 4.370 4.350 0.001 0.000 0.268 363 T C 1.891 176.711 174.700 0.200 0.000 1.037 363 T CA 1.575 63.862 62.100 0.311 0.000 1.144 363 T CB -0.493 68.519 68.868 0.240 0.000 0.864 363 T HN 1.020 nan 8.240 nan 0.000 0.444 364 G N 0.993 109.730 108.800 -0.104 0.000 2.238 364 G HA2 -0.171 3.790 3.960 0.001 0.000 0.217 364 G HA3 -0.171 3.790 3.960 0.001 0.000 0.217 364 G C 0.082 174.911 174.900 -0.118 0.000 0.996 364 G CA -0.085 44.919 45.100 -0.160 0.000 0.632 364 G HN 0.710 nan 8.290 nan 0.000 0.503 365 L N 1.064 122.260 121.223 -0.045 0.000 2.593 365 L HA 0.234 4.574 4.340 0.001 0.000 0.287 365 L C 0.965 177.795 176.870 -0.065 0.000 1.243 365 L CA 0.350 55.171 54.840 -0.033 0.000 0.890 365 L CB 0.206 42.270 42.059 0.008 0.000 1.134 365 L HN 0.162 nan 8.230 nan 0.000 0.502 366 K N 4.091 124.459 120.400 -0.054 0.000 2.098 366 K HA 0.218 4.539 4.320 0.001 0.000 0.257 366 K C -1.526 175.054 176.600 -0.034 0.000 0.999 366 K CA -1.262 54.996 56.287 -0.049 0.000 0.924 366 K CB 0.295 32.769 32.500 -0.043 0.000 1.028 366 K HN 0.241 nan 8.250 nan 0.000 0.466 367 P HA -0.174 nan 4.420 nan 0.000 0.219 367 P C 0.088 177.380 177.300 -0.013 0.000 1.146 367 P CA 1.280 64.370 63.100 -0.017 0.000 0.808 367 P CB 0.277 31.970 31.700 -0.011 0.000 0.779 368 E N -0.127 120.065 120.200 -0.014 0.000 2.106 368 E HA -0.159 4.191 4.350 0.001 0.000 0.192 368 E C 2.146 178.740 176.600 -0.009 0.000 0.984 368 E CA 1.124 57.517 56.400 -0.011 0.000 0.806 368 E CB -0.934 28.759 29.700 -0.011 0.000 0.750 368 E HN 0.435 nan 8.360 nan 0.000 0.458 369 Q N 0.093 119.886 119.800 -0.012 0.000 2.119 369 Q HA -0.060 4.280 4.340 0.001 0.000 0.201 369 Q C 2.217 178.213 176.000 -0.007 0.000 0.972 369 Q CA 1.224 57.023 55.803 -0.008 0.000 0.847 369 Q CB -0.062 28.670 28.738 -0.011 0.000 0.903 369 Q HN 0.145 nan 8.270 nan 0.000 0.433 370 V N 1.238 121.144 119.914 -0.013 0.000 2.343 370 V HA -0.269 3.851 4.120 0.001 0.000 0.247 370 V C 2.123 178.200 176.094 -0.027 0.000 1.051 370 V CA 2.000 64.289 62.300 -0.017 0.000 1.036 370 V CB -0.486 31.330 31.823 -0.012 0.000 0.654 370 V HN 0.372 nan 8.190 nan 0.000 0.451 371 E N -0.119 120.069 120.200 -0.021 0.000 2.058 371 E HA -0.262 4.089 4.350 0.001 0.000 0.194 371 E C 2.518 179.103 176.600 -0.024 0.000 0.997 371 E CA 1.476 57.860 56.400 -0.025 0.000 0.801 371 E CB -0.096 29.596 29.700 -0.013 0.000 0.746 371 E HN 0.410 nan 8.360 nan 0.000 0.450 372 R N -0.147 120.352 120.500 -0.002 0.000 2.080 372 R HA -0.182 4.158 4.340 0.001 0.000 0.236 372 R C 2.378 178.723 176.300 0.074 0.000 1.137 372 R CA 1.223 57.338 56.100 0.026 0.000 0.943 372 R CB -0.368 29.958 30.300 0.044 0.000 0.846 372 R HN 0.190 nan 8.270 nan 0.000 0.431 373 L N 0.378 121.648 121.223 0.079 0.000 2.051 373 L HA -0.223 4.118 4.340 0.001 0.000 0.214 373 L C 2.163 179.070 176.870 0.062 0.000 1.076 373 L CA 1.947 56.857 54.840 0.116 0.000 0.758 373 L CB -1.013 41.044 42.059 -0.003 0.000 0.890 373 L HN 0.239 nan 8.230 nan 0.000 0.433 374 T N -1.586 112.912 114.554 -0.094 0.000 2.851 374 T HA -0.147 4.203 4.350 0.001 0.000 0.262 374 T C 1.962 176.563 174.700 -0.166 0.000 1.043 374 T CA 1.256 63.172 62.100 -0.306 0.000 1.140 374 T CB 0.160 68.752 68.868 -0.460 0.000 0.872 374 T HN 0.235 nan 8.240 nan 0.000 0.446 375 K N 0.947 121.298 120.400 -0.081 0.000 2.007 375 K HA -0.032 4.288 4.320 0.001 0.000 0.206 375 K C 2.159 178.716 176.600 -0.072 0.000 1.047 375 K CA 1.197 57.453 56.287 -0.052 0.000 0.937 375 K CB 0.128 32.603 32.500 -0.041 0.000 0.718 375 K HN 0.355 nan 8.250 nan 0.000 0.438 376 E N -1.107 119.022 120.200 -0.119 0.000 2.190 376 E HA -0.056 4.295 4.350 0.001 0.000 0.191 376 E C 1.368 177.660 176.600 -0.514 0.000 0.978 376 E CA 0.717 56.907 56.400 -0.350 0.000 0.839 376 E CB 0.189 29.574 29.700 -0.526 0.000 0.787 376 E HN 0.273 nan 8.360 nan 0.000 0.473 377 F N 0.099 120.056 119.950 0.011 0.000 2.724 377 F HA 0.225 4.752 4.527 0.001 0.000 0.306 377 F C 0.661 176.577 175.800 0.194 0.000 1.100 377 F CA -0.083 57.961 58.000 0.073 0.000 1.255 377 F CB 0.746 39.679 39.000 -0.111 0.000 1.072 377 F HN -0.285 nan 8.300 nan 0.000 0.589 378 S N 0.918 116.761 115.700 0.239 0.000 3.672 378 S HA -0.208 4.262 4.470 0.001 0.000 0.319 378 S C 0.021 174.845 174.600 0.373 0.000 1.151 378 S CA 0.103 58.468 58.200 0.275 0.000 0.911 378 S CB -2.206 61.201 63.200 0.346 0.000 0.939 378 S HN 0.273 nan 8.310 nan 0.000 0.524 379 I N 1.932 122.621 120.570 0.199 0.000 2.304 379 I HA 0.351 4.521 4.170 0.001 0.000 0.291 379 I C -0.116 176.027 176.117 0.043 0.000 1.018 379 I CA -0.297 61.132 61.300 0.215 0.000 1.260 379 I CB 0.550 38.624 38.000 0.124 0.000 1.390 379 I HN 0.138 nan 8.210 nan 0.000 0.475 380 Y N 7.628 128.030 120.300 0.169 0.000 2.330 380 Y HA 0.641 5.191 4.550 0.001 0.000 0.336 380 Y C 0.363 176.310 175.900 0.078 0.000 1.036 380 Y CA -0.688 57.493 58.100 0.135 0.000 1.125 380 Y CB 1.267 39.837 38.460 0.183 0.000 1.194 380 Y HN 0.456 nan 8.280 nan 0.000 0.469 381 M N -0.022 119.675 119.600 0.163 0.000 2.683 381 M HA 0.643 5.123 4.480 0.001 0.000 0.274 381 M C -0.781 175.587 176.300 0.112 0.000 1.272 381 M CA -1.131 54.245 55.300 0.127 0.000 0.833 381 M CB 1.937 34.591 32.600 0.090 0.000 1.708 381 M HN 0.467 nan 8.290 nan 0.000 0.463 382 T N -1.304 113.312 114.554 0.104 0.000 2.899 382 T HA 0.313 4.663 4.350 0.001 0.000 0.295 382 T C 0.814 175.551 174.700 0.061 0.000 1.033 382 T CA -0.704 61.447 62.100 0.085 0.000 1.084 382 T CB 0.927 69.843 68.868 0.079 0.000 0.979 382 T HN 0.689 nan 8.240 nan 0.000 0.532 383 K N 0.974 121.403 120.400 0.049 0.000 2.360 383 K HA -0.094 4.226 4.320 0.001 0.000 0.201 383 K C 1.290 177.900 176.600 0.016 0.000 1.046 383 K CA 1.102 57.406 56.287 0.029 0.000 0.945 383 K CB -0.457 32.059 32.500 0.026 0.000 0.750 383 K HN 0.849 nan 8.250 nan 0.000 0.464 384 D N -1.398 119.022 120.400 0.034 0.000 2.340 384 D HA 0.051 4.691 4.640 0.001 0.000 0.220 384 D C 1.040 177.280 176.300 -0.101 0.000 1.039 384 D CA 0.670 54.678 54.000 0.014 0.000 0.866 384 D CB 0.034 40.919 40.800 0.143 0.000 0.913 384 D HN 0.158 nan 8.370 nan 0.000 0.523 385 G N 0.463 109.231 108.800 -0.054 0.000 2.157 385 G HA2 -0.313 3.647 3.960 0.001 0.000 0.239 385 G HA3 -0.313 3.647 3.960 0.001 0.000 0.239 385 G C 0.191 175.083 174.900 -0.014 0.000 0.982 385 G CA -0.123 44.922 45.100 -0.091 0.000 0.650 385 G HN 0.549 nan 8.290 nan 0.000 0.527 386 R N 0.814 121.383 120.500 0.115 0.000 2.298 386 R HA 0.620 4.960 4.340 0.001 0.000 0.310 386 R C 0.655 177.069 176.300 0.189 0.000 1.068 386 R CA -0.227 56.018 56.100 0.241 0.000 0.957 386 R CB 0.186 30.613 30.300 0.211 0.000 1.003 386 R HN 0.681 nan 8.270 nan 0.000 0.454 387 I N 0.020 120.731 120.570 0.235 0.000 2.740 387 I HA 0.371 4.541 4.170 0.001 0.000 0.303 387 I C -0.687 175.610 176.117 0.301 0.000 1.044 387 I CA -0.726 60.700 61.300 0.211 0.000 1.064 387 I CB 2.408 40.479 38.000 0.118 0.000 1.249 387 I HN 0.443 nan 8.210 nan 0.000 0.433 388 S N 3.694 119.523 115.700 0.216 0.000 2.464 388 S HA 0.258 4.729 4.470 0.001 0.000 0.313 388 S C 0.745 175.328 174.600 -0.029 0.000 1.078 388 S CA -0.571 57.674 58.200 0.075 0.000 1.096 388 S CB 0.574 63.791 63.200 0.028 0.000 1.032 388 S HN 0.586 nan 8.310 nan 0.000 0.498 389 V N 5.451 125.337 119.914 -0.048 0.000 2.626 389 V HA -0.117 4.004 4.120 0.001 0.000 0.252 389 V C 2.555 178.604 176.094 -0.075 0.000 1.067 389 V CA 2.149 64.422 62.300 -0.046 0.000 1.081 389 V CB -0.863 30.948 31.823 -0.020 0.000 0.686 389 V HN 0.933 nan 8.190 nan 0.000 0.468 390 A N -0.013 122.734 122.820 -0.122 0.000 2.019 390 A HA -0.060 4.260 4.320 0.001 0.000 0.219 390 A C 2.066 179.552 177.584 -0.164 0.000 1.164 390 A CA 1.637 53.622 52.037 -0.086 0.000 0.644 390 A CB -0.636 18.310 19.000 -0.090 0.000 0.805 390 A HN 0.589 nan 8.150 nan 0.000 0.449 391 G N -0.873 107.839 108.800 -0.147 0.000 3.371 391 G HA2 0.420 4.380 3.960 0.001 0.000 0.248 391 G HA3 0.420 4.380 3.960 0.001 0.000 0.248 391 G C -0.032 174.795 174.900 -0.122 0.000 1.161 391 G CA 0.080 45.084 45.100 -0.159 0.000 0.796 391 G HN 0.198 nan 8.290 nan 0.000 0.539 392 V N 0.693 120.542 119.914 -0.108 0.000 2.472 392 V HA 0.760 4.881 4.120 0.001 0.000 0.290 392 V C 0.307 176.348 176.094 -0.088 0.000 1.037 392 V CA -0.668 61.590 62.300 -0.070 0.000 0.908 392 V CB 1.255 33.050 31.823 -0.047 0.000 0.985 392 V HN 0.355 nan 8.190 nan 0.000 0.454 393 A N 2.932 125.714 122.820 -0.063 0.000 2.386 393 A HA 0.655 4.975 4.320 0.001 0.000 0.308 393 A C 1.074 178.634 177.584 -0.040 0.000 1.128 393 A CA -0.198 51.799 52.037 -0.067 0.000 0.789 393 A CB 1.425 20.384 19.000 -0.068 0.000 1.325 393 A HN 0.752 nan 8.150 nan 0.000 0.437 394 S N 0.447 116.124 115.700 -0.039 0.000 2.402 394 S HA -0.180 4.290 4.470 0.001 0.000 0.233 394 S C 1.861 176.450 174.600 -0.017 0.000 1.030 394 S CA 2.046 60.230 58.200 -0.026 0.000 1.003 394 S CB -0.342 62.843 63.200 -0.024 0.000 0.813 394 S HN 0.979 nan 8.310 nan 0.000 0.477 395 S N 2.381 118.070 115.700 -0.019 0.000 2.489 395 S HA -0.019 4.452 4.470 0.001 0.000 0.228 395 S C 1.092 175.692 174.600 -0.001 0.000 0.995 395 S CA 0.770 58.962 58.200 -0.013 0.000 0.934 395 S CB -0.354 62.833 63.200 -0.021 0.000 0.771 395 S HN 0.769 nan 8.310 nan 0.000 0.522 396 N N 0.228 118.934 118.700 0.010 0.000 2.170 396 N HA 0.169 4.909 4.740 0.001 0.000 0.222 396 N C 0.890 176.446 175.510 0.077 0.000 1.218 396 N CA 0.068 53.150 53.050 0.054 0.000 0.889 396 N CB -0.060 38.456 38.487 0.048 0.000 1.083 396 N HN 0.208 nan 8.380 nan 0.000 0.520 397 V N 0.359 120.289 119.914 0.027 0.000 2.490 397 V HA 0.013 4.133 4.120 0.001 0.000 0.250 397 V C 1.886 177.985 176.094 0.009 0.000 1.061 397 V CA 2.329 64.632 62.300 0.004 0.000 1.064 397 V CB -0.862 30.948 31.823 -0.022 0.000 0.670 397 V HN 0.390 nan 8.190 nan 0.000 0.461 398 G N -1.557 107.262 108.800 0.033 0.000 2.404 398 G HA2 -0.323 3.637 3.960 0.001 0.000 0.215 398 G HA3 -0.323 3.637 3.960 0.001 0.000 0.215 398 G C 1.509 176.463 174.900 0.089 0.000 1.174 398 G CA 1.077 46.199 45.100 0.037 0.000 0.780 398 G HN 0.630 nan 8.290 nan 0.000 0.537 399 Y N 0.822 121.121 120.300 -0.003 0.000 2.128 399 Y HA -0.133 4.417 4.550 0.001 0.000 0.284 399 Y C 2.493 178.384 175.900 -0.015 0.000 1.154 399 Y CA 1.615 59.732 58.100 0.029 0.000 1.149 399 Y CB -0.411 38.079 38.460 0.050 0.000 0.976 399 Y HN 0.139 nan 8.280 nan 0.000 0.505 400 L N 0.783 122.010 121.223 0.008 0.000 1.971 400 L HA -0.189 4.151 4.340 0.001 0.000 0.215 400 L C 2.511 179.242 176.870 -0.232 0.000 1.072 400 L CA 2.434 57.192 54.840 -0.137 0.000 0.758 400 L CB -1.554 40.472 42.059 -0.055 0.000 0.889 400 L HN 0.292 nan 8.230 nan 0.000 0.433 401 A N -1.742 120.980 122.820 -0.163 0.000 1.972 401 A HA -0.309 4.012 4.320 0.001 0.000 0.219 401 A C 2.278 179.768 177.584 -0.157 0.000 1.169 401 A CA 1.834 53.751 52.037 -0.199 0.000 0.635 401 A CB -1.068 17.834 19.000 -0.163 0.000 0.810 401 A HN 0.775 nan 8.150 nan 0.000 0.446 402 H N -0.262 118.679 119.070 -0.215 0.000 2.389 402 H HA 0.130 4.686 4.556 0.001 0.000 0.299 402 H C 2.087 177.204 175.328 -0.351 0.000 1.081 402 H CA 1.653 57.599 56.048 -0.171 0.000 1.345 402 H CB -0.164 29.534 29.762 -0.107 0.000 1.393 402 H HN 0.382 nan 8.280 nan 0.000 0.520 403 A N 0.694 123.074 122.820 -0.734 0.000 1.872 403 A HA -0.050 4.270 4.320 0.001 0.000 0.214 403 A C 2.513 179.665 177.584 -0.719 0.000 1.187 403 A CA 1.405 52.647 52.037 -1.325 0.000 0.614 403 A CB -0.774 17.282 19.000 -1.572 0.000 0.826 403 A HN 0.484 nan 8.150 nan 0.000 0.442 404 I N -0.893 119.400 120.570 -0.462 0.000 2.208 404 I HA -0.315 3.856 4.170 0.001 0.000 0.245 404 I C 2.554 178.582 176.117 -0.150 0.000 1.097 404 I CA 1.975 63.103 61.300 -0.287 0.000 1.363 404 I CB -0.458 37.331 38.000 -0.353 0.000 1.051 404 I HN 0.611 nan 8.210 nan 0.000 0.413 405 H N 0.870 119.789 119.070 -0.253 0.000 2.299 405 H HA -0.045 4.512 4.556 0.001 0.000 0.302 405 H C 1.443 176.701 175.328 -0.116 0.000 1.078 405 H CA 1.048 57.026 56.048 -0.116 0.000 1.323 405 H CB -0.016 29.666 29.762 -0.134 0.000 1.381 405 H HN 0.142 nan 8.280 nan 0.000 0.498 409 T N -0.461 114.082 114.554 -0.019 0.000 2.971 409 T HA 0.227 4.577 4.350 0.001 0.000 0.252 409 T C 0.863 175.648 174.700 0.141 0.000 1.022 409 T CA 0.330 62.477 62.100 0.079 0.000 0.980 409 T CB 0.285 69.289 68.868 0.227 0.000 1.044 409 T HN 0.357 nan 8.240 nan 0.000 0.501 410 K N 0.000 120.386 120.400 -0.024 0.000 2.780 410 K HA 0.000 4.320 4.320 0.001 0.000 0.191 410 K CA 0.000 56.242 56.287 -0.074 0.000 0.838 410 K CB 0.000 32.327 32.500 -0.289 0.000 1.064 410 K HN 0.000 nan 8.250 nan 0.000 0.543