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 2f84_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGFKVKLEKR RNAINTCLCI GLDPDEKDIE NFMKNEKENN YNNIKKNLKE DATA SEQUENCE KYINNVSIKK DILLKAPDNI IREEKSEEFF YFFNHFCFYI INETNKYALT DATA SEQUENCE FKMNFAFYIP YGSVGIDVLK NVFDYLYELN IPTILDMKIN DIGNTVKNYR DATA SEQUENCE KFIFEYLKSD SCTVNIYMGT NMLKDICYDE EKNKYYSAFV LVKTTNPDSA DATA SEQUENCE IFQKNLSLDN KQAYVIMAQE ALNMSSYLNL EQNNEFIGFV VGANSYDEMN DATA SEQUENCE YIRTYFPNCY ILSPGIGAQN GDLHKTLTNG YHKSYEKILI NIGRAITKNP DATA SEQUENCE YPQKAAQMYY DQINAILKQN MES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 G N 0.826 109.633 108.800 0.012 0.000 2.750 2 G HA2 0.113 4.071 3.960 -0.002 0.000 0.250 2 G HA3 0.113 4.071 3.960 -0.002 0.000 0.250 2 G C 0.179 175.156 174.900 0.127 0.000 1.230 2 G CA -0.198 44.925 45.100 0.039 0.000 0.883 2 G HN 0.341 nan 8.290 nan 0.000 0.573 3 F N 0.200 120.117 119.950 -0.054 0.000 2.147 3 F HA -0.161 4.365 4.527 -0.002 0.000 0.301 3 F C 2.607 178.417 175.800 0.016 0.000 1.084 3 F CA 1.919 59.901 58.000 -0.031 0.000 1.268 3 F CB -0.125 38.798 39.000 -0.129 0.000 1.009 3 F HN 0.473 nan 8.300 nan 0.000 0.486 4 K N -0.611 119.797 120.400 0.012 0.000 2.152 4 K HA -0.142 4.177 4.320 -0.002 0.000 0.206 4 K C 1.987 178.565 176.600 -0.035 0.000 1.048 4 K CA 1.591 57.847 56.287 -0.051 0.000 0.933 4 K CB -0.284 32.228 32.500 0.019 0.000 0.721 4 K HN 0.223 nan 8.250 nan 0.000 0.447 5 V N 0.895 120.805 119.914 -0.007 0.000 2.500 5 V HA -0.134 3.984 4.120 -0.002 0.000 0.243 5 V C 2.120 178.210 176.094 -0.007 0.000 1.039 5 V CA 1.141 63.436 62.300 -0.008 0.000 1.053 5 V CB -0.305 31.517 31.823 -0.001 0.000 0.695 5 V HN 0.227 nan 8.190 nan 0.000 0.463 6 K N 0.063 120.478 120.400 0.026 0.000 2.077 6 K HA -0.238 4.081 4.320 -0.002 0.000 0.213 6 K C 2.113 178.712 176.600 -0.001 0.000 1.051 6 K CA 1.899 58.216 56.287 0.051 0.000 0.929 6 K CB -0.331 32.281 32.500 0.186 0.000 0.715 6 K HN 0.351 nan 8.250 nan 0.000 0.451 7 L N 0.146 121.310 121.223 -0.098 0.000 2.056 7 L HA -0.179 4.159 4.340 -0.002 0.000 0.207 7 L C 2.633 179.451 176.870 -0.086 0.000 1.078 7 L CA 1.335 56.094 54.840 -0.136 0.000 0.749 7 L CB -0.391 41.505 42.059 -0.271 0.000 0.901 7 L HN 0.361 nan 8.230 nan 0.000 0.433 8 E N 0.325 120.479 120.200 -0.076 0.000 2.047 8 E HA -0.211 4.137 4.350 -0.002 0.000 0.191 8 E C 2.164 178.729 176.600 -0.058 0.000 0.987 8 E CA 0.854 57.206 56.400 -0.079 0.000 0.799 8 E CB 0.168 29.832 29.700 -0.060 0.000 0.752 8 E HN 0.250 nan 8.360 nan 0.000 0.449 9 K N 0.486 120.865 120.400 -0.035 0.000 2.034 9 K HA -0.235 4.084 4.320 -0.002 0.000 0.214 9 K C 2.428 179.020 176.600 -0.014 0.000 1.051 9 K CA 1.823 58.097 56.287 -0.021 0.000 0.931 9 K CB -0.356 32.136 32.500 -0.014 0.000 0.715 9 K HN 0.132 nan 8.250 nan 0.000 0.446 10 R N 1.064 121.558 120.500 -0.009 0.000 2.115 10 R HA -0.059 4.280 4.340 -0.002 0.000 0.226 10 R C 2.341 178.653 176.300 0.020 0.000 1.100 10 R CA 0.849 56.954 56.100 0.008 0.000 0.980 10 R CB -0.059 30.253 30.300 0.019 0.000 0.875 10 R HN 0.069 nan 8.270 nan 0.000 0.445 11 R N 0.398 120.890 120.500 -0.014 0.000 2.091 11 R HA -0.141 4.197 4.340 -0.002 0.000 0.238 11 R C 1.270 177.580 176.300 0.016 0.000 1.136 11 R CA 1.853 57.934 56.100 -0.031 0.000 0.959 11 R CB -0.207 29.972 30.300 -0.201 0.000 0.856 11 R HN 0.319 nan 8.270 nan 0.000 0.437 12 N N 0.141 118.839 118.700 -0.002 0.000 2.270 12 N HA -0.082 4.657 4.740 -0.002 0.000 0.181 12 N C 1.465 177.005 175.510 0.049 0.000 1.016 12 N CA 1.185 54.249 53.050 0.024 0.000 0.870 12 N CB -0.097 38.391 38.487 0.002 0.000 0.979 12 N HN 0.292 nan 8.380 nan 0.000 0.431 13 A N 1.392 124.238 122.820 0.042 0.000 1.840 13 A HA -0.020 4.299 4.320 -0.002 0.000 0.214 13 A C 2.016 179.646 177.584 0.077 0.000 1.198 13 A CA 1.150 53.214 52.037 0.045 0.000 0.608 13 A CB -0.492 18.521 19.000 0.022 0.000 0.839 13 A HN 0.365 nan 8.150 nan 0.000 0.443 14 I N -4.398 116.235 120.570 0.106 0.000 3.956 14 I HA 0.240 4.409 4.170 -0.002 0.000 0.333 14 I C -0.337 175.958 176.117 0.296 0.000 1.302 14 I CA 0.211 61.615 61.300 0.174 0.000 1.122 14 I CB -0.600 37.489 38.000 0.147 0.000 1.013 14 I HN 0.260 nan 8.210 nan 0.000 0.405 15 N N 1.612 120.463 118.700 0.252 0.000 2.686 15 N HA -0.206 4.533 4.740 -0.002 0.000 0.261 15 N C -0.066 175.612 175.510 0.279 0.000 1.001 15 N CA 1.339 54.578 53.050 0.315 0.000 0.764 15 N CB -1.413 37.216 38.487 0.236 0.000 0.898 15 N HN 0.689 nan 8.380 nan 0.000 0.544 16 T N -1.658 113.105 114.554 0.349 0.000 2.841 16 T HA 0.620 4.969 4.350 -0.002 0.000 0.296 16 T C 0.041 174.933 174.700 0.320 0.000 1.166 16 T CA -0.271 61.955 62.100 0.209 0.000 1.007 16 T CB 0.877 69.873 68.868 0.214 0.000 1.253 16 T HN 0.462 nan 8.240 nan 0.000 0.511 17 C N 2.521 121.950 119.300 0.215 0.000 3.098 17 C HA 0.656 5.115 4.460 -0.002 0.000 0.265 17 C C 0.157 175.209 174.990 0.102 0.000 1.572 17 C CA -0.829 58.307 59.018 0.197 0.000 1.788 17 C CB -1.908 25.981 27.740 0.249 0.000 2.982 17 C HN 0.663 nan 8.230 nan 0.000 0.532 18 L N 2.248 123.526 121.223 0.092 0.000 2.410 18 L HA 0.446 4.785 4.340 -0.002 0.000 0.273 18 L C 0.035 176.905 176.870 -0.000 0.000 1.144 18 L CA 0.034 54.907 54.840 0.054 0.000 0.863 18 L CB 0.245 42.370 42.059 0.110 0.000 1.140 18 L HN 0.618 nan 8.230 nan 0.000 0.463 19 C N 7.235 126.512 119.300 -0.037 0.000 2.281 19 C HA 0.574 5.032 4.460 -0.002 0.000 0.325 19 C C 0.081 174.991 174.990 -0.133 0.000 1.282 19 C CA -0.974 57.995 59.018 -0.081 0.000 1.640 19 C CB -0.755 26.965 27.740 -0.033 0.000 2.288 19 C HN 0.759 nan 8.230 nan 0.000 0.507 20 I N 6.038 126.450 120.570 -0.264 0.000 2.304 20 I HA 0.349 4.518 4.170 -0.002 0.000 0.291 20 I C 1.156 177.269 176.117 -0.008 0.000 1.018 20 I CA 0.147 61.322 61.300 -0.208 0.000 1.260 20 I CB 1.140 38.921 38.000 -0.366 0.000 1.390 20 I HN 0.877 nan 8.210 nan 0.000 0.475 21 G N 6.888 115.700 108.800 0.020 0.000 2.358 21 G HA2 0.404 4.363 3.960 -0.002 0.000 0.273 21 G HA3 0.404 4.363 3.960 -0.002 0.000 0.273 21 G C -0.764 174.191 174.900 0.093 0.000 1.215 21 G CA -0.298 44.840 45.100 0.064 0.000 0.910 21 G HN 0.429 nan 8.290 nan 0.000 0.467 22 L N 2.620 123.935 121.223 0.153 0.000 2.335 22 L HA 0.502 4.841 4.340 -0.002 0.000 0.268 22 L C -1.013 175.919 176.870 0.103 0.000 1.037 22 L CA -0.779 54.147 54.840 0.144 0.000 0.895 22 L CB 1.277 43.441 42.059 0.176 0.000 1.266 22 L HN 0.280 nan 8.230 nan 0.000 0.439 23 D N 5.973 126.290 120.400 -0.137 0.000 2.502 23 D HA 0.315 4.954 4.640 -0.002 0.000 0.301 23 D C -2.540 173.360 176.300 -0.666 0.000 1.202 23 D CA -1.113 52.476 54.000 -0.684 0.000 0.878 23 D CB 1.052 41.173 40.800 -1.132 0.000 1.062 23 D HN 0.303 nan 8.370 nan 0.000 0.499 24 P HA 0.133 nan 4.420 nan 0.000 0.279 24 P C -0.191 177.032 177.300 -0.128 0.000 1.318 24 P CA -0.435 62.607 63.100 -0.098 0.000 0.819 24 P CB 0.713 32.466 31.700 0.088 0.000 0.927 25 D N 1.019 121.379 120.400 -0.066 0.000 2.398 25 D HA 0.016 4.655 4.640 -0.002 0.000 0.247 25 D C 1.160 177.429 176.300 -0.052 0.000 1.227 25 D CA -0.517 53.532 54.000 0.082 0.000 0.980 25 D CB 0.679 41.583 40.800 0.173 0.000 1.106 25 D HN 0.325 nan 8.370 nan 0.000 0.493 26 E N -0.410 119.820 120.200 0.051 0.000 2.077 26 E HA -0.235 4.114 4.350 -0.002 0.000 0.193 26 E C 1.608 178.172 176.600 -0.059 0.000 0.989 26 E CA 1.146 57.564 56.400 0.031 0.000 0.800 26 E CB 0.096 29.861 29.700 0.109 0.000 0.746 26 E HN 0.409 nan 8.360 nan 0.000 0.452 27 K N 0.532 120.904 120.400 -0.047 0.000 1.991 27 K HA -0.190 4.129 4.320 -0.002 0.000 0.212 27 K C 1.931 178.452 176.600 -0.131 0.000 1.049 27 K CA 1.736 57.984 56.287 -0.065 0.000 0.932 27 K CB -0.206 32.276 32.500 -0.031 0.000 0.717 27 K HN 0.188 nan 8.250 nan 0.000 0.441 28 D N 0.877 121.156 120.400 -0.203 0.000 2.191 28 D HA -0.227 4.411 4.640 -0.002 0.000 0.190 28 D C 1.871 177.837 176.300 -0.557 0.000 1.007 28 D CA 1.297 55.050 54.000 -0.412 0.000 0.865 28 D CB -0.213 40.192 40.800 -0.657 0.000 0.929 28 D HN 0.133 nan 8.370 nan 0.000 0.447 29 I N 1.264 121.529 120.570 -0.510 0.000 2.252 29 I HA -0.165 4.004 4.170 -0.002 0.000 0.245 29 I C 2.316 178.356 176.117 -0.128 0.000 1.102 29 I CA 1.012 62.079 61.300 -0.390 0.000 1.385 29 I CB -1.059 36.682 38.000 -0.433 0.000 1.064 29 I HN 0.092 nan 8.210 nan 0.000 0.414 30 E N 0.540 120.670 120.200 -0.115 0.000 2.051 30 E HA -0.251 4.097 4.350 -0.002 0.000 0.192 30 E C 1.946 178.501 176.600 -0.075 0.000 0.991 30 E CA 1.276 57.627 56.400 -0.082 0.000 0.799 30 E CB -0.194 29.465 29.700 -0.068 0.000 0.748 30 E HN 0.366 nan 8.360 nan 0.000 0.449 31 N N 0.514 119.177 118.700 -0.061 0.000 2.120 31 N HA -0.181 4.558 4.740 -0.002 0.000 0.188 31 N C 1.509 177.048 175.510 0.049 0.000 1.024 31 N CA 0.877 53.915 53.050 -0.020 0.000 0.852 31 N CB -0.251 38.228 38.487 -0.013 0.000 1.003 31 N HN 0.079 nan 8.380 nan 0.000 0.424 32 F N 1.151 121.056 119.950 -0.075 0.000 2.069 32 F HA -0.111 4.415 4.527 -0.002 0.000 0.298 32 F C 2.480 178.318 175.800 0.064 0.000 1.113 32 F CA 1.620 59.648 58.000 0.046 0.000 1.214 32 F CB -0.671 38.429 39.000 0.168 0.000 0.978 32 F HN 0.083 nan 8.300 nan 0.000 0.474 33 M N 0.280 119.865 119.600 -0.025 0.000 2.082 33 M HA -0.304 4.175 4.480 -0.002 0.000 0.258 33 M C 2.376 178.495 176.300 -0.301 0.000 1.069 33 M CA 2.269 57.347 55.300 -0.371 0.000 1.102 33 M CB -0.427 31.747 32.600 -0.710 0.000 1.336 33 M HN 0.240 nan 8.290 nan 0.000 0.404 34 K N 0.089 120.365 120.400 -0.208 0.000 2.009 34 K HA -0.209 4.110 4.320 -0.002 0.000 0.210 34 K C 1.538 178.041 176.600 -0.162 0.000 1.049 34 K CA 2.147 58.337 56.287 -0.162 0.000 0.929 34 K CB -0.123 32.311 32.500 -0.110 0.000 0.714 34 K HN 0.418 nan 8.250 nan 0.000 0.440 35 N N 0.834 119.445 118.700 -0.148 0.000 2.166 35 N HA -0.139 4.600 4.740 -0.002 0.000 0.186 35 N C 1.526 176.901 175.510 -0.225 0.000 1.019 35 N CA 1.042 54.001 53.050 -0.151 0.000 0.856 35 N CB -0.124 38.305 38.487 -0.097 0.000 0.993 35 N HN 0.286 nan 8.380 nan 0.000 0.426 36 E N 1.027 121.045 120.200 -0.302 0.000 2.112 36 E HA -0.023 4.325 4.350 -0.002 0.000 0.190 36 E C 1.718 178.014 176.600 -0.507 0.000 0.979 36 E CA 0.569 56.780 56.400 -0.314 0.000 0.814 36 E CB 0.015 29.552 29.700 -0.271 0.000 0.762 36 E HN 0.412 nan 8.360 nan 0.000 0.460 37 K N 0.786 120.945 120.400 -0.401 0.000 2.057 37 K HA -0.129 4.190 4.320 -0.002 0.000 0.207 37 K C 2.116 178.437 176.600 -0.465 0.000 1.049 37 K CA 0.994 56.957 56.287 -0.539 0.000 0.931 37 K CB -0.013 32.372 32.500 -0.190 0.000 0.714 37 K HN 0.060 nan 8.250 nan 0.000 0.440 38 E N 0.562 120.586 120.200 -0.294 0.000 2.358 38 E HA -0.100 4.249 4.350 -0.002 0.000 0.195 38 E C 0.455 176.936 176.600 -0.199 0.000 1.010 38 E CA 0.622 56.900 56.400 -0.204 0.000 0.856 38 E CB 0.266 29.883 29.700 -0.139 0.000 0.795 38 E HN 0.188 nan 8.360 nan 0.000 0.504 39 N N 1.177 119.729 118.700 -0.247 0.000 2.273 39 N HA 0.000 4.739 4.740 -0.002 0.000 0.231 39 N C -0.389 175.004 175.510 -0.194 0.000 1.134 39 N CA 0.000 52.943 53.050 -0.179 0.000 0.856 39 N CB 0.300 38.709 38.487 -0.130 0.000 1.068 39 N HN 0.087 nan 8.380 nan 0.000 0.510 40 N N 0.838 119.347 118.700 -0.317 0.000 2.754 40 N HA -0.266 4.473 4.740 -0.002 0.000 0.248 40 N C -1.188 174.263 175.510 -0.098 0.000 1.093 40 N CA 0.392 53.295 53.050 -0.245 0.000 0.699 40 N CB -2.062 36.382 38.487 -0.073 0.000 1.016 40 N HN 0.364 nan 8.380 nan 0.000 0.552 41 Y N -2.723 117.548 120.300 -0.048 0.000 3.108 41 Y HA -0.335 4.213 4.550 -0.002 0.000 0.208 41 Y C 1.555 177.417 175.900 -0.064 0.000 1.245 41 Y CA 0.816 58.873 58.100 -0.072 0.000 1.171 41 Y CB -2.192 36.241 38.460 -0.045 0.000 1.331 41 Y HN 0.532 nan 8.280 nan 0.000 0.534 42 N N -0.205 118.514 118.700 0.032 0.000 2.331 42 N HA -0.131 4.607 4.740 -0.002 0.000 0.180 42 N C 1.065 176.613 175.510 0.063 0.000 1.019 42 N CA 1.634 54.713 53.050 0.047 0.000 0.881 42 N CB -0.190 38.317 38.487 0.033 0.000 0.972 42 N HN 0.525 nan 8.380 nan 0.000 0.435 43 N N 1.022 119.745 118.700 0.038 0.000 2.250 43 N HA 0.086 4.825 4.740 -0.002 0.000 0.181 43 N C 1.944 177.546 175.510 0.152 0.000 1.017 43 N CA 0.446 53.556 53.050 0.100 0.000 0.866 43 N CB -0.007 38.473 38.487 -0.011 0.000 0.985 43 N HN 0.315 nan 8.380 nan 0.000 0.429 44 I N 1.572 122.193 120.570 0.085 0.000 2.226 44 I HA -0.226 3.943 4.170 -0.002 0.000 0.245 44 I C 2.128 178.245 176.117 -0.000 0.000 1.100 44 I CA 1.088 62.378 61.300 -0.017 0.000 1.374 44 I CB -0.094 37.764 38.000 -0.237 0.000 1.057 44 I HN 0.056 nan 8.210 nan 0.000 0.413 45 K N 0.927 121.349 120.400 0.038 0.000 2.026 45 K HA -0.193 4.126 4.320 -0.002 0.000 0.208 45 K C 2.146 178.786 176.600 0.067 0.000 1.048 45 K CA 1.374 57.690 56.287 0.049 0.000 0.929 45 K CB -0.161 32.376 32.500 0.061 0.000 0.713 45 K HN 0.274 nan 8.250 nan 0.000 0.439 46 K N 0.752 121.207 120.400 0.091 0.000 2.009 46 K HA -0.143 4.176 4.320 -0.002 0.000 0.210 46 K C 1.917 178.584 176.600 0.112 0.000 1.049 46 K CA 1.536 57.887 56.287 0.106 0.000 0.929 46 K CB -0.205 32.379 32.500 0.140 0.000 0.714 46 K HN 0.123 nan 8.250 nan 0.000 0.440 47 N N 1.227 120.016 118.700 0.149 0.000 2.061 47 N HA -0.182 4.556 4.740 -0.002 0.000 0.193 47 N C 1.879 177.445 175.510 0.095 0.000 1.030 47 N CA 1.255 54.395 53.050 0.150 0.000 0.856 47 N CB -0.447 38.216 38.487 0.294 0.000 1.023 47 N HN 0.149 nan 8.380 nan 0.000 0.424 48 L N 1.173 122.457 121.223 0.102 0.000 2.191 48 L HA -0.107 4.231 4.340 -0.002 0.000 0.212 48 L C 2.144 179.033 176.870 0.031 0.000 1.103 48 L CA 0.972 55.857 54.840 0.075 0.000 0.769 48 L CB -0.264 41.836 42.059 0.068 0.000 0.908 48 L HN 0.156 nan 8.230 nan 0.000 0.438 49 K N -0.101 120.316 120.400 0.028 0.000 2.103 49 K HA -0.098 4.221 4.320 -0.002 0.000 0.207 49 K C 0.535 177.115 176.600 -0.033 0.000 1.048 49 K CA 0.629 56.918 56.287 0.005 0.000 0.930 49 K CB -0.155 32.356 32.500 0.018 0.000 0.716 49 K HN 0.274 nan 8.250 nan 0.000 0.444 50 E N 1.468 121.651 120.200 -0.030 0.000 2.384 50 E HA -0.034 4.315 4.350 -0.002 0.000 0.266 50 E C 0.641 177.111 176.600 -0.218 0.000 1.012 50 E CA 0.326 56.665 56.400 -0.100 0.000 0.901 50 E CB 0.989 30.719 29.700 0.050 0.000 0.967 50 E HN 0.118 nan 8.360 nan 0.000 0.435 51 K N 2.291 122.398 120.400 -0.488 0.000 2.155 51 K HA -0.113 4.205 4.320 -0.002 0.000 0.203 51 K C 1.680 178.062 176.600 -0.363 0.000 1.052 51 K CA 1.005 57.029 56.287 -0.438 0.000 0.948 51 K CB -0.033 32.204 32.500 -0.440 0.000 0.728 51 K HN 0.465 nan 8.250 nan 0.000 0.448 52 Y N 0.723 121.000 120.300 -0.038 0.000 2.293 52 Y HA -0.093 4.456 4.550 -0.002 0.000 0.291 52 Y C 2.087 178.012 175.900 0.042 0.000 1.137 52 Y CA 0.232 58.297 58.100 -0.059 0.000 1.202 52 Y CB -0.669 37.609 38.460 -0.303 0.000 0.990 52 Y HN -0.020 nan 8.280 nan 0.000 0.537 53 I N 1.039 121.716 120.570 0.178 0.000 2.462 53 I HA -0.379 3.790 4.170 -0.002 0.000 0.259 53 I C 1.044 177.174 176.117 0.022 0.000 1.156 53 I CA 1.448 62.713 61.300 -0.058 0.000 1.417 53 I CB -0.181 37.687 38.000 -0.221 0.000 1.088 53 I HN 0.342 nan 8.210 nan 0.000 0.442 54 N N 1.261 119.978 118.700 0.029 0.000 2.515 54 N HA -0.051 4.687 4.740 -0.002 0.000 0.191 54 N C 0.465 176.007 175.510 0.053 0.000 1.182 54 N CA 0.510 53.580 53.050 0.034 0.000 0.879 54 N CB -0.152 38.338 38.487 0.005 0.000 0.984 54 N HN 0.487 nan 8.380 nan 0.000 0.453 55 N N -0.619 118.130 118.700 0.081 0.000 2.159 55 N HA 0.016 4.755 4.740 -0.002 0.000 0.217 55 N C 0.259 175.822 175.510 0.088 0.000 1.223 55 N CA -0.127 52.972 53.050 0.082 0.000 0.896 55 N CB 1.022 39.566 38.487 0.095 0.000 1.064 55 N HN 0.012 nan 8.380 nan 0.000 0.518 56 V N -1.419 118.563 119.914 0.113 0.000 3.051 56 V HA 0.290 4.409 4.120 -0.002 0.000 0.306 56 V C 1.201 177.346 176.094 0.085 0.000 1.083 56 V CA -0.038 62.334 62.300 0.120 0.000 1.104 56 V CB 1.345 33.281 31.823 0.188 0.000 1.027 56 V HN -0.021 nan 8.190 nan 0.000 0.483 57 S N 2.152 117.888 115.700 0.061 0.000 2.439 57 S HA 0.368 4.836 4.470 -0.002 0.000 0.224 57 S C 0.617 175.260 174.600 0.072 0.000 1.029 57 S CA 0.532 58.755 58.200 0.039 0.000 0.946 57 S CB -0.367 62.821 63.200 -0.020 0.000 0.797 57 S HN 0.671 nan 8.310 nan 0.000 0.504 58 I N 1.567 122.206 120.570 0.115 0.000 2.389 58 I HA 0.316 4.485 4.170 -0.002 0.000 0.288 58 I C -0.535 175.682 176.117 0.166 0.000 0.999 58 I CA -0.725 60.650 61.300 0.125 0.000 1.129 58 I CB 1.518 39.605 38.000 0.144 0.000 1.288 58 I HN -0.076 nan 8.210 nan 0.000 0.444 59 K N 3.637 124.075 120.400 0.062 0.000 3.156 59 K HA -0.253 4.066 4.320 -0.002 0.000 0.266 59 K C 1.136 177.843 176.600 0.179 0.000 0.966 59 K CA 0.560 56.883 56.287 0.060 0.000 0.719 59 K CB -0.995 31.435 32.500 -0.117 0.000 1.333 59 K HN 0.617 nan 8.250 nan 0.000 0.468 60 K N 0.774 121.262 120.400 0.146 0.000 2.059 60 K HA -0.240 4.079 4.320 -0.002 0.000 0.212 60 K C 0.911 177.598 176.600 0.146 0.000 1.050 60 K CA 2.380 58.754 56.287 0.145 0.000 0.927 60 K CB -0.024 32.537 32.500 0.102 0.000 0.714 60 K HN 0.383 nan 8.250 nan 0.000 0.447 61 D N -0.186 120.284 120.400 0.116 0.000 2.347 61 D HA -0.050 4.588 4.640 -0.002 0.000 0.215 61 D C 1.475 177.856 176.300 0.135 0.000 0.976 61 D CA 0.428 54.492 54.000 0.106 0.000 0.884 61 D CB 0.203 41.044 40.800 0.069 0.000 0.915 61 D HN 0.169 nan 8.370 nan 0.000 0.526 62 I N 0.229 120.906 120.570 0.177 0.000 2.333 62 I HA -0.119 4.050 4.170 -0.002 0.000 0.246 62 I C 2.070 178.429 176.117 0.403 0.000 1.106 62 I CA 0.915 62.361 61.300 0.244 0.000 1.411 62 I CB -0.734 37.423 38.000 0.262 0.000 1.082 62 I HN 0.122 nan 8.210 nan 0.000 0.420 63 L N -0.402 121.057 121.223 0.394 0.000 2.093 63 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 63 L C 2.295 179.415 176.870 0.415 0.000 1.085 63 L CA 0.564 55.634 54.840 0.384 0.000 0.755 63 L CB -0.533 41.621 42.059 0.157 0.000 0.904 63 L HN 0.179 nan 8.230 nan 0.000 0.435 64 L N 0.185 121.568 121.223 0.267 0.000 2.376 64 L HA -0.022 4.317 4.340 -0.002 0.000 0.219 64 L C 1.213 178.181 176.870 0.164 0.000 1.133 64 L CA 1.201 56.154 54.840 0.189 0.000 0.816 64 L CB -0.884 41.248 42.059 0.121 0.000 0.933 64 L HN 0.210 nan 8.230 nan 0.000 0.449 65 K N -0.251 120.258 120.400 0.182 0.000 2.219 65 K HA 0.318 4.636 4.320 -0.002 0.000 0.258 65 K C 0.397 177.024 176.600 0.046 0.000 1.008 65 K CA -0.266 56.070 56.287 0.082 0.000 0.928 65 K CB 0.727 33.245 32.500 0.030 0.000 0.983 65 K HN 0.087 nan 8.250 nan 0.000 0.484 66 A N 3.353 126.149 122.820 -0.041 0.000 2.477 66 A HA 0.124 4.443 4.320 -0.002 0.000 0.246 66 A C -1.498 175.929 177.584 -0.262 0.000 1.078 66 A CA -1.111 50.865 52.037 -0.102 0.000 0.770 66 A CB -0.091 18.860 19.000 -0.081 0.000 1.011 66 A HN 0.550 nan 8.150 nan 0.000 0.494 67 P HA -0.164 nan 4.420 nan 0.000 0.218 67 P C 0.297 177.200 177.300 -0.662 0.000 1.149 67 P CA 1.644 64.325 63.100 -0.699 0.000 0.817 67 P CB -0.011 31.123 31.700 -0.944 0.000 0.785 68 D N -0.255 119.864 120.400 -0.468 0.000 2.117 68 D HA -0.150 4.488 4.640 -0.002 0.000 0.197 68 D C 1.842 178.049 176.300 -0.154 0.000 0.987 68 D CA 0.956 54.836 54.000 -0.200 0.000 0.829 68 D CB -0.783 39.983 40.800 -0.056 0.000 0.961 68 D HN 0.084 nan 8.370 nan 0.000 0.460 69 N N 0.340 118.937 118.700 -0.172 0.000 2.309 69 N HA -0.079 4.660 4.740 -0.002 0.000 0.182 69 N C 1.612 177.028 175.510 -0.158 0.000 1.018 69 N CA 0.437 53.409 53.050 -0.129 0.000 0.876 69 N CB 0.011 38.438 38.487 -0.100 0.000 0.972 69 N HN 0.199 nan 8.380 nan 0.000 0.434 70 I N 0.822 121.224 120.570 -0.281 0.000 2.142 70 I HA -0.191 3.977 4.170 -0.002 0.000 0.240 70 I C 2.317 178.356 176.117 -0.130 0.000 1.078 70 I CA 0.740 61.856 61.300 -0.306 0.000 1.343 70 I CB -1.010 36.547 38.000 -0.739 0.000 1.046 70 I HN 0.053 nan 8.210 nan 0.000 0.405 71 I N 1.020 121.543 120.570 -0.077 0.000 2.315 71 I HA -0.225 3.944 4.170 -0.002 0.000 0.248 71 I C 2.684 178.801 176.117 -0.000 0.000 1.117 71 I CA 1.516 62.822 61.300 0.011 0.000 1.404 71 I CB -0.383 37.653 38.000 0.059 0.000 1.071 71 I HN 0.084 nan 8.210 nan 0.000 0.419 72 R N 0.197 120.685 120.500 -0.019 0.000 2.062 72 R HA -0.023 4.316 4.340 -0.002 0.000 0.229 72 R C 1.996 178.288 176.300 -0.013 0.000 1.128 72 R CA 1.668 57.761 56.100 -0.011 0.000 0.960 72 R CB -0.317 29.974 30.300 -0.015 0.000 0.855 72 R HN 0.475 nan 8.270 nan 0.000 0.432 73 E N -0.222 119.963 120.200 -0.026 0.000 2.364 73 E HA 0.021 4.369 4.350 -0.002 0.000 0.196 73 E C 0.146 176.739 176.600 -0.011 0.000 0.990 73 E CA 0.352 56.740 56.400 -0.019 0.000 0.886 73 E CB 0.679 30.363 29.700 -0.027 0.000 0.866 73 E HN 0.159 nan 8.360 nan 0.000 0.493 74 E N 1.298 121.489 120.200 -0.015 0.000 4.052 74 E HA 0.034 4.383 4.350 -0.002 0.000 0.219 74 E C 0.512 177.131 176.600 0.033 0.000 1.166 74 E CA -0.019 56.384 56.400 0.005 0.000 1.338 74 E CB 0.838 30.534 29.700 -0.007 0.000 1.212 74 E HN 0.195 nan 8.360 nan 0.000 0.432 75 K N 0.072 120.493 120.400 0.035 0.000 2.360 75 K HA -0.093 4.226 4.320 -0.002 0.000 0.201 75 K C 1.418 178.068 176.600 0.082 0.000 1.046 75 K CA 1.703 58.023 56.287 0.056 0.000 0.945 75 K CB 0.134 32.657 32.500 0.038 0.000 0.750 75 K HN 0.066 nan 8.250 nan 0.000 0.464 76 S N 0.051 115.797 115.700 0.077 0.000 2.501 76 S HA 0.053 4.522 4.470 -0.002 0.000 0.220 76 S C 1.093 175.778 174.600 0.143 0.000 0.997 76 S CA -0.042 58.212 58.200 0.091 0.000 0.919 76 S CB 0.207 63.442 63.200 0.057 0.000 0.778 76 S HN 0.322 nan 8.310 nan 0.000 0.523 77 E N 1.062 121.358 120.200 0.160 0.000 2.476 77 E HA 0.172 4.521 4.350 -0.002 0.000 0.196 77 E C 1.359 178.176 176.600 0.362 0.000 1.029 77 E CA -0.036 56.515 56.400 0.251 0.000 0.896 77 E CB 0.080 29.901 29.700 0.201 0.000 1.012 77 E HN 0.777 nan 8.360 nan 0.000 0.475 78 E N 0.461 120.850 120.200 0.313 0.000 2.051 78 E HA -0.194 4.154 4.350 -0.002 0.000 0.192 78 E C 1.637 178.586 176.600 0.581 0.000 0.991 78 E CA 0.837 57.487 56.400 0.416 0.000 0.799 78 E CB -0.073 29.806 29.700 0.298 0.000 0.748 78 E HN 0.177 nan 8.360 nan 0.000 0.449 79 F N 0.625 120.767 119.950 0.320 0.000 2.102 79 F HA -0.201 4.325 4.527 -0.002 0.000 0.298 79 F C 2.023 178.050 175.800 0.378 0.000 1.105 79 F CA 1.707 59.871 58.000 0.273 0.000 1.239 79 F CB -0.599 38.468 39.000 0.112 0.000 0.991 79 F HN 0.124 nan 8.300 nan 0.000 0.474 80 F N -0.178 119.933 119.950 0.268 0.000 2.091 80 F HA -0.300 4.226 4.527 -0.003 0.000 0.299 80 F C 2.322 178.181 175.800 0.099 0.000 1.103 80 F CA 2.249 60.334 58.000 0.142 0.000 1.228 80 F CB -1.226 37.878 39.000 0.174 0.000 0.984 80 F HN 0.167 nan 8.300 nan 0.000 0.477 81 Y N -0.360 120.000 120.300 0.100 0.000 2.145 81 Y HA -0.254 4.294 4.550 -0.002 0.000 0.286 81 Y C 2.063 177.906 175.900 -0.095 0.000 1.145 81 Y CA 2.217 60.297 58.100 -0.033 0.000 1.148 81 Y CB -0.831 37.641 38.460 0.020 0.000 0.981 81 Y HN 0.094 nan 8.280 nan 0.000 0.507 82 F N -1.417 118.655 119.950 0.203 0.000 2.293 82 F HA -0.114 4.412 4.527 -0.001 0.000 0.297 82 F C 2.341 178.189 175.800 0.080 0.000 1.089 82 F CA 1.237 59.370 58.000 0.221 0.000 1.377 82 F CB -0.789 38.355 39.000 0.240 0.000 1.051 82 F HN 0.115 nan 8.300 nan 0.000 0.511 83 F N 0.823 120.615 119.950 -0.264 0.000 2.051 83 F HA -0.305 4.221 4.527 -0.002 0.000 0.296 83 F C 2.375 177.924 175.800 -0.418 0.000 1.122 83 F CA 1.693 59.425 58.000 -0.447 0.000 1.201 83 F CB -0.387 38.148 39.000 -0.776 0.000 0.978 83 F HN -0.054 nan 8.300 nan 0.000 0.472 84 N N -0.923 117.454 118.700 -0.538 0.000 2.120 84 N HA -0.235 4.503 4.740 -0.002 0.000 0.188 84 N C 1.822 176.646 175.510 -1.142 0.000 1.024 84 N CA 1.091 53.539 53.050 -1.004 0.000 0.852 84 N CB -0.151 37.510 38.487 -1.376 0.000 1.003 84 N HN 0.294 nan 8.380 nan 0.000 0.424 85 H N -1.067 117.577 119.070 -0.710 0.000 2.457 85 H HA -0.114 4.440 4.556 -0.002 0.000 0.294 85 H C 1.634 176.761 175.328 -0.334 0.000 1.064 85 H CA 0.951 56.725 56.048 -0.457 0.000 1.330 85 H CB -0.207 29.352 29.762 -0.338 0.000 1.395 85 H HN 0.348 nan 8.280 nan 0.000 0.541 86 F N 0.962 120.591 119.950 -0.536 0.000 2.186 86 F HA -0.199 4.327 4.527 -0.001 0.000 0.299 86 F C 2.380 177.976 175.800 -0.340 0.000 1.090 86 F CA 0.945 58.424 58.000 -0.868 0.000 1.307 86 F CB -0.484 38.080 39.000 -0.727 0.000 1.019 86 F HN 0.063 nan 8.300 nan 0.000 0.489 87 C N 0.226 119.378 119.300 -0.246 0.000 2.425 87 C HA -0.157 4.302 4.460 -0.002 0.000 0.277 87 C C 2.645 177.483 174.990 -0.253 0.000 1.280 87 C CA 0.422 59.282 59.018 -0.263 0.000 1.744 87 C CB -1.671 25.976 27.740 -0.154 0.000 1.989 87 C HN 0.464 nan 8.230 nan 0.000 0.491 88 F N 0.484 120.205 119.950 -0.381 0.000 2.134 88 F HA -0.091 4.434 4.527 -0.002 0.000 0.299 88 F C 2.364 178.023 175.800 -0.235 0.000 1.097 88 F CA 1.219 58.954 58.000 -0.442 0.000 1.264 88 F CB -1.763 36.936 39.000 -0.501 0.000 1.001 88 F HN 0.343 nan 8.300 nan 0.000 0.479 89 Y N 0.779 121.007 120.300 -0.120 0.000 2.145 89 Y HA -0.213 4.335 4.550 -0.002 0.000 0.286 89 Y C 2.192 177.979 175.900 -0.188 0.000 1.145 89 Y CA 1.356 59.377 58.100 -0.131 0.000 1.148 89 Y CB -0.614 37.716 38.460 -0.218 0.000 0.981 89 Y HN -0.072 nan 8.280 nan 0.000 0.507 90 I N 0.377 120.562 120.570 -0.643 0.000 2.252 90 I HA -0.273 3.895 4.170 -0.002 0.000 0.245 90 I C 2.533 178.493 176.117 -0.263 0.000 1.102 90 I CA 1.370 62.300 61.300 -0.617 0.000 1.385 90 I CB -1.226 36.430 38.000 -0.573 0.000 1.064 90 I HN 0.344 nan 8.210 nan 0.000 0.414 91 I N 0.974 121.411 120.570 -0.221 0.000 2.142 91 I HA -0.305 3.864 4.170 -0.002 0.000 0.240 91 I C 2.271 178.396 176.117 0.014 0.000 1.078 91 I CA 1.220 62.419 61.300 -0.167 0.000 1.343 91 I CB -0.442 37.438 38.000 -0.201 0.000 1.046 91 I HN 0.246 nan 8.210 nan 0.000 0.405 92 N N 0.549 119.279 118.700 0.050 0.000 2.166 92 N HA -0.178 4.560 4.740 -0.002 0.000 0.186 92 N C 1.756 177.292 175.510 0.044 0.000 1.019 92 N CA 1.172 54.279 53.050 0.095 0.000 0.856 92 N CB -0.278 38.290 38.487 0.136 0.000 0.993 92 N HN 0.350 nan 8.380 nan 0.000 0.426 93 E N -0.292 119.895 120.200 -0.022 0.000 2.152 93 E HA -0.051 4.298 4.350 -0.002 0.000 0.192 93 E C 1.529 178.145 176.600 0.026 0.000 0.983 93 E CA 1.227 57.609 56.400 -0.030 0.000 0.818 93 E CB -0.078 29.508 29.700 -0.191 0.000 0.758 93 E HN 0.588 nan 8.360 nan 0.000 0.467 94 T N -2.295 112.302 114.554 0.071 0.000 3.043 94 T HA -0.005 4.344 4.350 -0.002 0.000 0.272 94 T C 1.186 175.979 174.700 0.154 0.000 0.990 94 T CA 0.295 62.489 62.100 0.157 0.000 0.897 94 T CB -0.337 68.637 68.868 0.177 0.000 1.111 94 T HN 0.097 nan 8.240 nan 0.000 0.529 95 N N 3.074 121.881 118.700 0.178 0.000 2.223 95 N HA -0.208 4.530 4.740 -0.002 0.000 0.185 95 N C 1.685 177.180 175.510 -0.025 0.000 1.016 95 N CA 1.352 54.523 53.050 0.202 0.000 0.863 95 N CB -0.566 38.058 38.487 0.229 0.000 0.983 95 N HN 0.649 nan 8.380 nan 0.000 0.429 96 K N -0.527 119.754 120.400 -0.198 0.000 2.280 96 K HA -0.191 4.128 4.320 -0.002 0.000 0.202 96 K C 0.699 177.041 176.600 -0.430 0.000 1.047 96 K CA 1.245 57.310 56.287 -0.371 0.000 0.942 96 K CB -0.446 31.706 32.500 -0.580 0.000 0.739 96 K HN 0.440 nan 8.250 nan 0.000 0.457 97 Y N 0.735 120.935 120.300 -0.166 0.000 2.458 97 Y HA 0.348 4.896 4.550 -0.002 0.000 0.256 97 Y C 0.634 176.535 175.900 0.001 0.000 1.159 97 Y CA -0.730 57.255 58.100 -0.191 0.000 1.261 97 Y CB 0.752 39.109 38.460 -0.172 0.000 1.119 97 Y HN 0.087 nan 8.280 nan 0.000 0.524 98 A N 1.061 123.888 122.820 0.011 0.000 2.252 98 A HA 0.285 4.604 4.320 -0.002 0.000 0.309 98 A C 0.879 178.426 177.584 -0.062 0.000 1.285 98 A CA -0.455 51.487 52.037 -0.157 0.000 0.900 98 A CB 0.507 19.128 19.000 -0.630 0.000 1.157 98 A HN 0.546 nan 8.150 nan 0.000 0.536 99 L N 2.021 123.246 121.223 0.003 0.000 2.056 99 L HA 0.011 4.350 4.340 -0.002 0.000 0.207 99 L C 1.090 177.976 176.870 0.025 0.000 1.078 99 L CA 2.038 56.904 54.840 0.043 0.000 0.749 99 L CB 0.188 42.295 42.059 0.080 0.000 0.901 99 L HN 0.766 nan 8.230 nan 0.000 0.433 100 T N -2.301 112.233 114.554 -0.034 0.000 2.843 100 T HA 0.407 4.755 4.350 -0.002 0.000 0.302 100 T C -1.557 173.055 174.700 -0.147 0.000 1.232 100 T CA -0.583 61.535 62.100 0.031 0.000 1.009 100 T CB 1.265 70.238 68.868 0.174 0.000 1.254 100 T HN -0.071 nan 8.240 nan 0.000 0.504 101 F N 1.980 121.949 119.950 0.032 0.000 2.520 101 F HA 0.625 5.151 4.527 -0.002 0.000 0.322 101 F C 0.191 175.987 175.800 -0.007 0.000 1.103 101 F CA -0.804 57.189 58.000 -0.012 0.000 0.926 101 F CB 2.016 40.968 39.000 -0.080 0.000 1.154 101 F HN 0.349 nan 8.300 nan 0.000 0.453 102 K N 4.087 124.611 120.400 0.207 0.000 2.376 102 K HA 0.641 4.959 4.320 -0.002 0.000 0.257 102 K C -1.513 175.207 176.600 0.201 0.000 0.939 102 K CA -0.777 55.613 56.287 0.172 0.000 0.809 102 K CB 1.142 33.715 32.500 0.121 0.000 1.121 102 K HN 0.569 nan 8.250 nan 0.000 0.425 103 M N 3.218 122.960 119.600 0.236 0.000 2.227 103 M HA 0.278 4.757 4.480 -0.002 0.000 0.335 103 M C -0.383 176.160 176.300 0.405 0.000 1.053 103 M CA -0.616 54.881 55.300 0.328 0.000 0.973 103 M CB 1.455 34.232 32.600 0.295 0.000 1.623 103 M HN 0.411 nan 8.290 nan 0.000 0.434 104 N N 2.028 121.017 118.700 0.481 0.000 2.422 104 N HA 0.069 4.808 4.740 -0.002 0.000 0.264 104 N C 0.523 176.450 175.510 0.695 0.000 1.063 104 N CA 0.087 53.462 53.050 0.542 0.000 0.959 104 N CB 0.506 39.346 38.487 0.589 0.000 1.087 104 N HN 0.683 nan 8.380 nan 0.000 0.483 105 F N 4.542 124.733 119.950 0.400 0.000 2.192 105 F HA -0.224 4.302 4.527 -0.002 0.000 0.301 105 F C 2.059 178.075 175.800 0.360 0.000 1.079 105 F CA 1.808 60.033 58.000 0.375 0.000 1.303 105 F CB -0.047 39.078 39.000 0.209 0.000 1.024 105 F HN 0.665 nan 8.300 nan 0.000 0.494 106 A N 0.163 123.137 122.820 0.256 0.000 1.892 106 A HA -0.253 4.066 4.320 -0.002 0.000 0.218 106 A C 2.045 179.467 177.584 -0.268 0.000 1.188 106 A CA 2.039 54.036 52.037 -0.067 0.000 0.631 106 A CB -1.654 17.238 19.000 -0.181 0.000 0.822 106 A HN 0.451 nan 8.150 nan 0.000 0.447 107 F N -2.352 117.583 119.950 -0.024 0.000 2.546 107 F HA -0.061 4.465 4.527 -0.003 0.000 0.298 107 F C 1.649 177.273 175.800 -0.293 0.000 1.120 107 F CA 0.920 58.804 58.000 -0.194 0.000 1.456 107 F CB -0.305 38.556 39.000 -0.231 0.000 1.088 107 F HN 0.304 nan 8.300 nan 0.000 0.572 108 Y N -2.093 118.258 120.300 0.084 0.000 2.458 108 Y HA 0.172 4.721 4.550 -0.002 0.000 0.254 108 Y C 1.836 177.688 175.900 -0.080 0.000 1.120 108 Y CA -0.067 58.103 58.100 0.117 0.000 1.282 108 Y CB 0.107 38.577 38.460 0.017 0.000 1.109 108 Y HN 0.008 nan 8.280 nan 0.000 0.526 109 I N 0.660 121.097 120.570 -0.221 0.000 3.939 109 I HA 0.129 4.298 4.170 -0.002 0.000 0.313 109 I C -1.117 174.867 176.117 -0.221 0.000 1.274 109 I CA -0.464 60.690 61.300 -0.242 0.000 1.301 109 I CB -0.352 37.415 38.000 -0.389 0.000 1.105 109 I HN -0.152 nan 8.210 nan 0.000 0.427 110 P HA -0.085 nan 4.420 nan 0.000 0.239 110 P C 0.254 177.284 177.300 -0.449 0.000 1.184 110 P CA 1.273 64.086 63.100 -0.478 0.000 0.760 110 P CB -0.242 31.094 31.700 -0.606 0.000 0.884 111 Y N -0.561 119.768 120.300 0.048 0.000 2.467 111 Y HA 0.467 5.016 4.550 -0.003 0.000 0.250 111 Y C 1.743 177.680 175.900 0.062 0.000 1.155 111 Y CA 0.110 58.229 58.100 0.032 0.000 1.249 111 Y CB -0.219 38.287 38.460 0.078 0.000 1.146 111 Y HN 0.055 nan 8.280 nan 0.000 0.524 112 G N 0.279 109.160 108.800 0.134 0.000 2.512 112 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.210 112 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.210 112 G C 1.051 176.040 174.900 0.150 0.000 1.295 112 G CA -0.136 45.032 45.100 0.115 0.000 0.934 112 G HN 0.424 nan 8.290 nan 0.000 0.554 113 S N -1.002 114.772 115.700 0.124 0.000 2.423 113 S HA -0.157 4.311 4.470 -0.002 0.000 0.238 113 S C 2.386 177.106 174.600 0.199 0.000 1.028 113 S CA 2.589 60.866 58.200 0.129 0.000 1.000 113 S CB -0.374 62.879 63.200 0.088 0.000 0.797 113 S HN 2.000 nan 8.310 nan 0.000 0.487 114 V N 2.372 122.450 119.914 0.273 0.000 2.453 114 V HA 0.095 4.214 4.120 -0.002 0.000 0.247 114 V C 2.366 178.716 176.094 0.426 0.000 1.048 114 V CA 1.935 64.457 62.300 0.370 0.000 1.049 114 V CB -1.163 30.937 31.823 0.462 0.000 0.672 114 V HN 0.582 nan 8.190 nan 0.000 0.457 115 G N -0.150 108.944 108.800 0.490 0.000 2.471 115 G HA2 -0.127 3.831 3.960 -0.002 0.000 0.219 115 G HA3 -0.127 3.831 3.960 -0.002 0.000 0.219 115 G C 1.371 176.430 174.900 0.266 0.000 1.125 115 G CA 0.898 46.270 45.100 0.454 0.000 0.775 115 G HN 0.491 nan 8.290 nan 0.000 0.548 116 I N 1.133 121.851 120.570 0.246 0.000 2.703 116 I HA 0.016 4.184 4.170 -0.002 0.000 0.259 116 I C 1.825 178.090 176.117 0.245 0.000 1.151 116 I CA 0.549 61.991 61.300 0.237 0.000 1.470 116 I CB -0.581 37.552 38.000 0.222 0.000 1.112 116 I HN 0.039 nan 8.210 nan 0.000 0.437 117 D N 1.195 121.742 120.400 0.244 0.000 2.117 117 D HA -0.122 4.517 4.640 -0.002 0.000 0.197 117 D C 2.412 178.855 176.300 0.239 0.000 0.987 117 D CA 1.062 55.225 54.000 0.273 0.000 0.829 117 D CB -0.040 40.935 40.800 0.292 0.000 0.961 117 D HN 0.130 nan 8.370 nan 0.000 0.460 118 V N 0.999 120.970 119.914 0.096 0.000 2.427 118 V HA -0.189 3.930 4.120 -0.002 0.000 0.248 118 V C 2.433 178.428 176.094 -0.165 0.000 1.051 118 V CA 0.876 63.027 62.300 -0.247 0.000 1.048 118 V CB -0.399 30.961 31.823 -0.771 0.000 0.666 118 V HN 0.117 nan 8.190 nan 0.000 0.456 119 L N 0.569 121.743 121.223 -0.082 0.000 1.994 119 L HA -0.129 4.209 4.340 -0.002 0.000 0.208 119 L C 2.435 179.314 176.870 0.015 0.000 1.071 119 L CA 2.213 56.954 54.840 -0.165 0.000 0.745 119 L CB -0.850 41.091 42.059 -0.195 0.000 0.892 119 L HN 0.259 nan 8.230 nan 0.000 0.431 120 K N 0.406 120.830 120.400 0.039 0.000 2.013 120 K HA -0.281 4.037 4.320 -0.002 0.000 0.225 120 K C 1.894 178.503 176.600 0.015 0.000 1.056 120 K CA 2.421 58.692 56.287 -0.027 0.000 0.971 120 K CB -0.879 31.629 32.500 0.013 0.000 0.731 120 K HN 0.425 nan 8.250 nan 0.000 0.450 121 N N -0.082 118.644 118.700 0.043 0.000 2.205 121 N HA -0.131 4.608 4.740 -0.002 0.000 0.186 121 N C 1.813 177.411 175.510 0.146 0.000 1.015 121 N CA 1.400 54.504 53.050 0.091 0.000 0.862 121 N CB -0.414 38.118 38.487 0.075 0.000 0.986 121 N HN 0.089 nan 8.380 nan 0.000 0.429 122 V N 0.664 120.611 119.914 0.055 0.000 2.261 122 V HA -0.208 3.910 4.120 -0.002 0.000 0.246 122 V C 1.909 178.027 176.094 0.039 0.000 1.047 122 V CA 1.444 63.769 62.300 0.042 0.000 1.015 122 V CB -0.654 31.129 31.823 -0.067 0.000 0.642 122 V HN 0.104 nan 8.190 nan 0.000 0.446 123 F N 0.516 120.417 119.950 -0.082 0.000 2.171 123 F HA -0.136 4.390 4.527 -0.002 0.000 0.300 123 F C 2.244 178.025 175.800 -0.032 0.000 1.090 123 F CA 1.648 59.600 58.000 -0.079 0.000 1.293 123 F CB -0.612 38.289 39.000 -0.164 0.000 1.013 123 F HN 0.207 nan 8.300 nan 0.000 0.486 124 D N -0.929 119.549 120.400 0.130 0.000 2.092 124 D HA -0.263 4.375 4.640 -0.002 0.000 0.193 124 D C 2.046 178.426 176.300 0.134 0.000 0.994 124 D CA 1.443 55.496 54.000 0.088 0.000 0.828 124 D CB -0.827 40.012 40.800 0.065 0.000 0.963 124 D HN 0.267 nan 8.370 nan 0.000 0.450 125 Y N 0.880 121.185 120.300 0.008 0.000 2.207 125 Y HA -0.127 4.422 4.550 -0.002 0.000 0.287 125 Y C 2.171 177.982 175.900 -0.147 0.000 1.156 125 Y CA 1.237 59.295 58.100 -0.070 0.000 1.182 125 Y CB -0.255 38.171 38.460 -0.056 0.000 0.979 125 Y HN -0.044 nan 8.280 nan 0.000 0.521 126 L N -1.982 119.184 121.223 -0.095 0.000 2.179 126 L HA -0.171 4.167 4.340 -0.002 0.000 0.208 126 L C 2.070 178.864 176.870 -0.127 0.000 1.096 126 L CA 1.012 55.731 54.840 -0.202 0.000 0.779 126 L CB -0.657 41.261 42.059 -0.236 0.000 0.922 126 L HN 0.208 nan 8.230 nan 0.000 0.443 127 Y N 0.852 121.067 120.300 -0.141 0.000 2.242 127 Y HA -0.200 4.348 4.550 -0.002 0.000 0.291 127 Y C 2.578 178.400 175.900 -0.130 0.000 1.137 127 Y CA 1.325 59.370 58.100 -0.092 0.000 1.181 127 Y CB 0.241 38.680 38.460 -0.035 0.000 0.989 127 Y HN 0.084 nan 8.280 nan 0.000 0.527 128 E N 0.320 120.515 120.200 -0.008 0.000 2.150 128 E HA -0.127 4.222 4.350 -0.002 0.000 0.193 128 E C 1.908 178.310 176.600 -0.330 0.000 0.985 128 E CA 1.039 57.372 56.400 -0.111 0.000 0.814 128 E CB -0.254 29.401 29.700 -0.076 0.000 0.752 128 E HN 0.531 nan 8.360 nan 0.000 0.466 129 L N 0.383 121.302 121.223 -0.506 0.000 2.591 129 L HA 0.044 4.383 4.340 -0.002 0.000 0.228 129 L C 0.440 177.113 176.870 -0.329 0.000 1.133 129 L CA -0.084 54.410 54.840 -0.576 0.000 0.880 129 L CB -0.254 41.366 42.059 -0.731 0.000 1.033 129 L HN 0.086 nan 8.230 nan 0.000 0.450 130 N N 0.938 119.468 118.700 -0.284 0.000 2.727 130 N HA -0.236 4.503 4.740 -0.002 0.000 0.249 130 N C -0.414 175.022 175.510 -0.123 0.000 1.048 130 N CA 0.464 53.376 53.050 -0.229 0.000 0.714 130 N CB -1.116 37.247 38.487 -0.206 0.000 0.959 130 N HN 0.312 nan 8.380 nan 0.000 0.544 131 I N 0.209 120.724 120.570 -0.091 0.000 2.365 131 I HA 0.320 4.489 4.170 -0.002 0.000 0.291 131 I C -1.770 174.392 176.117 0.076 0.000 1.004 131 I CA -2.127 59.186 61.300 0.021 0.000 1.311 131 I CB 1.164 39.224 38.000 0.100 0.000 1.401 131 I HN -0.007 nan 8.210 nan 0.000 0.491 132 P HA 0.044 nan 4.420 nan 0.000 0.265 132 P C -0.655 176.787 177.300 0.236 0.000 1.193 132 P CA -0.005 63.264 63.100 0.282 0.000 0.765 132 P CB 0.380 32.341 31.700 0.434 0.000 0.823 133 T N 0.975 115.623 114.554 0.156 0.000 2.888 133 T HA 0.753 5.102 4.350 -0.002 0.000 0.284 133 T C -0.125 174.643 174.700 0.112 0.000 1.017 133 T CA -0.807 61.332 62.100 0.064 0.000 1.022 133 T CB 0.866 69.690 68.868 -0.073 0.000 1.013 133 T HN 0.128 nan 8.240 nan 0.000 0.465 134 I N 2.458 123.130 120.570 0.170 0.000 2.436 134 I HA 0.362 4.531 4.170 -0.002 0.000 0.289 134 I C -0.863 175.417 176.117 0.270 0.000 1.010 134 I CA -1.171 60.260 61.300 0.219 0.000 1.098 134 I CB 1.950 40.105 38.000 0.257 0.000 1.266 134 I HN 0.473 nan 8.210 nan 0.000 0.434 135 L N 6.038 127.423 121.223 0.270 0.000 2.268 135 L HA 0.351 4.690 4.340 -0.002 0.000 0.289 135 L C -0.180 176.790 176.870 0.167 0.000 1.064 135 L CA 0.086 55.078 54.840 0.254 0.000 0.824 135 L CB 0.398 42.476 42.059 0.031 0.000 1.202 135 L HN 0.438 nan 8.230 nan 0.000 0.433 136 D N 5.154 125.684 120.400 0.217 0.000 2.352 136 D HA 0.129 4.767 4.640 -0.002 0.000 0.245 136 D C 0.311 176.732 176.300 0.201 0.000 1.224 136 D CA 0.371 54.486 54.000 0.192 0.000 0.879 136 D CB 0.804 41.727 40.800 0.205 0.000 1.057 136 D HN 0.731 nan 8.370 nan 0.000 0.491 137 M N 2.189 121.851 119.600 0.103 0.000 2.109 137 M HA 0.067 4.546 4.480 -0.002 0.000 0.372 137 M C -0.292 175.973 176.300 -0.059 0.000 0.840 137 M CA -0.174 55.142 55.300 0.027 0.000 1.128 137 M CB 0.399 32.918 32.600 -0.135 0.000 2.136 137 M HN 0.126 nan 8.290 nan 0.000 0.723 138 K N 2.630 123.023 120.400 -0.013 0.000 3.278 138 K HA -0.166 4.153 4.320 -0.002 0.000 0.270 138 K C -0.192 176.359 176.600 -0.081 0.000 0.955 138 K CA 0.849 57.135 56.287 -0.002 0.000 0.723 138 K CB -2.382 30.140 32.500 0.036 0.000 1.382 138 K HN 0.731 nan 8.250 nan 0.000 0.461 139 I N -0.807 119.659 120.570 -0.174 0.000 2.813 139 I HA 0.134 4.302 4.170 -0.002 0.000 0.287 139 I C 0.277 176.346 176.117 -0.080 0.000 1.196 139 I CA 0.162 61.284 61.300 -0.297 0.000 1.421 139 I CB 0.545 38.237 38.000 -0.513 0.000 1.365 139 I HN 0.424 nan 8.210 nan 0.000 0.591 140 N N 2.651 121.335 118.700 -0.026 0.000 2.718 140 N HA 0.498 5.237 4.740 -0.002 0.000 0.260 140 N C -1.663 173.917 175.510 0.117 0.000 1.089 140 N CA -0.834 52.257 53.050 0.068 0.000 1.021 140 N CB 1.772 40.304 38.487 0.075 0.000 1.618 140 N HN 0.862 nan 8.380 nan 0.000 0.554 141 D N 0.721 121.195 120.400 0.124 0.000 2.827 141 D HA 0.226 4.865 4.640 -0.002 0.000 0.336 141 D C -0.821 175.528 176.300 0.081 0.000 1.374 141 D CA -0.547 53.519 54.000 0.110 0.000 0.794 141 D CB 1.265 42.149 40.800 0.140 0.000 1.364 141 D HN 0.542 nan 8.370 nan 0.000 0.464 142 I N -0.725 119.877 120.570 0.054 0.000 2.779 142 I HA 0.421 4.590 4.170 -0.002 0.000 0.285 142 I C 1.734 177.876 176.117 0.042 0.000 1.134 142 I CA -0.053 61.270 61.300 0.038 0.000 1.398 142 I CB 0.454 38.466 38.000 0.021 0.000 1.404 142 I HN 0.460 nan 8.210 nan 0.000 0.587 143 G N 3.448 112.272 108.800 0.040 0.000 2.624 143 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.221 143 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.221 143 G C 1.209 176.129 174.900 0.032 0.000 1.169 143 G CA 1.179 46.306 45.100 0.045 0.000 0.771 143 G HN 0.827 nan 8.290 nan 0.000 0.598 144 N N -0.086 118.623 118.700 0.015 0.000 2.331 144 N HA -0.044 4.695 4.740 -0.002 0.000 0.180 144 N C 2.320 177.816 175.510 -0.024 0.000 1.019 144 N CA 1.357 54.406 53.050 -0.002 0.000 0.881 144 N CB -0.368 38.115 38.487 -0.007 0.000 0.972 144 N HN 0.283 nan 8.380 nan 0.000 0.435 145 T N 0.831 115.369 114.554 -0.026 0.000 2.857 145 T HA -0.051 4.298 4.350 -0.002 0.000 0.266 145 T C 2.136 176.777 174.700 -0.099 0.000 1.048 145 T CA 1.069 63.127 62.100 -0.070 0.000 1.139 145 T CB -0.184 68.654 68.868 -0.050 0.000 0.874 145 T HN 0.197 nan 8.240 nan 0.000 0.455 146 V N 0.441 120.358 119.914 0.004 0.000 2.913 146 V HA -0.044 4.074 4.120 -0.002 0.000 0.260 146 V C 2.026 178.157 176.094 0.062 0.000 1.098 146 V CA 1.177 63.535 62.300 0.097 0.000 1.121 146 V CB -0.858 31.070 31.823 0.174 0.000 0.714 146 V HN 0.370 nan 8.190 nan 0.000 0.487 147 K N 1.024 121.429 120.400 0.008 0.000 2.152 147 K HA -0.160 4.158 4.320 -0.002 0.000 0.206 147 K C 2.093 178.671 176.600 -0.037 0.000 1.048 147 K CA 1.704 57.992 56.287 0.002 0.000 0.933 147 K CB -0.398 32.094 32.500 -0.012 0.000 0.721 147 K HN 0.567 nan 8.250 nan 0.000 0.447 148 N N 0.208 118.828 118.700 -0.133 0.000 2.149 148 N HA -0.177 4.562 4.740 -0.002 0.000 0.188 148 N C 1.722 177.135 175.510 -0.162 0.000 1.019 148 N CA 1.440 54.365 53.050 -0.209 0.000 0.857 148 N CB -0.234 38.020 38.487 -0.389 0.000 0.997 148 N HN 0.250 nan 8.380 nan 0.000 0.426 149 Y N 1.389 121.675 120.300 -0.022 0.000 2.220 149 Y HA 0.032 4.580 4.550 -0.002 0.000 0.291 149 Y C 2.602 178.483 175.900 -0.031 0.000 1.129 149 Y CA 0.480 58.570 58.100 -0.018 0.000 1.161 149 Y CB -0.604 37.827 38.460 -0.049 0.000 0.997 149 Y HN -0.008 nan 8.280 nan 0.000 0.522 150 R N 0.921 121.519 120.500 0.162 0.000 2.094 150 R HA -0.268 4.071 4.340 -0.002 0.000 0.239 150 R C 2.355 178.681 176.300 0.044 0.000 1.137 150 R CA 2.299 58.493 56.100 0.157 0.000 0.943 150 R CB -0.281 30.105 30.300 0.144 0.000 0.850 150 R HN 0.276 nan 8.270 nan 0.000 0.433 151 K N -0.523 119.897 120.400 0.034 0.000 2.009 151 K HA -0.222 4.097 4.320 -0.002 0.000 0.210 151 K C 2.039 178.660 176.600 0.035 0.000 1.049 151 K CA 1.961 58.261 56.287 0.022 0.000 0.929 151 K CB -0.400 32.108 32.500 0.014 0.000 0.714 151 K HN 0.179 nan 8.250 nan 0.000 0.440 152 F N 1.501 121.392 119.950 -0.100 0.000 2.102 152 F HA -0.149 4.377 4.527 -0.002 0.000 0.298 152 F C 1.736 177.436 175.800 -0.166 0.000 1.105 152 F CA 1.491 59.431 58.000 -0.101 0.000 1.239 152 F CB -0.227 38.707 39.000 -0.110 0.000 0.991 152 F HN 0.004 nan 8.300 nan 0.000 0.474 153 I N -1.198 119.054 120.570 -0.529 0.000 2.193 153 I HA -0.243 3.925 4.170 -0.002 0.000 0.240 153 I C 1.913 177.518 176.117 -0.853 0.000 1.084 153 I CA 1.250 61.987 61.300 -0.938 0.000 1.365 153 I CB -0.508 36.850 38.000 -1.070 0.000 1.064 153 I HN 0.028 nan 8.210 nan 0.000 0.410 154 F N 0.309 120.002 119.950 -0.429 0.000 2.619 154 F HA 0.079 4.605 4.527 -0.002 0.000 0.293 154 F C 2.279 177.895 175.800 -0.306 0.000 1.119 154 F CA 0.533 58.234 58.000 -0.499 0.000 1.445 154 F CB -0.159 38.154 39.000 -1.144 0.000 1.119 154 F HN -0.002 nan 8.300 nan 0.000 0.573 155 E N -1.817 118.326 120.200 -0.094 0.000 2.256 155 E HA -0.059 4.290 4.350 -0.002 0.000 0.198 155 E C 1.422 177.995 176.600 -0.045 0.000 0.908 155 E CA 0.301 56.683 56.400 -0.030 0.000 0.915 155 E CB -0.159 29.551 29.700 0.018 0.000 0.890 155 E HN 0.318 nan 8.360 nan 0.000 0.484 156 Y N 1.450 121.631 120.300 -0.198 0.000 2.177 156 Y HA 0.016 4.565 4.550 -0.002 0.000 0.291 156 Y C 1.882 177.605 175.900 -0.296 0.000 1.117 156 Y CA 1.228 59.212 58.100 -0.193 0.000 1.114 156 Y CB -0.027 38.366 38.460 -0.112 0.000 1.017 156 Y HN -0.108 nan 8.280 nan 0.000 0.505 157 L N 0.188 121.120 121.223 -0.485 0.000 2.217 157 L HA -0.104 4.234 4.340 -0.002 0.000 0.211 157 L C 0.766 177.408 176.870 -0.381 0.000 1.107 157 L CA 1.133 55.584 54.840 -0.647 0.000 0.783 157 L CB -0.405 40.939 42.059 -1.191 0.000 0.919 157 L HN 0.156 nan 8.230 nan 0.000 0.442 158 K N 0.455 120.672 120.400 -0.305 0.000 3.125 158 K HA -0.157 4.161 4.320 -0.002 0.000 0.268 158 K C 0.285 176.919 176.600 0.057 0.000 1.078 158 K CA 0.274 56.484 56.287 -0.128 0.000 0.775 158 K CB -1.505 30.826 32.500 -0.283 0.000 1.253 158 K HN 0.268 nan 8.250 nan 0.000 0.486 159 S N 0.371 116.041 115.700 -0.049 0.000 2.576 159 S HA 0.055 4.523 4.470 -0.002 0.000 0.276 159 S C 1.156 175.827 174.600 0.119 0.000 1.339 159 S CA -0.589 57.684 58.200 0.120 0.000 1.039 159 S CB 0.750 63.910 63.200 -0.066 0.000 0.902 159 S HN 0.203 nan 8.310 nan 0.000 0.516 160 D N 1.401 121.809 120.400 0.012 0.000 2.219 160 D HA 0.038 4.677 4.640 -0.002 0.000 0.205 160 D C 0.653 176.712 176.300 -0.402 0.000 0.970 160 D CA 1.029 54.864 54.000 -0.274 0.000 0.851 160 D CB 0.079 40.456 40.800 -0.703 0.000 0.943 160 D HN 0.615 nan 8.370 nan 0.000 0.488 161 S N -1.034 114.542 115.700 -0.207 0.000 2.611 161 S HA 0.541 5.009 4.470 -0.002 0.000 0.268 161 S C -0.616 174.010 174.600 0.043 0.000 1.156 161 S CA -1.044 57.130 58.200 -0.042 0.000 0.817 161 S CB 1.942 64.980 63.200 -0.271 0.000 1.122 161 S HN 0.306 nan 8.310 nan 0.000 0.466 162 C N -0.104 119.276 119.300 0.132 0.000 3.285 162 C HA 0.974 5.433 4.460 -0.002 0.000 0.320 162 C C 0.199 175.332 174.990 0.238 0.000 1.411 162 C CA -0.094 58.983 59.018 0.098 0.000 1.429 162 C CB 0.729 28.413 27.740 -0.094 0.000 1.812 162 C HN 1.380 nan 8.230 nan 0.000 0.454 163 T N -0.462 114.208 114.554 0.193 0.000 2.907 163 T HA 0.757 5.106 4.350 -0.002 0.000 0.284 163 T C -0.634 174.139 174.700 0.122 0.000 1.004 163 T CA -0.419 61.808 62.100 0.212 0.000 1.063 163 T CB 1.145 70.126 68.868 0.188 0.000 0.992 163 T HN 1.227 nan 8.240 nan 0.000 0.483 164 V N 2.476 122.475 119.914 0.141 0.000 2.888 164 V HA 0.518 4.636 4.120 -0.002 0.000 0.309 164 V C -0.737 175.429 176.094 0.119 0.000 1.114 164 V CA -1.119 61.241 62.300 0.101 0.000 0.940 164 V CB 2.173 34.062 31.823 0.110 0.000 1.021 164 V HN 1.003 nan 8.190 nan 0.000 0.426 165 N N 3.673 122.432 118.700 0.097 0.000 2.501 165 N HA 0.383 5.121 4.740 -0.002 0.000 0.245 165 N C 0.102 175.696 175.510 0.139 0.000 0.974 165 N CA -0.500 52.623 53.050 0.122 0.000 0.941 165 N CB 1.265 39.813 38.487 0.100 0.000 1.122 165 N HN 0.814 nan 8.380 nan 0.000 0.507 166 I N 1.407 122.072 120.570 0.159 0.000 3.884 166 I HA 0.176 4.344 4.170 -0.002 0.000 0.330 166 I C 1.192 177.405 176.117 0.160 0.000 1.451 166 I CA -0.616 60.770 61.300 0.143 0.000 1.165 166 I CB -0.328 37.751 38.000 0.131 0.000 1.097 166 I HN 0.283 nan 8.210 nan 0.000 0.404 167 Y N 2.445 122.789 120.300 0.074 0.000 2.096 167 Y HA -0.295 4.254 4.550 -0.002 0.000 0.278 167 Y C 2.231 178.164 175.900 0.055 0.000 1.192 167 Y CA 2.056 60.195 58.100 0.065 0.000 1.143 167 Y CB -0.054 38.440 38.460 0.056 0.000 0.963 167 Y HN 0.246 nan 8.280 nan 0.000 0.505 168 M N -0.225 119.302 119.600 -0.123 0.000 2.562 168 M HA 0.222 4.701 4.480 -0.002 0.000 0.257 168 M C 0.844 177.066 176.300 -0.130 0.000 1.099 168 M CA 1.123 56.283 55.300 -0.232 0.000 1.099 168 M CB -0.858 31.694 32.600 -0.081 0.000 1.427 168 M HN 0.410 nan 8.290 nan 0.000 0.489 169 G N -0.871 107.899 108.800 -0.050 0.000 2.352 169 G HA2 0.062 4.021 3.960 -0.002 0.000 0.303 169 G HA3 0.062 4.021 3.960 -0.002 0.000 0.303 169 G C 0.015 174.927 174.900 0.021 0.000 1.593 169 G CA -0.663 44.423 45.100 -0.023 0.000 0.963 169 G HN 0.008 nan 8.290 nan 0.000 0.685 170 T N 0.919 115.489 114.554 0.026 0.000 3.023 170 T HA -0.042 4.306 4.350 -0.002 0.000 0.266 170 T C 2.158 176.880 174.700 0.037 0.000 1.093 170 T CA 1.245 63.372 62.100 0.046 0.000 1.129 170 T CB -0.127 68.769 68.868 0.046 0.000 0.899 170 T HN 0.454 nan 8.240 nan 0.000 0.491 171 N N 2.185 120.895 118.700 0.017 0.000 2.453 171 N HA -0.035 4.704 4.740 -0.002 0.000 0.183 171 N C 1.857 177.393 175.510 0.044 0.000 1.041 171 N CA 0.650 53.708 53.050 0.014 0.000 0.900 171 N CB -0.401 38.078 38.487 -0.013 0.000 0.961 171 N HN 0.647 nan 8.380 nan 0.000 0.443 172 M N -1.064 118.568 119.600 0.053 0.000 2.267 172 M HA -0.055 4.424 4.480 -0.002 0.000 0.263 172 M C 1.624 177.979 176.300 0.092 0.000 1.063 172 M CA 1.397 56.741 55.300 0.073 0.000 1.090 172 M CB -0.549 32.099 32.600 0.079 0.000 1.392 172 M HN -0.043 nan 8.290 nan 0.000 0.422 173 L N 0.889 122.166 121.223 0.089 0.000 2.191 173 L HA -0.134 4.205 4.340 -0.002 0.000 0.212 173 L C 2.786 179.726 176.870 0.117 0.000 1.103 173 L CA 1.413 56.312 54.840 0.099 0.000 0.769 173 L CB -0.640 41.471 42.059 0.086 0.000 0.908 173 L HN 0.468 nan 8.230 nan 0.000 0.438 174 K N 0.025 120.498 120.400 0.123 0.000 2.147 174 K HA -0.182 4.137 4.320 -0.002 0.000 0.205 174 K C 0.938 177.644 176.600 0.177 0.000 1.049 174 K CA 1.543 57.928 56.287 0.164 0.000 0.936 174 K CB 0.124 32.723 32.500 0.164 0.000 0.722 174 K HN 0.244 nan 8.250 nan 0.000 0.446 175 D N -0.261 120.219 120.400 0.134 0.000 2.342 175 D HA 0.116 4.755 4.640 -0.002 0.000 0.221 175 D C 1.128 177.502 176.300 0.123 0.000 1.101 175 D CA 0.300 54.368 54.000 0.114 0.000 0.837 175 D CB 0.491 41.342 40.800 0.085 0.000 0.938 175 D HN 0.323 nan 8.370 nan 0.000 0.508 176 I N -0.893 119.765 120.570 0.145 0.000 3.673 176 I HA -0.027 4.142 4.170 -0.002 0.000 0.281 176 I C 1.599 177.812 176.117 0.161 0.000 1.182 176 I CA 0.320 61.730 61.300 0.184 0.000 1.391 176 I CB 0.552 38.668 38.000 0.193 0.000 1.383 176 I HN -0.069 nan 8.210 nan 0.000 0.456 177 C N 0.253 119.627 119.300 0.123 0.000 2.697 177 C HA 0.148 4.606 4.460 -0.002 0.000 0.267 177 C C 0.228 175.256 174.990 0.064 0.000 1.278 177 C CA -0.031 59.023 59.018 0.061 0.000 1.708 177 C CB -1.414 26.347 27.740 0.034 0.000 1.860 177 C HN 0.410 nan 8.230 nan 0.000 0.589 178 Y N 0.698 120.950 120.300 -0.079 0.000 2.441 178 Y HA 0.496 5.044 4.550 -0.002 0.000 0.334 178 Y C -1.540 174.253 175.900 -0.178 0.000 1.061 178 Y CA -1.067 56.876 58.100 -0.262 0.000 1.032 178 Y CB 0.865 39.190 38.460 -0.226 0.000 1.266 178 Y HN 0.021 nan 8.280 nan 0.000 0.441 179 D N 5.033 124.800 120.400 -1.055 0.000 2.446 179 D HA 0.152 4.791 4.640 -0.002 0.000 0.251 179 D C 0.674 176.334 176.300 -1.067 0.000 1.137 179 D CA -0.145 53.412 54.000 -0.738 0.000 0.890 179 D CB 1.236 41.851 40.800 -0.308 0.000 1.071 179 D HN 0.894 nan 8.370 nan 0.000 0.528 180 E N 2.868 122.491 120.200 -0.962 0.000 2.049 180 E HA -0.270 4.078 4.350 -0.002 0.000 0.198 180 E C 1.418 177.857 176.600 -0.269 0.000 1.007 180 E CA 1.597 57.699 56.400 -0.497 0.000 0.809 180 E CB 0.125 29.799 29.700 -0.044 0.000 0.749 180 E HN 0.645 nan 8.360 nan 0.000 0.450 181 E N 0.455 120.535 120.200 -0.199 0.000 2.048 181 E HA -0.280 4.068 4.350 -0.002 0.000 0.202 181 E C 1.359 177.880 176.600 -0.132 0.000 1.021 181 E CA 1.902 58.227 56.400 -0.124 0.000 0.825 181 E CB -0.077 29.566 29.700 -0.094 0.000 0.756 181 E HN 0.261 nan 8.360 nan 0.000 0.454 182 K N 0.188 120.480 120.400 -0.179 0.000 2.404 182 K HA 0.028 4.347 4.320 -0.002 0.000 0.194 182 K C 0.442 176.931 176.600 -0.186 0.000 1.023 182 K CA 0.318 56.518 56.287 -0.146 0.000 1.094 182 K CB -0.039 32.396 32.500 -0.108 0.000 0.841 182 K HN 0.098 nan 8.250 nan 0.000 0.523 183 N N 2.236 120.770 118.700 -0.278 0.000 2.705 183 N HA -0.162 4.577 4.740 -0.002 0.000 0.255 183 N C -1.329 174.002 175.510 -0.298 0.000 1.008 183 N CA 0.781 53.681 53.050 -0.249 0.000 0.742 183 N CB -0.560 37.914 38.487 -0.022 0.000 0.906 183 N HN 0.098 nan 8.380 nan 0.000 0.541 184 K N 1.067 121.098 120.400 -0.615 0.000 2.328 184 K HA 0.450 4.769 4.320 -0.002 0.000 0.246 184 K C -0.845 175.104 176.600 -1.085 0.000 0.955 184 K CA -0.425 55.492 56.287 -0.616 0.000 0.817 184 K CB 1.209 33.395 32.500 -0.523 0.000 1.208 184 K HN 0.184 nan 8.250 nan 0.000 0.432 185 Y N 0.854 120.690 120.300 -0.774 0.000 2.425 185 Y HA 0.428 4.977 4.550 -0.002 0.000 0.344 185 Y C -0.682 174.682 175.900 -0.893 0.000 0.969 185 Y CA -0.881 56.847 58.100 -0.620 0.000 1.052 185 Y CB 1.665 39.957 38.460 -0.279 0.000 1.215 185 Y HN 0.394 nan 8.280 nan 0.000 0.451 186 Y N -0.402 119.722 120.300 -0.292 0.000 2.576 186 Y HA 0.629 5.178 4.550 -0.002 0.000 0.346 186 Y C -0.191 175.416 175.900 -0.488 0.000 1.018 186 Y CA -1.378 56.349 58.100 -0.621 0.000 1.050 186 Y CB 2.174 39.737 38.460 -1.494 0.000 1.280 186 Y HN 0.411 nan 8.280 nan 0.000 0.474 187 S N 0.729 116.223 115.700 -0.343 0.000 2.608 187 S HA 0.929 5.397 4.470 -0.002 0.000 0.291 187 S C -0.718 173.674 174.600 -0.347 0.000 1.146 187 S CA -0.581 57.300 58.200 -0.532 0.000 1.043 187 S CB 1.463 64.098 63.200 -0.941 0.000 1.037 187 S HN 0.787 nan 8.310 nan 0.000 0.520 188 A N 1.505 124.076 122.820 -0.415 0.000 2.587 188 A HA 0.826 5.144 4.320 -0.002 0.000 0.293 188 A C -1.829 175.594 177.584 -0.269 0.000 1.087 188 A CA -0.695 51.241 52.037 -0.169 0.000 0.692 188 A CB 0.875 19.888 19.000 0.022 0.000 1.291 188 A HN 0.632 nan 8.150 nan 0.000 0.407 189 F N 0.938 120.973 119.950 0.141 0.000 2.449 189 F HA 0.518 5.044 4.527 -0.002 0.000 0.342 189 F C 0.546 176.426 175.800 0.133 0.000 1.127 189 F CA -0.660 57.436 58.000 0.159 0.000 0.975 189 F CB 2.215 41.343 39.000 0.212 0.000 1.146 189 F HN 0.534 nan 8.300 nan 0.000 0.444 190 V N 2.544 122.631 119.914 0.288 0.000 2.617 190 V HA 0.557 4.676 4.120 -0.002 0.000 0.298 190 V C -0.226 176.059 176.094 0.319 0.000 1.048 190 V CA -1.038 61.426 62.300 0.274 0.000 0.964 190 V CB 1.447 33.419 31.823 0.248 0.000 1.004 190 V HN 0.616 nan 8.190 nan 0.000 0.466 191 L N 3.938 125.305 121.223 0.240 0.000 2.367 191 L HA 0.487 4.825 4.340 -0.002 0.000 0.275 191 L C -0.350 176.639 176.870 0.197 0.000 1.129 191 L CA -0.356 54.601 54.840 0.195 0.000 0.839 191 L CB 1.243 43.384 42.059 0.137 0.000 1.133 191 L HN 0.526 nan 8.230 nan 0.000 0.453 192 V N 3.476 123.482 119.914 0.152 0.000 2.448 192 V HA 0.241 4.360 4.120 -0.002 0.000 0.295 192 V C 0.200 176.288 176.094 -0.010 0.000 1.025 192 V CA -0.888 61.461 62.300 0.081 0.000 0.859 192 V CB 1.762 33.594 31.823 0.015 0.000 0.988 192 V HN 0.627 nan 8.190 nan 0.000 0.431 193 K N 3.800 124.201 120.400 0.002 0.000 2.338 193 K HA 0.354 4.672 4.320 -0.002 0.000 0.290 193 K C 0.103 176.625 176.600 -0.130 0.000 1.069 193 K CA -0.098 56.171 56.287 -0.030 0.000 0.941 193 K CB 0.564 33.078 32.500 0.023 0.000 1.023 193 K HN 0.936 nan 8.250 nan 0.000 0.477 194 T N 0.265 114.725 114.554 -0.157 0.000 2.918 194 T HA 0.314 4.662 4.350 -0.002 0.000 0.286 194 T C 0.661 175.297 174.700 -0.106 0.000 1.026 194 T CA -0.907 61.059 62.100 -0.223 0.000 1.031 194 T CB 1.517 70.251 68.868 -0.224 0.000 1.046 194 T HN 0.563 nan 8.240 nan 0.000 0.479 195 T N -0.150 114.356 114.554 -0.080 0.000 2.793 195 T HA 0.237 4.585 4.350 -0.002 0.000 0.299 195 T C 1.318 176.005 174.700 -0.022 0.000 1.038 195 T CA -0.516 61.570 62.100 -0.022 0.000 0.948 195 T CB 0.313 69.185 68.868 0.008 0.000 1.231 195 T HN 0.665 nan 8.240 nan 0.000 0.538 196 N N 1.334 120.040 118.700 0.011 0.000 2.047 196 N HA -0.017 4.722 4.740 -0.002 0.000 0.193 196 N C -0.810 174.705 175.510 0.009 0.000 1.055 196 N CA 1.271 54.332 53.050 0.018 0.000 0.847 196 N CB -1.011 37.513 38.487 0.061 0.000 1.038 196 N HN 0.619 nan 8.380 nan 0.000 0.427 197 P HA 0.260 nan 4.420 nan 0.000 0.266 197 P C -0.438 176.878 177.300 0.028 0.000 1.561 197 P CA 0.087 63.203 63.100 0.026 0.000 1.089 197 P CB 0.274 31.987 31.700 0.021 0.000 1.534 198 D N 0.386 120.816 120.400 0.050 0.000 2.312 198 D HA -0.072 4.566 4.640 -0.002 0.000 0.211 198 D C 1.644 177.994 176.300 0.083 0.000 0.964 198 D CA 1.050 55.081 54.000 0.050 0.000 0.877 198 D CB 0.074 40.922 40.800 0.081 0.000 0.924 198 D HN 0.309 nan 8.370 nan 0.000 0.515 199 S N -0.310 115.492 115.700 0.171 0.000 2.593 199 S HA 0.238 4.707 4.470 -0.002 0.000 0.217 199 S C 1.895 176.603 174.600 0.179 0.000 0.966 199 S CA 0.270 58.694 58.200 0.375 0.000 0.914 199 S CB 0.439 63.816 63.200 0.296 0.000 0.776 199 S HN 0.151 nan 8.310 nan 0.000 0.523 200 A N 1.970 124.794 122.820 0.008 0.000 1.930 200 A HA 0.064 4.383 4.320 -0.002 0.000 0.217 200 A C 2.012 179.536 177.584 -0.101 0.000 1.175 200 A CA 1.253 53.273 52.037 -0.027 0.000 0.627 200 A CB -0.688 18.291 19.000 -0.036 0.000 0.815 200 A HN 0.545 nan 8.150 nan 0.000 0.443 201 I N -1.036 119.369 120.570 -0.275 0.000 2.394 201 I HA -0.154 4.015 4.170 -0.002 0.000 0.251 201 I C 1.817 177.765 176.117 -0.282 0.000 1.136 201 I CA 1.099 62.197 61.300 -0.338 0.000 1.425 201 I CB -0.502 37.211 38.000 -0.478 0.000 1.079 201 I HN 0.306 nan 8.210 nan 0.000 0.425 202 F N 0.297 120.248 119.950 0.001 0.000 2.234 202 F HA -0.130 4.396 4.527 -0.002 0.000 0.299 202 F C 2.498 178.299 175.800 0.002 0.000 1.087 202 F CA 1.128 59.129 58.000 0.002 0.000 1.340 202 F CB -1.180 37.821 39.000 0.002 0.000 1.031 202 F HN 0.131 nan 8.300 nan 0.000 0.500 203 Q N 0.313 120.203 119.800 0.151 0.000 2.083 203 Q HA -0.167 4.172 4.340 -0.002 0.000 0.198 203 Q C 2.178 178.205 176.000 0.044 0.000 0.969 203 Q CA 1.317 57.173 55.803 0.088 0.000 0.838 203 Q CB -0.239 28.540 28.738 0.069 0.000 0.900 203 Q HN 0.344 nan 8.270 nan 0.000 0.436 204 K N 0.764 121.171 120.400 0.011 0.000 2.032 204 K HA -0.177 4.142 4.320 -0.002 0.000 0.209 204 K C 1.639 178.244 176.600 0.007 0.000 1.048 204 K CA 1.558 57.841 56.287 -0.006 0.000 0.927 204 K CB 0.075 32.555 32.500 -0.034 0.000 0.712 204 K HN 0.110 nan 8.250 nan 0.000 0.441 205 N N 0.688 119.398 118.700 0.016 0.000 2.223 205 N HA -0.148 4.590 4.740 -0.002 0.000 0.185 205 N C 1.409 176.946 175.510 0.045 0.000 1.016 205 N CA 0.922 53.992 53.050 0.033 0.000 0.863 205 N CB -0.059 38.461 38.487 0.055 0.000 0.983 205 N HN 0.225 nan 8.380 nan 0.000 0.429 206 L N -0.109 121.148 121.223 0.057 0.000 2.599 206 L HA 0.121 4.460 4.340 -0.002 0.000 0.230 206 L C 0.120 177.012 176.870 0.035 0.000 1.141 206 L CA 0.009 54.878 54.840 0.050 0.000 0.877 206 L CB -0.082 42.013 42.059 0.061 0.000 1.009 206 L HN -0.063 nan 8.230 nan 0.000 0.447 207 S N -0.087 115.629 115.700 0.027 0.000 3.697 207 S HA -0.162 4.307 4.470 -0.002 0.000 0.388 207 S C 0.849 175.462 174.600 0.020 0.000 0.941 207 S CA 0.227 58.438 58.200 0.018 0.000 1.247 207 S CB -0.966 62.243 63.200 0.015 0.000 0.904 207 S HN 0.359 nan 8.310 nan 0.000 0.518 208 L N 0.604 121.841 121.223 0.023 0.000 2.586 208 L HA 0.251 4.590 4.340 -0.002 0.000 0.204 208 L C 0.706 177.587 176.870 0.019 0.000 1.053 208 L CA 0.185 55.042 54.840 0.028 0.000 0.856 208 L CB 0.024 42.108 42.059 0.042 0.000 1.192 208 L HN 0.487 nan 8.230 nan 0.000 0.484 209 D N 1.418 121.823 120.400 0.009 0.000 3.205 209 D HA -0.202 4.436 4.640 -0.002 0.000 0.227 209 D C 0.427 176.727 176.300 0.000 0.000 1.171 209 D CA 0.305 54.299 54.000 -0.011 0.000 0.929 209 D CB -0.476 40.303 40.800 -0.034 0.000 0.900 209 D HN 0.218 nan 8.370 nan 0.000 0.404 210 N N 1.528 120.248 118.700 0.033 0.000 2.364 210 N HA -0.155 4.583 4.740 -0.002 0.000 0.183 210 N C 1.716 177.302 175.510 0.127 0.000 1.022 210 N CA 1.527 54.629 53.050 0.086 0.000 0.883 210 N CB 0.004 38.551 38.487 0.101 0.000 0.965 210 N HN 0.502 nan 8.380 nan 0.000 0.438 211 K N 0.945 121.350 120.400 0.008 0.000 2.031 211 K HA -0.033 4.286 4.320 -0.002 0.000 0.205 211 K C 1.961 178.273 176.600 -0.481 0.000 1.049 211 K CA 1.107 57.271 56.287 -0.204 0.000 0.939 211 K CB -0.202 32.175 32.500 -0.206 0.000 0.717 211 K HN 0.129 nan 8.250 nan 0.000 0.438 212 Q N -0.330 119.308 119.800 -0.271 0.000 2.096 212 Q HA -0.156 4.183 4.340 -0.002 0.000 0.204 212 Q C 1.898 177.779 176.000 -0.198 0.000 0.982 212 Q CA 1.754 57.415 55.803 -0.237 0.000 0.850 212 Q CB -0.284 28.378 28.738 -0.127 0.000 0.901 212 Q HN 0.466 nan 8.270 nan 0.000 0.422 213 A N 0.330 123.087 122.820 -0.105 0.000 1.902 213 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 213 A C 1.844 179.449 177.584 0.034 0.000 1.181 213 A CA 1.540 53.575 52.037 -0.004 0.000 0.623 213 A CB -0.974 18.062 19.000 0.060 0.000 0.818 213 A HN 0.746 nan 8.150 nan 0.000 0.443 214 Y N -1.229 119.082 120.300 0.018 0.000 2.395 214 Y HA 0.142 4.691 4.550 -0.002 0.000 0.293 214 Y C 1.769 177.698 175.900 0.048 0.000 1.123 214 Y CA 0.774 58.892 58.100 0.031 0.000 1.227 214 Y CB -0.818 37.649 38.460 0.011 0.000 1.012 214 Y HN -0.024 nan 8.280 nan 0.000 0.552 215 V N 0.810 120.452 119.914 -0.453 0.000 2.379 215 V HA -0.221 3.898 4.120 -0.002 0.000 0.245 215 V C 2.438 178.592 176.094 0.100 0.000 1.044 215 V CA 1.324 63.528 62.300 -0.160 0.000 1.036 215 V CB -0.572 31.027 31.823 -0.374 0.000 0.664 215 V HN 0.357 nan 8.190 nan 0.000 0.453 216 I N -0.374 120.210 120.570 0.023 0.000 2.163 216 I HA -0.313 3.855 4.170 -0.002 0.000 0.243 216 I C 2.383 178.570 176.117 0.117 0.000 1.085 216 I CA 1.982 63.331 61.300 0.082 0.000 1.347 216 I CB -1.012 37.013 38.000 0.041 0.000 1.044 216 I HN 0.323 nan 8.210 nan 0.000 0.408 217 M N 0.110 119.781 119.600 0.117 0.000 2.086 217 M HA -0.202 4.277 4.480 -0.002 0.000 0.261 217 M C 2.383 178.784 176.300 0.169 0.000 1.067 217 M CA 2.094 57.480 55.300 0.144 0.000 1.116 217 M CB -0.119 32.583 32.600 0.170 0.000 1.348 217 M HN 0.225 nan 8.290 nan 0.000 0.407 218 A N -0.010 122.900 122.820 0.151 0.000 1.884 218 A HA -0.315 4.004 4.320 -0.002 0.000 0.219 218 A C 1.888 179.500 177.584 0.047 0.000 1.197 218 A CA 2.345 54.408 52.037 0.043 0.000 0.637 218 A CB -1.087 17.784 19.000 -0.214 0.000 0.827 218 A HN 0.644 nan 8.150 nan 0.000 0.450 219 Q N -0.165 119.715 119.800 0.133 0.000 2.124 219 Q HA -0.173 4.166 4.340 -0.002 0.000 0.202 219 Q C 1.875 177.956 176.000 0.135 0.000 0.977 219 Q CA 2.179 58.097 55.803 0.191 0.000 0.850 219 Q CB -0.331 28.613 28.738 0.343 0.000 0.901 219 Q HN 0.777 nan 8.270 nan 0.000 0.429 220 E N -0.590 119.686 120.200 0.127 0.000 2.077 220 E HA -0.171 4.177 4.350 -0.002 0.000 0.193 220 E C 1.865 178.520 176.600 0.092 0.000 0.989 220 E CA 0.909 57.365 56.400 0.094 0.000 0.800 220 E CB -0.197 29.553 29.700 0.083 0.000 0.746 220 E HN 0.496 nan 8.360 nan 0.000 0.452 221 A N 1.205 124.101 122.820 0.127 0.000 1.898 221 A HA -0.126 4.192 4.320 -0.002 0.000 0.216 221 A C 2.199 179.826 177.584 0.072 0.000 1.181 221 A CA 0.949 53.057 52.037 0.119 0.000 0.620 221 A CB -0.527 18.592 19.000 0.197 0.000 0.819 221 A HN 0.105 nan 8.150 nan 0.000 0.442 222 L N -0.449 120.815 121.223 0.068 0.000 2.072 222 L HA -0.163 4.176 4.340 -0.002 0.000 0.205 222 L C 2.254 179.163 176.870 0.066 0.000 1.079 222 L CA 0.994 55.857 54.840 0.039 0.000 0.752 222 L CB -0.749 41.317 42.059 0.012 0.000 0.906 222 L HN 0.292 nan 8.230 nan 0.000 0.436 223 N N 0.206 118.954 118.700 0.079 0.000 2.091 223 N HA -0.267 4.472 4.740 -0.002 0.000 0.193 223 N C 1.772 177.339 175.510 0.095 0.000 1.021 223 N CA 1.685 54.784 53.050 0.082 0.000 0.862 223 N CB -0.315 38.212 38.487 0.067 0.000 1.018 223 N HN 0.222 nan 8.380 nan 0.000 0.429 224 M N 0.323 119.973 119.600 0.083 0.000 2.175 224 M HA -0.001 4.477 4.480 -0.002 0.000 0.264 224 M C 2.138 178.518 176.300 0.132 0.000 1.063 224 M CA 1.236 56.605 55.300 0.114 0.000 1.119 224 M CB -0.684 31.965 32.600 0.080 0.000 1.377 224 M HN 0.030 nan 8.290 nan 0.000 0.415 225 S N -0.375 115.373 115.700 0.080 0.000 2.359 225 S HA -0.162 4.306 4.470 -0.002 0.000 0.224 225 S C 2.011 176.642 174.600 0.052 0.000 1.035 225 S CA 2.059 60.291 58.200 0.054 0.000 1.018 225 S CB -0.561 62.660 63.200 0.035 0.000 0.876 225 S HN 0.796 nan 8.310 nan 0.000 0.448 226 S N 0.124 115.863 115.700 0.065 0.000 2.356 226 S HA -0.168 4.301 4.470 -0.002 0.000 0.223 226 S C 1.797 176.427 174.600 0.050 0.000 1.032 226 S CA 1.333 59.562 58.200 0.049 0.000 1.005 226 S CB -1.188 62.047 63.200 0.058 0.000 0.867 226 S HN 0.699 nan 8.310 nan 0.000 0.449 227 Y N 2.476 122.762 120.300 -0.024 0.000 2.193 227 Y HA 0.004 4.553 4.550 -0.002 0.000 0.285 227 Y C 1.826 177.678 175.900 -0.081 0.000 1.166 227 Y CA 1.364 59.438 58.100 -0.043 0.000 1.181 227 Y CB -0.360 38.081 38.460 -0.032 0.000 0.976 227 Y HN 0.218 nan 8.280 nan 0.000 0.520 228 L N 0.529 121.702 121.223 -0.083 0.000 2.591 228 L HA -0.043 4.296 4.340 -0.002 0.000 0.228 228 L C 0.289 177.087 176.870 -0.119 0.000 1.133 228 L CA 0.467 55.188 54.840 -0.199 0.000 0.880 228 L CB -0.445 41.597 42.059 -0.028 0.000 1.033 228 L HN 0.261 nan 8.230 nan 0.000 0.450 229 N N 0.119 118.747 118.700 -0.120 0.000 2.735 229 N HA -0.212 4.527 4.740 -0.002 0.000 0.248 229 N C 0.873 176.287 175.510 -0.161 0.000 1.083 229 N CA 0.601 53.572 53.050 -0.132 0.000 0.703 229 N CB -1.447 36.938 38.487 -0.170 0.000 1.005 229 N HN 0.355 nan 8.380 nan 0.000 0.550 230 L N -0.009 121.175 121.223 -0.066 0.000 2.072 230 L HA -0.082 4.257 4.340 -0.002 0.000 0.205 230 L C 2.376 179.179 176.870 -0.112 0.000 1.079 230 L CA 1.233 56.033 54.840 -0.067 0.000 0.752 230 L CB -0.252 41.800 42.059 -0.012 0.000 0.906 230 L HN 0.330 nan 8.230 nan 0.000 0.436 231 E N 0.948 121.110 120.200 -0.063 0.000 2.058 231 E HA -0.315 4.034 4.350 -0.002 0.000 0.194 231 E C 2.151 178.699 176.600 -0.087 0.000 0.997 231 E CA 1.777 58.154 56.400 -0.039 0.000 0.801 231 E CB -0.038 29.658 29.700 -0.006 0.000 0.746 231 E HN 0.610 nan 8.360 nan 0.000 0.450 232 Q N -0.343 119.379 119.800 -0.130 0.000 2.364 232 Q HA -0.090 4.249 4.340 -0.002 0.000 0.207 232 Q C 0.908 176.778 176.000 -0.217 0.000 0.970 232 Q CA 1.126 56.838 55.803 -0.151 0.000 0.888 232 Q CB -0.019 28.630 28.738 -0.149 0.000 0.951 232 Q HN 0.187 nan 8.270 nan 0.000 0.469 233 N N 0.641 119.158 118.700 -0.305 0.000 2.214 233 N HA 0.066 4.805 4.740 -0.002 0.000 0.214 233 N C -0.583 174.802 175.510 -0.207 0.000 1.132 233 N CA 0.054 52.879 53.050 -0.374 0.000 0.856 233 N CB 0.544 38.521 38.487 -0.849 0.000 1.020 233 N HN 0.249 nan 8.380 nan 0.000 0.509 234 N N 1.246 119.868 118.700 -0.129 0.000 2.776 234 N HA -0.132 4.607 4.740 -0.002 0.000 0.250 234 N C -0.724 174.760 175.510 -0.043 0.000 1.112 234 N CA 1.077 54.091 53.050 -0.060 0.000 0.733 234 N CB -0.756 37.705 38.487 -0.044 0.000 1.097 234 N HN 0.448 nan 8.380 nan 0.000 0.558 235 E N -0.371 119.783 120.200 -0.078 0.000 2.299 235 E HA 0.757 5.105 4.350 -0.002 0.000 0.260 235 E C 0.150 176.691 176.600 -0.097 0.000 0.944 235 E CA -0.586 55.731 56.400 -0.137 0.000 0.815 235 E CB 1.403 31.013 29.700 -0.150 0.000 1.252 235 E HN 0.156 nan 8.360 nan 0.000 0.418 236 F N -1.914 117.917 119.950 -0.198 0.000 2.711 236 F HA 0.633 5.159 4.527 -0.002 0.000 0.313 236 F C -1.219 174.432 175.800 -0.249 0.000 1.141 236 F CA -1.200 56.661 58.000 -0.231 0.000 0.941 236 F CB 0.809 39.587 39.000 -0.371 0.000 1.349 236 F HN 0.231 nan 8.300 nan 0.000 0.464 237 I N 1.904 122.519 120.570 0.074 0.000 2.382 237 I HA 0.641 4.809 4.170 -0.002 0.000 0.285 237 I C 0.359 176.418 176.117 -0.097 0.000 1.007 237 I CA -0.382 60.893 61.300 -0.042 0.000 1.142 237 I CB 1.191 39.145 38.000 -0.076 0.000 1.289 237 I HN 0.975 nan 8.210 nan 0.000 0.453 238 G N 5.047 113.782 108.800 -0.109 0.000 2.971 238 G HA2 0.726 4.684 3.960 -0.002 0.000 0.235 238 G HA3 0.726 4.684 3.960 -0.002 0.000 0.235 238 G C -1.172 173.440 174.900 -0.481 0.000 1.351 238 G CA -0.349 44.529 45.100 -0.369 0.000 1.039 238 G HN 0.274 nan 8.290 nan 0.000 0.563 239 F N -1.078 119.145 119.950 0.456 0.000 2.551 239 F HA 0.528 5.054 4.527 -0.002 0.000 0.316 239 F C -0.075 175.917 175.800 0.321 0.000 1.089 239 F CA -1.024 57.175 58.000 0.332 0.000 0.915 239 F CB 2.442 41.573 39.000 0.218 0.000 1.186 239 F HN 0.135 nan 8.300 nan 0.000 0.456 240 V N 3.653 123.815 119.914 0.413 0.000 2.350 240 V HA 0.513 4.632 4.120 -0.002 0.000 0.276 240 V C -0.549 175.645 176.094 0.167 0.000 1.028 240 V CA -0.640 61.789 62.300 0.216 0.000 0.860 240 V CB 1.129 33.047 31.823 0.159 0.000 0.990 240 V HN 0.532 nan 8.190 nan 0.000 0.453 241 V N 4.124 124.108 119.914 0.116 0.000 2.443 241 V HA 0.567 4.686 4.120 -0.002 0.000 0.293 241 V C 0.858 176.956 176.094 0.007 0.000 1.021 241 V CA -0.617 61.717 62.300 0.057 0.000 0.848 241 V CB 1.623 33.494 31.823 0.079 0.000 0.998 241 V HN 0.916 nan 8.190 nan 0.000 0.424 242 G N 3.040 111.820 108.800 -0.033 0.000 2.321 242 G HA2 0.317 4.276 3.960 -0.002 0.000 0.237 242 G HA3 0.317 4.276 3.960 -0.002 0.000 0.237 242 G C 1.149 175.998 174.900 -0.086 0.000 1.282 242 G CA 0.303 45.371 45.100 -0.054 0.000 0.886 242 G HN 1.141 nan 8.290 nan 0.000 0.528 243 A N 2.392 125.172 122.820 -0.066 0.000 1.986 243 A HA -0.168 4.150 4.320 -0.002 0.000 0.220 243 A C 2.128 179.574 177.584 -0.231 0.000 1.171 243 A CA 1.794 53.797 52.037 -0.057 0.000 0.640 243 A CB -0.228 18.775 19.000 0.005 0.000 0.811 243 A HN 0.814 nan 8.150 nan 0.000 0.451 244 N N -0.776 117.701 118.700 -0.372 0.000 2.280 244 N HA 0.034 4.773 4.740 -0.002 0.000 0.192 244 N C -0.263 174.678 175.510 -0.949 0.000 1.109 244 N CA 0.486 53.060 53.050 -0.792 0.000 0.855 244 N CB 0.025 38.311 38.487 -0.335 0.000 0.974 244 N HN 0.150 nan 8.380 nan 0.000 0.482 245 S N 1.472 116.844 115.700 -0.547 0.000 4.120 245 S HA 0.186 4.654 4.470 -0.002 0.000 0.196 245 S C 0.366 174.828 174.600 -0.229 0.000 1.447 245 S CA -0.758 57.243 58.200 -0.330 0.000 0.939 245 S CB -0.720 62.364 63.200 -0.194 0.000 1.496 245 S HN 0.305 nan 8.310 nan 0.000 0.460 246 Y N 1.102 121.416 120.300 0.024 0.000 2.207 246 Y HA -0.203 4.346 4.550 -0.002 0.000 0.287 246 Y C 2.208 178.138 175.900 0.050 0.000 1.156 246 Y CA 0.796 58.917 58.100 0.036 0.000 1.182 246 Y CB -0.172 38.308 38.460 0.034 0.000 0.979 246 Y HN 0.414 nan 8.280 nan 0.000 0.521 247 D N 0.364 120.856 120.400 0.153 0.000 2.077 247 D HA -0.144 4.495 4.640 -0.002 0.000 0.196 247 D C 1.846 178.237 176.300 0.153 0.000 0.986 247 D CA 1.555 55.636 54.000 0.134 0.000 0.829 247 D CB -0.194 40.658 40.800 0.086 0.000 0.983 247 D HN 0.372 nan 8.370 nan 0.000 0.453 248 E N 0.593 120.842 120.200 0.082 0.000 2.085 248 E HA -0.171 4.178 4.350 -0.002 0.000 0.194 248 E C 1.899 178.587 176.600 0.147 0.000 0.994 248 E CA 0.678 57.124 56.400 0.077 0.000 0.801 248 E CB -0.275 29.281 29.700 -0.240 0.000 0.743 248 E HN 0.162 nan 8.360 nan 0.000 0.453 249 M N 0.914 120.573 119.600 0.100 0.000 2.065 249 M HA -0.211 4.267 4.480 -0.002 0.000 0.259 249 M C 1.899 178.303 176.300 0.173 0.000 1.069 249 M CA 1.688 57.068 55.300 0.133 0.000 1.110 249 M CB -0.397 32.277 32.600 0.124 0.000 1.328 249 M HN 0.059 nan 8.290 nan 0.000 0.405 250 N N -0.919 117.888 118.700 0.179 0.000 2.069 250 N HA -0.251 4.488 4.740 -0.002 0.000 0.191 250 N C 1.972 177.584 175.510 0.170 0.000 1.031 250 N CA 1.973 55.120 53.050 0.163 0.000 0.852 250 N CB -0.501 38.078 38.487 0.154 0.000 1.018 250 N HN 0.590 nan 8.380 nan 0.000 0.423 251 Y N 1.470 121.835 120.300 0.109 0.000 2.165 251 Y HA -0.097 4.452 4.550 -0.002 0.000 0.286 251 Y C 2.409 178.387 175.900 0.130 0.000 1.155 251 Y CA 1.450 59.608 58.100 0.096 0.000 1.164 251 Y CB -0.280 38.238 38.460 0.097 0.000 0.978 251 Y HN 0.071 nan 8.280 nan 0.000 0.513 252 I N -0.418 120.323 120.570 0.284 0.000 2.163 252 I HA -0.296 3.873 4.170 -0.002 0.000 0.240 252 I C 2.540 178.809 176.117 0.253 0.000 1.081 252 I CA 1.553 63.045 61.300 0.321 0.000 1.353 252 I CB -0.356 37.834 38.000 0.317 0.000 1.054 252 I HN 0.082 nan 8.210 nan 0.000 0.407 253 R N 0.991 121.608 120.500 0.194 0.000 2.105 253 R HA -0.151 4.187 4.340 -0.002 0.000 0.239 253 R C 2.061 178.413 176.300 0.088 0.000 1.135 253 R CA 2.223 58.418 56.100 0.159 0.000 0.967 253 R CB -1.090 29.294 30.300 0.140 0.000 0.861 253 R HN 0.262 nan 8.270 nan 0.000 0.442 254 T N -0.673 113.891 114.554 0.016 0.000 2.701 254 T HA -0.139 4.209 4.350 -0.002 0.000 0.263 254 T C 1.364 175.989 174.700 -0.126 0.000 1.040 254 T CA 1.626 63.689 62.100 -0.062 0.000 1.147 254 T CB -0.504 68.298 68.868 -0.110 0.000 0.865 254 T HN 0.416 nan 8.240 nan 0.000 0.426 255 Y N 0.361 120.389 120.300 -0.453 0.000 2.517 255 Y HA 0.292 4.840 4.550 -0.002 0.000 0.281 255 Y C -0.123 175.387 175.900 -0.650 0.000 1.125 255 Y CA 0.108 57.823 58.100 -0.642 0.000 1.283 255 Y CB 0.290 38.122 38.460 -1.047 0.000 1.042 255 Y HN 0.062 nan 8.280 nan 0.000 0.547 256 F N 2.098 122.071 119.950 0.039 0.000 2.449 256 F HA 0.388 4.914 4.527 -0.002 0.000 0.329 256 F C -1.804 174.027 175.800 0.052 0.000 1.245 256 F CA -3.399 54.630 58.000 0.048 0.000 1.193 256 F CB 0.490 39.615 39.000 0.207 0.000 1.425 256 F HN -0.099 nan 8.300 nan 0.000 0.544 257 P HA -0.174 nan 4.420 nan 0.000 0.216 257 P C 0.420 177.794 177.300 0.123 0.000 1.153 257 P CA 1.575 64.738 63.100 0.106 0.000 0.858 257 P CB 0.367 32.099 31.700 0.052 0.000 0.789 258 N N -0.653 118.075 118.700 0.046 0.000 2.273 258 N HA 0.068 4.807 4.740 -0.002 0.000 0.231 258 N C 0.477 175.829 175.510 -0.264 0.000 1.134 258 N CA -0.095 52.855 53.050 -0.168 0.000 0.856 258 N CB -0.474 37.936 38.487 -0.128 0.000 1.068 258 N HN 0.304 nan 8.380 nan 0.000 0.510 259 C N -0.221 119.033 119.300 -0.077 0.000 2.595 259 C HA 0.421 4.880 4.460 -0.002 0.000 0.384 259 C C 0.524 175.353 174.990 -0.268 0.000 1.289 259 C CA -1.232 57.757 59.018 -0.048 0.000 2.372 259 C CB -0.949 26.951 27.740 0.267 0.000 2.593 259 C HN 0.261 nan 8.230 nan 0.000 0.639 260 Y N 1.351 121.465 120.300 -0.310 0.000 2.313 260 Y HA 0.647 5.196 4.550 -0.002 0.000 0.332 260 Y C 0.683 176.625 175.900 0.071 0.000 1.071 260 Y CA -0.107 57.793 58.100 -0.333 0.000 1.169 260 Y CB 0.639 38.455 38.460 -1.074 0.000 1.192 260 Y HN 0.535 nan 8.280 nan 0.000 0.487 261 I N 4.653 125.374 120.570 0.252 0.000 2.509 261 I HA 0.302 4.471 4.170 -0.002 0.000 0.293 261 I C -1.328 174.878 176.117 0.148 0.000 1.020 261 I CA -1.053 60.419 61.300 0.286 0.000 1.088 261 I CB 2.039 40.168 38.000 0.215 0.000 1.267 261 I HN 0.341 nan 8.210 nan 0.000 0.430 262 L N 5.209 126.427 121.223 -0.008 0.000 2.325 262 L HA 0.546 4.885 4.340 -0.002 0.000 0.281 262 L C -0.514 176.316 176.870 -0.066 0.000 1.004 262 L CA 0.235 54.938 54.840 -0.228 0.000 0.823 262 L CB 1.729 43.351 42.059 -0.728 0.000 1.236 262 L HN 0.528 nan 8.230 nan 0.000 0.415 263 S N 7.185 122.865 115.700 -0.034 0.000 2.622 263 S HA 0.650 5.119 4.470 -0.002 0.000 0.283 263 S C -2.670 171.923 174.600 -0.012 0.000 1.197 263 S CA -1.193 57.008 58.200 0.000 0.000 1.146 263 S CB 0.593 63.812 63.200 0.031 0.000 1.007 263 S HN 0.585 nan 8.310 nan 0.000 0.478 264 P HA 0.622 nan 4.420 nan 0.000 0.281 264 P C 0.660 177.956 177.300 -0.007 0.000 1.264 264 P CA -0.026 63.069 63.100 -0.008 0.000 0.824 264 P CB 1.574 33.277 31.700 0.006 0.000 1.092 265 G N 0.590 109.386 108.800 -0.007 0.000 3.465 265 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.196 265 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.196 265 G C -0.014 174.887 174.900 0.002 0.000 1.170 265 G CA -0.405 44.693 45.100 -0.003 0.000 0.887 265 G HN 0.456 nan 8.290 nan 0.000 0.444 266 I N 3.065 123.634 120.570 -0.002 0.000 2.683 266 I HA 0.469 4.637 4.170 -0.002 0.000 0.286 266 I C 1.189 177.284 176.117 -0.036 0.000 1.175 266 I CA 1.270 62.573 61.300 0.004 0.000 1.429 266 I CB 0.036 38.039 38.000 0.006 0.000 1.371 266 I HN 0.414 nan 8.210 nan 0.000 0.569 267 G N 3.668 112.472 108.800 0.008 0.000 3.086 267 G HA2 0.557 4.515 3.960 -0.002 0.000 0.282 267 G HA3 0.557 4.515 3.960 -0.002 0.000 0.282 267 G C 0.502 175.462 174.900 0.100 0.000 1.343 267 G CA 0.096 45.202 45.100 0.011 0.000 0.895 267 G HN 0.567 nan 8.290 nan 0.000 0.557 268 A N -1.094 121.801 122.820 0.126 0.000 1.902 268 A HA 0.033 4.352 4.320 -0.002 0.000 0.217 268 A C 1.866 179.518 177.584 0.114 0.000 1.181 268 A CA 1.667 53.803 52.037 0.165 0.000 0.623 268 A CB -0.323 18.764 19.000 0.144 0.000 0.818 268 A HN 0.499 nan 8.150 nan 0.000 0.443 269 Q N -0.324 119.527 119.800 0.085 0.000 2.220 269 Q HA 0.100 4.438 4.340 -0.002 0.000 0.205 269 Q C -0.783 175.257 176.000 0.066 0.000 0.865 269 Q CA -0.104 55.739 55.803 0.068 0.000 0.960 269 Q CB 0.205 28.977 28.738 0.056 0.000 1.097 269 Q HN 0.910 nan 8.270 nan 0.000 0.493 270 N N -1.778 116.967 118.700 0.075 0.000 3.116 270 N HA 0.360 5.099 4.740 -0.002 0.000 0.244 270 N C -0.623 174.942 175.510 0.091 0.000 1.485 270 N CA 0.143 53.239 53.050 0.076 0.000 0.884 270 N CB 0.839 39.363 38.487 0.061 0.000 1.415 270 N HN -0.006 nan 8.380 nan 0.000 0.524 271 G N 0.214 109.078 108.800 0.107 0.000 3.019 271 G HA2 0.004 3.962 3.960 -0.002 0.000 0.686 271 G HA3 0.004 3.962 3.960 -0.002 0.000 0.686 271 G C -1.715 173.274 174.900 0.149 0.000 1.056 271 G CA -0.278 44.904 45.100 0.137 0.000 0.774 271 G HN 0.928 nan 8.290 nan 0.000 0.583 272 D N 1.931 122.444 120.400 0.189 0.000 2.454 272 D HA 0.418 5.057 4.640 -0.002 0.000 0.225 272 D C 1.505 177.888 176.300 0.139 0.000 1.081 272 D CA -0.757 53.321 54.000 0.129 0.000 0.864 272 D CB 1.329 42.163 40.800 0.056 0.000 1.040 272 D HN 0.285 nan 8.370 nan 0.000 0.517 273 L N 5.097 126.399 121.223 0.131 0.000 2.012 273 L HA -0.156 4.183 4.340 -0.002 0.000 0.210 273 L C 2.165 179.095 176.870 0.100 0.000 1.073 273 L CA 1.799 56.714 54.840 0.124 0.000 0.748 273 L CB -0.672 41.469 42.059 0.136 0.000 0.891 273 L HN 0.656 nan 8.230 nan 0.000 0.431 274 H N -0.285 118.790 119.070 0.008 0.000 2.353 274 H HA -0.215 4.339 4.556 -0.002 0.000 0.300 274 H C 2.248 177.555 175.328 -0.035 0.000 1.090 274 H CA 2.166 58.199 56.048 -0.025 0.000 1.327 274 H CB 0.226 29.957 29.762 -0.050 0.000 1.383 274 H HN 0.357 nan 8.280 nan 0.000 0.508 275 K N -0.351 120.014 120.400 -0.058 0.000 2.025 275 K HA -0.096 4.223 4.320 -0.002 0.000 0.207 275 K C 2.283 178.827 176.600 -0.094 0.000 1.049 275 K CA 1.774 57.934 56.287 -0.212 0.000 0.933 275 K CB 0.098 32.316 32.500 -0.469 0.000 0.714 275 K HN 0.233 nan 8.250 nan 0.000 0.438 276 T N 1.903 116.533 114.554 0.128 0.000 2.674 276 T HA -0.173 4.176 4.350 -0.002 0.000 0.265 276 T C 1.653 176.420 174.700 0.111 0.000 1.039 276 T CA 1.338 63.586 62.100 0.247 0.000 1.150 276 T CB -0.275 68.734 68.868 0.236 0.000 0.864 276 T HN 0.107 nan 8.240 nan 0.000 0.427 277 L N 1.145 122.395 121.223 0.045 0.000 2.046 277 L HA -0.077 4.262 4.340 -0.002 0.000 0.208 277 L C 2.509 179.390 176.870 0.019 0.000 1.077 277 L CA 1.915 56.778 54.840 0.038 0.000 0.747 277 L CB -1.393 40.676 42.059 0.017 0.000 0.896 277 L HN 0.235 nan 8.230 nan 0.000 0.432 278 T N -0.145 114.316 114.554 -0.154 0.000 2.746 278 T HA -0.148 4.201 4.350 -0.002 0.000 0.267 278 T C 1.780 176.472 174.700 -0.013 0.000 1.039 278 T CA 1.484 63.472 62.100 -0.187 0.000 1.142 278 T CB -0.368 68.197 68.868 -0.505 0.000 0.866 278 T HN 0.376 nan 8.240 nan 0.000 0.444 279 N N 1.010 119.718 118.700 0.014 0.000 2.149 279 N HA -0.065 4.673 4.740 -0.002 0.000 0.188 279 N C 1.948 177.534 175.510 0.127 0.000 1.019 279 N CA 1.353 54.457 53.050 0.090 0.000 0.857 279 N CB -0.372 38.206 38.487 0.152 0.000 0.997 279 N HN 0.513 nan 8.380 nan 0.000 0.426 280 G N -1.148 107.734 108.800 0.136 0.000 3.088 280 G HA2 -0.060 3.898 3.960 -0.002 0.000 0.217 280 G HA3 -0.060 3.898 3.960 -0.002 0.000 0.217 280 G C 0.152 175.142 174.900 0.149 0.000 1.159 280 G CA -0.446 44.739 45.100 0.141 0.000 0.760 280 G HN 0.253 nan 8.290 nan 0.000 0.550 281 Y N 2.086 122.411 120.300 0.042 0.000 2.811 281 Y HA 0.238 4.786 4.550 -0.002 0.000 0.334 281 Y C 0.038 175.990 175.900 0.087 0.000 1.247 281 Y CA 0.003 58.129 58.100 0.044 0.000 1.526 281 Y CB 0.217 38.670 38.460 -0.013 0.000 1.284 281 Y HN 0.197 nan 8.280 nan 0.000 0.586 282 H N 5.512 124.040 119.070 -0.904 0.000 2.894 282 H HA 0.245 4.799 4.556 -0.002 0.000 0.367 282 H C 0.225 174.942 175.328 -1.018 0.000 1.144 282 H CA -0.697 54.878 56.048 -0.789 0.000 1.180 282 H CB 1.940 31.463 29.762 -0.399 0.000 1.758 282 H HN 0.839 nan 8.280 nan 0.000 0.541 283 K N 1.356 121.262 120.400 -0.824 0.000 2.074 283 K HA -0.055 4.264 4.320 -0.002 0.000 0.209 283 K C 0.625 177.227 176.600 0.003 0.000 1.048 283 K CA 1.344 57.479 56.287 -0.252 0.000 0.926 283 K CB 0.022 32.435 32.500 -0.145 0.000 0.713 283 K HN 0.185 nan 8.250 nan 0.000 0.444 284 S N 1.990 117.779 115.700 0.148 0.000 3.530 284 S HA 0.070 4.538 4.470 -0.002 0.000 0.279 284 S C 0.397 174.889 174.600 -0.181 0.000 1.280 284 S CA -0.601 57.557 58.200 -0.070 0.000 0.946 284 S CB -0.310 62.825 63.200 -0.108 0.000 1.501 284 S HN 0.313 nan 8.310 nan 0.000 0.498 285 Y N 1.138 121.387 120.300 -0.086 0.000 2.616 285 Y HA 0.034 4.583 4.550 -0.002 0.000 0.296 285 Y C 2.022 177.883 175.900 -0.064 0.000 1.154 285 Y CA 0.321 58.363 58.100 -0.096 0.000 1.325 285 Y CB -0.574 37.873 38.460 -0.023 0.000 1.007 285 Y HN 0.552 nan 8.280 nan 0.000 0.542 286 E N 2.288 122.359 120.200 -0.214 0.000 2.396 286 E HA -0.229 4.119 4.350 -0.002 0.000 0.200 286 E C 0.896 177.465 176.600 -0.052 0.000 1.023 286 E CA 1.143 57.493 56.400 -0.082 0.000 0.857 286 E CB -0.377 29.262 29.700 -0.103 0.000 0.775 286 E HN 0.609 nan 8.360 nan 0.000 0.525 287 K N 0.206 120.457 120.400 -0.248 0.000 2.487 287 K HA 0.078 4.397 4.320 -0.002 0.000 0.192 287 K C 0.293 176.810 176.600 -0.138 0.000 1.027 287 K CA 0.053 56.075 56.287 -0.443 0.000 1.054 287 K CB 0.174 32.185 32.500 -0.815 0.000 0.824 287 K HN 0.067 nan 8.250 nan 0.000 0.510 288 I N 1.169 121.733 120.570 -0.010 0.000 2.796 288 I HA 0.153 4.322 4.170 -0.002 0.000 0.277 288 I C -1.219 174.944 176.117 0.077 0.000 1.331 288 I CA -0.834 60.499 61.300 0.056 0.000 0.983 288 I CB 0.465 38.510 38.000 0.075 0.000 1.410 288 I HN -0.104 nan 8.210 nan 0.000 0.561 289 L N 5.590 126.852 121.223 0.064 0.000 2.410 289 L HA 0.346 4.685 4.340 -0.002 0.000 0.273 289 L C -0.155 176.726 176.870 0.017 0.000 1.144 289 L CA -0.155 54.712 54.840 0.045 0.000 0.863 289 L CB 0.470 42.542 42.059 0.022 0.000 1.140 289 L HN 0.270 nan 8.230 nan 0.000 0.463 290 I N 3.411 123.994 120.570 0.022 0.000 2.307 290 I HA 0.167 4.336 4.170 -0.002 0.000 0.289 290 I C 0.034 176.135 176.117 -0.027 0.000 1.021 290 I CA -0.269 61.035 61.300 0.007 0.000 1.224 290 I CB 1.049 39.062 38.000 0.022 0.000 1.376 290 I HN 0.574 nan 8.210 nan 0.000 0.470 291 N N 7.531 126.206 118.700 -0.041 0.000 2.434 291 N HA 0.410 5.149 4.740 -0.002 0.000 0.272 291 N C -1.032 174.419 175.510 -0.099 0.000 1.040 291 N CA -0.321 52.693 53.050 -0.059 0.000 0.956 291 N CB 0.897 39.359 38.487 -0.040 0.000 1.108 291 N HN 0.299 nan 8.380 nan 0.000 0.481 292 I N 2.787 123.268 120.570 -0.148 0.000 2.406 292 I HA 0.390 4.559 4.170 -0.002 0.000 0.290 292 I C 1.051 177.077 176.117 -0.151 0.000 0.999 292 I CA -0.517 60.639 61.300 -0.239 0.000 1.124 292 I CB 0.900 38.604 38.000 -0.493 0.000 1.289 292 I HN 0.757 nan 8.210 nan 0.000 0.441 293 G N 5.497 114.231 108.800 -0.111 0.000 2.508 293 G HA2 0.117 4.076 3.960 -0.002 0.000 0.217 293 G HA3 0.117 4.076 3.960 -0.002 0.000 0.217 293 G C 1.227 176.101 174.900 -0.044 0.000 2.004 293 G CA -0.087 44.976 45.100 -0.061 0.000 0.750 293 G HN 0.487 nan 8.290 nan 0.000 0.730 294 R N 0.711 121.191 120.500 -0.034 0.000 2.133 294 R HA -0.107 4.232 4.340 -0.002 0.000 0.247 294 R C 2.776 179.097 176.300 0.036 0.000 1.151 294 R CA 1.360 57.463 56.100 0.004 0.000 0.971 294 R CB -0.419 29.886 30.300 0.009 0.000 0.866 294 R HN 0.345 nan 8.270 nan 0.000 0.447 295 A N 0.600 123.429 122.820 0.015 0.000 2.024 295 A HA -0.154 4.164 4.320 -0.002 0.000 0.220 295 A C 1.986 179.658 177.584 0.146 0.000 1.164 295 A CA 1.340 53.429 52.037 0.087 0.000 0.643 295 A CB -0.310 18.714 19.000 0.040 0.000 0.806 295 A HN 0.236 nan 8.150 nan 0.000 0.451 296 I N -1.137 119.475 120.570 0.069 0.000 2.681 296 I HA -0.098 4.071 4.170 -0.002 0.000 0.247 296 I C 2.716 178.882 176.117 0.080 0.000 1.091 296 I CA 1.395 62.753 61.300 0.097 0.000 1.442 296 I CB -0.495 37.541 38.000 0.059 0.000 1.219 296 I HN 0.402 nan 8.210 nan 0.000 0.451 297 T N -1.278 113.314 114.554 0.064 0.000 2.915 297 T HA -0.075 4.273 4.350 -0.002 0.000 0.269 297 T C 1.636 176.451 174.700 0.192 0.000 1.071 297 T CA 1.020 63.178 62.100 0.097 0.000 1.132 297 T CB -0.233 68.702 68.868 0.112 0.000 0.878 297 T HN 0.228 nan 8.240 nan 0.000 0.479 298 K N 0.924 121.409 120.400 0.141 0.000 2.367 298 K HA 0.192 4.510 4.320 -0.002 0.000 0.194 298 K C 0.801 177.475 176.600 0.124 0.000 1.027 298 K CA -0.340 56.030 56.287 0.137 0.000 1.075 298 K CB 0.151 32.707 32.500 0.093 0.000 0.845 298 K HN 0.292 nan 8.250 nan 0.000 0.529 299 N N 2.464 121.239 118.700 0.126 0.000 2.492 299 N HA -0.003 4.736 4.740 -0.002 0.000 0.262 299 N C -1.783 173.788 175.510 0.102 0.000 1.202 299 N CA -1.098 52.029 53.050 0.127 0.000 0.926 299 N CB 1.140 39.720 38.487 0.155 0.000 1.078 299 N HN -0.094 nan 8.380 nan 0.000 0.454 300 P HA -0.074 nan 4.420 nan 0.000 0.228 300 P C -0.663 176.392 177.300 -0.409 0.000 1.151 300 P CA 1.207 64.216 63.100 -0.151 0.000 0.770 300 P CB -0.021 31.549 31.700 -0.216 0.000 0.786 301 Y N 0.008 120.388 120.300 0.134 0.000 2.748 301 Y HA 0.290 4.839 4.550 -0.002 0.000 0.359 301 Y C -1.428 174.529 175.900 0.095 0.000 1.030 301 Y CA -2.445 55.728 58.100 0.122 0.000 1.169 301 Y CB 0.881 39.398 38.460 0.094 0.000 1.127 301 Y HN -0.086 nan 8.280 nan 0.000 0.644 302 P HA -0.296 nan 4.420 nan 0.000 0.215 302 P C 1.480 178.841 177.300 0.102 0.000 1.157 302 P CA 1.617 64.760 63.100 0.072 0.000 0.874 302 P CB 0.515 32.156 31.700 -0.098 0.000 0.790 303 Q N -0.122 119.749 119.800 0.118 0.000 2.084 303 Q HA -0.208 4.130 4.340 -0.002 0.000 0.202 303 Q C 2.321 178.417 176.000 0.161 0.000 0.978 303 Q CA 1.769 57.677 55.803 0.176 0.000 0.844 303 Q CB -0.245 28.599 28.738 0.178 0.000 0.898 303 Q HN -0.101 nan 8.270 nan 0.000 0.426 304 K N 0.485 120.970 120.400 0.142 0.000 2.057 304 K HA -0.053 4.266 4.320 -0.002 0.000 0.206 304 K C 1.729 178.345 176.600 0.027 0.000 1.050 304 K CA 1.478 57.806 56.287 0.069 0.000 0.935 304 K CB -0.679 31.863 32.500 0.070 0.000 0.715 304 K HN 0.302 nan 8.250 nan 0.000 0.439 305 A N 0.688 123.565 122.820 0.094 0.000 1.865 305 A HA -0.114 4.205 4.320 -0.002 0.000 0.217 305 A C 2.415 180.087 177.584 0.147 0.000 1.191 305 A CA 2.454 54.562 52.037 0.119 0.000 0.623 305 A CB -1.258 17.856 19.000 0.189 0.000 0.826 305 A HN 0.412 nan 8.150 nan 0.000 0.444 306 A N -1.048 121.845 122.820 0.121 0.000 1.908 306 A HA -0.249 4.069 4.320 -0.002 0.000 0.218 306 A C 2.230 179.674 177.584 -0.234 0.000 1.181 306 A CA 1.913 53.996 52.037 0.077 0.000 0.627 306 A CB -0.650 18.448 19.000 0.163 0.000 0.818 306 A HN 0.681 nan 8.150 nan 0.000 0.445 307 Q N -1.072 118.433 119.800 -0.492 0.000 2.084 307 Q HA -0.204 4.135 4.340 -0.002 0.000 0.202 307 Q C 2.118 177.914 176.000 -0.341 0.000 0.978 307 Q CA 1.801 57.090 55.803 -0.856 0.000 0.844 307 Q CB -0.188 28.262 28.738 -0.481 0.000 0.898 307 Q HN 0.759 nan 8.270 nan 0.000 0.426 308 M N -0.637 118.837 119.600 -0.211 0.000 2.086 308 M HA -0.212 4.266 4.480 -0.002 0.000 0.261 308 M C 1.460 177.629 176.300 -0.218 0.000 1.067 308 M CA 1.576 56.743 55.300 -0.221 0.000 1.116 308 M CB -0.135 32.281 32.600 -0.307 0.000 1.348 308 M HN 0.238 nan 8.290 nan 0.000 0.407 309 Y N -0.815 119.452 120.300 -0.055 0.000 2.181 309 Y HA -0.276 4.272 4.550 -0.002 0.000 0.288 309 Y C 2.302 178.188 175.900 -0.022 0.000 1.146 309 Y CA 2.145 60.228 58.100 -0.028 0.000 1.164 309 Y CB -1.185 37.269 38.460 -0.011 0.000 0.982 309 Y HN 0.372 nan 8.280 nan 0.000 0.515 310 Y N 1.192 121.472 120.300 -0.033 0.000 2.128 310 Y HA -0.304 4.244 4.550 -0.002 0.000 0.284 310 Y C 1.986 177.851 175.900 -0.058 0.000 1.154 310 Y CA 2.010 60.073 58.100 -0.062 0.000 1.149 310 Y CB -0.361 37.985 38.460 -0.190 0.000 0.976 310 Y HN 0.081 nan 8.280 nan 0.000 0.505 311 D N -0.255 120.157 120.400 0.020 0.000 2.117 311 D HA -0.175 4.463 4.640 -0.002 0.000 0.198 311 D C 2.111 178.358 176.300 -0.088 0.000 0.982 311 D CA 1.462 55.443 54.000 -0.033 0.000 0.828 311 D CB -0.334 40.457 40.800 -0.015 0.000 0.967 311 D HN 0.554 nan 8.370 nan 0.000 0.464 312 Q N -0.015 119.741 119.800 -0.072 0.000 2.084 312 Q HA -0.066 4.272 4.340 -0.002 0.000 0.202 312 Q C 2.470 178.439 176.000 -0.051 0.000 0.978 312 Q CA 0.720 56.492 55.803 -0.052 0.000 0.844 312 Q CB 0.027 28.749 28.738 -0.026 0.000 0.898 312 Q HN 0.353 nan 8.270 nan 0.000 0.426 313 I N 1.165 121.696 120.570 -0.065 0.000 2.226 313 I HA -0.304 3.865 4.170 -0.002 0.000 0.245 313 I C 2.412 178.417 176.117 -0.186 0.000 1.100 313 I CA 0.784 62.025 61.300 -0.099 0.000 1.374 313 I CB -0.585 37.362 38.000 -0.089 0.000 1.057 313 I HN 0.352 nan 8.210 nan 0.000 0.413 314 N N 1.605 120.139 118.700 -0.277 0.000 2.049 314 N HA -0.284 4.454 4.740 -0.002 0.000 0.198 314 N C 1.887 177.297 175.510 -0.167 0.000 1.030 314 N CA 2.411 55.298 53.050 -0.272 0.000 0.870 314 N CB -0.002 38.323 38.487 -0.269 0.000 1.045 314 N HN 0.391 nan 8.380 nan 0.000 0.434 315 A N 0.670 123.420 122.820 -0.117 0.000 1.969 315 A HA -0.028 4.291 4.320 -0.002 0.000 0.218 315 A C 2.351 179.896 177.584 -0.066 0.000 1.169 315 A CA 0.830 52.818 52.037 -0.081 0.000 0.635 315 A CB -0.428 18.534 19.000 -0.064 0.000 0.810 315 A HN 0.391 nan 8.150 nan 0.000 0.445 316 I N -0.504 120.037 120.570 -0.048 0.000 2.353 316 I HA -0.196 3.973 4.170 -0.002 0.000 0.248 316 I C 2.326 178.384 176.117 -0.098 0.000 1.119 316 I CA 0.762 62.063 61.300 0.002 0.000 1.417 316 I CB -0.223 37.799 38.000 0.037 0.000 1.078 316 I HN 0.272 nan 8.210 nan 0.000 0.421 317 L N 0.610 121.745 121.223 -0.148 0.000 1.994 317 L HA -0.245 4.094 4.340 -0.002 0.000 0.208 317 L C 2.675 179.437 176.870 -0.179 0.000 1.071 317 L CA 1.460 56.179 54.840 -0.202 0.000 0.745 317 L CB -0.672 41.175 42.059 -0.353 0.000 0.892 317 L HN 0.226 nan 8.230 nan 0.000 0.431 318 K N 0.284 120.598 120.400 -0.145 0.000 2.034 318 K HA -0.327 3.991 4.320 -0.002 0.000 0.214 318 K C 2.158 178.695 176.600 -0.106 0.000 1.051 318 K CA 2.262 58.487 56.287 -0.103 0.000 0.931 318 K CB -0.203 32.248 32.500 -0.081 0.000 0.715 318 K HN 0.316 nan 8.250 nan 0.000 0.446 319 Q N 0.120 119.858 119.800 -0.103 0.000 2.084 319 Q HA -0.154 4.185 4.340 -0.002 0.000 0.202 319 Q C 1.860 177.764 176.000 -0.161 0.000 0.978 319 Q CA 1.571 57.318 55.803 -0.094 0.000 0.844 319 Q CB 0.004 28.723 28.738 -0.032 0.000 0.898 319 Q HN 0.418 nan 8.270 nan 0.000 0.426 320 N N -0.251 118.275 118.700 -0.291 0.000 2.188 320 N HA -0.101 4.637 4.740 -0.002 0.000 0.184 320 N C 1.751 176.967 175.510 -0.489 0.000 1.018 320 N CA 1.133 53.829 53.050 -0.590 0.000 0.858 320 N CB -0.072 37.697 38.487 -1.196 0.000 0.989 320 N HN 0.376 nan 8.380 nan 0.000 0.426 321 M N 0.982 120.427 119.600 -0.259 0.000 2.213 321 M HA -0.094 4.384 4.480 -0.002 0.000 0.263 321 M C 0.953 177.224 176.300 -0.048 0.000 1.062 321 M CA 1.246 56.513 55.300 -0.055 0.000 1.105 321 M CB -0.448 32.151 32.600 -0.002 0.000 1.385 321 M HN 0.113 nan 8.290 nan 0.000 0.417 322 E N 0.487 120.640 120.200 -0.078 0.000 2.476 322 E HA 0.014 4.363 4.350 -0.002 0.000 0.191 322 E C 0.891 177.459 176.600 -0.053 0.000 1.064 322 E CA -0.211 56.158 56.400 -0.052 0.000 0.866 322 E CB 0.154 29.823 29.700 -0.050 0.000 0.952 322 E HN 0.399 nan 8.360 nan 0.000 0.492 323 S N 0.000 115.656 115.700 -0.073 0.000 2.498 323 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 323 S CA 0.000 58.166 58.200 -0.056 0.000 1.107 323 S CB 0.000 63.155 63.200 -0.074 0.000 0.593 323 S HN 0.000 nan 8.310 nan 0.000 0.517