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 1ms7_1_B DATA FIRST_RESID 1 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.614 176.600 0.023 0.000 0.988 1 K CA 0.000 56.294 56.287 0.011 0.000 0.838 1 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 2 T N 2.871 117.442 114.554 0.029 0.000 2.867 2 T HA 0.087 4.436 4.350 -0.002 0.000 0.297 2 T C 0.066 174.786 174.700 0.034 0.000 0.989 2 T CA -0.224 61.908 62.100 0.053 0.000 1.159 2 T CB 0.522 69.410 68.868 0.034 0.000 0.928 2 T HN 0.294 nan 8.240 nan 0.000 0.538 3 V N 5.221 125.170 119.914 0.058 0.000 2.508 3 V HA 0.100 4.219 4.120 -0.002 0.000 0.281 3 V C 0.502 176.618 176.094 0.037 0.000 1.041 3 V CA -0.456 61.816 62.300 -0.047 0.000 1.016 3 V CB 1.141 32.782 31.823 -0.302 0.000 0.984 3 V HN 0.651 nan 8.190 nan 0.000 0.478 4 V N 6.877 126.783 119.914 -0.013 0.000 2.389 4 V HA 0.204 4.323 4.120 -0.002 0.000 0.264 4 V C 0.156 176.250 176.094 0.001 0.000 1.049 4 V CA -0.242 62.066 62.300 0.013 0.000 0.932 4 V CB 1.330 33.148 31.823 -0.007 0.000 1.011 4 V HN 0.616 nan 8.190 nan 0.000 0.475 5 V N 4.503 124.447 119.914 0.049 0.000 2.407 5 V HA 0.374 4.492 4.120 -0.002 0.000 0.278 5 V C 0.476 176.560 176.094 -0.016 0.000 1.037 5 V CA -0.176 62.135 62.300 0.018 0.000 0.900 5 V CB 1.710 33.575 31.823 0.069 0.000 0.983 5 V HN 0.884 nan 8.190 nan 0.000 0.459 6 T N 3.641 118.166 114.554 -0.049 0.000 2.824 6 T HA 0.642 4.991 4.350 -0.002 0.000 0.280 6 T C -0.310 174.334 174.700 -0.093 0.000 0.995 6 T CA -0.014 62.046 62.100 -0.068 0.000 1.009 6 T CB 1.415 70.244 68.868 -0.065 0.000 0.955 6 T HN 0.941 nan 8.240 nan 0.000 0.452 7 T N 3.457 117.934 114.554 -0.128 0.000 2.681 7 T HA 0.698 5.047 4.350 -0.002 0.000 0.296 7 T C -1.721 172.859 174.700 -0.200 0.000 1.157 7 T CA -0.654 61.352 62.100 -0.157 0.000 1.025 7 T CB 1.185 69.959 68.868 -0.157 0.000 1.441 7 T HN 0.684 nan 8.240 nan 0.000 0.504 8 I N 1.349 121.785 120.570 -0.222 0.000 2.769 8 I HA 0.531 4.700 4.170 -0.002 0.000 0.298 8 I C -1.138 174.874 176.117 -0.175 0.000 1.128 8 I CA -1.309 59.846 61.300 -0.242 0.000 1.031 8 I CB 1.767 39.517 38.000 -0.416 0.000 1.235 8 I HN 0.582 nan 8.210 nan 0.000 0.423 9 L N 6.108 127.252 121.223 -0.131 0.000 2.515 9 L HA 0.281 4.620 4.340 -0.002 0.000 0.281 9 L C -0.636 176.221 176.870 -0.022 0.000 1.131 9 L CA 0.419 55.219 54.840 -0.066 0.000 0.905 9 L CB -0.135 41.910 42.059 -0.023 0.000 1.246 9 L HN 0.467 nan 8.230 nan 0.000 0.463 10 E N 2.020 122.223 120.200 0.005 0.000 2.294 10 E HA 0.281 4.630 4.350 -0.002 0.000 0.272 10 E C -1.142 175.487 176.600 0.047 0.000 0.896 10 E CA -0.330 56.119 56.400 0.082 0.000 0.802 10 E CB 1.524 31.313 29.700 0.148 0.000 1.267 10 E HN 0.343 nan 8.360 nan 0.000 0.406 11 S N 5.553 121.232 115.700 -0.035 0.000 2.548 11 S HA 0.292 4.761 4.470 -0.002 0.000 0.277 11 S C -1.903 172.300 174.600 -0.662 0.000 1.315 11 S CA -0.811 57.218 58.200 -0.285 0.000 1.050 11 S CB 0.942 64.065 63.200 -0.129 0.000 0.918 11 S HN 0.488 nan 8.310 nan 0.000 0.497 12 P HA 0.222 nan 4.420 nan 0.000 0.266 12 P C -0.101 176.672 177.300 -0.877 0.000 1.561 12 P CA -0.120 62.330 63.100 -1.084 0.000 1.089 12 P CB 0.014 30.866 31.700 -1.414 0.000 1.534 13 Y N 0.318 120.373 120.300 -0.409 0.000 2.130 13 Y HA -0.015 4.534 4.550 -0.002 0.000 0.287 13 Y C 1.432 177.158 175.900 -0.290 0.000 1.124 13 Y CA 1.231 59.190 58.100 -0.235 0.000 1.118 13 Y CB -0.293 38.110 38.460 -0.096 0.000 0.994 13 Y HN -0.244 nan 8.280 nan 0.000 0.497 14 V N 1.257 121.113 119.914 -0.097 0.000 2.567 14 V HA 0.342 4.461 4.120 -0.002 0.000 0.298 14 V C -0.703 175.335 176.094 -0.095 0.000 1.047 14 V CA -0.853 61.364 62.300 -0.139 0.000 0.880 14 V CB 1.554 33.278 31.823 -0.165 0.000 1.009 14 V HN 0.086 nan 8.190 nan 0.000 0.429 15 M N 4.717 124.283 119.600 -0.057 0.000 2.518 15 M HA 0.630 5.109 4.480 -0.002 0.000 0.300 15 M C -0.630 175.748 176.300 0.130 0.000 1.175 15 M CA -0.867 54.444 55.300 0.017 0.000 0.890 15 M CB 2.384 34.960 32.600 -0.040 0.000 1.710 15 M HN 0.603 nan 8.290 nan 0.000 0.453 16 M N 2.909 122.591 119.600 0.137 0.000 2.188 16 M HA 0.258 4.737 4.480 -0.002 0.000 0.354 16 M C -0.628 175.650 176.300 -0.037 0.000 1.342 16 M CA 0.396 55.739 55.300 0.072 0.000 1.117 16 M CB 0.187 32.831 32.600 0.075 0.000 1.670 16 M HN 0.412 nan 8.290 nan 0.000 0.466 17 K N 3.998 124.290 120.400 -0.180 0.000 2.382 17 K HA 0.059 4.378 4.320 -0.002 0.000 0.275 17 K C -0.208 176.318 176.600 -0.123 0.000 1.009 17 K CA -0.115 55.991 56.287 -0.301 0.000 0.970 17 K CB 0.447 32.403 32.500 -0.906 0.000 0.934 17 K HN 0.625 nan 8.250 nan 0.000 0.479 18 K N 2.766 123.156 120.400 -0.016 0.000 2.511 18 K HA -0.170 4.149 4.320 -0.002 0.000 0.280 18 K C -0.224 176.507 176.600 0.218 0.000 1.008 18 K CA 0.439 56.775 56.287 0.082 0.000 1.050 18 K CB 0.149 32.690 32.500 0.069 0.000 0.889 18 K HN 0.587 nan 8.250 nan 0.000 0.484 19 N N 2.366 121.154 118.700 0.146 0.000 2.741 19 N HA -0.201 4.538 4.740 -0.002 0.000 0.251 19 N C -0.634 174.934 175.510 0.097 0.000 1.112 19 N CA 1.108 54.223 53.050 0.108 0.000 0.750 19 N CB -1.353 37.173 38.487 0.065 0.000 1.119 19 N HN 0.643 nan 8.380 nan 0.000 0.561 20 H N -0.433 118.610 119.070 -0.044 0.000 2.652 20 H HA 0.212 4.768 4.556 -0.001 0.000 0.274 20 H C 1.296 176.568 175.328 -0.093 0.000 1.021 20 H CA 0.125 56.128 56.048 -0.074 0.000 1.187 20 H CB 0.523 30.222 29.762 -0.106 0.000 1.505 20 H HN 0.169 nan 8.280 nan 0.000 0.530 21 E N 0.357 120.580 120.200 0.037 0.000 2.169 21 E HA -0.209 4.140 4.350 -0.002 0.000 0.202 21 E C 1.203 177.792 176.600 -0.017 0.000 1.016 21 E CA 1.520 57.920 56.400 -0.001 0.000 0.817 21 E CB -0.149 29.558 29.700 0.012 0.000 0.736 21 E HN 0.508 nan 8.360 nan 0.000 0.462 22 M N -0.193 119.393 119.600 -0.024 0.000 2.495 22 M HA 0.121 4.600 4.480 -0.002 0.000 0.237 22 M C 0.315 176.589 176.300 -0.043 0.000 1.131 22 M CA -0.001 55.281 55.300 -0.030 0.000 1.032 22 M CB 0.324 32.906 32.600 -0.030 0.000 1.513 22 M HN -0.009 nan 8.290 nan 0.000 0.488 23 L N 0.095 121.284 121.223 -0.058 0.000 2.464 23 L HA 0.190 4.529 4.340 -0.002 0.000 0.224 23 L C 0.259 177.100 176.870 -0.048 0.000 1.219 23 L CA 0.129 54.931 54.840 -0.064 0.000 0.831 23 L CB 0.391 42.402 42.059 -0.081 0.000 1.284 23 L HN 0.125 nan 8.230 nan 0.000 0.522 24 E N -1.479 118.697 120.200 -0.040 0.000 2.392 24 E HA 0.555 4.904 4.350 -0.002 0.000 0.269 24 E C -0.446 176.141 176.600 -0.021 0.000 0.924 24 E CA -0.264 56.120 56.400 -0.027 0.000 0.784 24 E CB 2.053 31.742 29.700 -0.018 0.000 1.292 24 E HN 0.745 nan 8.360 nan 0.000 0.447 25 G N 1.326 110.125 108.800 -0.003 0.000 2.782 25 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.228 25 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.228 25 G C 0.257 175.178 174.900 0.035 0.000 1.372 25 G CA -0.077 45.028 45.100 0.008 0.000 0.862 25 G HN 0.584 nan 8.290 nan 0.000 0.547 26 N N 0.341 119.069 118.700 0.047 0.000 2.289 26 N HA -0.085 4.654 4.740 -0.002 0.000 0.184 26 N C 1.907 177.479 175.510 0.103 0.000 1.016 26 N CA 1.226 54.354 53.050 0.129 0.000 0.872 26 N CB -0.230 38.291 38.487 0.057 0.000 0.973 26 N HN 0.660 nan 8.380 nan 0.000 0.433 27 E N 1.557 121.780 120.200 0.037 0.000 2.331 27 E HA -0.147 4.202 4.350 -0.002 0.000 0.199 27 E C 1.329 177.931 176.600 0.003 0.000 1.008 27 E CA 0.514 56.937 56.400 0.039 0.000 0.843 27 E CB 0.084 29.813 29.700 0.048 0.000 0.761 27 E HN 0.404 nan 8.360 nan 0.000 0.507 28 R N -0.922 119.503 120.500 -0.125 0.000 2.148 28 R HA -0.087 4.252 4.340 -0.002 0.000 0.227 28 R C 0.373 176.381 176.300 -0.486 0.000 1.103 28 R CA 0.758 56.665 56.100 -0.322 0.000 0.983 28 R CB -0.027 29.889 30.300 -0.640 0.000 0.874 28 R HN 0.077 nan 8.270 nan 0.000 0.451 29 Y N 0.631 120.916 120.300 -0.025 0.000 2.453 29 Y HA 0.271 4.821 4.550 -0.000 0.000 0.326 29 Y C 0.283 176.142 175.900 -0.069 0.000 1.186 29 Y CA -1.314 56.753 58.100 -0.056 0.000 1.200 29 Y CB 1.100 39.539 38.460 -0.035 0.000 1.247 29 Y HN 0.018 nan 8.280 nan 0.000 0.482 30 E N 0.081 120.317 120.200 0.060 0.000 2.429 30 E HA 0.833 5.182 4.350 -0.002 0.000 0.276 30 E C -0.750 175.626 176.600 -0.374 0.000 0.953 30 E CA -1.222 55.150 56.400 -0.048 0.000 0.787 30 E CB 2.632 32.378 29.700 0.077 0.000 1.307 30 E HN 0.888 nan 8.360 nan 0.000 0.458 31 G N 0.060 108.328 108.800 -0.885 0.000 2.351 31 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.353 31 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.353 31 G C -0.594 173.515 174.900 -1.318 0.000 1.358 31 G CA -0.325 43.813 45.100 -1.603 0.000 0.995 31 G HN 0.624 nan 8.290 nan 0.000 0.611 32 Y N -0.071 119.383 120.300 -1.409 0.000 2.114 32 Y HA -0.167 4.382 4.550 -0.002 0.000 0.282 32 Y C 2.960 178.751 175.900 -0.181 0.000 1.165 32 Y CA 3.154 60.933 58.100 -0.534 0.000 1.148 32 Y CB -0.364 38.011 38.460 -0.141 0.000 0.972 32 Y HN 0.559 nan 8.280 nan 0.000 0.504 33 C N -1.075 118.292 119.300 0.111 0.000 2.448 33 C HA -0.040 4.419 4.460 -0.002 0.000 0.280 33 C C 2.741 177.666 174.990 -0.108 0.000 1.398 33 C CA 0.716 59.754 59.018 0.034 0.000 1.774 33 C CB -1.136 26.671 27.740 0.112 0.000 1.888 33 C HN 0.500 nan 8.230 nan 0.000 0.519 34 V N 1.079 120.914 119.914 -0.132 0.000 2.379 34 V HA -0.153 3.966 4.120 -0.002 0.000 0.245 34 V C 2.079 178.145 176.094 -0.047 0.000 1.044 34 V CA 2.065 64.328 62.300 -0.062 0.000 1.036 34 V CB -0.547 31.254 31.823 -0.036 0.000 0.664 34 V HN 0.449 nan 8.190 nan 0.000 0.453 35 D N -0.081 120.274 120.400 -0.075 0.000 2.144 35 D HA -0.114 4.525 4.640 -0.002 0.000 0.200 35 D C 1.942 178.162 176.300 -0.133 0.000 0.978 35 D CA 0.949 54.929 54.000 -0.033 0.000 0.833 35 D CB -0.222 40.614 40.800 0.061 0.000 0.961 35 D HN 0.335 nan 8.370 nan 0.000 0.470 36 L N 1.046 122.116 121.223 -0.255 0.000 2.046 36 L HA -0.057 4.282 4.340 -0.002 0.000 0.208 36 L C 2.097 178.817 176.870 -0.250 0.000 1.077 36 L CA 1.740 56.396 54.840 -0.306 0.000 0.747 36 L CB -0.800 40.998 42.059 -0.435 0.000 0.896 36 L HN -0.034 nan 8.230 nan 0.000 0.432 37 A N -0.334 122.338 122.820 -0.247 0.000 1.908 37 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 37 A C 2.471 179.786 177.584 -0.449 0.000 1.181 37 A CA 1.969 53.790 52.037 -0.359 0.000 0.627 37 A CB -1.250 17.530 19.000 -0.366 0.000 0.818 37 A HN 0.597 nan 8.150 nan 0.000 0.445 38 A N -0.663 122.035 122.820 -0.205 0.000 1.902 38 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 38 A C 2.008 179.533 177.584 -0.098 0.000 1.181 38 A CA 1.714 53.723 52.037 -0.047 0.000 0.623 38 A CB -0.413 18.633 19.000 0.077 0.000 0.818 38 A HN 0.489 nan 8.150 nan 0.000 0.443 39 E N -0.179 119.968 120.200 -0.089 0.000 2.047 39 E HA -0.127 4.222 4.350 -0.002 0.000 0.191 39 E C 2.087 178.683 176.600 -0.007 0.000 0.987 39 E CA 0.876 57.274 56.400 -0.004 0.000 0.799 39 E CB -0.321 29.371 29.700 -0.013 0.000 0.752 39 E HN 0.527 nan 8.360 nan 0.000 0.449 40 I N 1.172 121.656 120.570 -0.144 0.000 2.163 40 I HA -0.231 3.938 4.170 -0.002 0.000 0.243 40 I C 2.447 178.356 176.117 -0.347 0.000 1.085 40 I CA 1.132 62.338 61.300 -0.156 0.000 1.347 40 I CB -1.422 36.501 38.000 -0.129 0.000 1.044 40 I HN -0.047 nan 8.210 nan 0.000 0.408 41 A N 0.520 122.941 122.820 -0.665 0.000 1.933 41 A HA -0.249 4.070 4.320 -0.002 0.000 0.218 41 A C 2.469 179.670 177.584 -0.637 0.000 1.175 41 A CA 1.887 53.151 52.037 -1.289 0.000 0.628 41 A CB -0.535 17.901 19.000 -0.940 0.000 0.814 41 A HN 0.411 nan 8.150 nan 0.000 0.444 42 K N -1.188 119.032 120.400 -0.301 0.000 2.025 42 K HA -0.180 4.139 4.320 -0.002 0.000 0.207 42 K C 1.938 178.416 176.600 -0.202 0.000 1.049 42 K CA 1.437 57.603 56.287 -0.201 0.000 0.933 42 K CB -0.339 32.066 32.500 -0.159 0.000 0.714 42 K HN 0.665 nan 8.250 nan 0.000 0.438 43 H N -0.751 118.229 119.070 -0.151 0.000 2.457 43 H HA -0.057 4.498 4.556 -0.002 0.000 0.294 43 H C 1.942 177.229 175.328 -0.068 0.000 1.064 43 H CA 1.357 57.353 56.048 -0.088 0.000 1.330 43 H CB 0.166 29.889 29.762 -0.065 0.000 1.395 43 H HN 0.340 nan 8.280 nan 0.000 0.541 44 C N -0.312 118.986 119.300 -0.003 0.000 2.673 44 C HA 0.259 4.718 4.460 -0.002 0.000 0.264 44 C C 1.579 176.617 174.990 0.080 0.000 1.304 44 C CA 0.552 59.614 59.018 0.073 0.000 1.727 44 C CB -0.361 27.516 27.740 0.229 0.000 1.932 44 C HN 0.787 nan 8.230 nan 0.000 0.563 45 G N 1.724 110.496 108.800 -0.047 0.000 2.291 45 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.271 45 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.271 45 G C -0.377 174.600 174.900 0.128 0.000 1.099 45 G CA 0.404 45.510 45.100 0.011 0.000 0.919 45 G HN 0.770 nan 8.290 nan 0.000 0.496 46 F N -1.740 118.247 119.950 0.062 0.000 2.613 46 F HA 0.885 5.411 4.527 -0.002 0.000 0.314 46 F C -0.290 175.598 175.800 0.148 0.000 1.075 46 F CA -2.322 55.726 58.000 0.081 0.000 0.945 46 F CB 1.214 40.255 39.000 0.067 0.000 1.310 46 F HN -0.031 nan 8.300 nan 0.000 0.467 47 K N 1.791 122.454 120.400 0.438 0.000 2.098 47 K HA 0.461 4.780 4.320 -0.002 0.000 0.258 47 K C -1.455 175.427 176.600 0.469 0.000 0.973 47 K CA -0.540 55.926 56.287 0.299 0.000 0.898 47 K CB 2.079 34.647 32.500 0.112 0.000 1.057 47 K HN 0.923 nan 8.250 nan 0.000 0.447 48 Y N -1.811 118.618 120.300 0.216 0.000 2.625 48 Y HA 0.537 5.087 4.550 -0.001 0.000 0.338 48 Y C -1.078 174.886 175.900 0.106 0.000 1.123 48 Y CA -1.394 56.821 58.100 0.192 0.000 1.046 48 Y CB 1.460 40.105 38.460 0.308 0.000 1.299 48 Y HN 0.428 nan 8.280 nan 0.000 0.464 49 K N 2.813 123.310 120.400 0.162 0.000 2.502 49 K HA 0.528 4.847 4.320 -0.002 0.000 0.254 49 K C -1.813 174.890 176.600 0.171 0.000 0.947 49 K CA -0.562 55.771 56.287 0.076 0.000 0.834 49 K CB 1.174 33.700 32.500 0.044 0.000 1.112 49 K HN 0.908 nan 8.250 nan 0.000 0.427 50 L N 4.050 125.387 121.223 0.191 0.000 2.367 50 L HA 0.254 4.593 4.340 -0.002 0.000 0.275 50 L C 0.318 177.222 176.870 0.057 0.000 1.129 50 L CA -0.078 54.845 54.840 0.137 0.000 0.839 50 L CB 1.024 43.164 42.059 0.136 0.000 1.133 50 L HN 0.786 nan 8.230 nan 0.000 0.453 51 T N 0.734 115.279 114.554 -0.016 0.000 2.900 51 T HA 0.586 4.935 4.350 -0.002 0.000 0.295 51 T C -0.453 174.184 174.700 -0.106 0.000 1.044 51 T CA -0.886 61.197 62.100 -0.029 0.000 0.995 51 T CB 1.957 70.825 68.868 0.001 0.000 1.072 51 T HN 0.135 nan 8.240 nan 0.000 0.473 52 I N 2.965 123.473 120.570 -0.103 0.000 2.342 52 I HA 0.252 4.421 4.170 -0.002 0.000 0.291 52 I C 1.036 177.106 176.117 -0.077 0.000 1.010 52 I CA -1.254 59.968 61.300 -0.130 0.000 1.308 52 I CB 1.190 39.123 38.000 -0.112 0.000 1.400 52 I HN 0.720 nan 8.210 nan 0.000 0.488 53 V N 7.759 127.616 119.914 -0.095 0.000 2.625 53 V HA -0.028 4.090 4.120 -0.002 0.000 0.305 53 V C 1.654 177.723 176.094 -0.042 0.000 1.055 53 V CA 1.046 63.305 62.300 -0.068 0.000 1.209 53 V CB 0.767 32.532 31.823 -0.095 0.000 0.877 53 V HN 1.047 nan 8.190 nan 0.000 0.489 54 G N 5.182 113.972 108.800 -0.017 0.000 2.469 54 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.219 54 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.219 54 G C 0.891 175.791 174.900 -0.001 0.000 1.150 54 G CA 0.966 46.064 45.100 -0.004 0.000 0.763 54 G HN 1.044 nan 8.290 nan 0.000 0.561 55 D N -0.665 119.737 120.400 0.002 0.000 2.328 55 D HA 0.226 4.864 4.640 -0.002 0.000 0.221 55 D C 1.671 177.971 176.300 0.001 0.000 1.072 55 D CA 0.463 54.468 54.000 0.009 0.000 0.850 55 D CB -0.655 40.160 40.800 0.025 0.000 0.922 55 D HN 0.514 nan 8.370 nan 0.000 0.516 56 G N 0.372 109.156 108.800 -0.026 0.000 2.203 56 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.263 56 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.263 56 G C 0.073 174.932 174.900 -0.067 0.000 1.012 56 G CA 0.637 45.706 45.100 -0.051 0.000 0.749 56 G HN 0.512 nan 8.290 nan 0.000 0.512 57 K N -1.782 118.586 120.400 -0.054 0.000 2.238 57 K HA 0.621 4.940 4.320 -0.002 0.000 0.239 57 K C 0.602 177.150 176.600 -0.086 0.000 0.987 57 K CA -1.085 55.196 56.287 -0.010 0.000 0.857 57 K CB 1.126 33.674 32.500 0.081 0.000 1.154 57 K HN -0.010 nan 8.250 nan 0.000 0.439 58 Y N 0.434 120.770 120.300 0.059 0.000 2.176 58 Y HA 0.085 4.634 4.550 -0.002 0.000 0.291 58 Y C 1.092 177.048 175.900 0.094 0.000 1.122 58 Y CA 1.123 59.256 58.100 0.055 0.000 1.128 58 Y CB 0.524 39.015 38.460 0.052 0.000 1.005 58 Y HN 0.800 nan 8.280 nan 0.000 0.509 59 G N -0.677 108.301 108.800 0.297 0.000 2.404 59 G HA2 0.484 4.443 3.960 -0.002 0.000 0.230 59 G HA3 0.484 4.443 3.960 -0.002 0.000 0.230 59 G C -1.705 173.435 174.900 0.399 0.000 1.516 59 G CA -0.477 44.816 45.100 0.323 0.000 1.026 59 G HN 0.446 nan 8.290 nan 0.000 0.660 60 A N 2.281 125.313 122.820 0.354 0.000 2.606 60 A HA 0.929 5.248 4.320 -0.002 0.000 0.293 60 A C -0.373 177.070 177.584 -0.235 0.000 1.082 60 A CA -0.794 51.313 52.037 0.118 0.000 0.685 60 A CB 1.765 20.790 19.000 0.041 0.000 1.284 60 A HN 1.116 nan 8.150 nan 0.000 0.408 61 R N 1.458 121.498 120.500 -0.765 0.000 2.229 61 R HA 0.235 4.574 4.340 -0.002 0.000 0.328 61 R C -0.904 175.138 176.300 -0.431 0.000 1.009 61 R CA -0.478 55.048 56.100 -0.956 0.000 0.864 61 R CB 0.650 30.077 30.300 -1.456 0.000 1.085 61 R HN 0.845 nan 8.270 nan 0.000 0.453 62 D N 3.578 123.814 120.400 -0.272 0.000 2.450 62 D HA -0.038 4.601 4.640 -0.002 0.000 0.247 62 D C 0.731 176.940 176.300 -0.151 0.000 1.162 62 D CA 0.312 54.222 54.000 -0.151 0.000 0.879 62 D CB 1.445 42.191 40.800 -0.090 0.000 1.163 62 D HN 0.706 nan 8.370 nan 0.000 0.472 63 A N 4.332 127.084 122.820 -0.113 0.000 1.972 63 A HA -0.204 4.115 4.320 -0.002 0.000 0.219 63 A C 1.834 179.379 177.584 -0.065 0.000 1.169 63 A CA 1.316 53.299 52.037 -0.090 0.000 0.635 63 A CB -0.100 18.864 19.000 -0.059 0.000 0.810 63 A HN 0.682 nan 8.150 nan 0.000 0.446 64 D N -0.581 119.787 120.400 -0.054 0.000 2.085 64 D HA -0.117 4.522 4.640 -0.002 0.000 0.199 64 D C 2.285 178.564 176.300 -0.036 0.000 0.981 64 D CA 2.372 56.350 54.000 -0.037 0.000 0.834 64 D CB -0.189 40.593 40.800 -0.030 0.000 0.992 64 D HN 0.481 nan 8.370 nan 0.000 0.457 65 T N -2.404 112.125 114.554 -0.042 0.000 3.054 65 T HA 0.045 4.394 4.350 -0.002 0.000 0.259 65 T C 0.951 175.633 174.700 -0.030 0.000 1.092 65 T CA 0.383 62.463 62.100 -0.032 0.000 1.121 65 T CB 0.222 69.071 68.868 -0.032 0.000 0.912 65 T HN 0.006 nan 8.240 nan 0.000 0.489 66 K N 0.474 120.836 120.400 -0.063 0.000 3.281 66 K HA -0.109 4.210 4.320 -0.002 0.000 0.295 66 K C -0.296 176.276 176.600 -0.048 0.000 1.233 66 K CA 0.423 56.661 56.287 -0.082 0.000 0.866 66 K CB -2.549 29.937 32.500 -0.023 0.000 1.265 66 K HN 0.584 nan 8.250 nan 0.000 0.482 67 I N 0.757 121.311 120.570 -0.026 0.000 2.331 67 I HA 0.175 4.344 4.170 -0.002 0.000 0.292 67 I C 0.586 176.777 176.117 0.123 0.000 0.998 67 I CA -0.731 60.640 61.300 0.117 0.000 1.267 67 I CB 0.480 38.501 38.000 0.036 0.000 1.386 67 I HN -0.037 nan 8.210 nan 0.000 0.476 68 W N 6.474 127.954 121.300 0.300 0.000 2.238 68 W HA 0.149 4.808 4.660 -0.002 0.000 0.321 68 W C 0.566 177.216 176.519 0.219 0.000 1.293 68 W CA -0.084 57.378 57.345 0.196 0.000 1.204 68 W CB 0.353 29.857 29.460 0.072 0.000 1.167 68 W HN 0.520 nan 8.180 nan 0.000 0.553 69 N N 1.646 120.555 118.700 0.349 0.000 2.671 69 N HA 0.774 5.513 4.740 -0.002 0.000 0.303 69 N C 0.603 176.247 175.510 0.224 0.000 1.277 69 N CA 0.015 53.205 53.050 0.233 0.000 0.933 69 N CB -0.038 38.529 38.487 0.134 0.000 1.190 69 N HN 0.688 nan 8.380 nan 0.000 0.600 70 G N -0.713 108.170 108.800 0.138 0.000 2.641 70 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.254 70 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.254 70 G C 0.663 175.599 174.900 0.060 0.000 1.315 70 G CA 0.565 45.718 45.100 0.088 0.000 0.907 70 G HN 0.679 nan 8.290 nan 0.000 0.572 71 M N -0.602 119.004 119.600 0.010 0.000 2.159 71 M HA -0.104 4.375 4.480 -0.002 0.000 0.263 71 M C 2.777 179.057 176.300 -0.034 0.000 1.063 71 M CA 1.957 57.241 55.300 -0.027 0.000 1.110 71 M CB -0.535 32.030 32.600 -0.058 0.000 1.374 71 M HN 0.380 nan 8.290 nan 0.000 0.411 72 V N 0.273 120.185 119.914 -0.003 0.000 2.295 72 V HA -0.213 3.906 4.120 -0.002 0.000 0.246 72 V C 2.595 178.600 176.094 -0.148 0.000 1.049 72 V CA 2.250 64.474 62.300 -0.127 0.000 1.024 72 V CB -1.686 30.070 31.823 -0.112 0.000 0.648 72 V HN 0.626 nan 8.190 nan 0.000 0.447 73 G N -0.518 108.321 108.800 0.065 0.000 2.440 73 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.218 73 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.218 73 G C 1.443 176.402 174.900 0.097 0.000 1.154 73 G CA 0.915 46.108 45.100 0.156 0.000 0.767 73 G HN 0.587 nan 8.290 nan 0.000 0.552 74 E N 0.082 120.322 120.200 0.067 0.000 2.110 74 E HA -0.071 4.278 4.350 -0.002 0.000 0.193 74 E C 2.577 179.154 176.600 -0.039 0.000 0.988 74 E CA 0.576 57.002 56.400 0.043 0.000 0.804 74 E CB -0.182 29.524 29.700 0.011 0.000 0.745 74 E HN 0.422 nan 8.360 nan 0.000 0.458 75 L N 0.430 121.580 121.223 -0.123 0.000 2.027 75 L HA -0.150 4.189 4.340 -0.002 0.000 0.206 75 L C 2.535 179.260 176.870 -0.240 0.000 1.074 75 L CA 0.665 55.396 54.840 -0.181 0.000 0.745 75 L CB -0.432 41.482 42.059 -0.240 0.000 0.898 75 L HN 0.021 nan 8.230 nan 0.000 0.433 76 V N -1.006 118.684 119.914 -0.374 0.000 2.332 76 V HA -0.298 3.821 4.120 -0.002 0.000 0.248 76 V C 1.832 177.608 176.094 -0.531 0.000 1.055 76 V CA 1.768 63.734 62.300 -0.556 0.000 1.038 76 V CB -0.633 30.673 31.823 -0.863 0.000 0.651 76 V HN 0.367 nan 8.190 nan 0.000 0.450 77 Y N 0.216 120.494 120.300 -0.037 0.000 2.461 77 Y HA 0.451 5.000 4.550 -0.002 0.000 0.277 77 Y C 1.834 177.719 175.900 -0.026 0.000 1.182 77 Y CA 0.044 58.135 58.100 -0.014 0.000 1.276 77 Y CB -0.305 38.162 38.460 0.011 0.000 1.087 77 Y HN 0.311 nan 8.280 nan 0.000 0.519 78 G N 0.108 108.920 108.800 0.020 0.000 2.143 78 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.248 78 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.248 78 G C 1.271 176.178 174.900 0.011 0.000 0.991 78 G CA 0.427 45.528 45.100 0.000 0.000 0.689 78 G HN 0.226 nan 8.290 nan 0.000 0.522 79 K N -0.307 120.110 120.400 0.028 0.000 2.305 79 K HA 0.506 4.825 4.320 -0.002 0.000 0.199 79 K C 1.207 177.803 176.600 -0.007 0.000 1.047 79 K CA 1.256 57.555 56.287 0.021 0.000 0.976 79 K CB 0.236 32.761 32.500 0.041 0.000 0.765 79 K HN 1.180 nan 8.250 nan 0.000 0.474 80 A N 0.656 123.459 122.820 -0.029 0.000 2.498 80 A HA 0.443 4.762 4.320 -0.002 0.000 0.298 80 A C -0.438 177.100 177.584 -0.078 0.000 1.075 80 A CA -0.659 51.349 52.037 -0.048 0.000 0.714 80 A CB 1.216 20.185 19.000 -0.051 0.000 1.299 80 A HN -0.062 nan 8.150 nan 0.000 0.407 81 D N 0.004 120.349 120.400 -0.091 0.000 2.346 81 D HA 0.210 4.849 4.640 -0.002 0.000 0.206 81 D C 0.096 176.305 176.300 -0.152 0.000 1.001 81 D CA 1.182 55.106 54.000 -0.128 0.000 0.871 81 D CB 0.741 41.450 40.800 -0.153 0.000 0.943 81 D HN 0.489 nan 8.370 nan 0.000 0.518 82 I N -0.514 119.977 120.570 -0.133 0.000 2.842 82 I HA 0.401 4.570 4.170 -0.002 0.000 0.296 82 I C -2.133 173.925 176.117 -0.098 0.000 1.538 82 I CA -0.764 60.459 61.300 -0.129 0.000 0.994 82 I CB 1.995 39.910 38.000 -0.142 0.000 1.372 82 I HN -0.200 nan 8.210 nan 0.000 0.478 83 A N 7.712 130.477 122.820 -0.092 0.000 2.304 83 A HA 0.806 5.125 4.320 -0.002 0.000 0.314 83 A C -1.076 176.492 177.584 -0.026 0.000 1.187 83 A CA -0.435 51.563 52.037 -0.066 0.000 0.810 83 A CB 0.741 19.698 19.000 -0.072 0.000 1.183 83 A HN 0.541 nan 8.150 nan 0.000 0.487 84 I N 2.567 123.113 120.570 -0.040 0.000 2.464 84 I HA 0.600 4.769 4.170 -0.002 0.000 0.277 84 I C 0.208 176.303 176.117 -0.037 0.000 1.040 84 I CA 0.023 61.295 61.300 -0.047 0.000 1.153 84 I CB 1.125 39.059 38.000 -0.110 0.000 1.274 84 I HN 0.799 nan 8.210 nan 0.000 0.469 85 A N 7.747 130.588 122.820 0.035 0.000 2.564 85 A HA 0.713 5.032 4.320 -0.002 0.000 0.291 85 A C -2.786 174.741 177.584 -0.095 0.000 1.102 85 A CA -0.901 51.115 52.037 -0.035 0.000 0.660 85 A CB 1.355 20.298 19.000 -0.094 0.000 1.283 85 A HN 0.348 nan 8.150 nan 0.000 0.430 86 P HA 0.271 nan 4.420 nan 0.000 0.226 86 P C -0.783 175.967 177.300 -0.917 0.000 1.783 86 P CA 0.175 62.440 63.100 -1.393 0.000 0.980 86 P CB -0.432 30.190 31.700 -1.798 0.000 1.967 87 L N 1.875 122.903 121.223 -0.324 0.000 2.257 87 L HA 0.331 4.670 4.340 -0.002 0.000 0.290 87 L C 0.053 176.979 176.870 0.093 0.000 1.044 87 L CA 0.103 54.978 54.840 0.059 0.000 0.810 87 L CB 0.796 43.007 42.059 0.253 0.000 1.193 87 L HN -0.066 nan 8.230 nan 0.000 0.425 88 T N 6.402 121.000 114.554 0.073 0.000 2.870 88 T HA 0.328 4.677 4.350 -0.002 0.000 0.300 88 T C 0.539 175.065 174.700 -0.290 0.000 0.989 88 T CA 0.026 62.122 62.100 -0.006 0.000 1.139 88 T CB 0.039 68.891 68.868 -0.027 0.000 0.920 88 T HN 0.418 nan 8.240 nan 0.000 0.537 89 I N 4.541 124.764 120.570 -0.578 0.000 2.505 89 I HA 0.190 4.359 4.170 -0.002 0.000 0.287 89 I C 1.111 176.962 176.117 -0.443 0.000 1.104 89 I CA 0.022 60.715 61.300 -1.012 0.000 1.387 89 I CB 0.080 37.582 38.000 -0.831 0.000 1.404 89 I HN 0.722 nan 8.210 nan 0.000 0.528 90 T N 2.771 117.167 114.554 -0.264 0.000 2.906 90 T HA 0.333 4.682 4.350 -0.002 0.000 0.295 90 T C 0.494 175.202 174.700 0.013 0.000 1.075 90 T CA -0.906 61.151 62.100 -0.072 0.000 1.005 90 T CB 1.877 70.752 68.868 0.012 0.000 1.136 90 T HN 0.367 nan 8.240 nan 0.000 0.498 91 L N 2.584 123.820 121.223 0.022 0.000 1.989 91 L HA -0.033 4.306 4.340 -0.002 0.000 0.211 91 L C 2.674 179.603 176.870 0.099 0.000 1.071 91 L CA 2.604 57.473 54.840 0.048 0.000 0.749 91 L CB -0.981 41.095 42.059 0.029 0.000 0.890 91 L HN 0.791 nan 8.230 nan 0.000 0.431 92 V N -2.383 117.611 119.914 0.133 0.000 2.594 92 V HA -0.230 3.889 4.120 -0.002 0.000 0.253 92 V C 2.546 178.809 176.094 0.281 0.000 1.069 92 V CA 1.966 64.402 62.300 0.228 0.000 1.082 92 V CB -1.043 30.939 31.823 0.265 0.000 0.680 92 V HN 0.499 nan 8.190 nan 0.000 0.469 93 R N 0.288 120.919 120.500 0.219 0.000 2.080 93 R HA 0.010 4.349 4.340 -0.002 0.000 0.222 93 R C 2.424 178.768 176.300 0.073 0.000 1.107 93 R CA 1.312 57.462 56.100 0.083 0.000 0.980 93 R CB -0.293 30.177 30.300 0.282 0.000 0.879 93 R HN 0.628 nan 8.270 nan 0.000 0.439 94 E N 1.166 121.498 120.200 0.219 0.000 2.333 94 E HA -0.177 4.172 4.350 -0.002 0.000 0.198 94 E C 1.191 177.819 176.600 0.047 0.000 1.007 94 E CA 1.037 57.551 56.400 0.190 0.000 0.845 94 E CB 0.210 30.028 29.700 0.197 0.000 0.766 94 E HN 0.328 nan 8.360 nan 0.000 0.507 95 E N -0.730 119.492 120.200 0.036 0.000 2.285 95 E HA -0.108 4.240 4.350 -0.002 0.000 0.194 95 E C 1.828 178.402 176.600 -0.044 0.000 0.997 95 E CA 1.184 57.596 56.400 0.019 0.000 0.845 95 E CB 0.443 30.183 29.700 0.067 0.000 0.782 95 E HN 0.352 nan 8.360 nan 0.000 0.491 96 V N -1.462 118.365 119.914 -0.146 0.000 3.635 96 V HA 0.270 4.389 4.120 -0.002 0.000 0.266 96 V C 0.735 176.623 176.094 -0.343 0.000 1.316 96 V CA -0.264 61.873 62.300 -0.270 0.000 1.060 96 V CB -0.281 31.257 31.823 -0.475 0.000 0.820 96 V HN 0.105 nan 8.190 nan 0.000 0.447 97 I N -2.748 117.613 120.570 -0.348 0.000 3.174 97 I HA 0.738 4.907 4.170 -0.002 0.000 0.313 97 I C -1.530 174.388 176.117 -0.332 0.000 1.155 97 I CA -0.860 60.206 61.300 -0.390 0.000 0.977 97 I CB 2.102 39.771 38.000 -0.552 0.000 1.248 97 I HN -0.205 nan 8.210 nan 0.000 0.453 98 D N 2.024 122.230 120.400 -0.323 0.000 2.175 98 D HA 0.562 5.201 4.640 -0.002 0.000 0.248 98 D C -1.287 174.838 176.300 -0.292 0.000 1.047 98 D CA 0.314 54.194 54.000 -0.201 0.000 0.883 98 D CB 1.744 42.472 40.800 -0.120 0.000 1.180 98 D HN 0.284 nan 8.370 nan 0.000 0.438 99 F N 0.443 120.376 119.950 -0.028 0.000 2.532 99 F HA 0.257 4.783 4.527 -0.002 0.000 0.321 99 F C 1.026 176.836 175.800 0.016 0.000 1.089 99 F CA -0.799 57.200 58.000 -0.001 0.000 0.926 99 F CB 1.524 40.523 39.000 -0.002 0.000 1.168 99 F HN 0.150 nan 8.300 nan 0.000 0.459 100 S N 2.135 118.001 115.700 0.276 0.000 2.641 100 S HA 0.417 4.886 4.470 -0.002 0.000 0.261 100 S C -0.084 174.616 174.600 0.166 0.000 1.257 100 S CA -1.016 57.293 58.200 0.181 0.000 0.983 100 S CB 0.598 63.907 63.200 0.181 0.000 0.990 100 S HN 0.389 nan 8.310 nan 0.000 0.572 101 K N 1.949 122.417 120.400 0.112 0.000 2.319 101 K HA 0.273 4.592 4.320 -0.002 0.000 0.265 101 K C -2.301 174.351 176.600 0.087 0.000 1.000 101 K CA -1.785 54.544 56.287 0.069 0.000 0.943 101 K CB -0.327 32.203 32.500 0.050 0.000 0.950 101 K HN 0.542 nan 8.250 nan 0.000 0.485 102 P HA -0.035 nan 4.420 nan 0.000 0.266 102 P C 0.093 177.428 177.300 0.058 0.000 1.195 102 P CA 0.170 63.243 63.100 -0.044 0.000 0.768 102 P CB 0.146 31.750 31.700 -0.159 0.000 0.838 103 F N 0.788 120.791 119.950 0.090 0.000 2.721 103 F HA 0.532 5.058 4.527 -0.001 0.000 0.301 103 F C 0.527 176.407 175.800 0.133 0.000 1.096 103 F CA -0.469 57.608 58.000 0.129 0.000 1.308 103 F CB 0.253 39.370 39.000 0.195 0.000 1.086 103 F HN 0.120 nan 8.300 nan 0.000 0.587 104 M N 0.445 119.896 119.600 -0.249 0.000 2.471 104 M HA 0.468 4.947 4.480 -0.002 0.000 0.284 104 M C -1.593 174.451 176.300 -0.426 0.000 1.203 104 M CA -0.312 54.840 55.300 -0.247 0.000 0.915 104 M CB 2.171 34.648 32.600 -0.204 0.000 1.734 104 M HN -0.087 nan 8.290 nan 0.000 0.485 105 S N 4.728 120.220 115.700 -0.345 0.000 2.593 105 S HA 0.926 5.395 4.470 -0.002 0.000 0.297 105 S C -1.060 173.292 174.600 -0.413 0.000 1.112 105 S CA -0.826 57.157 58.200 -0.362 0.000 1.043 105 S CB 1.671 64.732 63.200 -0.231 0.000 1.054 105 S HN 0.599 nan 8.310 nan 0.000 0.516 106 L N -1.070 119.898 121.223 -0.425 0.000 2.963 106 L HA 1.013 5.352 4.340 -0.002 0.000 0.273 106 L C -0.530 176.155 176.870 -0.308 0.000 1.078 106 L CA -0.770 53.849 54.840 -0.368 0.000 0.970 106 L CB 0.893 42.664 42.059 -0.478 0.000 1.564 106 L HN 0.822 nan 8.230 nan 0.000 0.381 107 G N -0.143 108.502 108.800 -0.258 0.000 2.698 107 G HA2 0.612 4.571 3.960 -0.002 0.000 0.293 107 G HA3 0.612 4.571 3.960 -0.002 0.000 0.293 107 G C -1.275 173.469 174.900 -0.260 0.000 1.437 107 G CA -0.790 44.148 45.100 -0.270 0.000 0.852 107 G HN 0.632 nan 8.290 nan 0.000 0.499 108 I N 1.553 121.909 120.570 -0.358 0.000 2.692 108 I HA 0.307 4.476 4.170 -0.002 0.000 0.284 108 I C 0.951 176.934 176.117 -0.223 0.000 1.159 108 I CA 0.517 61.624 61.300 -0.322 0.000 1.423 108 I CB 1.099 38.786 38.000 -0.523 0.000 1.380 108 I HN 0.609 nan 8.210 nan 0.000 0.580 109 S N 6.012 121.629 115.700 -0.138 0.000 2.697 109 S HA 0.713 5.182 4.470 -0.002 0.000 0.289 109 S C -0.761 173.803 174.600 -0.059 0.000 1.149 109 S CA -0.980 57.171 58.200 -0.081 0.000 0.850 109 S CB 1.669 64.843 63.200 -0.043 0.000 1.151 109 S HN 0.382 nan 8.310 nan 0.000 0.491 110 I N 1.549 122.100 120.570 -0.031 0.000 2.354 110 I HA 0.407 4.576 4.170 -0.002 0.000 0.292 110 I C -0.256 175.866 176.117 0.008 0.000 0.989 110 I CA -0.442 60.842 61.300 -0.028 0.000 1.188 110 I CB 1.629 39.608 38.000 -0.035 0.000 1.342 110 I HN 0.638 nan 8.210 nan 0.000 0.457 111 M N 8.695 128.315 119.600 0.033 0.000 2.205 111 M HA 0.638 5.117 4.480 -0.002 0.000 0.344 111 M C -1.144 175.205 176.300 0.082 0.000 1.085 111 M CA -0.513 54.840 55.300 0.089 0.000 1.001 111 M CB 1.213 33.919 32.600 0.176 0.000 1.626 111 M HN 0.627 nan 8.290 nan 0.000 0.442 112 I N 1.197 121.808 120.570 0.068 0.000 2.892 112 I HA 0.653 4.822 4.170 -0.002 0.000 0.306 112 I C -1.069 175.089 176.117 0.069 0.000 1.078 112 I CA -1.205 60.130 61.300 0.059 0.000 1.032 112 I CB 1.847 39.866 38.000 0.031 0.000 1.229 112 I HN 0.604 nan 8.210 nan 0.000 0.435 113 K N 3.216 123.659 120.400 0.071 0.000 2.298 113 K HA 0.250 4.569 4.320 -0.002 0.000 0.280 113 K C -0.444 176.184 176.600 0.047 0.000 1.032 113 K CA -0.009 56.316 56.287 0.064 0.000 0.958 113 K CB 0.712 33.253 32.500 0.068 0.000 0.978 113 K HN 0.593 nan 8.250 nan 0.000 0.472 114 K N 2.374 122.798 120.400 0.041 0.000 2.530 114 K HA 0.030 4.349 4.320 -0.002 0.000 0.280 114 K C 0.758 177.374 176.600 0.027 0.000 1.004 114 K CA 1.467 57.773 56.287 0.032 0.000 1.071 114 K CB 0.083 32.600 32.500 0.028 0.000 0.876 114 K HN 0.914 nan 8.250 nan 0.000 0.487 115 G N 2.135 110.949 108.800 0.023 0.000 2.194 115 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.236 115 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.236 115 G C 0.193 175.104 174.900 0.018 0.000 0.987 115 G CA 0.016 45.128 45.100 0.019 0.000 0.635 115 G HN 0.590 nan 8.290 nan 0.000 0.520 116 T N 3.886 118.452 114.554 0.021 0.000 2.888 116 T HA 0.441 4.790 4.350 -0.002 0.000 0.301 116 T C -1.360 173.346 174.700 0.009 0.000 1.001 116 T CA 0.235 62.346 62.100 0.019 0.000 1.147 116 T CB 1.598 70.479 68.868 0.023 0.000 0.931 116 T HN 0.222 nan 8.240 nan 0.000 0.541 117 P HA 0.253 nan 4.420 nan 0.000 0.225 117 P C -0.882 176.413 177.300 -0.009 0.000 1.768 117 P CA -0.032 63.068 63.100 -0.000 0.000 0.943 117 P CB -0.242 31.458 31.700 0.001 0.000 1.936 118 I N 0.877 121.440 120.570 -0.012 0.000 2.569 118 I HA 0.240 4.409 4.170 -0.002 0.000 0.290 118 I C 0.843 176.949 176.117 -0.019 0.000 1.088 118 I CA -0.656 60.628 61.300 -0.026 0.000 1.047 118 I CB 2.421 40.396 38.000 -0.042 0.000 1.237 118 I HN 0.028 nan 8.210 nan 0.000 0.421 119 E N 2.644 122.832 120.200 -0.020 0.000 2.606 119 E HA 0.156 4.505 4.350 -0.002 0.000 0.224 119 E C -0.147 176.447 176.600 -0.010 0.000 0.930 119 E CA 0.031 56.424 56.400 -0.011 0.000 1.125 119 E CB 1.177 30.872 29.700 -0.007 0.000 1.123 119 E HN 0.713 nan 8.360 nan 0.000 0.522 120 S N -1.402 114.287 115.700 -0.018 0.000 2.636 120 S HA 0.571 5.040 4.470 -0.002 0.000 0.268 120 S C 0.632 175.224 174.600 -0.013 0.000 1.159 120 S CA -0.357 57.842 58.200 -0.002 0.000 0.815 120 S CB 1.075 64.281 63.200 0.009 0.000 1.130 120 S HN -0.036 nan 8.310 nan 0.000 0.471 121 A N 0.632 123.480 122.820 0.048 0.000 1.898 121 A HA -0.011 4.308 4.320 -0.002 0.000 0.216 121 A C 1.930 179.535 177.584 0.035 0.000 1.181 121 A CA 1.873 53.960 52.037 0.083 0.000 0.620 121 A CB -1.213 18.001 19.000 0.356 0.000 0.819 121 A HN 0.955 nan 8.150 nan 0.000 0.442 122 E N -0.194 120.028 120.200 0.037 0.000 2.085 122 E HA -0.256 4.093 4.350 -0.002 0.000 0.194 122 E C 1.275 177.860 176.600 -0.024 0.000 0.994 122 E CA 1.431 57.832 56.400 0.002 0.000 0.801 122 E CB -0.131 29.563 29.700 -0.011 0.000 0.743 122 E HN 0.531 nan 8.360 nan 0.000 0.453 123 D N 0.502 120.880 120.400 -0.036 0.000 2.104 123 D HA -0.171 4.468 4.640 -0.002 0.000 0.194 123 D C 2.117 178.365 176.300 -0.087 0.000 0.994 123 D CA 0.861 54.831 54.000 -0.050 0.000 0.830 123 D CB -0.296 40.477 40.800 -0.046 0.000 0.959 123 D HN 0.252 nan 8.370 nan 0.000 0.452 124 L N 0.962 122.087 121.223 -0.163 0.000 2.042 124 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 124 L C 2.519 179.259 176.870 -0.216 0.000 1.076 124 L CA 1.554 56.202 54.840 -0.321 0.000 0.749 124 L CB -0.608 41.012 42.059 -0.731 0.000 0.893 124 L HN 0.099 nan 8.230 nan 0.000 0.432 125 S N -0.841 114.786 115.700 -0.121 0.000 2.447 125 S HA -0.159 4.310 4.470 -0.002 0.000 0.233 125 S C 1.727 176.337 174.600 0.016 0.000 1.006 125 S CA 0.781 58.992 58.200 0.018 0.000 0.957 125 S CB -0.221 63.020 63.200 0.069 0.000 0.773 125 S HN 0.398 nan 8.310 nan 0.000 0.507 126 K N 0.681 121.073 120.400 -0.013 0.000 2.374 126 K HA 0.148 4.467 4.320 -0.002 0.000 0.196 126 K C 0.230 176.819 176.600 -0.017 0.000 1.023 126 K CA 0.046 56.327 56.287 -0.009 0.000 1.103 126 K CB 0.276 32.769 32.500 -0.012 0.000 0.848 126 K HN 0.686 nan 8.250 nan 0.000 0.528 127 Q N -1.539 118.244 119.800 -0.028 0.000 2.528 127 Q HA 0.269 4.608 4.340 -0.002 0.000 0.289 127 Q C 0.310 176.270 176.000 -0.066 0.000 1.091 127 Q CA -0.825 54.958 55.803 -0.034 0.000 0.797 127 Q CB 1.179 29.900 28.738 -0.027 0.000 1.466 127 Q HN -0.036 nan 8.270 nan 0.000 0.436 128 T N -4.355 110.160 114.554 -0.064 0.000 2.986 128 T HA 0.163 4.512 4.350 -0.002 0.000 0.264 128 T C 1.042 175.708 174.700 -0.057 0.000 0.964 128 T CA 0.434 62.474 62.100 -0.101 0.000 0.895 128 T CB 0.097 68.928 68.868 -0.062 0.000 1.163 128 T HN 0.552 nan 8.240 nan 0.000 0.517 129 E N 1.753 121.938 120.200 -0.025 0.000 2.077 129 E HA 0.077 4.426 4.350 -0.002 0.000 0.193 129 E C 0.138 176.747 176.600 0.015 0.000 0.989 129 E CA 0.830 57.230 56.400 -0.001 0.000 0.800 129 E CB -0.305 29.397 29.700 0.003 0.000 0.746 129 E HN 0.685 nan 8.360 nan 0.000 0.452 130 I N 1.235 121.815 120.570 0.016 0.000 2.321 130 I HA 0.337 4.506 4.170 -0.002 0.000 0.291 130 I C 0.010 176.171 176.117 0.074 0.000 0.998 130 I CA -0.802 60.530 61.300 0.053 0.000 1.227 130 I CB 1.532 39.559 38.000 0.046 0.000 1.368 130 I HN 0.071 nan 8.210 nan 0.000 0.466 131 A N 6.796 129.679 122.820 0.105 0.000 2.287 131 A HA 0.751 5.070 4.320 -0.002 0.000 0.273 131 A C -0.962 176.663 177.584 0.070 0.000 1.091 131 A CA -0.051 52.050 52.037 0.107 0.000 0.817 131 A CB 0.493 19.639 19.000 0.243 0.000 1.069 131 A HN 0.716 nan 8.150 nan 0.000 0.492 132 Y N -2.481 117.817 120.300 -0.004 0.000 2.558 132 Y HA 0.726 5.275 4.550 -0.002 0.000 0.333 132 Y C -0.063 175.771 175.900 -0.111 0.000 1.125 132 Y CA -0.527 57.398 58.100 -0.291 0.000 1.039 132 Y CB 0.674 39.001 38.460 -0.223 0.000 1.331 132 Y HN 1.141 nan 8.280 nan 0.000 0.456 133 G N 0.067 108.867 108.800 -0.000 0.000 2.682 133 G HA2 0.664 4.623 3.960 -0.002 0.000 0.303 133 G HA3 0.664 4.623 3.960 -0.002 0.000 0.303 133 G C -1.264 173.793 174.900 0.261 0.000 1.341 133 G CA -0.396 44.729 45.100 0.041 0.000 0.784 133 G HN 1.226 nan 8.290 nan 0.000 0.497 134 T N -2.647 112.165 114.554 0.429 0.000 2.804 134 T HA 0.655 5.004 4.350 -0.002 0.000 0.290 134 T C -0.628 174.476 174.700 0.674 0.000 1.099 134 T CA -0.641 61.734 62.100 0.458 0.000 1.011 134 T CB 1.444 70.569 68.868 0.428 0.000 1.291 134 T HN 0.978 nan 8.240 nan 0.000 0.523 135 L N 1.570 123.088 121.223 0.492 0.000 2.485 135 L HA 0.281 4.620 4.340 -0.002 0.000 0.275 135 L C 1.304 178.385 176.870 0.352 0.000 1.207 135 L CA 0.480 55.583 54.840 0.438 0.000 0.855 135 L CB 0.211 42.456 42.059 0.309 0.000 1.114 135 L HN 0.883 nan 8.230 nan 0.000 0.485 136 D N 0.518 121.092 120.400 0.289 0.000 2.218 136 D HA -0.060 4.579 4.640 -0.002 0.000 0.204 136 D C 0.057 176.373 176.300 0.026 0.000 0.976 136 D CA 1.310 55.390 54.000 0.133 0.000 0.853 136 D CB 0.240 41.124 40.800 0.140 0.000 0.939 136 D HN 0.620 nan 8.370 nan 0.000 0.481 137 S N -2.079 113.681 115.700 0.099 0.000 2.546 137 S HA 0.788 5.257 4.470 -0.002 0.000 0.274 137 S C 0.007 174.680 174.600 0.122 0.000 1.121 137 S CA -0.143 58.104 58.200 0.079 0.000 0.887 137 S CB 2.347 65.600 63.200 0.089 0.000 1.094 137 S HN 0.354 nan 8.310 nan 0.000 0.474 138 G N 1.128 109.985 108.800 0.096 0.000 2.334 138 G HA2 0.212 4.171 3.960 -0.002 0.000 0.315 138 G HA3 0.212 4.171 3.960 -0.002 0.000 0.315 138 G C 0.459 175.386 174.900 0.045 0.000 1.284 138 G CA 0.242 45.392 45.100 0.085 0.000 0.985 138 G HN 1.806 nan 8.290 nan 0.000 0.504 139 S N -1.367 114.337 115.700 0.008 0.000 2.402 139 S HA -0.063 4.406 4.470 -0.002 0.000 0.229 139 S C 2.148 176.756 174.600 0.014 0.000 1.021 139 S CA 2.596 60.797 58.200 0.002 0.000 0.974 139 S CB -0.508 62.669 63.200 -0.038 0.000 0.800 139 S HN 0.972 nan 8.310 nan 0.000 0.484 140 T N 2.119 116.680 114.554 0.013 0.000 2.737 140 T HA -0.002 4.347 4.350 -0.002 0.000 0.265 140 T C 1.769 176.619 174.700 0.250 0.000 1.038 140 T CA 1.521 63.670 62.100 0.082 0.000 1.144 140 T CB -0.283 68.624 68.868 0.065 0.000 0.866 140 T HN 0.538 nan 8.240 nan 0.000 0.434 141 K N 0.797 121.314 120.400 0.196 0.000 2.057 141 K HA -0.164 4.155 4.320 -0.002 0.000 0.207 141 K C 2.341 178.931 176.600 -0.017 0.000 1.049 141 K CA 1.520 57.922 56.287 0.191 0.000 0.931 141 K CB -0.051 32.486 32.500 0.063 0.000 0.714 141 K HN 0.169 nan 8.250 nan 0.000 0.440 142 E N 0.149 120.319 120.200 -0.050 0.000 2.110 142 E HA -0.199 4.150 4.350 -0.002 0.000 0.193 142 E C 1.648 178.141 176.600 -0.179 0.000 0.988 142 E CA 1.212 57.523 56.400 -0.149 0.000 0.804 142 E CB -0.358 29.300 29.700 -0.070 0.000 0.745 142 E HN 0.376 nan 8.360 nan 0.000 0.458 143 F N -0.244 119.574 119.950 -0.220 0.000 2.091 143 F HA -0.200 4.326 4.527 -0.002 0.000 0.299 143 F C 1.618 177.177 175.800 -0.401 0.000 1.103 143 F CA 1.641 59.447 58.000 -0.325 0.000 1.228 143 F CB -0.399 38.343 39.000 -0.430 0.000 0.984 143 F HN 0.062 nan 8.300 nan 0.000 0.477 144 F N 0.457 120.289 119.950 -0.198 0.000 2.206 144 F HA -0.015 4.511 4.527 -0.002 0.000 0.298 144 F C 2.705 178.088 175.800 -0.695 0.000 1.090 144 F CA 1.572 59.426 58.000 -0.244 0.000 1.323 144 F CB -0.814 38.306 39.000 0.200 0.000 1.028 144 F HN -0.124 nan 8.300 nan 0.000 0.492 145 R N 0.259 120.115 120.500 -1.073 0.000 2.096 145 R HA -0.122 4.217 4.340 -0.002 0.000 0.235 145 R C 1.907 177.757 176.300 -0.750 0.000 1.127 145 R CA 1.205 56.286 56.100 -1.699 0.000 0.968 145 R CB 0.050 29.603 30.300 -1.245 0.000 0.861 145 R HN 0.046 nan 8.270 nan 0.000 0.440 146 R N -0.019 120.177 120.500 -0.507 0.000 2.254 146 R HA 0.134 4.473 4.340 -0.002 0.000 0.195 146 R C 0.780 176.903 176.300 -0.295 0.000 0.957 146 R CA 0.110 56.016 56.100 -0.323 0.000 1.024 146 R CB -0.234 29.912 30.300 -0.257 0.000 0.952 146 R HN 0.019 nan 8.270 nan 0.000 0.484 147 S N 1.398 116.853 115.700 -0.407 0.000 2.560 147 S HA 0.044 4.513 4.470 -0.002 0.000 0.284 147 S C 0.853 175.384 174.600 -0.114 0.000 1.327 147 S CA 0.024 58.024 58.200 -0.333 0.000 1.055 147 S CB 0.555 63.473 63.200 -0.471 0.000 0.868 147 S HN -0.024 nan 8.310 nan 0.000 0.506 148 K N 3.052 123.404 120.400 -0.080 0.000 2.358 148 K HA 0.269 4.588 4.320 -0.002 0.000 0.200 148 K C -0.198 176.388 176.600 -0.022 0.000 1.030 148 K CA -0.136 56.133 56.287 -0.029 0.000 1.097 148 K CB -0.190 32.290 32.500 -0.033 0.000 0.862 148 K HN 0.486 nan 8.250 nan 0.000 0.534 149 I N 1.259 121.811 120.570 -0.031 0.000 2.692 149 I HA -0.062 4.107 4.170 -0.002 0.000 0.284 149 I C 1.660 177.721 176.117 -0.094 0.000 1.159 149 I CA 0.081 61.322 61.300 -0.099 0.000 1.423 149 I CB 1.049 38.931 38.000 -0.197 0.000 1.380 149 I HN 0.099 nan 8.210 nan 0.000 0.580 150 A N 5.578 128.329 122.820 -0.116 0.000 1.908 150 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 150 A C 2.129 179.691 177.584 -0.037 0.000 1.181 150 A CA 1.934 53.936 52.037 -0.057 0.000 0.627 150 A CB -0.725 18.241 19.000 -0.058 0.000 0.818 150 A HN 0.595 nan 8.150 nan 0.000 0.445 151 V N -0.949 118.870 119.914 -0.158 0.000 2.379 151 V HA -0.162 3.957 4.120 -0.002 0.000 0.245 151 V C 2.316 178.548 176.094 0.229 0.000 1.044 151 V CA 1.700 63.975 62.300 -0.041 0.000 1.036 151 V CB -0.975 30.758 31.823 -0.152 0.000 0.664 151 V HN 0.539 nan 8.190 nan 0.000 0.453 152 F N 0.515 120.599 119.950 0.223 0.000 2.171 152 F HA -0.130 4.396 4.527 -0.001 0.000 0.300 152 F C 2.401 178.428 175.800 0.379 0.000 1.090 152 F CA 1.134 59.357 58.000 0.372 0.000 1.293 152 F CB -1.117 37.964 39.000 0.135 0.000 1.013 152 F HN 0.278 nan 8.300 nan 0.000 0.486 153 D N 0.644 121.270 120.400 0.377 0.000 2.117 153 D HA -0.203 4.436 4.640 -0.002 0.000 0.197 153 D C 2.191 178.699 176.300 0.347 0.000 0.987 153 D CA 1.089 55.283 54.000 0.323 0.000 0.829 153 D CB -0.016 40.892 40.800 0.180 0.000 0.961 153 D HN 0.280 nan 8.370 nan 0.000 0.460 154 K N -0.292 120.276 120.400 0.279 0.000 2.148 154 K HA -0.090 4.229 4.320 -0.002 0.000 0.204 154 K C 2.398 179.191 176.600 0.321 0.000 1.050 154 K CA 0.768 57.199 56.287 0.240 0.000 0.942 154 K CB 0.058 32.659 32.500 0.169 0.000 0.724 154 K HN 0.151 nan 8.250 nan 0.000 0.446 155 M N -0.614 119.244 119.600 0.430 0.000 2.200 155 M HA -0.149 4.330 4.480 -0.002 0.000 0.265 155 M C 2.006 178.590 176.300 0.474 0.000 1.066 155 M CA 1.276 56.887 55.300 0.517 0.000 1.127 155 M CB -0.355 32.550 32.600 0.507 0.000 1.379 155 M HN 0.381 nan 8.290 nan 0.000 0.420 156 W N 1.265 122.755 121.300 0.316 0.000 2.381 156 W HA -0.177 4.482 4.660 -0.002 0.000 0.301 156 W C 1.591 178.211 176.519 0.168 0.000 1.205 156 W CA 1.702 59.196 57.345 0.248 0.000 1.285 156 W CB -0.249 29.381 29.460 0.284 0.000 1.133 156 W HN 0.159 nan 8.180 nan 0.000 0.521 157 T N 0.399 115.013 114.554 0.100 0.000 2.759 157 T HA -0.324 4.025 4.350 -0.002 0.000 0.269 157 T C 1.314 175.937 174.700 -0.128 0.000 1.042 157 T CA 2.076 64.136 62.100 -0.066 0.000 1.140 157 T CB -0.896 68.018 68.868 0.076 0.000 0.864 157 T HN 0.420 nan 8.240 nan 0.000 0.455 158 Y N 1.427 121.659 120.300 -0.114 0.000 2.184 158 Y HA 0.033 4.582 4.550 -0.002 0.000 0.290 158 Y C 2.282 178.003 175.900 -0.299 0.000 1.129 158 Y CA 1.061 59.057 58.100 -0.174 0.000 1.144 158 Y CB -0.467 37.911 38.460 -0.137 0.000 0.995 158 Y HN 0.068 nan 8.280 nan 0.000 0.513 159 M N 0.985 120.159 119.600 -0.710 0.000 2.117 159 M HA -0.208 4.271 4.480 -0.002 0.000 0.262 159 M C 2.344 178.238 176.300 -0.678 0.000 1.065 159 M CA 2.307 57.089 55.300 -0.863 0.000 1.114 159 M CB -0.460 31.911 32.600 -0.382 0.000 1.361 159 M HN 0.379 nan 8.290 nan 0.000 0.408 160 R N 0.260 120.301 120.500 -0.764 0.000 2.159 160 R HA -0.096 4.243 4.340 -0.002 0.000 0.237 160 R C 1.584 177.673 176.300 -0.351 0.000 1.131 160 R CA 1.873 57.568 56.100 -0.675 0.000 0.982 160 R CB -0.667 28.954 30.300 -1.132 0.000 0.868 160 R HN 0.411 nan 8.270 nan 0.000 0.453 161 S N -0.750 114.720 115.700 -0.384 0.000 2.629 161 S HA 0.448 4.917 4.470 -0.002 0.000 0.236 161 S C 0.548 174.980 174.600 -0.280 0.000 1.010 161 S CA -0.355 57.690 58.200 -0.258 0.000 0.981 161 S CB 0.764 63.845 63.200 -0.198 0.000 0.919 161 S HN 0.442 nan 8.310 nan 0.000 0.514 162 A N 1.866 124.413 122.820 -0.454 0.000 2.462 162 A HA 0.581 4.900 4.320 -0.002 0.000 0.243 162 A C 0.183 177.613 177.584 -0.257 0.000 1.076 162 A CA 0.043 51.815 52.037 -0.442 0.000 0.773 162 A CB 0.251 18.743 19.000 -0.847 0.000 1.010 162 A HN 0.374 nan 8.150 nan 0.000 0.493 163 E N 1.483 121.589 120.200 -0.158 0.000 2.293 163 E HA 0.496 4.845 4.350 -0.002 0.000 0.270 163 E C -2.451 174.106 176.600 -0.073 0.000 0.879 163 E CA -1.515 54.824 56.400 -0.101 0.000 0.756 163 E CB 1.050 30.709 29.700 -0.068 0.000 1.208 163 E HN 0.553 nan 8.360 nan 0.000 0.428 164 P HA 0.060 nan 4.420 nan 0.000 0.270 164 P C -0.185 177.061 177.300 -0.088 0.000 1.223 164 P CA -0.185 62.879 63.100 -0.061 0.000 0.785 164 P CB 0.493 32.160 31.700 -0.055 0.000 0.923 165 S N 0.125 115.787 115.700 -0.063 0.000 2.573 165 S HA -0.012 4.457 4.470 -0.002 0.000 0.297 165 S C 1.199 175.713 174.600 -0.144 0.000 1.280 165 S CA -0.154 58.008 58.200 -0.064 0.000 1.061 165 S CB -0.021 63.219 63.200 0.067 0.000 0.812 165 S HN 0.322 nan 8.310 nan 0.000 0.500 166 V N 3.407 123.110 119.914 -0.352 0.000 3.608 166 V HA 0.373 4.492 4.120 -0.002 0.000 0.269 166 V C 0.324 176.275 176.094 -0.239 0.000 1.245 166 V CA 0.028 62.154 62.300 -0.290 0.000 1.138 166 V CB -1.093 30.456 31.823 -0.456 0.000 0.841 166 V HN 0.607 nan 8.190 nan 0.000 0.451 167 F N 1.714 121.731 119.950 0.111 0.000 2.371 167 F HA 0.679 5.205 4.527 -0.002 0.000 0.329 167 F C 0.339 176.208 175.800 0.115 0.000 1.107 167 F CA -0.727 57.370 58.000 0.161 0.000 1.137 167 F CB 1.389 40.468 39.000 0.133 0.000 1.214 167 F HN 0.036 nan 8.300 nan 0.000 0.536 168 V N 0.148 120.273 119.914 0.351 0.000 3.001 168 V HA 0.580 4.698 4.120 -0.002 0.000 0.314 168 V C 0.533 176.741 176.094 0.191 0.000 1.099 168 V CA -1.159 61.249 62.300 0.179 0.000 0.989 168 V CB 2.073 33.928 31.823 0.053 0.000 1.040 168 V HN 0.765 nan 8.190 nan 0.000 0.434 169 R N 0.769 121.341 120.500 0.120 0.000 2.090 169 R HA 0.161 4.500 4.340 -0.002 0.000 0.228 169 R C 0.743 177.126 176.300 0.137 0.000 1.110 169 R CA 1.523 57.693 56.100 0.116 0.000 0.973 169 R CB -0.033 30.311 30.300 0.073 0.000 0.869 169 R HN 0.998 nan 8.270 nan 0.000 0.440 170 T N -5.000 109.629 114.554 0.126 0.000 2.841 170 T HA 0.220 4.569 4.350 -0.002 0.000 0.296 170 T C 0.795 175.595 174.700 0.167 0.000 1.166 170 T CA -0.858 61.334 62.100 0.154 0.000 1.007 170 T CB 1.973 70.902 68.868 0.101 0.000 1.253 170 T HN -0.194 nan 8.240 nan 0.000 0.511 171 T N 1.177 115.870 114.554 0.232 0.000 2.746 171 T HA -0.035 4.314 4.350 -0.002 0.000 0.267 171 T C 2.399 177.178 174.700 0.131 0.000 1.039 171 T CA 1.700 63.968 62.100 0.279 0.000 1.142 171 T CB -0.868 68.190 68.868 0.317 0.000 0.866 171 T HN 0.853 nan 8.240 nan 0.000 0.444 172 A N 1.325 124.208 122.820 0.105 0.000 1.940 172 A HA -0.189 4.130 4.320 -0.002 0.000 0.219 172 A C 2.210 179.789 177.584 -0.008 0.000 1.176 172 A CA 2.008 54.080 52.037 0.059 0.000 0.631 172 A CB -0.626 18.410 19.000 0.060 0.000 0.814 172 A HN 0.632 nan 8.150 nan 0.000 0.446 173 E N -0.661 119.521 120.200 -0.031 0.000 2.072 173 E HA -0.106 4.243 4.350 -0.002 0.000 0.191 173 E C 2.077 178.554 176.600 -0.206 0.000 0.985 173 E CA 0.956 57.305 56.400 -0.085 0.000 0.801 173 E CB -0.388 29.280 29.700 -0.053 0.000 0.750 173 E HN 0.527 nan 8.360 nan 0.000 0.452 174 G N 0.461 109.029 108.800 -0.386 0.000 2.402 174 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.216 174 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.216 174 G C 1.645 176.282 174.900 -0.438 0.000 1.162 174 G CA 0.841 45.426 45.100 -0.858 0.000 0.777 174 G HN 0.218 nan 8.290 nan 0.000 0.539 175 V N 1.552 121.344 119.914 -0.203 0.000 2.343 175 V HA -0.120 3.999 4.120 -0.002 0.000 0.247 175 V C 3.322 179.420 176.094 0.008 0.000 1.051 175 V CA 1.990 64.298 62.300 0.013 0.000 1.036 175 V CB -0.799 31.075 31.823 0.085 0.000 0.654 175 V HN 0.464 nan 8.190 nan 0.000 0.451 176 A N -0.144 122.657 122.820 -0.031 0.000 1.933 176 A HA -0.251 4.068 4.320 -0.002 0.000 0.218 176 A C 2.391 179.949 177.584 -0.043 0.000 1.175 176 A CA 2.009 54.031 52.037 -0.025 0.000 0.628 176 A CB -0.549 18.430 19.000 -0.035 0.000 0.814 176 A HN 0.495 nan 8.150 nan 0.000 0.444 177 R N -0.507 119.931 120.500 -0.104 0.000 2.075 177 R HA -0.075 4.264 4.340 -0.002 0.000 0.232 177 R C 1.913 178.218 176.300 0.008 0.000 1.126 177 R CA 1.620 57.619 56.100 -0.170 0.000 0.963 177 R CB -0.351 29.663 30.300 -0.477 0.000 0.858 177 R HN 0.301 nan 8.270 nan 0.000 0.435 178 V N 1.062 121.075 119.914 0.164 0.000 2.295 178 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 178 V C 2.381 178.553 176.094 0.130 0.000 1.049 178 V CA 1.948 64.399 62.300 0.251 0.000 1.024 178 V CB -0.499 31.466 31.823 0.238 0.000 0.648 178 V HN 0.386 nan 8.190 nan 0.000 0.447 179 R N 0.084 120.633 120.500 0.082 0.000 2.096 179 R HA -0.153 4.186 4.340 -0.002 0.000 0.235 179 R C 1.994 178.317 176.300 0.039 0.000 1.127 179 R CA 1.162 57.295 56.100 0.054 0.000 0.968 179 R CB -0.231 30.092 30.300 0.039 0.000 0.861 179 R HN 0.324 nan 8.270 nan 0.000 0.440 180 K N -0.104 120.310 120.400 0.025 0.000 2.404 180 K HA 0.036 4.355 4.320 -0.002 0.000 0.194 180 K C 1.559 178.171 176.600 0.019 0.000 1.023 180 K CA 0.503 56.797 56.287 0.011 0.000 1.094 180 K CB 0.457 32.949 32.500 -0.013 0.000 0.841 180 K HN 0.122 nan 8.250 nan 0.000 0.523 181 S N 0.372 116.100 115.700 0.047 0.000 2.528 181 S HA 0.022 4.491 4.470 -0.002 0.000 0.219 181 S C 0.403 175.040 174.600 0.063 0.000 0.985 181 S CA -0.151 58.089 58.200 0.067 0.000 0.914 181 S CB -0.246 63.041 63.200 0.145 0.000 0.776 181 S HN 0.245 nan 8.310 nan 0.000 0.526 182 K N 0.442 120.874 120.400 0.053 0.000 3.129 182 K HA -0.159 4.160 4.320 -0.002 0.000 0.273 182 K C 0.794 177.425 176.600 0.051 0.000 1.123 182 K CA 0.302 56.615 56.287 0.044 0.000 0.800 182 K CB -2.146 30.373 32.500 0.033 0.000 1.238 182 K HN 0.967 nan 8.250 nan 0.000 0.492 183 G N -0.145 108.696 108.800 0.067 0.000 2.159 183 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.256 183 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.256 183 G C 0.521 175.467 174.900 0.078 0.000 0.977 183 G CA 0.537 45.677 45.100 0.067 0.000 0.652 183 G HN 0.196 nan 8.290 nan 0.000 0.531 184 K N -0.764 119.695 120.400 0.099 0.000 2.417 184 K HA 0.302 4.621 4.320 -0.002 0.000 0.196 184 K C -0.159 176.554 176.600 0.189 0.000 1.023 184 K CA -0.165 56.189 56.287 0.111 0.000 1.122 184 K CB 0.276 32.829 32.500 0.089 0.000 0.850 184 K HN 0.594 nan 8.250 nan 0.000 0.521 185 Y N 0.095 120.433 120.300 0.062 0.000 2.396 185 Y HA 0.484 5.033 4.550 -0.002 0.000 0.332 185 Y C -1.510 174.461 175.900 0.118 0.000 1.034 185 Y CA -1.319 56.834 58.100 0.088 0.000 1.057 185 Y CB 1.538 40.033 38.460 0.059 0.000 1.220 185 Y HN -0.022 nan 8.280 nan 0.000 0.440 186 A N 5.036 127.610 122.820 -0.409 0.000 2.350 186 A HA 0.648 4.967 4.320 -0.002 0.000 0.324 186 A C -2.382 174.955 177.584 -0.411 0.000 1.118 186 A CA -0.565 51.335 52.037 -0.229 0.000 0.783 186 A CB 0.854 19.786 19.000 -0.113 0.000 1.236 186 A HN 0.684 nan 8.150 nan 0.000 0.457 187 Y N 1.678 121.842 120.300 -0.226 0.000 2.377 187 Y HA 0.615 5.164 4.550 -0.002 0.000 0.339 187 Y C -0.970 174.933 175.900 0.005 0.000 1.011 187 Y CA -1.299 56.751 58.100 -0.083 0.000 1.093 187 Y CB 1.425 39.975 38.460 0.149 0.000 1.201 187 Y HN 0.539 nan 8.280 nan 0.000 0.455 188 L N 8.190 129.177 121.223 -0.393 0.000 2.262 188 L HA 0.533 4.872 4.340 -0.002 0.000 0.288 188 L C -0.708 175.831 176.870 -0.552 0.000 1.035 188 L CA -0.393 54.260 54.840 -0.313 0.000 0.820 188 L CB 0.427 42.442 42.059 -0.072 0.000 1.204 188 L HN 0.630 nan 8.230 nan 0.000 0.424 189 L N -0.232 120.754 121.223 -0.396 0.000 2.403 189 L HA 0.658 4.997 4.340 -0.002 0.000 0.253 189 L C -0.786 176.014 176.870 -0.117 0.000 1.045 189 L CA -1.094 53.572 54.840 -0.290 0.000 0.845 189 L CB 1.871 43.779 42.059 -0.251 0.000 1.447 189 L HN 0.288 nan 8.230 nan 0.000 0.411 190 E N 0.728 120.894 120.200 -0.056 0.000 2.344 190 E HA 0.075 4.424 4.350 -0.002 0.000 0.270 190 E C 0.980 177.602 176.600 0.036 0.000 1.021 190 E CA 0.453 56.830 56.400 -0.039 0.000 0.887 190 E CB 1.348 31.042 29.700 -0.010 0.000 0.997 190 E HN 0.775 nan 8.360 nan 0.000 0.429 191 S N 2.095 117.787 115.700 -0.012 0.000 2.409 191 S HA -0.336 4.133 4.470 -0.002 0.000 0.237 191 S C 1.929 176.613 174.600 0.140 0.000 1.060 191 S CA 2.135 60.356 58.200 0.035 0.000 1.052 191 S CB -1.075 62.106 63.200 -0.031 0.000 0.871 191 S HN 0.741 nan 8.310 nan 0.000 0.465 192 T N 0.774 115.423 114.554 0.158 0.000 2.635 192 T HA -0.129 4.220 4.350 -0.002 0.000 0.267 192 T C 1.749 176.819 174.700 0.617 0.000 1.040 192 T CA 1.819 64.125 62.100 0.342 0.000 1.156 192 T CB -0.647 68.476 68.868 0.424 0.000 0.863 192 T HN 0.370 nan 8.240 nan 0.000 0.430 193 M N 1.722 121.609 119.600 0.479 0.000 2.200 193 M HA 0.137 4.616 4.480 -0.002 0.000 0.265 193 M C 2.321 178.842 176.300 0.367 0.000 1.066 193 M CA 0.900 56.457 55.300 0.429 0.000 1.127 193 M CB -0.838 31.975 32.600 0.355 0.000 1.379 193 M HN 0.188 nan 8.290 nan 0.000 0.420 194 N N 0.711 119.581 118.700 0.283 0.000 2.043 194 N HA -0.175 4.564 4.740 -0.002 0.000 0.193 194 N C 1.518 177.171 175.510 0.240 0.000 1.037 194 N CA 1.636 54.818 53.050 0.220 0.000 0.851 194 N CB -0.062 38.512 38.487 0.145 0.000 1.027 194 N HN 0.459 nan 8.380 nan 0.000 0.422 195 E N -1.332 119.047 120.200 0.299 0.000 2.153 195 E HA -0.202 4.147 4.350 -0.002 0.000 0.194 195 E C 1.603 178.440 176.600 0.395 0.000 0.988 195 E CA 0.784 57.390 56.400 0.343 0.000 0.811 195 E CB -0.194 29.729 29.700 0.371 0.000 0.746 195 E HN 0.466 nan 8.360 nan 0.000 0.466 196 Y N 1.255 121.735 120.300 0.301 0.000 2.133 196 Y HA -0.198 4.351 4.550 -0.002 0.000 0.287 196 Y C 1.958 177.849 175.900 -0.015 0.000 1.134 196 Y CA 1.212 59.286 58.100 -0.043 0.000 1.133 196 Y CB -0.077 38.166 38.460 -0.361 0.000 0.987 196 Y HN -0.047 nan 8.280 nan 0.000 0.502 197 I N 0.980 121.560 120.570 0.015 0.000 2.335 197 I HA -0.282 3.887 4.170 -0.002 0.000 0.251 197 I C 2.346 178.424 176.117 -0.066 0.000 1.129 197 I CA 1.811 63.078 61.300 -0.056 0.000 1.402 197 I CB -1.427 36.642 38.000 0.115 0.000 1.069 197 I HN 0.442 nan 8.210 nan 0.000 0.424 198 E N 0.697 120.907 120.200 0.016 0.000 2.333 198 E HA -0.199 4.150 4.350 -0.002 0.000 0.198 198 E C 1.299 177.897 176.600 -0.004 0.000 1.007 198 E CA 0.790 57.209 56.400 0.033 0.000 0.845 198 E CB 0.243 29.996 29.700 0.088 0.000 0.766 198 E HN 0.481 nan 8.360 nan 0.000 0.507 199 Q N 0.366 120.121 119.800 -0.075 0.000 2.188 199 Q HA 0.147 4.486 4.340 -0.002 0.000 0.212 199 Q C -0.410 175.482 176.000 -0.180 0.000 0.846 199 Q CA 0.033 55.788 55.803 -0.079 0.000 0.989 199 Q CB 0.906 29.633 28.738 -0.019 0.000 1.114 199 Q HN 0.051 nan 8.270 nan 0.000 0.488 200 R N 0.863 121.231 120.500 -0.219 0.000 2.637 200 R HA 0.423 4.762 4.340 -0.002 0.000 0.291 200 R C -0.007 176.237 176.300 -0.094 0.000 0.963 200 R CA -0.679 55.297 56.100 -0.207 0.000 0.901 200 R CB 1.491 31.604 30.300 -0.310 0.000 1.160 200 R HN -0.035 nan 8.270 nan 0.000 0.457 201 K N 2.736 123.100 120.400 -0.060 0.000 2.469 201 K HA 0.024 4.343 4.320 -0.002 0.000 0.274 201 K C -1.309 175.279 176.600 -0.018 0.000 0.983 201 K CA -0.772 55.499 56.287 -0.027 0.000 0.974 201 K CB 0.438 32.929 32.500 -0.015 0.000 0.913 201 K HN 0.337 nan 8.250 nan 0.000 0.493 202 P HA 0.066 nan 4.420 nan 0.000 0.255 202 P C -0.706 176.595 177.300 0.002 0.000 1.357 202 P CA -0.012 63.088 63.100 0.001 0.000 0.839 202 P CB -0.426 31.279 31.700 0.007 0.000 1.356 203 c N 1.172 119.770 118.600 -0.005 0.000 4.167 203 c HA -0.120 4.449 4.570 -0.002 0.000 0.302 203 c C 1.110 175.208 174.090 0.014 0.000 1.384 203 c CA 0.929 57.259 56.329 0.002 0.000 2.041 203 c CB -3.150 39.361 42.510 0.002 0.000 1.303 203 c HN 0.519 nan 8.230 nan 0.000 0.718 204 D N -0.598 119.814 120.400 0.020 0.000 2.431 204 D HA 0.159 4.798 4.640 -0.002 0.000 0.213 204 D C 0.594 176.917 176.300 0.039 0.000 1.130 204 D CA 0.787 54.804 54.000 0.028 0.000 0.834 204 D CB 0.039 40.856 40.800 0.028 0.000 0.985 204 D HN 0.696 nan 8.370 nan 0.000 0.504 205 T N -2.558 112.023 114.554 0.044 0.000 2.940 205 T HA 0.711 5.060 4.350 -0.002 0.000 0.288 205 T C -0.181 174.553 174.700 0.056 0.000 1.045 205 T CA -0.979 61.157 62.100 0.060 0.000 1.018 205 T CB 2.458 71.374 68.868 0.080 0.000 1.151 205 T HN 0.139 nan 8.240 nan 0.000 0.529 206 M N 0.929 120.567 119.600 0.063 0.000 2.471 206 M HA 0.478 4.957 4.480 -0.002 0.000 0.284 206 M C -1.787 174.550 176.300 0.061 0.000 1.203 206 M CA -0.769 54.566 55.300 0.058 0.000 0.915 206 M CB 2.284 34.910 32.600 0.043 0.000 1.734 206 M HN 0.911 nan 8.290 nan 0.000 0.485 207 K N 3.455 123.893 120.400 0.063 0.000 2.205 207 K HA 0.674 4.993 4.320 -0.002 0.000 0.279 207 K C -1.369 175.252 176.600 0.035 0.000 1.027 207 K CA -0.601 55.718 56.287 0.054 0.000 0.932 207 K CB 1.152 33.691 32.500 0.065 0.000 1.032 207 K HN 0.569 nan 8.250 nan 0.000 0.466 208 V N 0.316 120.243 119.914 0.021 0.000 2.789 208 V HA 0.872 4.991 4.120 -0.002 0.000 0.311 208 V C 0.121 176.218 176.094 0.005 0.000 1.073 208 V CA -0.003 62.304 62.300 0.012 0.000 0.921 208 V CB 0.649 32.476 31.823 0.007 0.000 1.009 208 V HN 1.140 nan 8.190 nan 0.000 0.426 209 G N 2.078 110.880 108.800 0.005 0.000 2.828 209 G HA2 0.347 4.306 3.960 -0.002 0.000 0.463 209 G HA3 0.347 4.306 3.960 -0.002 0.000 0.463 209 G C 0.205 175.106 174.900 0.002 0.000 1.394 209 G CA -0.025 45.078 45.100 0.005 0.000 0.862 209 G HN 2.093 nan 8.290 nan 0.000 0.540 210 G N -0.438 108.363 108.800 0.003 0.000 2.557 210 G HA2 0.531 4.490 3.960 -0.002 0.000 0.292 210 G HA3 0.531 4.490 3.960 -0.002 0.000 0.292 210 G C 0.156 175.045 174.900 -0.018 0.000 1.237 210 G CA -0.152 44.944 45.100 -0.008 0.000 0.978 210 G HN 0.846 nan 8.290 nan 0.000 0.498 211 N N -0.897 117.778 118.700 -0.043 0.000 2.482 211 N HA 0.134 4.873 4.740 -0.002 0.000 0.260 211 N C 1.149 176.610 175.510 -0.082 0.000 1.236 211 N CA -0.640 52.359 53.050 -0.084 0.000 0.938 211 N CB 1.483 39.898 38.487 -0.119 0.000 1.128 211 N HN 0.129 nan 8.380 nan 0.000 0.448 212 L N 0.351 121.473 121.223 -0.169 0.000 2.240 212 L HA 0.031 4.370 4.340 -0.002 0.000 0.211 212 L C 0.711 177.441 176.870 -0.234 0.000 1.106 212 L CA 1.336 56.059 54.840 -0.195 0.000 0.793 212 L CB -0.644 41.087 42.059 -0.546 0.000 0.927 212 L HN 0.690 nan 8.230 nan 0.000 0.446 213 D N -3.853 116.345 120.400 -0.337 0.000 2.825 213 D HA 0.406 5.045 4.640 -0.002 0.000 0.327 213 D C -0.872 175.295 176.300 -0.222 0.000 1.277 213 D CA -0.698 53.140 54.000 -0.269 0.000 0.950 213 D CB 1.096 41.632 40.800 -0.440 0.000 1.438 213 D HN -0.248 nan 8.370 nan 0.000 0.526 214 S N -0.965 114.623 115.700 -0.187 0.000 2.677 214 S HA 0.666 5.135 4.470 -0.002 0.000 0.283 214 S C -0.756 173.728 174.600 -0.193 0.000 1.159 214 S CA -0.953 57.140 58.200 -0.179 0.000 1.001 214 S CB 1.385 64.507 63.200 -0.129 0.000 1.032 214 S HN 0.684 nan 8.310 nan 0.000 0.487 215 K N 0.839 121.094 120.400 -0.243 0.000 2.499 215 K HA 0.824 5.143 4.320 -0.002 0.000 0.284 215 K C -0.619 175.782 176.600 -0.331 0.000 1.039 215 K CA -1.217 54.918 56.287 -0.253 0.000 0.873 215 K CB 0.984 33.337 32.500 -0.245 0.000 1.545 215 K HN 0.635 nan 8.250 nan 0.000 0.402 216 G N -0.292 108.299 108.800 -0.348 0.000 2.694 216 G HA2 0.593 4.552 3.960 -0.002 0.000 0.290 216 G HA3 0.593 4.552 3.960 -0.002 0.000 0.290 216 G C -1.924 172.724 174.900 -0.420 0.000 1.386 216 G CA -0.591 44.245 45.100 -0.441 0.000 0.872 216 G HN 0.289 nan 8.290 nan 0.000 0.475 217 Y N -0.434 119.545 120.300 -0.534 0.000 2.361 217 Y HA 0.705 5.254 4.550 -0.002 0.000 0.332 217 Y C 0.860 176.399 175.900 -0.601 0.000 1.101 217 Y CA -1.044 56.679 58.100 -0.629 0.000 1.137 217 Y CB 2.050 39.925 38.460 -0.974 0.000 1.207 217 Y HN 0.721 nan 8.280 nan 0.000 0.463 218 G N 2.065 110.881 108.800 0.028 0.000 2.619 218 G HA2 0.629 4.588 3.960 -0.002 0.000 0.296 218 G HA3 0.629 4.588 3.960 -0.002 0.000 0.296 218 G C -1.418 173.868 174.900 0.645 0.000 1.334 218 G CA -0.928 44.381 45.100 0.348 0.000 0.934 218 G HN 0.548 nan 8.290 nan 0.000 0.476 219 I N 1.331 122.223 120.570 0.536 0.000 2.416 219 I HA 0.435 4.604 4.170 -0.002 0.000 0.288 219 I C 0.757 176.980 176.117 0.176 0.000 1.051 219 I CA -0.219 61.264 61.300 0.306 0.000 1.375 219 I CB 1.496 39.592 38.000 0.160 0.000 1.407 219 I HN 0.516 nan 8.210 nan 0.000 0.516 220 A N 5.043 127.862 122.820 -0.002 0.000 2.324 220 A HA 0.839 5.158 4.320 -0.002 0.000 0.330 220 A C -0.149 177.291 177.584 -0.240 0.000 1.165 220 A CA -0.402 51.451 52.037 -0.307 0.000 0.813 220 A CB 1.101 19.725 19.000 -0.627 0.000 1.197 220 A HN 0.712 nan 8.150 nan 0.000 0.484 221 T N -0.215 114.177 114.554 -0.269 0.000 2.906 221 T HA 0.754 5.103 4.350 -0.002 0.000 0.295 221 T C -3.188 171.370 174.700 -0.237 0.000 1.075 221 T CA -2.113 59.862 62.100 -0.208 0.000 1.005 221 T CB 1.490 70.269 68.868 -0.147 0.000 1.136 221 T HN 0.314 nan 8.240 nan 0.000 0.498 222 P HA 0.208 nan 4.420 nan 0.000 0.269 222 P C -0.375 176.819 177.300 -0.175 0.000 1.209 222 P CA -0.513 62.465 63.100 -0.204 0.000 0.776 222 P CB 0.366 31.967 31.700 -0.164 0.000 0.876 223 K N 1.881 122.174 120.400 -0.178 0.000 2.453 223 K HA 0.185 4.503 4.320 -0.002 0.000 0.280 223 K C 1.148 177.688 176.600 -0.100 0.000 1.045 223 K CA 1.228 57.434 56.287 -0.135 0.000 1.059 223 K CB -0.746 31.678 32.500 -0.127 0.000 0.901 223 K HN 0.848 nan 8.250 nan 0.000 0.475 224 G N 2.062 110.814 108.800 -0.081 0.000 2.157 224 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.239 224 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.239 224 G C 0.157 175.019 174.900 -0.063 0.000 0.982 224 G CA 0.338 45.401 45.100 -0.062 0.000 0.650 224 G HN 0.651 nan 8.290 nan 0.000 0.527 225 S N 0.087 115.740 115.700 -0.079 0.000 2.576 225 S HA 0.464 4.933 4.470 -0.002 0.000 0.272 225 S C 1.982 176.545 174.600 -0.062 0.000 1.352 225 S CA 1.013 59.165 58.200 -0.081 0.000 1.021 225 S CB 0.936 64.073 63.200 -0.105 0.000 0.887 225 S HN 1.596 nan 8.310 nan 0.000 0.542 226 S N 3.533 119.197 115.700 -0.061 0.000 2.522 226 S HA 0.093 4.562 4.470 -0.002 0.000 0.227 226 S C 1.505 176.081 174.600 -0.039 0.000 0.986 226 S CA 0.218 58.393 58.200 -0.042 0.000 0.929 226 S CB -0.461 62.716 63.200 -0.037 0.000 0.769 226 S HN 0.699 nan 8.310 nan 0.000 0.529 227 L N 0.866 122.050 121.223 -0.066 0.000 2.375 227 L HA 0.248 4.587 4.340 -0.002 0.000 0.215 227 L C 2.828 179.685 176.870 -0.020 0.000 1.108 227 L CA 0.498 55.303 54.840 -0.057 0.000 0.830 227 L CB -1.069 40.904 42.059 -0.145 0.000 0.959 227 L HN 0.480 nan 8.230 nan 0.000 0.457 228 G N 1.146 109.926 108.800 -0.034 0.000 2.599 228 G HA2 -0.443 3.516 3.960 -0.002 0.000 0.219 228 G HA3 -0.443 3.516 3.960 -0.002 0.000 0.219 228 G C 1.283 176.189 174.900 0.010 0.000 1.193 228 G CA 1.675 46.764 45.100 -0.018 0.000 0.778 228 G HN 0.404 nan 8.290 nan 0.000 0.589 229 N N 0.986 119.692 118.700 0.011 0.000 2.043 229 N HA -0.013 4.726 4.740 -0.002 0.000 0.193 229 N C 2.430 177.962 175.510 0.036 0.000 1.037 229 N CA 2.210 55.273 53.050 0.022 0.000 0.851 229 N CB -0.492 38.005 38.487 0.017 0.000 1.027 229 N HN 0.306 nan 8.380 nan 0.000 0.422 230 A N -0.129 122.719 122.820 0.046 0.000 1.933 230 A HA -0.062 4.257 4.320 -0.002 0.000 0.218 230 A C 2.446 180.074 177.584 0.074 0.000 1.175 230 A CA 1.507 53.584 52.037 0.065 0.000 0.628 230 A CB -0.896 18.158 19.000 0.090 0.000 0.814 230 A HN 0.218 nan 8.150 nan 0.000 0.444 231 V N 0.773 120.734 119.914 0.080 0.000 2.295 231 V HA -0.277 3.842 4.120 -0.002 0.000 0.246 231 V C 2.460 178.591 176.094 0.061 0.000 1.049 231 V CA 2.396 64.745 62.300 0.082 0.000 1.024 231 V CB -1.034 30.834 31.823 0.077 0.000 0.648 231 V HN 0.783 nan 8.190 nan 0.000 0.447 232 N N 0.216 118.950 118.700 0.056 0.000 2.069 232 N HA -0.158 4.581 4.740 -0.002 0.000 0.191 232 N C 1.677 177.212 175.510 0.042 0.000 1.031 232 N CA 1.740 54.825 53.050 0.058 0.000 0.852 232 N CB -0.289 38.228 38.487 0.050 0.000 1.018 232 N HN 0.441 nan 8.380 nan 0.000 0.423 233 L N -0.415 120.829 121.223 0.034 0.000 2.093 233 L HA -0.039 4.300 4.340 -0.002 0.000 0.208 233 L C 2.423 179.293 176.870 0.000 0.000 1.085 233 L CA 1.057 55.910 54.840 0.021 0.000 0.755 233 L CB -0.656 41.419 42.059 0.026 0.000 0.904 233 L HN 0.257 nan 8.230 nan 0.000 0.435 234 A N -0.163 122.655 122.820 -0.003 0.000 1.902 234 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 234 A C 2.339 179.866 177.584 -0.095 0.000 1.181 234 A CA 1.595 53.590 52.037 -0.070 0.000 0.623 234 A CB -0.729 18.251 19.000 -0.034 0.000 0.818 234 A HN 0.186 nan 8.150 nan 0.000 0.443 235 V N 0.218 120.121 119.914 -0.019 0.000 2.343 235 V HA -0.258 3.861 4.120 -0.002 0.000 0.247 235 V C 2.559 178.662 176.094 0.014 0.000 1.051 235 V CA 1.931 64.242 62.300 0.018 0.000 1.036 235 V CB -0.757 31.129 31.823 0.104 0.000 0.654 235 V HN 0.572 nan 8.190 nan 0.000 0.451 236 L N -0.156 121.074 121.223 0.012 0.000 2.046 236 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 236 L C 2.585 179.445 176.870 -0.016 0.000 1.077 236 L CA 2.016 56.862 54.840 0.010 0.000 0.747 236 L CB -0.632 41.435 42.059 0.012 0.000 0.896 236 L HN 0.336 nan 8.230 nan 0.000 0.432 237 K N 0.762 121.131 120.400 -0.051 0.000 2.057 237 K HA -0.160 4.159 4.320 -0.002 0.000 0.206 237 K C 2.175 178.713 176.600 -0.103 0.000 1.050 237 K CA 1.150 57.390 56.287 -0.077 0.000 0.935 237 K CB -0.056 32.373 32.500 -0.118 0.000 0.715 237 K HN 0.208 nan 8.250 nan 0.000 0.439 238 L N 1.220 122.352 121.223 -0.152 0.000 2.042 238 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 238 L C 2.467 179.321 176.870 -0.026 0.000 1.076 238 L CA 1.340 56.108 54.840 -0.120 0.000 0.749 238 L CB -0.708 41.274 42.059 -0.128 0.000 0.893 238 L HN 0.358 nan 8.230 nan 0.000 0.432 239 N N 0.486 119.189 118.700 0.005 0.000 2.084 239 N HA -0.211 4.528 4.740 -0.002 0.000 0.190 239 N C 1.735 177.259 175.510 0.022 0.000 1.030 239 N CA 1.601 54.672 53.050 0.036 0.000 0.849 239 N CB 0.008 38.525 38.487 0.049 0.000 1.012 239 N HN 0.312 nan 8.380 nan 0.000 0.423 240 E N -0.275 119.930 120.200 0.009 0.000 2.150 240 E HA -0.125 4.224 4.350 -0.002 0.000 0.193 240 E C 1.693 178.300 176.600 0.011 0.000 0.985 240 E CA 0.696 57.101 56.400 0.009 0.000 0.814 240 E CB -0.051 29.651 29.700 0.005 0.000 0.752 240 E HN 0.546 nan 8.360 nan 0.000 0.466 241 Q N -0.807 118.997 119.800 0.007 0.000 2.472 241 Q HA 0.006 4.345 4.340 -0.002 0.000 0.208 241 Q C 1.122 177.136 176.000 0.023 0.000 0.958 241 Q CA 0.522 56.335 55.803 0.016 0.000 0.932 241 Q CB 0.557 29.304 28.738 0.015 0.000 1.007 241 Q HN 0.431 nan 8.270 nan 0.000 0.508 242 G N 0.700 109.516 108.800 0.026 0.000 2.179 242 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.260 242 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.260 242 G C 0.610 175.538 174.900 0.047 0.000 0.977 242 G CA 0.308 45.431 45.100 0.037 0.000 0.641 242 G HN 0.380 nan 8.290 nan 0.000 0.533 243 L N 0.514 121.758 121.223 0.036 0.000 2.046 243 L HA 0.059 4.398 4.340 -0.002 0.000 0.208 243 L C 2.796 179.698 176.870 0.053 0.000 1.077 243 L CA 2.652 57.512 54.840 0.034 0.000 0.747 243 L CB -0.829 41.234 42.059 0.008 0.000 0.896 243 L HN 0.496 nan 8.230 nan 0.000 0.432 244 L N -0.428 120.840 121.223 0.075 0.000 2.046 244 L HA -0.236 4.103 4.340 -0.002 0.000 0.208 244 L C 2.358 179.357 176.870 0.215 0.000 1.077 244 L CA 1.344 56.279 54.840 0.159 0.000 0.747 244 L CB -0.763 41.421 42.059 0.209 0.000 0.896 244 L HN 0.261 nan 8.230 nan 0.000 0.432 245 D N 0.222 120.710 120.400 0.146 0.000 2.144 245 D HA -0.197 4.442 4.640 -0.002 0.000 0.199 245 D C 2.113 178.507 176.300 0.156 0.000 0.984 245 D CA 1.180 55.262 54.000 0.137 0.000 0.834 245 D CB 0.029 40.881 40.800 0.087 0.000 0.955 245 D HN 0.261 nan 8.370 nan 0.000 0.465 246 K N 0.706 121.182 120.400 0.127 0.000 2.057 246 K HA -0.078 4.241 4.320 -0.002 0.000 0.207 246 K C 2.275 178.972 176.600 0.162 0.000 1.049 246 K CA 0.700 57.057 56.287 0.116 0.000 0.931 246 K CB -0.081 32.464 32.500 0.075 0.000 0.714 246 K HN 0.073 nan 8.250 nan 0.000 0.440 247 L N 0.610 121.952 121.223 0.199 0.000 2.093 247 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 247 L C 2.557 179.789 176.870 0.603 0.000 1.085 247 L CA 1.178 56.206 54.840 0.314 0.000 0.755 247 L CB -0.418 41.663 42.059 0.036 0.000 0.904 247 L HN 0.186 nan 8.230 nan 0.000 0.435 248 K N 0.665 121.406 120.400 0.568 0.000 2.026 248 K HA -0.159 4.160 4.320 -0.002 0.000 0.208 248 K C 1.906 178.767 176.600 0.434 0.000 1.048 248 K CA 1.454 58.020 56.287 0.465 0.000 0.929 248 K CB -0.054 32.529 32.500 0.138 0.000 0.713 248 K HN 0.178 nan 8.250 nan 0.000 0.439 249 N N 0.800 119.702 118.700 0.337 0.000 2.120 249 N HA -0.174 4.565 4.740 -0.002 0.000 0.188 249 N C 1.512 177.158 175.510 0.228 0.000 1.024 249 N CA 1.241 54.490 53.050 0.332 0.000 0.852 249 N CB -0.206 38.419 38.487 0.230 0.000 1.003 249 N HN 0.335 nan 8.380 nan 0.000 0.424 250 K N -0.306 120.170 120.400 0.127 0.000 2.057 250 K HA -0.127 4.192 4.320 -0.002 0.000 0.207 250 K C 1.333 177.748 176.600 -0.309 0.000 1.049 250 K CA 1.179 57.380 56.287 -0.143 0.000 0.931 250 K CB -0.112 32.219 32.500 -0.281 0.000 0.714 250 K HN 0.199 nan 8.250 nan 0.000 0.440 251 W N -1.160 120.274 121.300 0.225 0.000 2.996 251 W HA 0.124 4.782 4.660 -0.002 0.000 0.270 251 W C 1.830 178.336 176.519 -0.022 0.000 1.280 251 W CA -0.768 56.629 57.345 0.085 0.000 1.549 251 W CB 0.178 29.663 29.460 0.042 0.000 1.079 251 W HN 0.155 nan 8.180 nan 0.000 0.629 252 W N -1.863 119.432 121.300 -0.007 0.000 2.846 252 W HA -0.024 4.635 4.660 -0.001 0.000 0.273 252 W C 1.462 177.725 176.519 -0.426 0.000 1.081 252 W CA 0.840 57.993 57.345 -0.320 0.000 1.692 252 W CB -0.754 28.108 29.460 -0.997 0.000 1.106 252 W HN -0.153 nan 8.180 nan 0.000 0.577 253 Y N 0.360 120.888 120.300 0.379 0.000 2.479 253 Y HA -0.010 4.539 4.550 -0.002 0.000 0.283 253 Y C 2.002 177.967 175.900 0.107 0.000 1.109 253 Y CA 0.373 58.596 58.100 0.205 0.000 1.239 253 Y CB -1.064 37.501 38.460 0.175 0.000 1.108 253 Y HN -0.189 nan 8.280 nan 0.000 0.548 254 D N 0.676 121.181 120.400 0.174 0.000 2.123 254 D HA -0.120 4.519 4.640 -0.002 0.000 0.196 254 D C 0.856 177.170 176.300 0.024 0.000 0.992 254 D CA 1.450 55.489 54.000 0.065 0.000 0.833 254 D CB -0.087 40.703 40.800 -0.016 0.000 0.954 254 D HN 0.230 nan 8.370 nan 0.000 0.455 255 K N 0.510 120.914 120.400 0.007 0.000 2.814 255 K HA 0.295 4.614 4.320 -0.002 0.000 0.213 255 K C 0.411 177.015 176.600 0.007 0.000 1.113 255 K CA -0.344 55.942 56.287 -0.002 0.000 1.145 255 K CB 1.106 33.591 32.500 -0.024 0.000 0.948 255 K HN -0.030 nan 8.250 nan 0.000 0.464 256 G N 0.790 109.610 108.800 0.034 0.000 2.544 256 G HA2 -0.016 3.943 3.960 -0.002 0.000 0.242 256 G HA3 -0.016 3.943 3.960 -0.002 0.000 0.242 256 G C 0.069 174.968 174.900 -0.002 0.000 1.247 256 G CA -0.223 44.886 45.100 0.014 0.000 0.840 256 G HN 0.361 nan 8.290 nan 0.000 0.578 257 E N -0.225 119.957 120.200 -0.030 0.000 2.693 257 E HA 0.193 4.542 4.350 -0.002 0.000 0.214 257 E C -0.142 176.452 176.600 -0.010 0.000 0.990 257 E CA -0.357 56.032 56.400 -0.019 0.000 1.047 257 E CB 0.601 30.281 29.700 -0.033 0.000 1.039 257 E HN 0.355 nan 8.360 nan 0.000 0.475 258 c N 0.000 118.600 118.600 -0.000 0.000 2.653 258 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 258 c CA 0.000 56.333 56.329 0.007 0.000 1.963 258 c CB 0.000 42.512 42.510 0.004 0.000 2.134 258 c HN 0.000 nan 8.230 nan 0.000 0.568