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 2i9e_1_C DATA FIRST_RESID 2 DATA SEQUENCE ARKFVVGGNW KMNGDKKQIN EIIGFLKSGP LNQDTEVVVG VPAIYLELVR DATA SEQUENCE TCVPASIGVA AQNCYKVPKG AFTGEISPAM IKDVGADWVI LGHSERRQIF DATA SEQUENCE GESDELIAEK VCHALESGLK VIACIGETLE EREAGKTEEV VFRQTKAIAA DATA SEQUENCE KVNDWSNVVI AYEPVWAIGT GKTATPQQAQ DVHKALRQWI CENIDAKVGN DATA SEQUENCE SIRIQYGGSV TAANCKELAS QPDIDGFLVG GASLKPEFVD IINARQ 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.614 177.584 0.050 0.000 1.274 2 A CA 0.000 52.058 52.037 0.035 0.000 0.836 2 A CB 0.000 19.018 19.000 0.030 0.000 0.831 3 R N 0.993 121.530 120.500 0.061 0.000 2.267 3 R HA 0.292 4.633 4.340 0.001 0.000 0.319 3 R C -0.058 176.304 176.300 0.104 0.000 1.067 3 R CA -0.377 55.771 56.100 0.081 0.000 0.936 3 R CB 0.970 31.321 30.300 0.086 0.000 1.006 3 R HN 0.625 nan 8.270 nan 0.000 0.452 4 K N 3.453 123.917 120.400 0.107 0.000 2.416 4 K HA -0.001 4.320 4.320 0.001 0.000 0.283 4 K C -0.474 176.229 176.600 0.171 0.000 1.037 4 K CA -0.232 56.133 56.287 0.131 0.000 0.995 4 K CB 0.373 32.941 32.500 0.114 0.000 0.938 4 K HN 0.302 nan 8.250 nan 0.000 0.475 5 F N 5.253 125.207 119.950 0.007 0.000 2.578 5 F HA 0.058 4.585 4.527 0.001 0.000 0.381 5 F C -0.582 175.211 175.800 -0.012 0.000 1.069 5 F CA 0.068 58.054 58.000 -0.022 0.000 1.231 5 F CB 0.424 39.404 39.000 -0.034 0.000 1.086 5 F HN 0.147 nan 8.300 nan 0.000 0.564 6 V N 6.580 126.250 119.914 -0.407 0.000 2.444 6 V HA 0.485 4.605 4.120 0.001 0.000 0.294 6 V C -0.681 175.132 176.094 -0.468 0.000 1.022 6 V CA -0.964 61.150 62.300 -0.310 0.000 0.850 6 V CB 1.371 33.109 31.823 -0.142 0.000 0.992 6 V HN 0.479 nan 8.190 nan 0.000 0.426 7 V N 3.769 123.498 119.914 -0.308 0.000 2.376 7 V HA 0.767 4.888 4.120 0.001 0.000 0.287 7 V C 0.716 176.799 176.094 -0.018 0.000 1.015 7 V CA -0.177 62.025 62.300 -0.163 0.000 0.834 7 V CB 1.664 33.415 31.823 -0.119 0.000 1.001 7 V HN 1.016 nan 8.190 nan 0.000 0.428 8 G N 2.690 111.511 108.800 0.035 0.000 2.389 8 G HA2 0.614 4.575 3.960 0.001 0.000 0.328 8 G HA3 0.614 4.575 3.960 0.001 0.000 0.328 8 G C -0.058 174.964 174.900 0.203 0.000 1.133 8 G CA -0.527 44.591 45.100 0.030 0.000 0.891 8 G HN 0.965 nan 8.290 nan 0.000 0.485 9 G N 0.546 109.405 108.800 0.098 0.000 2.588 9 G HA2 0.368 4.329 3.960 0.001 0.000 0.312 9 G HA3 0.368 4.329 3.960 0.001 0.000 0.312 9 G C -0.545 174.300 174.900 -0.093 0.000 1.257 9 G CA -0.601 44.432 45.100 -0.111 0.000 0.994 9 G HN 0.538 nan 8.290 nan 0.000 0.498 10 N N 2.491 121.185 118.700 -0.009 0.000 2.469 10 N HA 0.124 4.864 4.740 0.001 0.000 0.239 10 N C 0.644 176.219 175.510 0.109 0.000 1.053 10 N CA -1.091 51.951 53.050 -0.013 0.000 0.937 10 N CB 0.475 38.956 38.487 -0.010 0.000 1.163 10 N HN 0.487 nan 8.380 nan 0.000 0.509 11 W N 3.591 124.806 121.300 -0.142 0.000 2.595 11 W HA 0.115 4.776 4.660 0.000 0.000 0.257 11 W C 1.077 177.537 176.519 -0.097 0.000 1.267 11 W CA -0.203 57.067 57.345 -0.125 0.000 1.300 11 W CB -0.701 28.694 29.460 -0.109 0.000 1.120 11 W HN 0.531 nan 8.180 nan 0.000 0.618 12 K N -1.680 118.781 120.400 0.101 0.000 1.850 12 K HA -0.327 3.993 4.320 0.001 0.000 0.415 12 K C 0.254 176.894 176.600 0.067 0.000 1.767 12 K CA 1.191 57.484 56.287 0.011 0.000 0.759 12 K CB -1.451 31.039 32.500 -0.016 0.000 1.141 12 K HN 0.003 nan 8.250 nan 0.000 0.757 13 M N 2.599 122.228 119.600 0.048 0.000 3.213 13 M HA 0.099 4.579 4.480 0.001 0.000 0.275 13 M C -1.120 175.226 176.300 0.077 0.000 1.424 13 M CA 0.208 55.548 55.300 0.068 0.000 1.561 13 M CB -0.429 32.202 32.600 0.051 0.000 1.109 13 M HN 0.298 nan 8.290 nan 0.000 0.552 14 N N 1.895 120.662 118.700 0.112 0.000 2.396 14 N HA 0.772 5.512 4.740 0.001 0.000 0.275 14 N C -0.935 174.620 175.510 0.076 0.000 1.218 14 N CA -0.164 52.920 53.050 0.057 0.000 0.812 14 N CB 2.334 40.812 38.487 -0.014 0.000 1.592 14 N HN 0.668 nan 8.380 nan 0.000 0.480 15 G N 1.005 109.791 108.800 -0.025 0.000 2.484 15 G HA2 0.225 4.186 3.960 0.001 0.000 0.685 15 G HA3 0.225 4.186 3.960 0.001 0.000 0.685 15 G C -2.061 172.752 174.900 -0.145 0.000 1.294 15 G CA -0.668 44.352 45.100 -0.134 0.000 0.879 15 G HN 0.919 nan 8.290 nan 0.000 0.646 16 D N -1.248 118.932 120.400 -0.367 0.000 2.671 16 D HA 0.452 5.093 4.640 0.001 0.000 0.273 16 D C 0.962 177.020 176.300 -0.403 0.000 1.264 16 D CA -0.657 53.153 54.000 -0.318 0.000 0.788 16 D CB 0.457 41.220 40.800 -0.063 0.000 1.324 16 D HN 0.542 nan 8.370 nan 0.000 0.424 17 K N -0.048 120.215 120.400 -0.228 0.000 2.052 17 K HA -0.282 4.039 4.320 0.001 0.000 0.215 17 K C 1.745 178.257 176.600 -0.148 0.000 1.053 17 K CA 2.035 58.234 56.287 -0.147 0.000 0.934 17 K CB -0.144 32.343 32.500 -0.021 0.000 0.717 17 K HN 0.454 nan 8.250 nan 0.000 0.450 18 K N 1.343 121.669 120.400 -0.122 0.000 1.991 18 K HA -0.287 4.033 4.320 0.001 0.000 0.212 18 K C 2.393 178.889 176.600 -0.174 0.000 1.049 18 K CA 2.005 58.221 56.287 -0.120 0.000 0.932 18 K CB -0.114 32.332 32.500 -0.089 0.000 0.717 18 K HN 0.161 nan 8.250 nan 0.000 0.441 19 Q N 0.541 120.217 119.800 -0.206 0.000 2.135 19 Q HA -0.166 4.175 4.340 0.001 0.000 0.204 19 Q C 2.007 177.788 176.000 -0.366 0.000 0.981 19 Q CA 1.789 57.428 55.803 -0.273 0.000 0.856 19 Q CB -0.092 28.481 28.738 -0.276 0.000 0.902 19 Q HN 0.480 nan 8.270 nan 0.000 0.425 20 I N 0.513 120.882 120.570 -0.335 0.000 2.315 20 I HA -0.253 3.917 4.170 0.001 0.000 0.248 20 I C 1.841 177.836 176.117 -0.203 0.000 1.117 20 I CA 1.124 62.263 61.300 -0.269 0.000 1.404 20 I CB -0.334 37.573 38.000 -0.155 0.000 1.071 20 I HN 0.360 nan 8.210 nan 0.000 0.419 21 N N 0.216 118.801 118.700 -0.192 0.000 2.244 21 N HA -0.169 4.571 4.740 0.001 0.000 0.183 21 N C 1.653 177.008 175.510 -0.258 0.000 1.016 21 N CA 0.788 53.739 53.050 -0.164 0.000 0.866 21 N CB 0.112 38.527 38.487 -0.121 0.000 0.980 21 N HN 0.396 nan 8.380 nan 0.000 0.430 22 E N 0.862 120.849 120.200 -0.354 0.000 2.028 22 E HA -0.098 4.253 4.350 0.001 0.000 0.190 22 E C 1.965 177.915 176.600 -1.082 0.000 0.984 22 E CA 0.755 56.819 56.400 -0.560 0.000 0.800 22 E CB 0.053 29.487 29.700 -0.444 0.000 0.758 22 E HN 0.337 nan 8.360 nan 0.000 0.448 23 I N 1.238 121.291 120.570 -0.860 0.000 2.286 23 I HA -0.243 3.928 4.170 0.001 0.000 0.248 23 I C 1.996 177.898 176.117 -0.358 0.000 1.115 23 I CA 0.665 61.511 61.300 -0.757 0.000 1.392 23 I CB -0.172 37.489 38.000 -0.565 0.000 1.065 23 I HN 0.166 nan 8.210 nan 0.000 0.418 24 I N 0.882 121.330 120.570 -0.203 0.000 2.830 24 I HA -0.069 4.101 4.170 0.001 0.000 0.263 24 I C 2.581 178.663 176.117 -0.058 0.000 1.230 24 I CA 1.054 62.339 61.300 -0.025 0.000 1.480 24 I CB -1.994 36.014 38.000 0.014 0.000 1.095 24 I HN 0.185 nan 8.210 nan 0.000 0.455 25 G N 0.420 109.092 108.800 -0.213 0.000 2.422 25 G HA2 -0.177 3.783 3.960 0.001 0.000 0.218 25 G HA3 -0.177 3.783 3.960 0.001 0.000 0.218 25 G C 1.730 176.660 174.900 0.050 0.000 1.140 25 G CA 0.172 45.199 45.100 -0.121 0.000 0.775 25 G HN 0.299 nan 8.290 nan 0.000 0.545 26 F N 0.314 120.290 119.950 0.044 0.000 2.075 26 F HA -0.061 4.467 4.527 0.000 0.000 0.297 26 F C 2.639 178.490 175.800 0.086 0.000 1.113 26 F CA -0.022 58.016 58.000 0.064 0.000 1.218 26 F CB -0.216 38.835 39.000 0.085 0.000 0.984 26 F HN -0.029 nan 8.300 nan 0.000 0.472 27 L N 0.778 122.190 121.223 0.314 0.000 1.989 27 L HA -0.236 4.104 4.340 0.001 0.000 0.211 27 L C 2.246 179.204 176.870 0.146 0.000 1.071 27 L CA 1.947 56.922 54.840 0.225 0.000 0.749 27 L CB -1.422 40.770 42.059 0.222 0.000 0.890 27 L HN 0.178 nan 8.230 nan 0.000 0.431 28 K N -0.690 119.780 120.400 0.116 0.000 2.063 28 K HA -0.167 4.154 4.320 0.001 0.000 0.208 28 K C 2.343 178.992 176.600 0.081 0.000 1.048 28 K CA 1.660 57.996 56.287 0.081 0.000 0.928 28 K CB -0.111 32.424 32.500 0.058 0.000 0.713 28 K HN 0.229 nan 8.250 nan 0.000 0.442 29 S N 0.354 116.115 115.700 0.101 0.000 2.341 29 S HA -0.024 4.446 4.470 0.001 0.000 0.204 29 S C 1.159 175.811 174.600 0.087 0.000 1.038 29 S CA 0.758 59.015 58.200 0.095 0.000 1.013 29 S CB -0.849 62.424 63.200 0.122 0.000 0.994 29 S HN 0.368 nan 8.310 nan 0.000 0.430 30 G N 3.105 111.968 108.800 0.105 0.000 2.469 30 G HA2 0.169 4.129 3.960 0.001 0.000 0.229 30 G HA3 0.169 4.129 3.960 0.001 0.000 0.229 30 G C -2.455 172.476 174.900 0.052 0.000 1.222 30 G CA -0.456 44.685 45.100 0.069 0.000 0.861 30 G HN 0.547 nan 8.290 nan 0.000 0.538 31 P HA 0.204 nan 4.420 nan 0.000 0.276 31 P C -0.327 176.985 177.300 0.020 0.000 1.253 31 P CA -0.012 63.103 63.100 0.025 0.000 0.766 31 P CB 0.957 32.666 31.700 0.016 0.000 0.845 32 L N 3.498 124.736 121.223 0.026 0.000 2.295 32 L HA 0.341 4.681 4.340 0.001 0.000 0.285 32 L C 1.154 178.038 176.870 0.023 0.000 1.035 32 L CA -0.895 53.957 54.840 0.021 0.000 0.806 32 L CB 1.060 43.137 42.059 0.030 0.000 1.214 32 L HN 0.431 nan 8.230 nan 0.000 0.426 33 N N 2.601 121.314 118.700 0.022 0.000 2.412 33 N HA -0.081 4.660 4.740 0.001 0.000 0.258 33 N C 0.684 176.217 175.510 0.038 0.000 1.236 33 N CA 0.244 53.311 53.050 0.028 0.000 0.882 33 N CB 1.181 39.691 38.487 0.039 0.000 1.066 33 N HN 0.613 nan 8.380 nan 0.000 0.465 34 Q N 1.727 121.546 119.800 0.032 0.000 2.291 34 Q HA -0.064 4.277 4.340 0.001 0.000 0.205 34 Q C -0.200 175.828 176.000 0.047 0.000 0.970 34 Q CA 1.166 56.991 55.803 0.036 0.000 0.876 34 Q CB 0.225 28.980 28.738 0.028 0.000 0.935 34 Q HN 0.654 nan 8.270 nan 0.000 0.455 35 D N 0.441 120.871 120.400 0.050 0.000 2.491 35 D HA 0.081 4.721 4.640 0.001 0.000 0.228 35 D C -0.430 175.941 176.300 0.117 0.000 1.183 35 D CA 0.175 54.215 54.000 0.066 0.000 0.827 35 D CB 0.660 41.485 40.800 0.041 0.000 0.989 35 D HN -0.058 nan 8.370 nan 0.000 0.494 36 T N 0.668 115.294 114.554 0.120 0.000 2.812 36 T HA 0.178 4.528 4.350 0.001 0.000 0.282 36 T C -0.196 174.556 174.700 0.087 0.000 0.990 36 T CA -0.647 61.551 62.100 0.163 0.000 0.960 36 T CB 2.583 71.569 68.868 0.197 0.000 0.948 36 T HN -0.009 nan 8.240 nan 0.000 0.438 37 E N 3.361 123.600 120.200 0.065 0.000 2.152 37 E HA 0.426 4.776 4.350 0.001 0.000 0.285 37 E C -0.912 175.663 176.600 -0.041 0.000 1.043 37 E CA -0.541 55.883 56.400 0.039 0.000 0.839 37 E CB 0.549 30.296 29.700 0.079 0.000 1.069 37 E HN 0.294 nan 8.360 nan 0.000 0.399 38 V N 5.064 124.956 119.914 -0.037 0.000 2.483 38 V HA 0.401 4.522 4.120 0.001 0.000 0.295 38 V C -0.285 175.721 176.094 -0.146 0.000 1.035 38 V CA -0.752 61.511 62.300 -0.062 0.000 0.896 38 V CB 1.650 33.476 31.823 0.007 0.000 0.986 38 V HN 0.517 nan 8.190 nan 0.000 0.447 39 V N 4.668 124.449 119.914 -0.221 0.000 2.709 39 V HA 0.549 4.669 4.120 0.001 0.000 0.308 39 V C -0.595 175.376 176.094 -0.205 0.000 1.062 39 V CA -0.733 61.315 62.300 -0.420 0.000 0.901 39 V CB 2.240 33.488 31.823 -0.959 0.000 1.003 39 V HN 0.618 nan 8.190 nan 0.000 0.425 40 V N 3.636 123.408 119.914 -0.236 0.000 2.444 40 V HA 0.852 4.972 4.120 0.001 0.000 0.294 40 V C 0.409 176.223 176.094 -0.467 0.000 1.022 40 V CA 0.059 62.171 62.300 -0.312 0.000 0.850 40 V CB 1.547 33.203 31.823 -0.278 0.000 0.992 40 V HN 1.025 nan 8.190 nan 0.000 0.426 41 G N 6.202 114.697 108.800 -0.508 0.000 2.356 41 G HA2 0.559 4.519 3.960 0.001 0.000 0.312 41 G HA3 0.559 4.519 3.960 0.001 0.000 0.312 41 G C -0.510 174.015 174.900 -0.625 0.000 1.096 41 G CA 0.095 44.944 45.100 -0.418 0.000 0.950 41 G HN 1.363 nan 8.290 nan 0.000 0.428 42 V N 0.919 120.508 119.914 -0.542 0.000 2.919 42 V HA 0.810 4.930 4.120 0.001 0.000 0.316 42 V C -2.702 173.325 176.094 -0.113 0.000 1.077 42 V CA -3.078 58.937 62.300 -0.474 0.000 0.977 42 V CB 2.338 33.770 31.823 -0.653 0.000 1.039 42 V HN 0.412 nan 8.190 nan 0.000 0.441 43 P HA 0.263 nan 4.420 nan 0.000 0.268 43 P C 0.801 178.106 177.300 0.009 0.000 1.205 43 P CA 0.626 63.771 63.100 0.074 0.000 0.771 43 P CB 1.065 32.881 31.700 0.194 0.000 0.858 44 A N 4.174 126.964 122.820 -0.050 0.000 1.940 44 A HA -0.248 4.072 4.320 0.001 0.000 0.221 44 A C 1.936 179.453 177.584 -0.112 0.000 1.190 44 A CA 1.834 53.829 52.037 -0.070 0.000 0.647 44 A CB -1.626 17.331 19.000 -0.072 0.000 0.821 44 A HN 0.619 nan 8.150 nan 0.000 0.457 45 I N -2.313 118.123 120.570 -0.223 0.000 2.530 45 I HA -0.269 3.901 4.170 0.001 0.000 0.257 45 I C 1.509 177.378 176.117 -0.413 0.000 1.179 45 I CA 1.382 62.452 61.300 -0.384 0.000 1.440 45 I CB -0.290 37.337 38.000 -0.620 0.000 1.087 45 I HN 0.508 nan 8.210 nan 0.000 0.440 46 Y N -0.819 119.483 120.300 0.003 0.000 2.481 46 Y HA 0.222 4.773 4.550 0.001 0.000 0.247 46 Y C 1.974 177.861 175.900 -0.022 0.000 1.151 46 Y CA -0.500 57.606 58.100 0.011 0.000 1.238 46 Y CB 0.146 38.642 38.460 0.061 0.000 1.179 46 Y HN -0.014 nan 8.280 nan 0.000 0.524 47 L N 0.551 121.810 121.223 0.060 0.000 1.971 47 L HA -0.308 4.032 4.340 0.001 0.000 0.215 47 L C 2.575 179.457 176.870 0.019 0.000 1.072 47 L CA 2.230 57.075 54.840 0.008 0.000 0.758 47 L CB -0.299 41.751 42.059 -0.016 0.000 0.889 47 L HN 0.336 nan 8.230 nan 0.000 0.433 48 E N 0.043 120.258 120.200 0.025 0.000 2.051 48 E HA -0.282 4.068 4.350 0.001 0.000 0.192 48 E C 2.182 178.807 176.600 0.042 0.000 0.991 48 E CA 1.303 57.719 56.400 0.026 0.000 0.799 48 E CB -0.133 29.579 29.700 0.019 0.000 0.748 48 E HN 0.276 nan 8.360 nan 0.000 0.449 49 L N 0.452 121.718 121.223 0.072 0.000 1.990 49 L HA -0.182 4.158 4.340 0.001 0.000 0.213 49 L C 2.323 179.234 176.870 0.068 0.000 1.072 49 L CA 1.656 56.547 54.840 0.085 0.000 0.755 49 L CB -0.689 41.458 42.059 0.146 0.000 0.889 49 L HN 0.118 nan 8.230 nan 0.000 0.432 50 V N -0.111 119.845 119.914 0.070 0.000 2.343 50 V HA -0.278 3.842 4.120 0.001 0.000 0.247 50 V C 2.778 178.883 176.094 0.018 0.000 1.051 50 V CA 1.945 64.268 62.300 0.037 0.000 1.036 50 V CB -0.784 31.018 31.823 -0.035 0.000 0.654 50 V HN 0.548 nan 8.190 nan 0.000 0.451 51 R N 1.171 121.678 120.500 0.012 0.000 2.152 51 R HA -0.149 4.191 4.340 0.001 0.000 0.232 51 R C 2.230 178.546 176.300 0.026 0.000 1.117 51 R CA 2.183 58.293 56.100 0.016 0.000 0.981 51 R CB -0.881 29.429 30.300 0.016 0.000 0.870 51 R HN 0.709 nan 8.270 nan 0.000 0.451 52 T N -3.787 110.784 114.554 0.029 0.000 3.009 52 T HA -0.024 4.327 4.350 0.001 0.000 0.258 52 T C 2.044 176.761 174.700 0.029 0.000 1.063 52 T CA 0.889 63.005 62.100 0.028 0.000 1.139 52 T CB -0.633 68.252 68.868 0.028 0.000 0.890 52 T HN 0.239 nan 8.240 nan 0.000 0.471 53 C N 1.654 120.974 119.300 0.033 0.000 2.539 53 C HA 0.457 4.917 4.460 0.001 0.000 0.268 53 C C 0.919 175.932 174.990 0.039 0.000 1.395 53 C CA -0.744 58.294 59.018 0.032 0.000 1.757 53 C CB -0.859 26.900 27.740 0.032 0.000 1.851 53 C HN 0.372 nan 8.230 nan 0.000 0.545 54 V N 2.063 122.002 119.914 0.042 0.000 2.472 54 V HA 0.301 4.421 4.120 0.001 0.000 0.290 54 V C -2.178 173.944 176.094 0.048 0.000 1.037 54 V CA -1.490 60.840 62.300 0.050 0.000 0.908 54 V CB 1.181 33.034 31.823 0.049 0.000 0.985 54 V HN 0.096 nan 8.190 nan 0.000 0.454 55 P HA 0.014 nan 4.420 nan 0.000 0.264 55 P C 0.611 177.943 177.300 0.053 0.000 1.179 55 P CA 0.241 63.371 63.100 0.050 0.000 0.763 55 P CB 0.589 32.321 31.700 0.054 0.000 0.806 56 A N 2.662 125.512 122.820 0.049 0.000 2.076 56 A HA -0.182 4.139 4.320 0.001 0.000 0.220 56 A C 2.064 179.688 177.584 0.067 0.000 1.160 56 A CA 2.023 54.092 52.037 0.054 0.000 0.653 56 A CB -1.379 17.648 19.000 0.045 0.000 0.801 56 A HN 0.616 nan 8.150 nan 0.000 0.455 57 S N -0.579 115.159 115.700 0.064 0.000 2.428 57 S HA 0.113 4.584 4.470 0.001 0.000 0.230 57 S C 0.716 175.365 174.600 0.082 0.000 1.014 57 S CA 0.271 58.514 58.200 0.072 0.000 0.957 57 S CB -0.466 62.771 63.200 0.061 0.000 0.784 57 S HN 0.431 nan 8.310 nan 0.000 0.499 58 I N 2.527 123.141 120.570 0.073 0.000 2.342 58 I HA 0.415 4.585 4.170 0.001 0.000 0.291 58 I C 1.052 177.206 176.117 0.062 0.000 1.010 58 I CA -0.650 60.686 61.300 0.060 0.000 1.308 58 I CB 1.014 39.052 38.000 0.062 0.000 1.400 58 I HN 0.231 nan 8.210 nan 0.000 0.488 59 G N 5.403 114.220 108.800 0.028 0.000 2.527 59 G HA2 0.432 4.392 3.960 0.001 0.000 0.248 59 G HA3 0.432 4.392 3.960 0.001 0.000 0.248 59 G C -0.562 174.314 174.900 -0.041 0.000 1.231 59 G CA -0.223 44.915 45.100 0.064 0.000 0.838 59 G HN 0.387 nan 8.290 nan 0.000 0.570 60 V N 0.977 120.937 119.914 0.078 0.000 2.483 60 V HA 0.683 4.804 4.120 0.001 0.000 0.297 60 V C 0.309 176.431 176.094 0.046 0.000 1.027 60 V CA -0.641 61.647 62.300 -0.020 0.000 0.855 60 V CB 1.144 32.960 31.823 -0.012 0.000 0.995 60 V HN 1.132 nan 8.190 nan 0.000 0.424 61 A N 3.807 126.594 122.820 -0.055 0.000 2.355 61 A HA 0.970 5.290 4.320 0.001 0.000 0.324 61 A C 0.109 177.663 177.584 -0.050 0.000 1.117 61 A CA -0.260 51.792 52.037 0.026 0.000 0.785 61 A CB 1.546 20.567 19.000 0.034 0.000 1.254 61 A HN 1.265 nan 8.150 nan 0.000 0.453 62 A N 0.519 123.337 122.820 -0.003 0.000 2.304 62 A HA 0.504 4.825 4.320 0.001 0.000 0.271 62 A C 0.517 178.081 177.584 -0.033 0.000 1.091 62 A CA -0.281 51.738 52.037 -0.031 0.000 0.812 62 A CB 0.265 19.259 19.000 -0.011 0.000 1.056 62 A HN 0.872 nan 8.150 nan 0.000 0.489 63 Q N -0.385 119.384 119.800 -0.051 0.000 2.360 63 Q HA 0.131 4.471 4.340 0.001 0.000 0.202 63 Q C -0.413 175.569 176.000 -0.030 0.000 0.915 63 Q CA 0.216 55.987 55.803 -0.053 0.000 0.943 63 Q CB 0.172 28.862 28.738 -0.080 0.000 1.064 63 Q HN 0.732 nan 8.270 nan 0.000 0.511 64 N N -0.936 117.754 118.700 -0.018 0.000 4.046 64 N HA 0.201 4.941 4.740 0.001 0.000 0.217 64 N C -1.978 173.536 175.510 0.007 0.000 1.317 64 N CA -0.487 52.561 53.050 -0.004 0.000 0.871 64 N CB 0.912 39.381 38.487 -0.031 0.000 1.461 64 N HN 0.122 nan 8.380 nan 0.000 0.489 65 C N -0.859 118.460 119.300 0.032 0.000 3.295 65 C HA 0.733 5.193 4.460 0.001 0.000 0.341 65 C C -1.266 173.796 174.990 0.121 0.000 1.418 65 C CA -0.970 58.084 59.018 0.060 0.000 1.240 65 C CB 0.161 27.927 27.740 0.043 0.000 1.562 65 C HN 0.716 nan 8.230 nan 0.000 0.457 66 Y N 1.589 121.866 120.300 -0.040 0.000 2.593 66 Y HA 0.601 5.151 4.550 0.001 0.000 0.330 66 Y C 1.599 177.467 175.900 -0.053 0.000 1.223 66 Y CA -0.521 57.516 58.100 -0.105 0.000 1.350 66 Y CB 1.191 39.529 38.460 -0.203 0.000 1.499 66 Y HN 0.854 nan 8.280 nan 0.000 0.554 67 K N 0.420 120.297 120.400 -0.873 0.000 2.374 67 K HA 0.345 4.665 4.320 0.001 0.000 0.196 67 K C -0.726 175.376 176.600 -0.830 0.000 1.023 67 K CA 0.413 56.314 56.287 -0.643 0.000 1.103 67 K CB -0.214 31.851 32.500 -0.726 0.000 0.848 67 K HN 0.247 nan 8.250 nan 0.000 0.528 68 V N -3.501 116.057 119.914 -0.594 0.000 3.102 68 V HA 0.378 4.498 4.120 0.001 0.000 0.312 68 V C -2.417 173.648 176.094 -0.048 0.000 1.135 68 V CA -2.316 59.677 62.300 -0.512 0.000 1.022 68 V CB 1.958 33.692 31.823 -0.149 0.000 1.056 68 V HN -0.249 nan 8.190 nan 0.000 0.436 69 P HA 0.016 nan 4.420 nan 0.000 0.217 69 P C -0.196 177.197 177.300 0.155 0.000 1.150 69 P CA 1.455 64.674 63.100 0.198 0.000 0.832 69 P CB 0.051 31.842 31.700 0.152 0.000 0.787 70 K N -3.328 117.164 120.400 0.154 0.000 2.579 70 K HA 0.701 5.022 4.320 0.001 0.000 0.284 70 K C -0.795 175.938 176.600 0.222 0.000 0.990 70 K CA -0.975 55.409 56.287 0.162 0.000 0.880 70 K CB 1.505 34.062 32.500 0.095 0.000 1.488 70 K HN 0.057 nan 8.250 nan 0.000 0.425 71 G N -0.496 108.420 108.800 0.195 0.000 2.324 71 G HA2 0.404 4.364 3.960 0.001 0.000 0.293 71 G HA3 0.404 4.364 3.960 0.001 0.000 0.293 71 G C -1.585 173.205 174.900 -0.183 0.000 1.297 71 G CA -0.506 44.641 45.100 0.078 0.000 0.853 71 G HN 0.777 nan 8.290 nan 0.000 0.535 72 A N 0.015 122.484 122.820 -0.585 0.000 3.026 72 A HA 0.632 4.952 4.320 0.001 0.000 0.272 72 A C -0.701 176.337 177.584 -0.910 0.000 1.782 72 A CA 0.055 51.743 52.037 -0.580 0.000 1.451 72 A CB -1.213 17.509 19.000 -0.465 0.000 1.081 72 A HN 0.861 nan 8.150 nan 0.000 0.611 73 F N 0.461 120.349 119.950 -0.103 0.000 2.710 73 F HA 0.201 4.729 4.527 0.001 0.000 0.345 73 F C 0.606 176.303 175.800 -0.171 0.000 1.362 73 F CA -0.677 57.202 58.000 -0.201 0.000 1.175 73 F CB 0.572 39.346 39.000 -0.377 0.000 1.561 73 F HN 0.156 nan 8.300 nan 0.000 0.593 74 T N 1.045 115.582 114.554 -0.029 0.000 2.866 74 T HA 0.338 4.688 4.350 0.001 0.000 0.293 74 T C 1.212 175.891 174.700 -0.036 0.000 1.005 74 T CA 1.442 63.522 62.100 -0.033 0.000 1.162 74 T CB 0.488 69.331 68.868 -0.042 0.000 0.968 74 T HN 1.003 nan 8.240 nan 0.000 0.530 75 G N 2.506 111.283 108.800 -0.038 0.000 2.176 75 G HA2 -0.183 3.778 3.960 0.001 0.000 0.253 75 G HA3 -0.183 3.778 3.960 0.001 0.000 0.253 75 G C -0.041 174.818 174.900 -0.069 0.000 0.979 75 G CA -0.244 44.824 45.100 -0.054 0.000 0.641 75 G HN 0.635 nan 8.290 nan 0.000 0.530 76 E N 0.024 120.187 120.200 -0.062 0.000 2.232 76 E HA 0.760 5.111 4.350 0.001 0.000 0.264 76 E C 0.641 177.236 176.600 -0.008 0.000 0.973 76 E CA -0.421 55.937 56.400 -0.070 0.000 0.849 76 E CB 2.041 31.629 29.700 -0.187 0.000 1.198 76 E HN 0.776 nan 8.360 nan 0.000 0.407 77 I N -2.429 118.152 120.570 0.017 0.000 2.934 77 I HA 0.622 4.792 4.170 0.001 0.000 0.306 77 I C -0.190 175.975 176.117 0.081 0.000 1.110 77 I CA -0.899 60.423 61.300 0.038 0.000 1.019 77 I CB 2.244 40.249 38.000 0.008 0.000 1.227 77 I HN 0.409 nan 8.210 nan 0.000 0.434 78 S N 1.643 117.394 115.700 0.085 0.000 2.689 78 S HA 0.644 5.114 4.470 0.001 0.000 0.306 78 S C -2.339 172.291 174.600 0.051 0.000 1.104 78 S CA -1.487 56.782 58.200 0.115 0.000 0.973 78 S CB 1.797 65.097 63.200 0.167 0.000 1.121 78 S HN 0.525 nan 8.310 nan 0.000 0.523 79 P HA -0.053 nan 4.420 nan 0.000 0.216 79 P C 1.560 178.823 177.300 -0.062 0.000 1.150 79 P CA 2.033 65.083 63.100 -0.084 0.000 0.837 79 P CB -0.209 31.334 31.700 -0.261 0.000 0.786 80 A N -1.110 121.692 122.820 -0.030 0.000 1.908 80 A HA -0.220 4.101 4.320 0.001 0.000 0.218 80 A C 2.169 179.751 177.584 -0.003 0.000 1.181 80 A CA 1.940 53.969 52.037 -0.013 0.000 0.627 80 A CB -1.403 17.611 19.000 0.023 0.000 0.818 80 A HN 0.124 nan 8.150 nan 0.000 0.445 81 M N -0.827 118.779 119.600 0.011 0.000 2.132 81 M HA -0.054 4.427 4.480 0.001 0.000 0.263 81 M C 2.085 178.383 176.300 -0.003 0.000 1.065 81 M CA 1.435 56.739 55.300 0.007 0.000 1.122 81 M CB -0.503 32.106 32.600 0.015 0.000 1.365 81 M HN 0.383 nan 8.290 nan 0.000 0.411 82 I N 0.199 120.765 120.570 -0.008 0.000 2.208 82 I HA -0.316 3.854 4.170 0.001 0.000 0.245 82 I C 2.342 178.450 176.117 -0.015 0.000 1.097 82 I CA 1.393 62.686 61.300 -0.012 0.000 1.363 82 I CB -0.479 37.513 38.000 -0.015 0.000 1.051 82 I HN 0.270 nan 8.210 nan 0.000 0.413 83 K N 0.184 120.569 120.400 -0.026 0.000 2.155 83 K HA -0.190 4.131 4.320 0.001 0.000 0.203 83 K C 1.624 178.214 176.600 -0.016 0.000 1.052 83 K CA 1.451 57.721 56.287 -0.028 0.000 0.948 83 K CB -0.287 32.186 32.500 -0.045 0.000 0.728 83 K HN 0.255 nan 8.250 nan 0.000 0.448 84 D N 0.890 121.283 120.400 -0.012 0.000 2.178 84 D HA -0.129 4.511 4.640 0.001 0.000 0.201 84 D C 1.516 177.815 176.300 -0.003 0.000 0.980 84 D CA 0.953 54.950 54.000 -0.006 0.000 0.842 84 D CB 0.290 41.089 40.800 -0.002 0.000 0.948 84 D HN 0.079 nan 8.370 nan 0.000 0.472 85 V N -3.970 115.942 119.914 -0.002 0.000 3.647 85 V HA 0.542 4.663 4.120 0.001 0.000 0.279 85 V C 1.600 177.698 176.094 0.005 0.000 1.314 85 V CA 0.497 62.799 62.300 0.002 0.000 1.125 85 V CB -0.032 31.792 31.823 0.001 0.000 0.907 85 V HN 0.274 nan 8.190 nan 0.000 0.434 86 G N 0.029 108.831 108.800 0.003 0.000 2.232 86 G HA2 -0.107 3.853 3.960 0.001 0.000 0.226 86 G HA3 -0.107 3.853 3.960 0.001 0.000 0.226 86 G C 0.557 175.467 174.900 0.016 0.000 0.996 86 G CA 0.060 45.165 45.100 0.009 0.000 0.626 86 G HN 1.594 nan 8.290 nan 0.000 0.509 87 A N 1.019 123.849 122.820 0.016 0.000 2.531 87 A HA 0.472 4.792 4.320 0.001 0.000 0.236 87 A C 1.201 178.806 177.584 0.035 0.000 1.062 87 A CA 1.319 53.376 52.037 0.034 0.000 0.760 87 A CB 0.205 19.218 19.000 0.022 0.000 0.995 87 A HN 0.851 nan 8.150 nan 0.000 0.501 88 D N -0.420 120.032 120.400 0.087 0.000 2.500 88 D HA 0.121 4.762 4.640 0.001 0.000 0.217 88 D C -0.426 175.831 176.300 -0.072 0.000 1.159 88 D CA -0.020 53.983 54.000 0.006 0.000 0.828 88 D CB 0.009 40.816 40.800 0.011 0.000 1.039 88 D HN 0.530 nan 8.370 nan 0.000 0.512 89 W N 0.146 121.420 121.300 -0.044 0.000 2.975 89 W HA 0.651 5.311 4.660 0.001 0.000 0.342 89 W C -1.001 175.487 176.519 -0.050 0.000 1.168 89 W CA -1.042 56.278 57.345 -0.042 0.000 1.141 89 W CB 2.058 31.496 29.460 -0.036 0.000 1.445 89 W HN -0.247 nan 8.180 nan 0.000 0.560 90 V N 3.315 123.382 119.914 0.254 0.000 2.817 90 V HA 0.503 4.623 4.120 0.001 0.000 0.303 90 V C -1.176 175.002 176.094 0.140 0.000 1.151 90 V CA -0.910 61.466 62.300 0.127 0.000 0.929 90 V CB 1.499 33.350 31.823 0.046 0.000 1.030 90 V HN 0.467 nan 8.190 nan 0.000 0.427 91 I N 7.156 127.781 120.570 0.092 0.000 2.342 91 I HA 0.473 4.643 4.170 0.001 0.000 0.291 91 I C -0.558 175.609 176.117 0.083 0.000 1.010 91 I CA -0.281 61.075 61.300 0.094 0.000 1.308 91 I CB 1.209 39.246 38.000 0.063 0.000 1.400 91 I HN 0.404 nan 8.210 nan 0.000 0.488 92 L N 4.802 126.081 121.223 0.094 0.000 2.388 92 L HA 0.566 4.906 4.340 0.001 0.000 0.264 92 L C 0.806 177.730 176.870 0.090 0.000 0.998 92 L CA -0.608 54.279 54.840 0.078 0.000 0.817 92 L CB 1.940 44.029 42.059 0.049 0.000 1.338 92 L HN 0.846 nan 8.230 nan 0.000 0.414 93 G N 0.001 108.854 108.800 0.089 0.000 2.162 93 G HA2 -0.267 3.693 3.960 0.001 0.000 0.260 93 G HA3 -0.267 3.693 3.960 0.001 0.000 0.260 93 G C 0.379 175.331 174.900 0.086 0.000 0.976 93 G CA 0.187 45.334 45.100 0.079 0.000 0.655 93 G HN 0.806 nan 8.290 nan 0.000 0.533 94 H N 1.470 120.564 119.070 0.039 0.000 3.092 94 H HA 0.178 4.734 4.556 0.001 0.000 0.332 94 H C 2.127 177.477 175.328 0.038 0.000 1.029 94 H CA 1.342 57.408 56.048 0.031 0.000 1.376 94 H CB 0.861 30.642 29.762 0.032 0.000 1.329 94 H HN 0.440 nan 8.280 nan 0.000 0.598 95 S N 2.901 118.373 115.700 -0.379 0.000 2.419 95 S HA -0.187 4.284 4.470 0.001 0.000 0.235 95 S C 1.610 176.257 174.600 0.078 0.000 1.019 95 S CA 1.549 59.664 58.200 -0.141 0.000 0.982 95 S CB -0.086 62.970 63.200 -0.240 0.000 0.789 95 S HN 0.757 nan 8.310 nan 0.000 0.490 96 E N 0.809 121.215 120.200 0.343 0.000 2.150 96 E HA 0.022 4.372 4.350 0.001 0.000 0.193 96 E C 2.534 179.330 176.600 0.327 0.000 0.985 96 E CA 0.784 57.366 56.400 0.303 0.000 0.814 96 E CB -0.003 29.900 29.700 0.338 0.000 0.752 96 E HN 0.498 nan 8.360 nan 0.000 0.466 97 R N 0.127 120.844 120.500 0.361 0.000 2.119 97 R HA 0.062 4.402 4.340 0.001 0.000 0.222 97 R C 2.212 178.659 176.300 0.245 0.000 1.088 97 R CA 0.593 56.916 56.100 0.371 0.000 0.984 97 R CB -0.051 30.387 30.300 0.231 0.000 0.884 97 R HN 0.087 nan 8.270 nan 0.000 0.447 98 R N 0.599 121.191 120.500 0.153 0.000 2.073 98 R HA -0.091 4.249 4.340 0.001 0.000 0.229 98 R C 2.212 178.550 176.300 0.063 0.000 1.120 98 R CA 1.381 57.535 56.100 0.091 0.000 0.967 98 R CB 0.021 30.351 30.300 0.050 0.000 0.862 98 R HN 0.319 nan 8.270 nan 0.000 0.436 99 Q N -0.247 119.578 119.800 0.043 0.000 2.200 99 Q HA 0.098 4.439 4.340 0.001 0.000 0.197 99 Q C 2.130 178.086 176.000 -0.074 0.000 0.953 99 Q CA 0.711 56.510 55.803 -0.007 0.000 0.851 99 Q CB 0.291 29.021 28.738 -0.013 0.000 0.938 99 Q HN 0.276 nan 8.270 nan 0.000 0.488 100 I N -0.273 120.210 120.570 -0.145 0.000 2.333 100 I HA -0.136 4.034 4.170 0.001 0.000 0.246 100 I C 0.987 176.734 176.117 -0.617 0.000 1.106 100 I CA 1.125 62.166 61.300 -0.431 0.000 1.411 100 I CB 0.137 37.746 38.000 -0.652 0.000 1.082 100 I HN 0.102 nan 8.210 nan 0.000 0.420 101 F N 0.745 120.713 119.950 0.030 0.000 2.641 101 F HA 0.353 4.880 4.527 0.001 0.000 0.302 101 F C 1.640 177.458 175.800 0.030 0.000 1.098 101 F CA -0.072 57.945 58.000 0.028 0.000 1.318 101 F CB -0.313 38.705 39.000 0.030 0.000 1.035 101 F HN 0.092 nan 8.300 nan 0.000 0.551 102 G N 1.249 110.109 108.800 0.099 0.000 2.341 102 G HA2 -0.327 3.633 3.960 0.001 0.000 0.292 102 G HA3 -0.327 3.633 3.960 0.001 0.000 0.292 102 G C 0.057 175.014 174.900 0.095 0.000 1.021 102 G CA 0.011 45.158 45.100 0.079 0.000 0.905 102 G HN 0.454 nan 8.290 nan 0.000 0.508 103 E N 0.695 120.965 120.200 0.117 0.000 2.316 103 E HA 0.390 4.740 4.350 0.001 0.000 0.275 103 E C 1.046 177.687 176.600 0.067 0.000 1.029 103 E CA 0.307 56.765 56.400 0.097 0.000 0.871 103 E CB 0.740 30.504 29.700 0.106 0.000 1.022 103 E HN 0.530 nan 8.360 nan 0.000 0.418 104 S N 2.441 118.173 115.700 0.053 0.000 2.645 104 S HA 0.087 4.557 4.470 0.001 0.000 0.266 104 S C 0.613 175.232 174.600 0.033 0.000 1.258 104 S CA -0.808 57.416 58.200 0.039 0.000 0.990 104 S CB 1.095 64.316 63.200 0.034 0.000 0.967 104 S HN 0.390 nan 8.310 nan 0.000 0.556 105 D N 1.155 121.572 120.400 0.029 0.000 2.104 105 D HA -0.109 4.532 4.640 0.001 0.000 0.194 105 D C 1.780 178.094 176.300 0.023 0.000 0.994 105 D CA 1.714 55.731 54.000 0.028 0.000 0.830 105 D CB -0.463 40.354 40.800 0.029 0.000 0.959 105 D HN 0.684 nan 8.370 nan 0.000 0.452 106 E N 0.550 120.761 120.200 0.019 0.000 2.038 106 E HA -0.141 4.210 4.350 0.001 0.000 0.195 106 E C 2.016 178.608 176.600 -0.013 0.000 1.000 106 E CA 0.275 56.679 56.400 0.007 0.000 0.803 106 E CB -0.558 29.148 29.700 0.009 0.000 0.750 106 E HN 0.167 nan 8.360 nan 0.000 0.448 107 L N 0.548 121.764 121.223 -0.011 0.000 2.012 107 L HA -0.162 4.178 4.340 0.001 0.000 0.210 107 L C 1.883 178.727 176.870 -0.043 0.000 1.073 107 L CA 1.606 56.424 54.840 -0.037 0.000 0.748 107 L CB -0.481 41.577 42.059 -0.002 0.000 0.891 107 L HN 0.128 nan 8.230 nan 0.000 0.431 108 I N 0.150 120.715 120.570 -0.007 0.000 2.208 108 I HA -0.279 3.892 4.170 0.001 0.000 0.245 108 I C 2.697 178.804 176.117 -0.016 0.000 1.097 108 I CA 1.498 62.798 61.300 0.001 0.000 1.363 108 I CB -1.991 36.025 38.000 0.026 0.000 1.051 108 I HN 0.392 nan 8.210 nan 0.000 0.413 109 A N 0.681 123.492 122.820 -0.014 0.000 1.877 109 A HA -0.213 4.108 4.320 0.001 0.000 0.216 109 A C 2.247 179.798 177.584 -0.055 0.000 1.186 109 A CA 1.646 53.669 52.037 -0.023 0.000 0.620 109 A CB -0.671 18.328 19.000 -0.002 0.000 0.822 109 A HN 0.500 nan 8.150 nan 0.000 0.443 110 E N -0.182 119.976 120.200 -0.070 0.000 2.110 110 E HA -0.198 4.152 4.350 0.001 0.000 0.193 110 E C 2.066 178.601 176.600 -0.107 0.000 0.988 110 E CA 1.345 57.683 56.400 -0.103 0.000 0.804 110 E CB -0.167 29.445 29.700 -0.147 0.000 0.745 110 E HN 0.593 nan 8.360 nan 0.000 0.458 111 K N 0.495 120.830 120.400 -0.108 0.000 2.057 111 K HA -0.096 4.224 4.320 0.001 0.000 0.206 111 K C 2.233 178.807 176.600 -0.044 0.000 1.050 111 K CA 1.000 57.238 56.287 -0.081 0.000 0.935 111 K CB -0.057 32.404 32.500 -0.066 0.000 0.715 111 K HN -0.034 nan 8.250 nan 0.000 0.439 112 V N 1.299 121.179 119.914 -0.056 0.000 2.261 112 V HA -0.343 3.777 4.120 0.001 0.000 0.246 112 V C 2.531 178.559 176.094 -0.110 0.000 1.047 112 V CA 1.769 64.021 62.300 -0.079 0.000 1.015 112 V CB -0.489 31.280 31.823 -0.090 0.000 0.642 112 V HN 0.552 nan 8.190 nan 0.000 0.446 113 C N -0.117 119.121 119.300 -0.105 0.000 2.393 113 C HA -0.294 4.166 4.460 0.001 0.000 0.276 113 C C 2.791 177.748 174.990 -0.054 0.000 1.215 113 C CA 1.918 60.874 59.018 -0.104 0.000 1.743 113 C CB -1.388 26.303 27.740 -0.082 0.000 2.044 113 C HN 0.762 nan 8.230 nan 0.000 0.464 114 H N -0.044 118.948 119.070 -0.130 0.000 2.353 114 H HA -0.076 4.480 4.556 0.001 0.000 0.300 114 H C 2.331 177.596 175.328 -0.105 0.000 1.090 114 H CA 1.607 57.585 56.048 -0.117 0.000 1.327 114 H CB -0.133 29.549 29.762 -0.134 0.000 1.383 114 H HN 0.576 nan 8.280 nan 0.000 0.508 115 A N 1.260 123.970 122.820 -0.184 0.000 1.877 115 A HA -0.131 4.189 4.320 0.001 0.000 0.216 115 A C 2.688 180.138 177.584 -0.224 0.000 1.186 115 A CA 1.302 53.202 52.037 -0.228 0.000 0.620 115 A CB -0.861 18.063 19.000 -0.127 0.000 0.822 115 A HN 0.406 nan 8.150 nan 0.000 0.443 116 L N -0.619 120.491 121.223 -0.188 0.000 2.017 116 L HA -0.209 4.131 4.340 0.001 0.000 0.208 116 L C 2.581 179.346 176.870 -0.174 0.000 1.073 116 L CA 1.737 56.465 54.840 -0.188 0.000 0.745 116 L CB -0.680 41.261 42.059 -0.196 0.000 0.894 116 L HN 0.462 nan 8.230 nan 0.000 0.432 117 E N -0.431 119.675 120.200 -0.157 0.000 2.265 117 E HA -0.150 4.200 4.350 0.001 0.000 0.196 117 E C 2.027 178.538 176.600 -0.148 0.000 0.996 117 E CA 1.164 57.490 56.400 -0.124 0.000 0.832 117 E CB -0.051 29.607 29.700 -0.070 0.000 0.756 117 E HN 0.369 nan 8.360 nan 0.000 0.491 118 S N -0.772 114.787 115.700 -0.235 0.000 2.593 118 S HA 0.129 4.600 4.470 0.001 0.000 0.217 118 S C 1.246 175.740 174.600 -0.176 0.000 0.966 118 S CA 0.539 58.594 58.200 -0.243 0.000 0.914 118 S CB 0.775 63.726 63.200 -0.415 0.000 0.776 118 S HN 0.512 nan 8.310 nan 0.000 0.523 119 G N 0.990 109.689 108.800 -0.168 0.000 2.148 119 G HA2 -0.179 3.782 3.960 0.001 0.000 0.203 119 G HA3 -0.179 3.782 3.960 0.001 0.000 0.203 119 G C -0.125 174.667 174.900 -0.181 0.000 0.993 119 G CA -0.445 44.564 45.100 -0.152 0.000 0.661 119 G HN 0.410 nan 8.290 nan 0.000 0.518 120 L N 0.281 121.381 121.223 -0.204 0.000 2.343 120 L HA 0.545 4.885 4.340 0.001 0.000 0.275 120 L C 0.691 177.369 176.870 -0.320 0.000 1.056 120 L CA -0.868 53.832 54.840 -0.234 0.000 0.804 120 L CB 1.331 43.286 42.059 -0.173 0.000 1.203 120 L HN -0.009 nan 8.230 nan 0.000 0.440 121 K N 1.504 121.588 120.400 -0.526 0.000 2.172 121 K HA 0.545 4.865 4.320 0.001 0.000 0.276 121 K C -1.031 175.309 176.600 -0.433 0.000 1.013 121 K CA -0.519 55.294 56.287 -0.790 0.000 0.913 121 K CB 1.919 33.287 32.500 -1.887 0.000 1.055 121 K HN 0.228 nan 8.250 nan 0.000 0.461 122 V N 4.168 123.968 119.914 -0.190 0.000 2.769 122 V HA 0.422 4.543 4.120 0.001 0.000 0.312 122 V C -0.310 175.933 176.094 0.249 0.000 1.061 122 V CA -0.858 61.484 62.300 0.070 0.000 0.931 122 V CB 1.861 33.680 31.823 -0.007 0.000 1.010 122 V HN 0.648 nan 8.190 nan 0.000 0.433 123 I N 3.581 124.317 120.570 0.277 0.000 2.405 123 I HA 0.563 4.733 4.170 0.001 0.000 0.280 123 I C 0.276 176.487 176.117 0.157 0.000 1.027 123 I CA -0.378 61.066 61.300 0.240 0.000 1.161 123 I CB 1.406 39.529 38.000 0.204 0.000 1.300 123 I HN 0.703 nan 8.210 nan 0.000 0.463 124 A N 6.008 128.914 122.820 0.144 0.000 2.274 124 A HA 0.591 4.912 4.320 0.001 0.000 0.309 124 A C -0.322 177.326 177.584 0.106 0.000 1.226 124 A CA -0.326 51.781 52.037 0.115 0.000 0.853 124 A CB 0.416 19.487 19.000 0.118 0.000 1.146 124 A HN 0.750 nan 8.150 nan 0.000 0.518 125 C N 2.697 122.042 119.300 0.075 0.000 2.366 125 C HA 0.820 5.280 4.460 0.001 0.000 0.345 125 C C 0.344 175.348 174.990 0.023 0.000 1.209 125 C CA -0.415 58.621 59.018 0.030 0.000 2.050 125 C CB -0.284 27.436 27.740 -0.034 0.000 2.359 125 C HN 0.803 nan 8.230 nan 0.000 0.527 126 I N -0.249 120.333 120.570 0.021 0.000 3.195 126 I HA 1.012 5.183 4.170 0.001 0.000 0.313 126 I C -0.309 175.829 176.117 0.035 0.000 1.237 126 I CA -0.571 60.756 61.300 0.045 0.000 0.963 126 I CB 2.227 40.281 38.000 0.091 0.000 1.278 126 I HN 0.892 nan 8.210 nan 0.000 0.460 127 G N 1.924 110.765 108.800 0.068 0.000 2.368 127 G HA2 0.349 4.309 3.960 0.001 0.000 0.301 127 G HA3 0.349 4.309 3.960 0.001 0.000 0.301 127 G C -1.984 172.972 174.900 0.093 0.000 1.640 127 G CA -0.650 44.488 45.100 0.063 0.000 0.941 127 G HN 1.008 nan 8.290 nan 0.000 0.695 128 E N 0.368 120.686 120.200 0.196 0.000 2.222 128 E HA 0.701 5.051 4.350 0.001 0.000 0.272 128 E C 0.446 177.165 176.600 0.199 0.000 0.982 128 E CA -0.165 56.324 56.400 0.149 0.000 0.842 128 E CB 1.605 31.371 29.700 0.111 0.000 1.144 128 E HN 0.771 nan 8.360 nan 0.000 0.397 129 T N -0.247 114.383 114.554 0.127 0.000 2.770 129 T HA 0.142 4.492 4.350 0.001 0.000 0.281 129 T C 1.261 176.074 174.700 0.189 0.000 0.981 129 T CA -0.607 61.576 62.100 0.139 0.000 0.955 129 T CB 0.633 69.543 68.868 0.070 0.000 1.060 129 T HN 0.417 nan 8.240 nan 0.000 0.531 130 L N 0.632 121.973 121.223 0.197 0.000 2.017 130 L HA 0.012 4.353 4.340 0.001 0.000 0.208 130 L C 2.614 179.530 176.870 0.078 0.000 1.073 130 L CA 1.771 56.725 54.840 0.191 0.000 0.745 130 L CB -1.177 40.984 42.059 0.171 0.000 0.894 130 L HN 0.812 nan 8.230 nan 0.000 0.432 131 E N -0.466 119.767 120.200 0.055 0.000 2.110 131 E HA -0.239 4.112 4.350 0.001 0.000 0.193 131 E C 1.955 178.557 176.600 0.003 0.000 0.988 131 E CA 1.511 57.925 56.400 0.023 0.000 0.804 131 E CB -0.128 29.584 29.700 0.019 0.000 0.745 131 E HN 0.680 nan 8.360 nan 0.000 0.458 132 E N 0.653 120.858 120.200 0.009 0.000 2.072 132 E HA -0.143 4.207 4.350 0.001 0.000 0.190 132 E C 2.200 178.768 176.600 -0.054 0.000 0.982 132 E CA 0.470 56.861 56.400 -0.015 0.000 0.803 132 E CB -0.051 29.648 29.700 -0.001 0.000 0.755 132 E HN 0.088 nan 8.360 nan 0.000 0.453 133 R N 1.298 121.755 120.500 -0.073 0.000 2.066 133 R HA -0.141 4.200 4.340 0.001 0.000 0.232 133 R C 1.898 178.104 176.300 -0.156 0.000 1.131 133 R CA 1.405 57.396 56.100 -0.182 0.000 0.955 133 R CB 0.056 30.137 30.300 -0.366 0.000 0.851 133 R HN 0.145 nan 8.270 nan 0.000 0.432 134 E N -0.269 119.872 120.200 -0.099 0.000 2.204 134 E HA -0.137 4.214 4.350 0.001 0.000 0.195 134 E C 1.379 177.944 176.600 -0.058 0.000 0.990 134 E CA 0.943 57.299 56.400 -0.072 0.000 0.821 134 E CB 0.035 29.716 29.700 -0.032 0.000 0.750 134 E HN 0.397 nan 8.360 nan 0.000 0.477 135 A N 0.531 123.320 122.820 -0.052 0.000 2.259 135 A HA 0.272 4.592 4.320 0.001 0.000 0.208 135 A C 1.545 179.095 177.584 -0.055 0.000 1.201 135 A CA 0.581 52.593 52.037 -0.042 0.000 0.824 135 A CB -0.413 18.569 19.000 -0.030 0.000 0.838 135 A HN 0.276 nan 8.150 nan 0.000 0.485 136 G N 0.001 108.753 108.800 -0.080 0.000 2.249 136 G HA2 -0.285 3.675 3.960 0.001 0.000 0.273 136 G HA3 -0.285 3.675 3.960 0.001 0.000 0.273 136 G C 0.470 175.312 174.900 -0.096 0.000 1.036 136 G CA 0.773 45.817 45.100 -0.093 0.000 0.824 136 G HN 0.575 nan 8.290 nan 0.000 0.504 137 K N -0.474 119.866 120.400 -0.100 0.000 2.440 137 K HA 0.183 4.504 4.320 0.001 0.000 0.206 137 K C 2.081 178.595 176.600 -0.144 0.000 1.025 137 K CA 0.413 56.638 56.287 -0.103 0.000 1.135 137 K CB 0.252 32.712 32.500 -0.067 0.000 0.856 137 K HN 0.283 nan 8.250 nan 0.000 0.502 138 T N 1.930 116.380 114.554 -0.174 0.000 2.607 138 T HA -0.202 4.149 4.350 0.001 0.000 0.267 138 T C 1.518 176.021 174.700 -0.329 0.000 1.049 138 T CA 1.570 63.552 62.100 -0.197 0.000 1.162 138 T CB -0.054 68.686 68.868 -0.213 0.000 0.863 138 T HN 0.382 nan 8.240 nan 0.000 0.424 139 E N 0.670 120.592 120.200 -0.463 0.000 2.077 139 E HA -0.171 4.179 4.350 0.001 0.000 0.193 139 E C 2.357 178.418 176.600 -0.900 0.000 0.989 139 E CA 0.979 56.790 56.400 -0.981 0.000 0.800 139 E CB -0.194 29.005 29.700 -0.835 0.000 0.746 139 E HN 0.604 nan 8.360 nan 0.000 0.452 140 E N 0.958 120.927 120.200 -0.386 0.000 2.070 140 E HA -0.210 4.140 4.350 0.001 0.000 0.197 140 E C 2.175 178.682 176.600 -0.155 0.000 1.004 140 E CA 1.400 57.698 56.400 -0.170 0.000 0.805 140 E CB 0.121 29.773 29.700 -0.080 0.000 0.744 140 E HN 0.045 nan 8.360 nan 0.000 0.451 141 V N 0.952 120.767 119.914 -0.166 0.000 2.270 141 V HA -0.236 3.884 4.120 0.001 0.000 0.245 141 V C 2.603 178.630 176.094 -0.112 0.000 1.043 141 V CA 1.708 63.948 62.300 -0.100 0.000 1.014 141 V CB -0.287 31.502 31.823 -0.056 0.000 0.645 141 V HN 0.465 nan 8.190 nan 0.000 0.447 142 V N -2.881 116.924 119.914 -0.182 0.000 2.515 142 V HA -0.167 3.954 4.120 0.001 0.000 0.250 142 V C 2.313 178.324 176.094 -0.138 0.000 1.058 142 V CA 1.709 63.932 62.300 -0.128 0.000 1.064 142 V CB -1.103 30.645 31.823 -0.125 0.000 0.675 142 V HN 0.348 nan 8.190 nan 0.000 0.461 143 F N 1.366 121.072 119.950 -0.407 0.000 2.259 143 F HA 0.121 4.649 4.527 0.001 0.000 0.298 143 F C 2.703 178.166 175.800 -0.561 0.000 1.088 143 F CA 1.467 58.986 58.000 -0.803 0.000 1.358 143 F CB -0.967 37.598 39.000 -0.725 0.000 1.040 143 F HN 0.205 nan 8.300 nan 0.000 0.505 144 R N 0.621 121.072 120.500 -0.081 0.000 2.075 144 R HA -0.154 4.187 4.340 0.001 0.000 0.232 144 R C 1.997 178.276 176.300 -0.035 0.000 1.126 144 R CA 1.526 57.608 56.100 -0.030 0.000 0.963 144 R CB -0.231 30.067 30.300 -0.002 0.000 0.858 144 R HN 0.301 nan 8.270 nan 0.000 0.435 145 Q N -0.484 119.290 119.800 -0.043 0.000 2.079 145 Q HA -0.096 4.244 4.340 0.001 0.000 0.200 145 Q C 2.008 178.007 176.000 -0.002 0.000 0.974 145 Q CA 2.086 57.884 55.803 -0.008 0.000 0.840 145 Q CB -0.017 28.723 28.738 0.004 0.000 0.898 145 Q HN 0.348 nan 8.270 nan 0.000 0.430 146 T N 1.212 115.718 114.554 -0.080 0.000 2.777 146 T HA -0.151 4.200 4.350 0.001 0.000 0.266 146 T C 1.698 176.422 174.700 0.040 0.000 1.040 146 T CA 1.268 63.336 62.100 -0.053 0.000 1.141 146 T CB -0.111 68.594 68.868 -0.273 0.000 0.868 146 T HN 0.228 nan 8.240 nan 0.000 0.444 147 K N 1.041 121.393 120.400 -0.081 0.000 2.097 147 K HA -0.057 4.263 4.320 0.001 0.000 0.206 147 K C 2.472 179.193 176.600 0.202 0.000 1.049 147 K CA 1.211 57.624 56.287 0.211 0.000 0.933 147 K CB -0.292 32.334 32.500 0.210 0.000 0.717 147 K HN 0.283 nan 8.250 nan 0.000 0.442 148 A N 1.320 124.210 122.820 0.117 0.000 1.877 148 A HA -0.140 4.180 4.320 0.001 0.000 0.216 148 A C 2.079 179.726 177.584 0.106 0.000 1.186 148 A CA 1.508 53.603 52.037 0.096 0.000 0.620 148 A CB -0.544 18.491 19.000 0.060 0.000 0.822 148 A HN 0.335 nan 8.150 nan 0.000 0.443 149 I N -0.267 120.381 120.570 0.130 0.000 2.179 149 I HA -0.265 3.905 4.170 0.001 0.000 0.242 149 I C 2.959 179.164 176.117 0.147 0.000 1.088 149 I CA 1.052 62.419 61.300 0.110 0.000 1.357 149 I CB -0.394 37.695 38.000 0.149 0.000 1.051 149 I HN 0.352 nan 8.210 nan 0.000 0.409 150 A N 0.820 123.876 122.820 0.393 0.000 2.024 150 A HA -0.183 4.137 4.320 0.001 0.000 0.220 150 A C 2.490 180.244 177.584 0.283 0.000 1.164 150 A CA 1.788 54.168 52.037 0.571 0.000 0.643 150 A CB -0.735 18.683 19.000 0.695 0.000 0.806 150 A HN 0.462 nan 8.150 nan 0.000 0.451 151 A N -0.975 121.961 122.820 0.192 0.000 2.070 151 A HA -0.074 4.247 4.320 0.001 0.000 0.220 151 A C 1.742 179.360 177.584 0.057 0.000 1.159 151 A CA 1.684 53.791 52.037 0.118 0.000 0.656 151 A CB -0.096 18.962 19.000 0.097 0.000 0.800 151 A HN 0.306 nan 8.150 nan 0.000 0.453 152 K N -0.953 119.458 120.400 0.018 0.000 2.374 152 K HA 0.339 4.659 4.320 0.001 0.000 0.202 152 K C -0.485 176.052 176.600 -0.106 0.000 1.040 152 K CA 0.108 56.373 56.287 -0.037 0.000 1.085 152 K CB 0.576 33.048 32.500 -0.047 0.000 0.873 152 K HN 0.215 nan 8.250 nan 0.000 0.539 153 V N 3.746 123.567 119.914 -0.155 0.000 2.417 153 V HA 0.180 4.300 4.120 0.001 0.000 0.291 153 V C 0.762 176.721 176.094 -0.225 0.000 1.024 153 V CA -0.710 61.374 62.300 -0.360 0.000 0.861 153 V CB 1.703 32.980 31.823 -0.911 0.000 0.985 153 V HN 0.264 nan 8.190 nan 0.000 0.436 154 N N 2.205 120.793 118.700 -0.187 0.000 2.463 154 N HA 0.070 4.810 4.740 0.001 0.000 0.183 154 N C -0.001 175.501 175.510 -0.012 0.000 1.064 154 N CA 0.007 53.035 53.050 -0.037 0.000 0.879 154 N CB 0.654 39.126 38.487 -0.025 0.000 1.148 154 N HN 0.610 nan 8.380 nan 0.000 0.451 155 D N -0.600 119.712 120.400 -0.146 0.000 2.492 155 D HA 0.239 4.879 4.640 0.001 0.000 0.248 155 D C -0.790 175.406 176.300 -0.172 0.000 1.101 155 D CA -0.650 53.318 54.000 -0.054 0.000 0.840 155 D CB 0.696 41.466 40.800 -0.050 0.000 1.209 155 D HN 0.063 nan 8.370 nan 0.000 0.524 156 W N 2.146 123.445 121.300 -0.003 0.000 3.220 156 W HA 0.089 4.749 4.660 0.001 0.000 0.328 156 W C 2.258 178.777 176.519 -0.001 0.000 1.205 156 W CA 0.085 57.433 57.345 0.005 0.000 1.773 156 W CB -0.155 29.319 29.460 0.024 0.000 1.086 156 W HN 0.473 nan 8.180 nan 0.000 0.622 157 S N 0.289 116.082 115.700 0.156 0.000 2.387 157 S HA -0.259 4.212 4.470 0.001 0.000 0.230 157 S C 1.152 175.777 174.600 0.040 0.000 1.035 157 S CA 1.681 59.934 58.200 0.089 0.000 1.014 157 S CB -0.754 62.471 63.200 0.041 0.000 0.836 157 S HN 0.483 nan 8.310 nan 0.000 0.466 158 N N 0.416 119.104 118.700 -0.020 0.000 2.279 158 N HA 0.337 5.077 4.740 0.001 0.000 0.226 158 N C -1.203 174.249 175.510 -0.097 0.000 1.126 158 N CA -0.245 52.738 53.050 -0.113 0.000 0.846 158 N CB 0.986 39.354 38.487 -0.198 0.000 1.050 158 N HN 0.175 nan 8.380 nan 0.000 0.502 159 V N 1.194 121.135 119.914 0.045 0.000 2.581 159 V HA 0.444 4.565 4.120 0.001 0.000 0.303 159 V C -0.107 176.120 176.094 0.222 0.000 1.041 159 V CA -0.715 61.660 62.300 0.124 0.000 0.907 159 V CB 2.188 34.128 31.823 0.195 0.000 0.994 159 V HN -0.239 nan 8.190 nan 0.000 0.442 160 V N 5.463 125.527 119.914 0.250 0.000 2.577 160 V HA 0.499 4.619 4.120 0.001 0.000 0.303 160 V C -0.340 175.881 176.094 0.213 0.000 1.042 160 V CA -0.407 62.041 62.300 0.246 0.000 0.872 160 V CB 1.935 33.938 31.823 0.300 0.000 0.998 160 V HN 0.666 nan 8.190 nan 0.000 0.423 161 I N 3.837 124.515 120.570 0.180 0.000 2.385 161 I HA 0.691 4.861 4.170 0.001 0.000 0.294 161 I C 0.424 176.608 176.117 0.112 0.000 0.988 161 I CA -0.350 61.041 61.300 0.152 0.000 1.265 161 I CB 1.727 39.808 38.000 0.135 0.000 1.388 161 I HN 0.695 nan 8.210 nan 0.000 0.480 162 A N 6.370 129.253 122.820 0.105 0.000 2.304 162 A HA 0.423 4.744 4.320 0.001 0.000 0.314 162 A C -1.218 176.419 177.584 0.089 0.000 1.187 162 A CA -0.390 51.702 52.037 0.091 0.000 0.810 162 A CB 0.574 19.615 19.000 0.068 0.000 1.183 162 A HN 0.607 nan 8.150 nan 0.000 0.487 163 Y N 2.142 122.432 120.300 -0.018 0.000 2.383 163 Y HA 0.412 4.963 4.550 0.001 0.000 0.344 163 Y C -0.038 175.852 175.900 -0.017 0.000 0.986 163 Y CA -0.427 57.666 58.100 -0.012 0.000 1.175 163 Y CB 0.745 39.192 38.460 -0.021 0.000 1.152 163 Y HN 0.685 nan 8.280 nan 0.000 0.511 164 E N 8.937 128.728 120.200 -0.683 0.000 2.055 164 E HA 0.203 4.553 4.350 0.001 0.000 0.274 164 E C -2.387 173.673 176.600 -0.900 0.000 0.949 164 E CA -2.228 53.753 56.400 -0.698 0.000 0.775 164 E CB 0.903 30.332 29.700 -0.452 0.000 1.097 164 E HN 0.476 nan 8.360 nan 0.000 0.404 165 P HA -0.001 nan 4.420 nan 0.000 0.226 165 P C 0.902 177.776 177.300 -0.709 0.000 1.783 165 P CA 0.066 62.763 63.100 -0.671 0.000 0.980 165 P CB 0.164 31.562 31.700 -0.504 0.000 1.967 166 V N 1.229 120.927 119.914 -0.359 0.000 2.439 166 V HA -0.217 3.904 4.120 0.001 0.000 0.253 166 V C 2.369 178.374 176.094 -0.148 0.000 1.074 166 V CA 2.040 64.211 62.300 -0.216 0.000 1.076 166 V CB -1.402 30.366 31.823 -0.092 0.000 0.664 166 V HN 0.528 nan 8.190 nan 0.000 0.461 167 W N 0.823 122.101 121.300 -0.036 0.000 2.364 167 W HA -0.091 4.570 4.660 0.001 0.000 0.281 167 W C 2.171 178.692 176.519 0.005 0.000 1.219 167 W CA 1.079 58.422 57.345 -0.004 0.000 1.220 167 W CB -1.178 28.294 29.460 0.021 0.000 1.127 167 W HN 0.313 nan 8.180 nan 0.000 0.556 168 A N 1.563 123.976 122.820 -0.678 0.000 2.014 168 A HA 0.026 4.346 4.320 0.001 0.000 0.218 168 A C 1.201 178.647 177.584 -0.229 0.000 1.163 168 A CA 0.542 52.240 52.037 -0.564 0.000 0.652 168 A CB -0.721 17.749 19.000 -0.882 0.000 0.808 168 A HN 0.087 nan 8.150 nan 0.000 0.449 169 I N 0.302 120.753 120.570 -0.199 0.000 2.752 169 I HA 0.166 4.336 4.170 0.001 0.000 0.289 169 I C 1.679 177.768 176.117 -0.047 0.000 1.197 169 I CA 1.586 62.820 61.300 -0.109 0.000 1.432 169 I CB -1.118 36.826 38.000 -0.094 0.000 1.359 169 I HN 0.530 nan 8.210 nan 0.000 0.571 170 G N 4.650 113.429 108.800 -0.035 0.000 2.184 170 G HA2 -0.329 3.631 3.960 0.001 0.000 0.264 170 G HA3 -0.329 3.631 3.960 0.001 0.000 0.264 170 G C 1.003 175.907 174.900 0.006 0.000 0.975 170 G CA 0.748 45.842 45.100 -0.011 0.000 0.642 170 G HN 0.564 nan 8.290 nan 0.000 0.536 171 T N -0.216 114.343 114.554 0.008 0.000 3.023 171 T HA 0.356 4.706 4.350 0.001 0.000 0.266 171 T C 2.309 177.029 174.700 0.032 0.000 1.093 171 T CA 2.396 64.520 62.100 0.040 0.000 1.129 171 T CB -0.363 68.550 68.868 0.076 0.000 0.899 171 T HN 2.010 nan 8.240 nan 0.000 0.491 172 G N 1.791 110.597 108.800 0.010 0.000 2.258 172 G HA2 -0.235 3.726 3.960 0.001 0.000 0.233 172 G HA3 -0.235 3.726 3.960 0.001 0.000 0.233 172 G C 0.085 174.991 174.900 0.011 0.000 1.006 172 G CA 0.393 45.499 45.100 0.011 0.000 0.620 172 G HN 0.706 nan 8.290 nan 0.000 0.511 173 K N 0.193 120.603 120.400 0.016 0.000 2.498 173 K HA 0.687 5.007 4.320 0.001 0.000 0.254 173 K C 0.071 176.666 176.600 -0.008 0.000 0.933 173 K CA -0.214 56.085 56.287 0.019 0.000 0.806 173 K CB 1.735 34.265 32.500 0.051 0.000 1.301 173 K HN 0.419 nan 8.250 nan 0.000 0.432 174 T N -0.632 113.909 114.554 -0.023 0.000 2.770 174 T HA 0.533 4.883 4.350 0.001 0.000 0.281 174 T C 0.610 175.293 174.700 -0.028 0.000 0.981 174 T CA -0.577 61.477 62.100 -0.076 0.000 0.955 174 T CB 0.796 69.650 68.868 -0.023 0.000 1.060 174 T HN 0.754 nan 8.240 nan 0.000 0.531 175 A N 1.386 124.166 122.820 -0.066 0.000 2.407 175 A HA 0.532 4.853 4.320 0.001 0.000 0.248 175 A C 1.070 178.747 177.584 0.155 0.000 1.082 175 A CA -0.282 51.862 52.037 0.177 0.000 0.785 175 A CB -0.553 18.625 19.000 0.297 0.000 1.020 175 A HN 1.178 nan 8.150 nan 0.000 0.489 176 T N -0.020 114.642 114.554 0.180 0.000 2.882 176 T HA 0.400 4.751 4.350 0.001 0.000 0.287 176 T C -1.971 172.742 174.700 0.023 0.000 1.014 176 T CA -1.328 60.821 62.100 0.082 0.000 1.049 176 T CB 0.807 69.724 68.868 0.082 0.000 1.001 176 T HN 0.321 nan 8.240 nan 0.000 0.525 177 P HA -0.144 nan 4.420 nan 0.000 0.216 177 P C 1.707 178.971 177.300 -0.060 0.000 1.150 177 P CA 0.961 64.005 63.100 -0.094 0.000 0.843 177 P CB 0.085 31.748 31.700 -0.061 0.000 0.787 178 Q N -0.127 119.668 119.800 -0.009 0.000 2.119 178 Q HA -0.180 4.161 4.340 0.001 0.000 0.201 178 Q C 2.172 178.194 176.000 0.036 0.000 0.972 178 Q CA 1.753 57.560 55.803 0.007 0.000 0.847 178 Q CB -0.813 27.934 28.738 0.016 0.000 0.903 178 Q HN 0.303 nan 8.270 nan 0.000 0.433 179 Q N -0.776 119.074 119.800 0.083 0.000 2.079 179 Q HA -0.097 4.244 4.340 0.001 0.000 0.200 179 Q C 2.024 178.141 176.000 0.196 0.000 0.974 179 Q CA 1.302 57.196 55.803 0.151 0.000 0.840 179 Q CB -0.252 28.651 28.738 0.275 0.000 0.898 179 Q HN 0.485 nan 8.270 nan 0.000 0.430 180 A N 1.073 123.991 122.820 0.163 0.000 1.858 180 A HA -0.299 4.021 4.320 0.001 0.000 0.216 180 A C 2.088 179.718 177.584 0.076 0.000 1.190 180 A CA 1.825 53.967 52.037 0.175 0.000 0.617 180 A CB -0.750 18.091 19.000 -0.264 0.000 0.827 180 A HN 0.308 nan 8.150 nan 0.000 0.443 181 Q N 0.405 120.174 119.800 -0.052 0.000 2.077 181 Q HA -0.239 4.102 4.340 0.001 0.000 0.206 181 Q C 1.343 177.371 176.000 0.047 0.000 0.989 181 Q CA 2.504 58.281 55.803 -0.044 0.000 0.853 181 Q CB -0.594 28.119 28.738 -0.042 0.000 0.907 181 Q HN 0.624 nan 8.270 nan 0.000 0.418 182 D N -0.865 119.563 120.400 0.046 0.000 2.149 182 D HA -0.129 4.512 4.640 0.001 0.000 0.198 182 D C 1.884 178.201 176.300 0.028 0.000 0.990 182 D CA 1.493 55.514 54.000 0.036 0.000 0.839 182 D CB -0.168 40.644 40.800 0.020 0.000 0.948 182 D HN 0.224 nan 8.370 nan 0.000 0.460 183 V N 0.552 120.475 119.914 0.015 0.000 2.323 183 V HA -0.218 3.903 4.120 0.001 0.000 0.244 183 V C 2.078 178.134 176.094 -0.063 0.000 1.041 183 V CA 1.547 63.765 62.300 -0.138 0.000 1.025 183 V CB -0.546 30.981 31.823 -0.493 0.000 0.656 183 V HN 0.178 nan 8.190 nan 0.000 0.451 184 H N 0.349 119.362 119.070 -0.096 0.000 2.319 184 H HA -0.160 4.397 4.556 0.001 0.000 0.299 184 H C 2.282 177.624 175.328 0.023 0.000 1.092 184 H CA 2.045 58.088 56.048 -0.009 0.000 1.302 184 H CB -0.185 29.607 29.762 0.050 0.000 1.373 184 H HN 0.332 nan 8.280 nan 0.000 0.497 185 K N 0.148 120.641 120.400 0.154 0.000 2.097 185 K HA -0.052 4.269 4.320 0.001 0.000 0.205 185 K C 2.246 178.909 176.600 0.106 0.000 1.050 185 K CA 0.917 57.267 56.287 0.105 0.000 0.938 185 K CB -0.039 32.506 32.500 0.076 0.000 0.718 185 K HN 0.272 nan 8.250 nan 0.000 0.442 186 A N 1.045 123.935 122.820 0.117 0.000 1.930 186 A HA -0.113 4.207 4.320 0.001 0.000 0.217 186 A C 1.977 179.751 177.584 0.316 0.000 1.175 186 A CA 1.025 53.184 52.037 0.203 0.000 0.627 186 A CB -0.440 18.665 19.000 0.175 0.000 0.815 186 A HN 0.365 nan 8.150 nan 0.000 0.443 187 L N -0.337 121.027 121.223 0.236 0.000 2.072 187 L HA -0.017 4.324 4.340 0.001 0.000 0.205 187 L C 2.402 179.368 176.870 0.160 0.000 1.079 187 L CA 2.103 57.093 54.840 0.251 0.000 0.752 187 L CB -0.532 41.569 42.059 0.070 0.000 0.906 187 L HN 0.422 nan 8.230 nan 0.000 0.436 188 R N -0.964 119.594 120.500 0.096 0.000 2.096 188 R HA -0.210 4.131 4.340 0.001 0.000 0.235 188 R C 2.379 178.696 176.300 0.029 0.000 1.127 188 R CA 1.755 57.885 56.100 0.049 0.000 0.968 188 R CB -0.224 30.105 30.300 0.047 0.000 0.861 188 R HN 0.586 nan 8.270 nan 0.000 0.440 189 Q N -0.692 119.140 119.800 0.053 0.000 2.050 189 Q HA -0.225 4.115 4.340 0.001 0.000 0.202 189 Q C 1.739 177.709 176.000 -0.050 0.000 0.980 189 Q CA 1.912 57.721 55.803 0.010 0.000 0.840 189 Q CB -0.294 28.473 28.738 0.047 0.000 0.898 189 Q HN 0.512 nan 8.270 nan 0.000 0.424 190 W N 0.853 122.003 121.300 -0.250 0.000 2.358 190 W HA -0.168 4.492 4.660 0.001 0.000 0.303 190 W C 1.610 177.929 176.519 -0.333 0.000 1.208 190 W CA 1.518 58.584 57.345 -0.464 0.000 1.274 190 W CB -0.112 28.768 29.460 -0.967 0.000 1.138 190 W HN 0.141 nan 8.180 nan 0.000 0.515 191 I N -0.525 120.058 120.570 0.022 0.000 2.315 191 I HA -0.367 3.804 4.170 0.001 0.000 0.248 191 I C 2.382 178.320 176.117 -0.300 0.000 1.117 191 I CA 1.266 62.477 61.300 -0.148 0.000 1.404 191 I CB -0.872 37.059 38.000 -0.116 0.000 1.071 191 I HN 0.014 nan 8.210 nan 0.000 0.419 192 C N 0.726 119.895 119.300 -0.218 0.000 2.446 192 C HA -0.132 4.328 4.460 0.001 0.000 0.277 192 C C 2.660 177.500 174.990 -0.250 0.000 1.275 192 C CA 0.893 59.792 59.018 -0.197 0.000 1.727 192 C CB -0.985 26.678 27.740 -0.127 0.000 2.010 192 C HN 0.494 nan 8.230 nan 0.000 0.486 193 E N 0.375 120.384 120.200 -0.318 0.000 2.158 193 E HA -0.074 4.276 4.350 0.001 0.000 0.191 193 E C 1.665 177.987 176.600 -0.464 0.000 0.982 193 E CA 0.684 56.878 56.400 -0.343 0.000 0.823 193 E CB -0.090 29.411 29.700 -0.331 0.000 0.766 193 E HN 0.650 nan 8.360 nan 0.000 0.468 194 N N -0.260 118.000 118.700 -0.735 0.000 2.368 194 N HA 0.124 4.864 4.740 0.001 0.000 0.178 194 N C 1.509 176.684 175.510 -0.557 0.000 1.076 194 N CA 0.535 53.078 53.050 -0.844 0.000 0.889 194 N CB 0.891 38.311 38.487 -1.779 0.000 1.040 194 N HN 0.144 nan 8.380 nan 0.000 0.463 195 I N -0.502 119.789 120.570 -0.465 0.000 3.523 195 I HA 0.128 4.298 4.170 0.001 0.000 0.244 195 I C -0.449 175.546 176.117 -0.203 0.000 1.110 195 I CA 0.161 61.291 61.300 -0.284 0.000 1.517 195 I CB 0.601 38.383 38.000 -0.365 0.000 1.505 195 I HN -0.142 nan 8.210 nan 0.000 0.460 196 D N -0.825 119.443 120.400 -0.220 0.000 2.721 196 D HA 0.324 4.965 4.640 0.001 0.000 0.221 196 D C 0.100 176.315 176.300 -0.142 0.000 1.208 196 D CA 0.048 53.960 54.000 -0.147 0.000 0.755 196 D CB 1.202 41.947 40.800 -0.092 0.000 1.732 196 D HN 0.192 nan 8.370 nan 0.000 0.490 197 A N 3.400 126.154 122.820 -0.110 0.000 1.940 197 A HA -0.167 4.153 4.320 0.001 0.000 0.219 197 A C 1.729 179.272 177.584 -0.068 0.000 1.176 197 A CA 1.520 53.503 52.037 -0.089 0.000 0.631 197 A CB -0.336 18.622 19.000 -0.069 0.000 0.814 197 A HN 0.598 nan 8.150 nan 0.000 0.446 198 K N -0.575 119.792 120.400 -0.055 0.000 2.057 198 K HA -0.030 4.291 4.320 0.001 0.000 0.206 198 K C 1.881 178.459 176.600 -0.037 0.000 1.050 198 K CA 1.260 57.527 56.287 -0.033 0.000 0.935 198 K CB -0.350 32.140 32.500 -0.016 0.000 0.715 198 K HN 0.303 nan 8.250 nan 0.000 0.439 199 V N 1.097 120.972 119.914 -0.066 0.000 2.295 199 V HA -0.199 3.921 4.120 0.001 0.000 0.246 199 V C 2.412 178.439 176.094 -0.112 0.000 1.049 199 V CA 2.264 64.507 62.300 -0.095 0.000 1.024 199 V CB -0.986 30.704 31.823 -0.222 0.000 0.648 199 V HN 0.512 nan 8.190 nan 0.000 0.447 200 G N 0.315 109.035 108.800 -0.133 0.000 2.442 200 G HA2 -0.264 3.696 3.960 0.001 0.000 0.219 200 G HA3 -0.264 3.696 3.960 0.001 0.000 0.219 200 G C 1.347 176.221 174.900 -0.043 0.000 1.141 200 G CA 0.943 45.982 45.100 -0.102 0.000 0.763 200 G HN 0.549 nan 8.290 nan 0.000 0.554 201 N N 0.540 119.221 118.700 -0.031 0.000 2.457 201 N HA -0.053 4.688 4.740 0.001 0.000 0.180 201 N C 2.261 177.778 175.510 0.013 0.000 1.050 201 N CA 1.297 54.344 53.050 -0.005 0.000 0.906 201 N CB 0.166 38.649 38.487 -0.007 0.000 0.968 201 N HN 0.505 nan 8.380 nan 0.000 0.445 202 S N -0.523 115.185 115.700 0.013 0.000 2.505 202 S HA 0.210 4.680 4.470 0.001 0.000 0.216 202 S C 0.728 175.362 174.600 0.056 0.000 1.018 202 S CA -0.485 57.738 58.200 0.037 0.000 0.911 202 S CB 0.320 63.543 63.200 0.040 0.000 0.818 202 S HN 0.160 nan 8.310 nan 0.000 0.497 203 I N 3.092 123.688 120.570 0.043 0.000 2.471 203 I HA 0.298 4.468 4.170 0.001 0.000 0.286 203 I C -0.387 175.780 176.117 0.083 0.000 1.079 203 I CA -0.725 60.619 61.300 0.073 0.000 1.398 203 I CB 0.587 38.608 38.000 0.035 0.000 1.403 203 I HN 0.050 nan 8.210 nan 0.000 0.530 204 R N 7.392 127.957 120.500 0.108 0.000 2.340 204 R HA 0.479 4.820 4.340 0.001 0.000 0.300 204 R C -0.887 175.475 176.300 0.103 0.000 1.069 204 R CA 0.066 56.227 56.100 0.102 0.000 0.984 204 R CB 0.544 30.902 30.300 0.097 0.000 1.003 204 R HN 0.542 nan 8.270 nan 0.000 0.459 205 I N 3.531 124.168 120.570 0.110 0.000 2.390 205 I HA 0.202 4.373 4.170 0.001 0.000 0.283 205 I C -0.107 176.124 176.117 0.190 0.000 1.016 205 I CA -0.605 60.752 61.300 0.096 0.000 1.151 205 I CB 1.491 39.499 38.000 0.013 0.000 1.293 205 I HN 0.387 nan 8.210 nan 0.000 0.458 206 Q N 4.187 124.077 119.800 0.151 0.000 2.299 206 Q HA 0.244 4.584 4.340 0.001 0.000 0.246 206 Q C -0.922 175.333 176.000 0.425 0.000 0.935 206 Q CA -0.573 55.337 55.803 0.178 0.000 0.887 206 Q CB 1.668 30.447 28.738 0.069 0.000 1.223 206 Q HN 0.474 nan 8.270 nan 0.000 0.439 207 Y N 0.323 120.844 120.300 0.368 0.000 2.336 207 Y HA 0.387 4.937 4.550 0.001 0.000 0.335 207 Y C 0.659 176.765 175.900 0.344 0.000 1.046 207 Y CA -0.561 57.827 58.100 0.480 0.000 1.198 207 Y CB 0.902 39.619 38.460 0.429 0.000 1.182 207 Y HN 0.721 nan 8.280 nan 0.000 0.502 208 G N 4.165 112.754 108.800 -0.351 0.000 3.605 208 G HA2 0.340 4.300 3.960 0.001 0.000 0.277 208 G HA3 0.340 4.300 3.960 0.001 0.000 0.277 208 G C 0.445 174.982 174.900 -0.604 0.000 1.093 208 G CA 0.139 45.020 45.100 -0.364 0.000 0.821 208 G HN 1.003 nan 8.290 nan 0.000 0.532 209 G N -0.021 108.035 108.800 -1.239 0.000 2.543 209 G HA2 0.374 4.334 3.960 0.001 0.000 0.267 209 G HA3 0.374 4.334 3.960 0.001 0.000 0.267 209 G C 0.190 174.890 174.900 -0.334 0.000 1.406 209 G CA -0.174 44.464 45.100 -0.771 0.000 1.048 209 G HN 0.242 nan 8.290 nan 0.000 0.548 210 S N -0.809 114.818 115.700 -0.121 0.000 2.457 210 S HA 0.295 4.766 4.470 0.001 0.000 0.294 210 S C -0.141 174.476 174.600 0.027 0.000 1.201 210 S CA -0.516 57.658 58.200 -0.043 0.000 1.112 210 S CB -0.560 62.619 63.200 -0.035 0.000 1.018 210 S HN 0.421 nan 8.310 nan 0.000 0.511 211 V N 6.143 126.034 119.914 -0.039 0.000 2.417 211 V HA 0.668 4.788 4.120 0.001 0.000 0.291 211 V C 0.554 176.576 176.094 -0.119 0.000 1.024 211 V CA -0.533 61.689 62.300 -0.130 0.000 0.861 211 V CB 1.475 33.100 31.823 -0.330 0.000 0.985 211 V HN 1.008 nan 8.190 nan 0.000 0.436 212 T N 1.257 115.739 114.554 -0.120 0.000 2.804 212 T HA 0.702 5.053 4.350 0.001 0.000 0.290 212 T C 1.040 175.689 174.700 -0.085 0.000 1.099 212 T CA 0.025 62.078 62.100 -0.079 0.000 1.011 212 T CB 1.938 70.776 68.868 -0.050 0.000 1.291 212 T HN 0.634 nan 8.240 nan 0.000 0.523 213 A N 0.346 123.132 122.820 -0.057 0.000 1.933 213 A HA 0.260 4.581 4.320 0.001 0.000 0.218 213 A C 2.515 180.075 177.584 -0.041 0.000 1.175 213 A CA 2.032 54.041 52.037 -0.048 0.000 0.628 213 A CB -1.529 17.447 19.000 -0.041 0.000 0.814 213 A HN 1.323 nan 8.150 nan 0.000 0.444 214 A N 0.932 123.729 122.820 -0.038 0.000 1.969 214 A HA -0.151 4.169 4.320 0.001 0.000 0.218 214 A C 1.733 179.301 177.584 -0.027 0.000 1.169 214 A CA 1.897 53.917 52.037 -0.028 0.000 0.635 214 A CB -0.490 18.495 19.000 -0.024 0.000 0.810 214 A HN 0.757 nan 8.150 nan 0.000 0.445 215 N N -0.697 117.980 118.700 -0.038 0.000 2.250 215 N HA -0.075 4.666 4.740 0.001 0.000 0.190 215 N C 1.439 176.926 175.510 -0.037 0.000 1.116 215 N CA 1.041 54.072 53.050 -0.032 0.000 0.881 215 N CB -1.459 37.012 38.487 -0.027 0.000 1.006 215 N HN 0.570 nan 8.380 nan 0.000 0.491 216 C N 0.487 119.736 119.300 -0.085 0.000 2.403 216 C HA 0.039 4.500 4.460 0.001 0.000 0.277 216 C C 2.222 177.288 174.990 0.126 0.000 1.248 216 C CA 0.669 59.626 59.018 -0.101 0.000 1.762 216 C CB -1.076 26.565 27.740 -0.165 0.000 2.014 216 C HN 0.322 nan 8.230 nan 0.000 0.486 217 K N 0.786 121.226 120.400 0.066 0.000 2.025 217 K HA -0.133 4.187 4.320 0.001 0.000 0.207 217 K C 2.402 179.038 176.600 0.059 0.000 1.049 217 K CA 1.781 58.107 56.287 0.064 0.000 0.933 217 K CB -0.331 32.180 32.500 0.018 0.000 0.714 217 K HN 0.676 nan 8.250 nan 0.000 0.438 218 E N 0.577 120.800 120.200 0.038 0.000 2.072 218 E HA -0.194 4.156 4.350 0.001 0.000 0.191 218 E C 1.931 178.555 176.600 0.040 0.000 0.985 218 E CA 0.696 57.109 56.400 0.022 0.000 0.801 218 E CB 0.139 29.841 29.700 0.004 0.000 0.750 218 E HN 0.034 nan 8.360 nan 0.000 0.452 219 L N 0.861 122.133 121.223 0.082 0.000 2.012 219 L HA -0.139 4.202 4.340 0.001 0.000 0.210 219 L C 2.344 179.342 176.870 0.213 0.000 1.073 219 L CA 2.108 57.025 54.840 0.128 0.000 0.748 219 L CB -1.104 41.104 42.059 0.247 0.000 0.891 219 L HN 0.166 nan 8.230 nan 0.000 0.431 220 A N -1.450 121.576 122.820 0.344 0.000 2.067 220 A HA -0.141 4.179 4.320 0.001 0.000 0.219 220 A C 2.279 179.872 177.584 0.014 0.000 1.158 220 A CA 1.498 53.665 52.037 0.216 0.000 0.661 220 A CB -0.695 18.426 19.000 0.202 0.000 0.801 220 A HN 0.569 nan 8.150 nan 0.000 0.452 221 S N -0.747 114.960 115.700 0.011 0.000 2.593 221 S HA 0.079 4.549 4.470 0.001 0.000 0.217 221 S C 0.458 175.047 174.600 -0.020 0.000 0.966 221 S CA -0.306 57.879 58.200 -0.025 0.000 0.914 221 S CB -0.125 63.062 63.200 -0.021 0.000 0.776 221 S HN 0.453 nan 8.310 nan 0.000 0.523 222 Q N 1.990 121.780 119.800 -0.018 0.000 2.304 222 Q HA 0.290 4.630 4.340 0.001 0.000 0.260 222 Q C -1.798 174.191 176.000 -0.019 0.000 0.965 222 Q CA -2.150 53.633 55.803 -0.033 0.000 0.898 222 Q CB 0.770 29.462 28.738 -0.077 0.000 1.196 222 Q HN 0.143 nan 8.270 nan 0.000 0.402 223 P HA -0.182 nan 4.420 nan 0.000 0.216 223 P C 0.044 177.363 177.300 0.032 0.000 1.154 223 P CA 1.522 64.628 63.100 0.010 0.000 0.865 223 P CB 0.361 32.067 31.700 0.011 0.000 0.789 224 D N -1.449 118.974 120.400 0.039 0.000 2.424 224 D HA 0.165 4.806 4.640 0.001 0.000 0.220 224 D C 0.391 176.783 176.300 0.154 0.000 1.150 224 D CA 0.116 54.176 54.000 0.101 0.000 0.831 224 D CB 0.516 41.399 40.800 0.138 0.000 0.981 224 D HN 0.253 nan 8.370 nan 0.000 0.500 225 I N 1.561 122.153 120.570 0.037 0.000 2.330 225 I HA 0.105 4.275 4.170 0.001 0.000 0.289 225 I C 0.439 176.615 176.117 0.097 0.000 1.001 225 I CA -0.330 60.977 61.300 0.011 0.000 1.193 225 I CB 1.582 39.477 38.000 -0.176 0.000 1.345 225 I HN -0.266 nan 8.210 nan 0.000 0.461 226 D N 5.657 126.124 120.400 0.113 0.000 2.388 226 D HA 0.317 4.957 4.640 0.001 0.000 0.221 226 D C 0.706 176.866 176.300 -0.234 0.000 1.133 226 D CA 0.274 54.335 54.000 0.102 0.000 0.831 226 D CB 1.309 42.166 40.800 0.095 0.000 0.962 226 D HN 0.831 nan 8.370 nan 0.000 0.502 227 G N 0.191 108.647 108.800 -0.573 0.000 2.339 227 G HA2 0.232 4.193 3.960 0.001 0.000 0.275 227 G HA3 0.232 4.193 3.960 0.001 0.000 0.275 227 G C -1.806 172.452 174.900 -1.069 0.000 1.323 227 G CA -1.028 43.255 45.100 -1.363 0.000 0.927 227 G HN 0.033 nan 8.290 nan 0.000 0.486 228 F N -1.183 118.666 119.950 -0.169 0.000 2.626 228 F HA 0.753 5.281 4.527 0.001 0.000 0.311 228 F C -0.454 175.348 175.800 0.004 0.000 1.088 228 F CA -0.905 57.106 58.000 0.018 0.000 0.949 228 F CB 2.200 41.250 39.000 0.083 0.000 1.322 228 F HN 0.475 nan 8.300 nan 0.000 0.461 229 L N 2.992 124.353 121.223 0.229 0.000 2.356 229 L HA 0.631 4.971 4.340 0.001 0.000 0.264 229 L C -1.087 175.863 176.870 0.134 0.000 1.029 229 L CA -0.513 54.407 54.840 0.134 0.000 0.897 229 L CB 0.637 42.744 42.059 0.081 0.000 1.256 229 L HN 0.387 nan 8.230 nan 0.000 0.444 230 V N 4.786 124.811 119.914 0.185 0.000 2.614 230 V HA 0.517 4.637 4.120 0.001 0.000 0.291 230 V C 1.156 177.292 176.094 0.071 0.000 1.049 230 V CA 0.420 62.806 62.300 0.143 0.000 1.038 230 V CB 0.691 32.676 31.823 0.270 0.000 0.980 230 V HN 0.825 nan 8.190 nan 0.000 0.481 231 G N 3.015 111.836 108.800 0.035 0.000 3.348 231 G HA2 0.327 4.288 3.960 0.001 0.000 0.180 231 G HA3 0.327 4.288 3.960 0.001 0.000 0.180 231 G C 1.388 176.287 174.900 -0.002 0.000 1.915 231 G CA 0.345 45.457 45.100 0.020 0.000 0.937 231 G HN 0.922 nan 8.290 nan 0.000 0.564 232 G N 0.790 109.581 108.800 -0.015 0.000 2.505 232 G HA2 -0.062 3.898 3.960 0.001 0.000 0.220 232 G HA3 -0.062 3.898 3.960 0.001 0.000 0.220 232 G C 1.982 176.857 174.900 -0.043 0.000 1.145 232 G CA 2.008 47.088 45.100 -0.034 0.000 0.761 232 G HN 0.896 nan 8.290 nan 0.000 0.571 233 A N 1.137 123.947 122.820 -0.017 0.000 2.019 233 A HA -0.011 4.309 4.320 0.001 0.000 0.219 233 A C 2.676 180.264 177.584 0.007 0.000 1.164 233 A CA 2.349 54.390 52.037 0.007 0.000 0.644 233 A CB -0.663 18.364 19.000 0.045 0.000 0.805 233 A HN 0.880 nan 8.150 nan 0.000 0.449 234 S N -0.147 115.503 115.700 -0.084 0.000 2.469 234 S HA -0.046 4.425 4.470 0.001 0.000 0.238 234 S C 1.521 175.915 174.600 -0.344 0.000 0.998 234 S CA 1.332 59.286 58.200 -0.410 0.000 0.957 234 S CB -0.589 62.365 63.200 -0.409 0.000 0.764 234 S HN 0.503 nan 8.310 nan 0.000 0.514 235 L N -0.147 120.932 121.223 -0.241 0.000 2.509 235 L HA 0.264 4.604 4.340 0.001 0.000 0.222 235 L C 0.914 177.768 176.870 -0.027 0.000 1.123 235 L CA 0.364 55.031 54.840 -0.288 0.000 0.856 235 L CB -0.187 41.709 42.059 -0.273 0.000 0.985 235 L HN 0.201 nan 8.230 nan 0.000 0.456 236 K N -0.288 120.108 120.400 -0.008 0.000 2.258 236 K HA 0.324 4.645 4.320 0.001 0.000 0.236 236 K C -1.853 174.554 176.600 -0.322 0.000 1.008 236 K CA -1.895 54.348 56.287 -0.074 0.000 0.869 236 K CB 1.010 33.450 32.500 -0.102 0.000 1.171 236 K HN -0.400 nan 8.250 nan 0.000 0.447 237 P HA -0.191 nan 4.420 nan 0.000 0.220 237 P C 0.888 178.002 177.300 -0.309 0.000 1.148 237 P CA 1.101 63.620 63.100 -0.968 0.000 0.803 237 P CB 0.193 31.346 31.700 -0.913 0.000 0.782 238 E N -0.958 119.130 120.200 -0.188 0.000 2.267 238 E HA -0.236 4.114 4.350 0.001 0.000 0.197 238 E C 1.597 178.218 176.600 0.035 0.000 0.998 238 E CA 0.632 56.992 56.400 -0.068 0.000 0.830 238 E CB -0.626 29.042 29.700 -0.053 0.000 0.751 238 E HN 0.121 nan 8.360 nan 0.000 0.491 239 F N 0.808 120.711 119.950 -0.079 0.000 2.202 239 F HA -0.184 4.344 4.527 0.001 0.000 0.301 239 F C 1.905 177.722 175.800 0.028 0.000 1.082 239 F CA 1.113 59.115 58.000 0.003 0.000 1.313 239 F CB -0.346 38.693 39.000 0.065 0.000 1.024 239 F HN -0.084 nan 8.300 nan 0.000 0.495 240 V N 0.311 120.214 119.914 -0.019 0.000 2.343 240 V HA -0.290 3.831 4.120 0.001 0.000 0.247 240 V C 2.180 178.220 176.094 -0.091 0.000 1.051 240 V CA 2.191 64.438 62.300 -0.089 0.000 1.036 240 V CB -0.673 31.138 31.823 -0.019 0.000 0.654 240 V HN 0.260 nan 8.190 nan 0.000 0.451 241 D N 0.022 120.386 120.400 -0.059 0.000 2.144 241 D HA -0.127 4.514 4.640 0.001 0.000 0.199 241 D C 2.066 178.352 176.300 -0.023 0.000 0.984 241 D CA 1.404 55.381 54.000 -0.038 0.000 0.834 241 D CB -0.072 40.705 40.800 -0.037 0.000 0.955 241 D HN 0.416 nan 8.370 nan 0.000 0.465 242 I N 0.808 121.351 120.570 -0.045 0.000 2.315 242 I HA -0.187 3.983 4.170 0.001 0.000 0.248 242 I C 2.420 178.587 176.117 0.085 0.000 1.117 242 I CA 0.541 61.840 61.300 -0.003 0.000 1.404 242 I CB -0.084 37.893 38.000 -0.038 0.000 1.071 242 I HN -0.072 nan 8.210 nan 0.000 0.419 243 I N 1.100 121.601 120.570 -0.116 0.000 2.361 243 I HA -0.264 3.907 4.170 0.001 0.000 0.251 243 I C 0.979 177.164 176.117 0.114 0.000 1.133 243 I CA 1.227 62.487 61.300 -0.066 0.000 1.413 243 I CB -0.345 37.509 38.000 -0.243 0.000 1.073 243 I HN 0.325 nan 8.210 nan 0.000 0.424 244 N N 0.926 119.662 118.700 0.060 0.000 2.320 244 N HA 0.213 4.954 4.740 0.001 0.000 0.237 244 N C 1.354 176.892 175.510 0.045 0.000 1.129 244 N CA 0.305 53.383 53.050 0.046 0.000 0.854 244 N CB 0.653 39.144 38.487 0.007 0.000 1.083 244 N HN 0.188 nan 8.380 nan 0.000 0.504 245 A N 0.727 123.631 122.820 0.139 0.000 2.024 245 A HA -0.116 4.204 4.320 0.001 0.000 0.220 245 A C 2.212 179.767 177.584 -0.049 0.000 1.164 245 A CA 1.059 53.170 52.037 0.124 0.000 0.643 245 A CB -0.017 19.232 19.000 0.416 0.000 0.806 245 A HN 0.088 nan 8.150 nan 0.000 0.451 246 R N 0.113 120.474 120.500 -0.232 0.000 2.153 246 R HA 0.035 4.375 4.340 0.001 0.000 0.218 246 R C 0.941 177.147 176.300 -0.156 0.000 1.072 246 R CA 0.381 56.289 56.100 -0.319 0.000 0.990 246 R CB -0.439 29.538 30.300 -0.537 0.000 0.889 246 R HN 0.744 nan 8.270 nan 0.000 0.452 247 Q N 0.000 119.742 119.800 -0.096 0.000 2.315 247 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 247 Q CA 0.000 55.769 55.803 -0.057 0.000 1.022 247 Q CB 0.000 28.718 28.738 -0.033 0.000 1.108 247 Q HN 0.000 nan 8.270 nan 0.000 0.481