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 2pqi_1_B DATA FIRST_RESID 21 DATA SEQUENCE MKFTEIFPVE DANYPYSAFI ASVRKDVIKH CTDHKGIFQP VLPPEKKVPE DATA SEQUENCE LWLYTELKTR TSSITLAIRM DNLYLVGFRT PGGVWWEFGK DGDTHLLGDN DATA SEQUENCE PRWLGFGGRY QDLIGNKGLE TVTMGRAEMT RAVNDLAKKK KMXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX QADTKSKLVK LVVMVCEGLR FNTVSRTVDA DATA SEQUENCE GFNSQHGVTL TVTQGKQVQK WDRISKAAFE WADHPTAVIP DMQKLGIKDK DATA SEQUENCE NEAARIVALV KNQ 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 21 M HA 0.000 nan 4.480 nan 0.000 0.227 21 M C 0.000 176.473 176.300 0.288 0.000 1.140 21 M CA 0.000 55.484 55.300 0.307 0.000 0.988 21 M CB 0.000 32.785 32.600 0.308 0.000 1.302 22 K N 0.754 121.341 120.400 0.312 0.000 2.832 22 K HA 0.473 4.814 4.320 0.035 0.000 0.243 22 K C -1.854 174.926 176.600 0.300 0.000 1.117 22 K CA 0.020 56.485 56.287 0.296 0.000 1.068 22 K CB 0.389 33.032 32.500 0.239 0.000 1.286 22 K HN 0.037 nan 8.250 nan 0.000 0.553 23 F N 2.378 122.502 119.950 0.291 0.000 2.533 23 F HA 0.074 4.619 4.527 0.030 0.000 0.378 23 F C 1.152 177.080 175.800 0.214 0.000 1.070 23 F CA 0.636 58.803 58.000 0.278 0.000 1.172 23 F CB 0.451 39.569 39.000 0.197 0.000 1.085 23 F HN 0.289 nan 8.300 nan 0.000 0.552 24 T N 1.884 116.631 114.554 0.322 0.000 2.849 24 T HA 0.141 4.512 4.350 0.035 0.000 0.284 24 T C -0.029 174.847 174.700 0.292 0.000 1.004 24 T CA -0.994 61.268 62.100 0.270 0.000 1.021 24 T CB 0.667 69.677 68.868 0.237 0.000 1.013 24 T HN 0.469 nan 8.240 nan 0.000 0.527 25 E N 0.336 120.694 120.200 0.264 0.000 2.415 25 E HA 0.136 4.507 4.350 0.035 0.000 0.263 25 E C -0.189 176.556 176.600 0.242 0.000 0.995 25 E CA -0.303 56.247 56.400 0.250 0.000 0.915 25 E CB 0.165 30.026 29.700 0.267 0.000 0.951 25 E HN 0.361 nan 8.360 nan 0.000 0.449 26 I N 3.682 124.344 120.570 0.153 0.000 2.815 26 I HA -0.129 4.063 4.170 0.035 0.000 0.291 26 I C 0.143 176.200 176.117 -0.100 0.000 1.209 26 I CA 0.588 61.918 61.300 0.050 0.000 1.431 26 I CB 0.052 38.059 38.000 0.012 0.000 1.351 26 I HN 0.352 nan 8.210 nan 0.000 0.585 27 F N 8.788 128.470 119.950 -0.446 0.000 2.385 27 F HA 0.502 5.051 4.527 0.036 0.000 0.360 27 F C -2.329 173.165 175.800 -0.511 0.000 1.122 27 F CA -3.604 53.946 58.000 -0.749 0.000 1.090 27 F CB 0.975 39.355 39.000 -1.033 0.000 1.150 27 F HN 0.247 nan 8.300 nan 0.000 0.472 28 P HA 0.138 nan 4.420 nan 0.000 0.225 28 P C 0.986 177.893 177.300 -0.655 0.000 1.830 28 P CA 0.107 62.899 63.100 -0.514 0.000 1.051 28 P CB 0.571 32.088 31.700 -0.305 0.000 1.929 29 V N 2.218 121.678 119.914 -0.757 0.000 2.218 29 V HA -0.327 3.815 4.120 0.035 0.000 0.251 29 V C 2.028 177.879 176.094 -0.405 0.000 1.057 29 V CA 1.927 63.773 62.300 -0.757 0.000 1.022 29 V CB -1.059 30.521 31.823 -0.404 0.000 0.645 29 V HN 0.456 nan 8.190 nan 0.000 0.451 30 E N -0.037 120.009 120.200 -0.256 0.000 2.409 30 E HA -0.127 4.244 4.350 0.035 0.000 0.198 30 E C 0.631 177.171 176.600 -0.101 0.000 1.024 30 E CA 0.504 56.811 56.400 -0.156 0.000 0.861 30 E CB -0.170 29.457 29.700 -0.121 0.000 0.788 30 E HN 0.671 nan 8.360 nan 0.000 0.521 31 D N 0.173 120.512 120.400 -0.101 0.000 2.374 31 D HA 0.111 4.772 4.640 0.035 0.000 0.240 31 D C 0.682 177.020 176.300 0.064 0.000 1.229 31 D CA -0.074 53.918 54.000 -0.014 0.000 0.895 31 D CB 1.024 41.825 40.800 0.002 0.000 1.046 31 D HN -0.005 nan 8.370 nan 0.000 0.498 32 A N 4.486 127.346 122.820 0.066 0.000 2.225 32 A HA -0.163 4.179 4.320 0.035 0.000 0.215 32 A C 1.690 179.368 177.584 0.157 0.000 1.164 32 A CA 0.657 52.764 52.037 0.117 0.000 0.710 32 A CB -0.272 18.768 19.000 0.067 0.000 0.780 32 A HN 0.619 nan 8.150 nan 0.000 0.473 33 N N -1.540 117.249 118.700 0.147 0.000 2.416 33 N HA -0.030 4.731 4.740 0.035 0.000 0.177 33 N C -0.229 175.397 175.510 0.193 0.000 1.036 33 N CA 0.483 53.617 53.050 0.141 0.000 0.901 33 N CB -0.153 38.398 38.487 0.107 0.000 0.976 33 N HN 0.569 nan 8.380 nan 0.000 0.444 34 Y N 4.155 124.545 120.300 0.149 0.000 2.425 34 Y HA 0.272 4.842 4.550 0.034 0.000 0.347 34 Y C -2.178 173.920 175.900 0.330 0.000 0.976 34 Y CA -2.672 55.559 58.100 0.220 0.000 1.190 34 Y CB 0.741 39.343 38.460 0.237 0.000 1.136 34 Y HN 0.001 nan 8.280 nan 0.000 0.517 35 P HA -0.015 nan 4.420 nan 0.000 0.276 35 P C 0.035 177.515 177.300 0.299 0.000 1.244 35 P CA -0.072 63.202 63.100 0.290 0.000 0.801 35 P CB 1.216 32.981 31.700 0.108 0.000 1.006 36 Y N 2.155 122.405 120.300 -0.083 0.000 2.242 36 Y HA -0.197 4.375 4.550 0.038 0.000 0.291 36 Y C 2.489 178.260 175.900 -0.214 0.000 1.137 36 Y CA 2.445 60.300 58.100 -0.409 0.000 1.181 36 Y CB -0.688 37.155 38.460 -1.029 0.000 0.989 36 Y HN 0.393 nan 8.280 nan 0.000 0.527 37 S N 0.022 115.640 115.700 -0.137 0.000 2.442 37 S HA -0.120 4.371 4.470 0.035 0.000 0.236 37 S C 2.072 176.554 174.600 -0.197 0.000 1.007 37 S CA 0.749 58.836 58.200 -0.187 0.000 0.965 37 S CB -0.784 62.390 63.200 -0.043 0.000 0.773 37 S HN 0.510 nan 8.310 nan 0.000 0.504 38 A N 0.993 123.728 122.820 -0.142 0.000 1.930 38 A HA 0.221 4.562 4.320 0.035 0.000 0.215 38 A C 1.838 179.389 177.584 -0.055 0.000 1.176 38 A CA 0.904 52.859 52.037 -0.135 0.000 0.632 38 A CB -0.881 17.960 19.000 -0.265 0.000 0.819 38 A HN 0.573 nan 8.150 nan 0.000 0.445 39 F N 1.154 120.994 119.950 -0.182 0.000 2.113 39 F HA -0.126 4.423 4.527 0.036 0.000 0.297 39 F C 1.866 177.477 175.800 -0.316 0.000 1.103 39 F CA 1.164 59.033 58.000 -0.218 0.000 1.248 39 F CB -0.263 38.337 39.000 -0.667 0.000 0.999 39 F HN 0.124 nan 8.300 nan 0.000 0.475 40 I N 1.106 121.198 120.570 -0.797 0.000 2.179 40 I HA -0.258 3.934 4.170 0.035 0.000 0.242 40 I C 2.764 178.606 176.117 -0.458 0.000 1.088 40 I CA 1.493 62.321 61.300 -0.786 0.000 1.357 40 I CB -2.144 35.445 38.000 -0.686 0.000 1.051 40 I HN 0.272 nan 8.210 nan 0.000 0.409 41 A N 0.023 122.656 122.820 -0.311 0.000 1.902 41 A HA -0.231 4.110 4.320 0.035 0.000 0.217 41 A C 2.636 180.129 177.584 -0.151 0.000 1.181 41 A CA 2.244 54.169 52.037 -0.188 0.000 0.623 41 A CB -0.905 18.015 19.000 -0.134 0.000 0.818 41 A HN 0.430 nan 8.150 nan 0.000 0.443 42 S N -0.631 114.988 115.700 -0.134 0.000 2.356 42 S HA -0.130 4.361 4.470 0.035 0.000 0.223 42 S C 1.873 176.420 174.600 -0.087 0.000 1.032 42 S CA 1.741 59.905 58.200 -0.059 0.000 1.005 42 S CB -0.480 62.745 63.200 0.042 0.000 0.867 42 S HN 0.298 nan 8.310 nan 0.000 0.449 43 V N 1.592 121.381 119.914 -0.209 0.000 2.626 43 V HA -0.030 4.112 4.120 0.035 0.000 0.252 43 V C 2.649 178.650 176.094 -0.155 0.000 1.067 43 V CA 1.727 63.904 62.300 -0.204 0.000 1.081 43 V CB -0.726 30.847 31.823 -0.415 0.000 0.686 43 V HN 0.389 nan 8.190 nan 0.000 0.468 44 R N -0.034 120.360 120.500 -0.177 0.000 2.066 44 R HA -0.144 4.217 4.340 0.035 0.000 0.232 44 R C 2.461 178.722 176.300 -0.065 0.000 1.131 44 R CA 1.567 57.595 56.100 -0.119 0.000 0.955 44 R CB -0.228 29.999 30.300 -0.123 0.000 0.851 44 R HN 0.422 nan 8.270 nan 0.000 0.432 45 K N 0.317 120.680 120.400 -0.061 0.000 2.001 45 K HA -0.208 4.133 4.320 0.035 0.000 0.214 45 K C 1.633 178.222 176.600 -0.018 0.000 1.050 45 K CA 2.163 58.429 56.287 -0.035 0.000 0.934 45 K CB -0.159 32.325 32.500 -0.027 0.000 0.718 45 K HN 0.136 nan 8.250 nan 0.000 0.443 46 D N 0.095 120.495 120.400 -0.001 0.000 2.106 46 D HA -0.170 4.491 4.640 0.035 0.000 0.191 46 D C 1.973 178.315 176.300 0.069 0.000 0.997 46 D CA 1.127 55.150 54.000 0.038 0.000 0.834 46 D CB -0.539 40.303 40.800 0.071 0.000 0.956 46 D HN -0.017 nan 8.370 nan 0.000 0.448 47 V N 1.169 121.117 119.914 0.057 0.000 2.255 47 V HA -0.241 3.901 4.120 0.035 0.000 0.247 47 V C 2.555 178.697 176.094 0.080 0.000 1.051 47 V CA 1.288 63.642 62.300 0.090 0.000 1.018 47 V CB -0.470 31.365 31.823 0.020 0.000 0.641 47 V HN 0.214 nan 8.190 nan 0.000 0.445 48 I N -0.432 120.152 120.570 0.024 0.000 2.381 48 I HA -0.342 3.849 4.170 0.035 0.000 0.255 48 I C 2.467 178.575 176.117 -0.015 0.000 1.140 48 I CA 1.615 62.923 61.300 0.013 0.000 1.404 48 I CB -0.464 37.533 38.000 -0.005 0.000 1.075 48 I HN 0.334 nan 8.210 nan 0.000 0.433 49 K N -0.227 120.129 120.400 -0.074 0.000 2.211 49 K HA -0.160 4.181 4.320 0.035 0.000 0.204 49 K C 1.115 177.530 176.600 -0.308 0.000 1.047 49 K CA 0.962 57.124 56.287 -0.208 0.000 0.935 49 K CB -0.142 32.173 32.500 -0.308 0.000 0.728 49 K HN 0.499 nan 8.250 nan 0.000 0.452 50 H N -1.310 117.777 119.070 0.028 0.000 2.487 50 H HA 0.167 4.740 4.556 0.028 0.000 0.290 50 H C -0.287 175.064 175.328 0.039 0.000 1.081 50 H CA -0.292 55.775 56.048 0.032 0.000 1.116 50 H CB -0.051 29.727 29.762 0.027 0.000 1.560 50 H HN 0.049 nan 8.280 nan 0.000 0.548 51 C N 2.103 121.466 119.300 0.106 0.000 2.382 51 C HA 0.346 4.827 4.460 0.035 0.000 0.327 51 C C 1.139 176.189 174.990 0.100 0.000 1.250 51 C CA -0.734 58.347 59.018 0.105 0.000 1.707 51 C CB 1.258 29.050 27.740 0.087 0.000 2.272 51 C HN 0.513 nan 8.230 nan 0.000 0.506 52 T N -0.930 113.711 114.554 0.144 0.000 2.882 52 T HA 0.314 4.685 4.350 0.035 0.000 0.287 52 T C -0.513 174.298 174.700 0.185 0.000 1.014 52 T CA -0.300 61.891 62.100 0.151 0.000 1.049 52 T CB 0.987 69.971 68.868 0.193 0.000 1.001 52 T HN 0.669 nan 8.240 nan 0.000 0.525 53 D N 0.517 120.978 120.400 0.101 0.000 2.443 53 D HA 0.203 4.864 4.640 0.035 0.000 0.221 53 D C -0.832 175.493 176.300 0.041 0.000 1.097 53 D CA -0.429 53.621 54.000 0.084 0.000 0.865 53 D CB -0.129 40.688 40.800 0.028 0.000 1.034 53 D HN 0.550 nan 8.370 nan 0.000 0.511 54 H N 1.742 120.787 119.070 -0.041 0.000 2.525 54 H HA 0.243 4.819 4.556 0.033 0.000 0.339 54 H C 0.266 175.546 175.328 -0.079 0.000 1.109 54 H CA -0.462 55.535 56.048 -0.085 0.000 1.352 54 H CB 1.051 30.688 29.762 -0.208 0.000 1.461 54 H HN 0.282 nan 8.280 nan 0.000 0.533 55 K N 1.122 121.524 120.400 0.004 0.000 2.270 55 K HA 0.376 4.717 4.320 0.035 0.000 0.276 55 K C 0.796 177.397 176.600 0.002 0.000 1.023 55 K CA -0.009 56.282 56.287 0.007 0.000 0.955 55 K CB 0.784 33.278 32.500 -0.009 0.000 0.975 55 K HN 0.767 nan 8.250 nan 0.000 0.471 56 G N 2.315 111.135 108.800 0.034 0.000 2.234 56 G HA2 -0.262 3.720 3.960 0.035 0.000 0.260 56 G HA3 -0.262 3.720 3.960 0.035 0.000 0.260 56 G C 0.045 174.923 174.900 -0.037 0.000 0.987 56 G CA 0.262 45.370 45.100 0.014 0.000 0.625 56 G HN 0.622 nan 8.290 nan 0.000 0.532 57 I N 1.505 122.062 120.570 -0.021 0.000 2.328 57 I HA 0.362 4.553 4.170 0.035 0.000 0.287 57 I C 1.505 177.713 176.117 0.152 0.000 1.012 57 I CA -0.935 60.329 61.300 -0.061 0.000 1.195 57 I CB 0.726 38.606 38.000 -0.200 0.000 1.350 57 I HN 0.055 nan 8.210 nan 0.000 0.464 58 F N 3.011 122.938 119.950 -0.037 0.000 2.095 58 F HA -0.191 4.357 4.527 0.034 0.000 0.298 58 F C 1.222 177.010 175.800 -0.020 0.000 1.104 58 F CA 0.468 58.451 58.000 -0.028 0.000 1.232 58 F CB -0.007 38.975 39.000 -0.030 0.000 0.987 58 F HN 0.506 nan 8.300 nan 0.000 0.475 59 Q N 0.702 120.612 119.800 0.182 0.000 2.340 59 Q HA 0.203 4.564 4.340 0.035 0.000 0.249 59 Q C -2.373 173.668 176.000 0.067 0.000 0.957 59 Q CA -1.810 54.054 55.803 0.102 0.000 0.882 59 Q CB -0.076 28.714 28.738 0.087 0.000 1.235 59 Q HN -0.095 nan 8.270 nan 0.000 0.439 60 P HA -0.001 nan 4.420 nan 0.000 0.268 60 P C -1.060 176.279 177.300 0.065 0.000 1.205 60 P CA -0.070 63.069 63.100 0.063 0.000 0.771 60 P CB 0.597 32.329 31.700 0.053 0.000 0.858 61 V N 4.739 124.694 119.914 0.069 0.000 2.394 61 V HA 0.198 4.339 4.120 0.035 0.000 0.282 61 V C 0.727 176.874 176.094 0.088 0.000 1.031 61 V CA -0.528 61.797 62.300 0.041 0.000 0.881 61 V CB 0.795 32.539 31.823 -0.132 0.000 0.982 61 V HN 0.408 nan 8.190 nan 0.000 0.451 62 L N 6.170 127.451 121.223 0.098 0.000 2.474 62 L HA 0.245 4.606 4.340 0.035 0.000 0.259 62 L C -2.101 174.818 176.870 0.082 0.000 1.232 62 L CA -1.401 53.501 54.840 0.103 0.000 0.821 62 L CB 0.105 42.248 42.059 0.140 0.000 1.108 62 L HN 0.413 nan 8.230 nan 0.000 0.495 63 P HA 0.055 nan 4.420 nan 0.000 0.268 63 P C -2.412 174.898 177.300 0.017 0.000 1.205 63 P CA -0.849 62.279 63.100 0.047 0.000 0.771 63 P CB -0.056 31.653 31.700 0.016 0.000 0.858 64 P HA -0.021 nan 4.420 nan 0.000 0.265 64 P C -0.138 177.139 177.300 -0.037 0.000 1.193 64 P CA 0.272 63.364 63.100 -0.012 0.000 0.765 64 P CB 0.551 32.255 31.700 0.007 0.000 0.823 65 E N 3.133 123.298 120.200 -0.058 0.000 2.384 65 E HA 0.053 4.424 4.350 0.035 0.000 0.266 65 E C -0.367 176.197 176.600 -0.059 0.000 1.012 65 E CA -0.016 56.342 56.400 -0.070 0.000 0.901 65 E CB 0.375 30.026 29.700 -0.083 0.000 0.967 65 E HN 0.316 nan 8.360 nan 0.000 0.435 66 K N 3.191 123.554 120.400 -0.061 0.000 2.444 66 K HA 0.277 4.618 4.320 0.035 0.000 0.252 66 K C 0.566 177.145 176.600 -0.036 0.000 0.993 66 K CA -0.941 55.322 56.287 -0.040 0.000 0.847 66 K CB 1.486 33.969 32.500 -0.028 0.000 1.340 66 K HN 0.333 nan 8.250 nan 0.000 0.446 67 K N 0.135 120.526 120.400 -0.015 0.000 2.147 67 K HA -0.020 4.321 4.320 0.035 0.000 0.205 67 K C 0.560 177.173 176.600 0.022 0.000 1.049 67 K CA 1.021 57.308 56.287 -0.001 0.000 0.936 67 K CB 0.050 32.554 32.500 0.008 0.000 0.722 67 K HN 0.140 nan 8.250 nan 0.000 0.446 68 V N 4.267 124.200 119.914 0.031 0.000 2.315 68 V HA 0.132 4.273 4.120 0.035 0.000 0.265 68 V C -2.327 173.808 176.094 0.068 0.000 1.019 68 V CA -1.888 60.456 62.300 0.074 0.000 0.824 68 V CB 0.976 32.852 31.823 0.089 0.000 1.072 68 V HN 0.120 nan 8.190 nan 0.000 0.448 69 P HA -0.044 nan 4.420 nan 0.000 0.267 69 P C 0.174 177.477 177.300 0.005 0.000 1.175 69 P CA 0.581 63.602 63.100 -0.132 0.000 0.763 69 P CB 1.070 32.493 31.700 -0.461 0.000 0.795 70 E N 1.314 121.488 120.200 -0.043 0.000 2.490 70 E HA 0.169 4.540 4.350 0.035 0.000 0.209 70 E C 0.330 176.961 176.600 0.052 0.000 0.971 70 E CA 0.112 56.552 56.400 0.065 0.000 0.988 70 E CB 0.411 30.131 29.700 0.035 0.000 1.029 70 E HN 0.440 nan 8.360 nan 0.000 0.496 71 L N 1.066 122.204 121.223 -0.142 0.000 2.325 71 L HA 0.454 4.815 4.340 0.035 0.000 0.281 71 L C -1.078 175.588 176.870 -0.340 0.000 1.004 71 L CA -0.807 53.925 54.840 -0.180 0.000 0.823 71 L CB 0.993 42.891 42.059 -0.269 0.000 1.236 71 L HN -0.043 nan 8.230 nan 0.000 0.415 72 W N 3.554 124.731 121.300 -0.205 0.000 2.850 72 W HA 0.677 5.354 4.660 0.029 0.000 0.349 72 W C -1.012 175.255 176.519 -0.420 0.000 1.133 72 W CA -0.608 56.521 57.345 -0.359 0.000 1.117 72 W CB 1.586 30.696 29.460 -0.584 0.000 1.442 72 W HN 0.103 nan 8.180 nan 0.000 0.575 73 L N 2.332 123.400 121.223 -0.258 0.000 2.471 73 L HA 0.414 4.775 4.340 0.035 0.000 0.263 73 L C -1.784 174.909 176.870 -0.295 0.000 0.985 73 L CA -0.765 53.950 54.840 -0.210 0.000 0.868 73 L CB 0.312 42.323 42.059 -0.080 0.000 1.203 73 L HN 0.325 nan 8.230 nan 0.000 0.429 74 Y N 2.446 122.682 120.300 -0.107 0.000 2.504 74 Y HA 0.502 5.071 4.550 0.031 0.000 0.339 74 Y C 0.714 176.586 175.900 -0.048 0.000 0.974 74 Y CA -0.662 57.303 58.100 -0.225 0.000 1.232 74 Y CB 1.282 39.129 38.460 -1.021 0.000 1.108 74 Y HN 0.539 nan 8.280 nan 0.000 0.509 75 T N 0.219 114.901 114.554 0.214 0.000 2.779 75 T HA 0.391 4.763 4.350 0.035 0.000 0.280 75 T C -0.652 174.196 174.700 0.247 0.000 0.987 75 T CA -0.970 61.295 62.100 0.275 0.000 0.966 75 T CB 1.562 70.645 68.868 0.358 0.000 0.933 75 T HN 0.643 nan 8.240 nan 0.000 0.442 76 E N 3.513 123.848 120.200 0.225 0.000 2.174 76 E HA 0.471 4.842 4.350 0.035 0.000 0.282 76 E C -0.930 175.704 176.600 0.057 0.000 0.992 76 E CA -0.820 55.670 56.400 0.149 0.000 0.803 76 E CB 0.746 30.541 29.700 0.159 0.000 1.090 76 E HN 0.670 nan 8.360 nan 0.000 0.396 77 L N 5.026 126.263 121.223 0.024 0.000 2.280 77 L HA 0.433 4.794 4.340 0.035 0.000 0.287 77 L C 0.070 176.895 176.870 -0.076 0.000 1.023 77 L CA -0.539 54.277 54.840 -0.040 0.000 0.819 77 L CB 1.154 43.212 42.059 -0.001 0.000 1.212 77 L HN 0.365 nan 8.230 nan 0.000 0.420 78 K N 2.936 123.251 120.400 -0.140 0.000 2.367 78 K HA 0.431 4.772 4.320 0.035 0.000 0.263 78 K C -0.576 175.920 176.600 -0.174 0.000 1.000 78 K CA -0.357 55.850 56.287 -0.133 0.000 0.891 78 K CB 1.546 33.978 32.500 -0.115 0.000 1.117 78 K HN 0.678 nan 8.250 nan 0.000 0.443 79 T N 0.394 114.869 114.554 -0.132 0.000 2.856 79 T HA 0.327 4.699 4.350 0.035 0.000 0.283 79 T C 1.050 175.695 174.700 -0.092 0.000 1.008 79 T CA -0.901 61.122 62.100 -0.129 0.000 0.997 79 T CB 1.619 70.415 68.868 -0.120 0.000 0.992 79 T HN 0.588 nan 8.240 nan 0.000 0.454 80 R N 0.978 121.426 120.500 -0.086 0.000 2.204 80 R HA -0.134 4.227 4.340 0.035 0.000 0.253 80 R C 1.947 178.216 176.300 -0.052 0.000 1.172 80 R CA 2.009 58.071 56.100 -0.064 0.000 0.994 80 R CB -0.835 29.432 30.300 -0.056 0.000 0.874 80 R HN 0.714 nan 8.270 nan 0.000 0.462 81 T N -0.455 114.067 114.554 -0.054 0.000 2.671 81 T HA -0.021 4.350 4.350 0.035 0.000 0.250 81 T C 1.166 175.841 174.700 -0.040 0.000 1.068 81 T CA 1.133 63.207 62.100 -0.044 0.000 1.177 81 T CB 0.068 68.910 68.868 -0.044 0.000 0.876 81 T HN 0.179 nan 8.240 nan 0.000 0.405 82 S N -0.565 115.108 115.700 -0.045 0.000 2.971 82 S HA 0.711 5.203 4.470 0.035 0.000 0.320 82 S C -1.448 173.124 174.600 -0.046 0.000 1.111 82 S CA -0.164 58.013 58.200 -0.038 0.000 0.870 82 S CB 1.474 64.656 63.200 -0.029 0.000 1.331 82 S HN 0.654 nan 8.310 nan 0.000 0.635 83 S N -0.121 115.558 115.700 -0.036 0.000 2.615 83 S HA 0.655 5.146 4.470 0.035 0.000 0.268 83 S C -1.256 173.334 174.600 -0.018 0.000 1.146 83 S CA -0.696 57.482 58.200 -0.036 0.000 0.818 83 S CB 0.308 63.487 63.200 -0.035 0.000 1.111 83 S HN 1.342 nan 8.310 nan 0.000 0.465 84 I N -1.882 118.683 120.570 -0.008 0.000 3.095 84 I HA 0.849 5.040 4.170 0.035 0.000 0.310 84 I C -1.264 174.878 176.117 0.041 0.000 1.196 84 I CA -0.892 60.421 61.300 0.023 0.000 0.985 84 I CB 2.240 40.259 38.000 0.032 0.000 1.250 84 I HN 0.581 nan 8.210 nan 0.000 0.446 85 T N 4.194 118.770 114.554 0.036 0.000 2.815 85 T HA 0.535 4.906 4.350 0.035 0.000 0.289 85 T C -0.264 174.559 174.700 0.205 0.000 1.000 85 T CA -0.423 61.742 62.100 0.109 0.000 0.958 85 T CB 1.059 69.987 68.868 0.100 0.000 0.944 85 T HN 0.353 nan 8.240 nan 0.000 0.442 86 L N 2.510 123.895 121.223 0.271 0.000 2.371 86 L HA 0.641 5.003 4.340 0.035 0.000 0.272 86 L C 0.543 177.655 176.870 0.404 0.000 1.124 86 L CA -0.775 54.263 54.840 0.329 0.000 0.816 86 L CB 0.730 42.934 42.059 0.243 0.000 1.129 86 L HN 0.658 nan 8.230 nan 0.000 0.448 87 A N 5.788 128.880 122.820 0.453 0.000 2.328 87 A HA 0.676 5.017 4.320 0.035 0.000 0.318 87 A C -0.540 177.270 177.584 0.375 0.000 1.347 87 A CA -0.359 51.906 52.037 0.380 0.000 0.842 87 A CB 0.108 19.327 19.000 0.364 0.000 1.148 87 A HN 0.639 nan 8.150 nan 0.000 0.499 88 I N 3.786 124.496 120.570 0.233 0.000 2.382 88 I HA 0.286 4.477 4.170 0.035 0.000 0.285 88 I C 0.394 176.458 176.117 -0.089 0.000 1.007 88 I CA -0.713 60.650 61.300 0.106 0.000 1.142 88 I CB 1.550 39.572 38.000 0.038 0.000 1.289 88 I HN 0.769 nan 8.210 nan 0.000 0.453 89 R N 6.096 126.410 120.500 -0.309 0.000 2.421 89 R HA 0.257 4.618 4.340 0.035 0.000 0.305 89 R C 0.679 176.775 176.300 -0.340 0.000 1.039 89 R CA -0.470 55.196 56.100 -0.725 0.000 1.003 89 R CB 0.721 30.571 30.300 -0.749 0.000 0.959 89 R HN 0.635 nan 8.270 nan 0.000 0.427 90 M N 2.374 121.769 119.600 -0.343 0.000 2.255 90 M HA -0.260 4.241 4.480 0.035 0.000 0.260 90 M C 1.374 177.620 176.300 -0.091 0.000 1.069 90 M CA 2.578 57.776 55.300 -0.170 0.000 1.089 90 M CB -0.871 31.632 32.600 -0.161 0.000 1.269 90 M HN 0.805 nan 8.290 nan 0.000 0.434 91 D N 1.056 121.385 120.400 -0.117 0.000 2.347 91 D HA -0.269 4.393 4.640 0.035 0.000 0.189 91 D C 0.763 177.114 176.300 0.084 0.000 1.020 91 D CA 2.452 56.432 54.000 -0.033 0.000 0.875 91 D CB -1.221 39.533 40.800 -0.076 0.000 0.928 91 D HN 0.630 nan 8.370 nan 0.000 0.454 92 N N -0.701 118.056 118.700 0.095 0.000 2.351 92 N HA 0.221 4.982 4.740 0.035 0.000 0.254 92 N C 0.037 175.645 175.510 0.163 0.000 1.241 92 N CA -0.382 52.847 53.050 0.299 0.000 0.883 92 N CB 0.040 38.678 38.487 0.251 0.000 1.202 92 N HN 0.191 nan 8.380 nan 0.000 0.512 93 L N 0.208 121.451 121.223 0.033 0.000 3.829 93 L HA -0.303 4.058 4.340 0.035 0.000 0.440 93 L C -1.040 175.834 176.870 0.007 0.000 1.192 93 L CA 0.731 55.536 54.840 -0.059 0.000 0.848 93 L CB -1.366 40.571 42.059 -0.203 0.000 1.744 93 L HN 0.567 nan 8.230 nan 0.000 0.920 94 Y N 0.106 120.369 120.300 -0.061 0.000 2.331 94 Y HA 0.545 5.115 4.550 0.034 0.000 0.334 94 Y C -0.157 175.793 175.900 0.084 0.000 0.960 94 Y CA -1.411 56.691 58.100 0.003 0.000 1.130 94 Y CB 1.442 39.913 38.460 0.019 0.000 1.164 94 Y HN 0.069 nan 8.280 nan 0.000 0.458 95 L N 7.451 128.445 121.223 -0.381 0.000 2.597 95 L HA 0.116 4.477 4.340 0.035 0.000 0.271 95 L C -0.065 176.822 176.870 0.030 0.000 1.157 95 L CA 0.541 55.337 54.840 -0.074 0.000 0.928 95 L CB 0.603 42.705 42.059 0.071 0.000 1.216 95 L HN 0.851 nan 8.230 nan 0.000 0.481 96 V N 4.955 125.049 119.914 0.300 0.000 2.379 96 V HA 0.345 4.486 4.120 0.035 0.000 0.243 96 V C 1.252 177.552 176.094 0.342 0.000 1.035 96 V CA 1.364 63.942 62.300 0.464 0.000 1.035 96 V CB -0.553 31.627 31.823 0.596 0.000 0.673 96 V HN 0.992 nan 8.190 nan 0.000 0.457 97 G N -0.921 108.044 108.800 0.275 0.000 2.578 97 G HA2 0.552 4.533 3.960 0.035 0.000 0.302 97 G HA3 0.552 4.533 3.960 0.035 0.000 0.302 97 G C -1.747 173.412 174.900 0.432 0.000 1.243 97 G CA -0.029 45.181 45.100 0.183 0.000 0.843 97 G HN 0.375 nan 8.290 nan 0.000 0.486 98 F N -1.541 118.603 119.950 0.324 0.000 2.719 98 F HA 0.842 5.389 4.527 0.034 0.000 0.309 98 F C -1.010 174.692 175.800 -0.163 0.000 1.138 98 F CA -1.347 56.758 58.000 0.174 0.000 0.943 98 F CB 1.781 40.813 39.000 0.052 0.000 1.304 98 F HN 0.615 nan 8.300 nan 0.000 0.445 99 R N 1.956 122.080 120.500 -0.627 0.000 2.338 99 R HA 0.582 4.943 4.340 0.035 0.000 0.317 99 R C -0.392 175.721 176.300 -0.311 0.000 0.968 99 R CA -0.220 55.240 56.100 -1.067 0.000 0.849 99 R CB 1.568 30.704 30.300 -1.941 0.000 1.128 99 R HN 1.032 nan 8.270 nan 0.000 0.448 100 T N 1.252 115.692 114.554 -0.191 0.000 2.816 100 T HA 0.279 4.651 4.350 0.035 0.000 0.282 100 T C -1.845 172.802 174.700 -0.088 0.000 0.993 100 T CA -1.540 60.563 62.100 0.007 0.000 0.994 100 T CB 1.236 70.165 68.868 0.101 0.000 1.025 100 T HN 0.416 nan 8.240 nan 0.000 0.529 101 P HA 0.172 nan 4.420 nan 0.000 0.237 101 P C 1.227 178.495 177.300 -0.054 0.000 1.178 101 P CA 0.390 63.461 63.100 -0.049 0.000 0.766 101 P CB -0.234 31.451 31.700 -0.025 0.000 0.876 102 G N -1.227 107.541 108.800 -0.052 0.000 3.042 102 G HA2 0.313 4.294 3.960 0.035 0.000 0.212 102 G HA3 0.313 4.294 3.960 0.035 0.000 0.212 102 G C 1.031 175.881 174.900 -0.084 0.000 1.166 102 G CA 0.264 45.333 45.100 -0.051 0.000 0.767 102 G HN 0.331 nan 8.290 nan 0.000 0.546 103 G N -1.037 107.683 108.800 -0.134 0.000 2.132 103 G HA2 -0.215 3.766 3.960 0.035 0.000 0.234 103 G HA3 -0.215 3.766 3.960 0.035 0.000 0.234 103 G C 0.079 174.845 174.900 -0.224 0.000 0.989 103 G CA 0.058 45.058 45.100 -0.167 0.000 0.676 103 G HN 0.696 nan 8.290 nan 0.000 0.522 104 V N 0.022 119.775 119.914 -0.268 0.000 2.439 104 V HA 0.652 4.793 4.120 0.035 0.000 0.282 104 V C 0.187 175.975 176.094 -0.511 0.000 1.039 104 V CA -0.593 61.502 62.300 -0.341 0.000 0.913 104 V CB 1.058 32.698 31.823 -0.305 0.000 0.983 104 V HN 0.283 nan 8.190 nan 0.000 0.460 105 W N 3.458 124.464 121.300 -0.491 0.000 2.433 105 W HA 0.570 5.251 4.660 0.036 0.000 0.315 105 W C -0.802 175.276 176.519 -0.735 0.000 1.087 105 W CA -0.329 56.722 57.345 -0.490 0.000 1.205 105 W CB 1.417 30.656 29.460 -0.369 0.000 1.288 105 W HN 0.539 nan 8.180 nan 0.000 0.504 106 W N 3.201 124.273 121.300 -0.379 0.000 2.471 106 W HA 0.372 5.053 4.660 0.035 0.000 0.318 106 W C -0.309 176.012 176.519 -0.331 0.000 1.034 106 W CA -0.857 56.209 57.345 -0.466 0.000 1.224 106 W CB 1.325 30.279 29.460 -0.844 0.000 1.335 106 W HN 0.162 nan 8.180 nan 0.000 0.452 107 E N 3.532 123.736 120.200 0.006 0.000 2.176 107 E HA 0.344 4.716 4.350 0.035 0.000 0.267 107 E C -0.833 175.895 176.600 0.215 0.000 0.893 107 E CA -0.882 55.547 56.400 0.048 0.000 0.761 107 E CB 1.065 30.744 29.700 -0.034 0.000 1.133 107 E HN 0.323 nan 8.360 nan 0.000 0.409 108 F N 3.108 123.208 119.950 0.249 0.000 2.623 108 F HA 0.199 4.747 4.527 0.034 0.000 0.386 108 F C 1.384 177.402 175.800 0.363 0.000 1.068 108 F CA 1.920 60.056 58.000 0.227 0.000 1.265 108 F CB 0.596 39.740 39.000 0.241 0.000 1.026 108 F HN 0.761 nan 8.300 nan 0.000 0.568 109 G N 3.042 112.121 108.800 0.464 0.000 2.315 109 G HA2 0.196 4.178 3.960 0.035 0.000 0.296 109 G HA3 0.196 4.178 3.960 0.035 0.000 0.296 109 G C -1.722 173.145 174.900 -0.055 0.000 1.289 109 G CA -0.727 44.487 45.100 0.191 0.000 0.996 109 G HN 0.715 nan 8.290 nan 0.000 0.487 110 K N -0.724 119.255 120.400 -0.702 0.000 2.430 110 K HA 0.615 4.956 4.320 0.035 0.000 0.268 110 K C -1.483 174.222 176.600 -1.493 0.000 1.043 110 K CA -0.949 54.900 56.287 -0.730 0.000 0.899 110 K CB 1.496 33.807 32.500 -0.313 0.000 1.472 110 K HN 0.385 nan 8.250 nan 0.000 0.451 111 D N -0.038 119.886 120.400 -0.794 0.000 2.458 111 D HA 0.229 4.890 4.640 0.035 0.000 0.243 111 D C 0.994 177.055 176.300 -0.399 0.000 1.146 111 D CA 1.985 55.678 54.000 -0.512 0.000 0.877 111 D CB 0.939 41.679 40.800 -0.099 0.000 1.176 111 D HN 0.862 nan 8.370 nan 0.000 0.461 112 G N 2.900 111.539 108.800 -0.269 0.000 2.391 112 G HA2 -0.205 3.776 3.960 0.035 0.000 0.204 112 G HA3 -0.205 3.776 3.960 0.035 0.000 0.204 112 G C 0.174 174.976 174.900 -0.164 0.000 1.012 112 G CA -0.394 44.610 45.100 -0.160 0.000 0.651 112 G HN 0.495 nan 8.290 nan 0.000 0.494 113 D N 1.321 121.483 120.400 -0.398 0.000 2.371 113 D HA 0.526 5.188 4.640 0.035 0.000 0.242 113 D C 0.357 176.735 176.300 0.129 0.000 1.218 113 D CA 0.584 54.418 54.000 -0.276 0.000 0.945 113 D CB 0.745 41.169 40.800 -0.628 0.000 1.137 113 D HN 0.092 nan 8.370 nan 0.000 0.464 114 T N 0.704 115.391 114.554 0.222 0.000 2.743 114 T HA 0.186 4.558 4.350 0.035 0.000 0.293 114 T C -0.106 174.791 174.700 0.330 0.000 0.945 114 T CA -0.347 61.920 62.100 0.278 0.000 1.030 114 T CB 0.056 69.023 68.868 0.165 0.000 0.912 114 T HN 0.183 nan 8.240 nan 0.000 0.483 115 H N 2.009 121.212 119.070 0.222 0.000 2.848 115 H HA 0.153 4.730 4.556 0.035 0.000 0.341 115 H C 1.035 176.361 175.328 -0.002 0.000 1.060 115 H CA -0.048 55.949 56.048 -0.085 0.000 1.444 115 H CB 0.648 30.220 29.762 -0.317 0.000 1.446 115 H HN 0.494 nan 8.280 nan 0.000 0.583 116 L N 2.509 123.816 121.223 0.141 0.000 2.515 116 L HA 0.179 4.540 4.340 0.035 0.000 0.223 116 L C 0.113 176.989 176.870 0.010 0.000 1.079 116 L CA 0.223 55.174 54.840 0.186 0.000 0.857 116 L CB 0.221 42.507 42.059 0.378 0.000 1.050 116 L HN 0.405 nan 8.230 nan 0.000 0.476 117 L N -0.381 120.743 121.223 -0.164 0.000 2.399 117 L HA 0.441 4.802 4.340 0.035 0.000 0.266 117 L C 0.734 177.313 176.870 -0.484 0.000 1.114 117 L CA -0.430 54.111 54.840 -0.497 0.000 0.804 117 L CB 0.960 42.648 42.059 -0.619 0.000 1.146 117 L HN -0.069 nan 8.230 nan 0.000 0.451 118 G N -0.962 107.478 108.800 -0.599 0.000 2.568 118 G HA2 0.369 4.350 3.960 0.035 0.000 0.293 118 G HA3 0.369 4.350 3.960 0.035 0.000 0.293 118 G C -0.702 173.908 174.900 -0.484 0.000 1.347 118 G CA -0.351 44.478 45.100 -0.451 0.000 1.039 118 G HN 0.729 nan 8.290 nan 0.000 0.523 119 D N -0.496 119.715 120.400 -0.314 0.000 2.718 119 D HA -0.172 4.489 4.640 0.035 0.000 0.242 119 D C 0.073 176.247 176.300 -0.210 0.000 1.123 119 D CA 1.109 54.984 54.000 -0.210 0.000 0.690 119 D CB -1.684 39.050 40.800 -0.111 0.000 1.059 119 D HN 0.715 nan 8.370 nan 0.000 0.429 120 N N -1.207 117.332 118.700 -0.270 0.000 2.629 120 N HA -0.169 4.592 4.740 0.035 0.000 0.278 120 N C -2.325 172.952 175.510 -0.389 0.000 1.102 120 N CA 0.191 53.053 53.050 -0.313 0.000 0.759 120 N CB -0.186 38.171 38.487 -0.216 0.000 0.911 120 N HN 0.315 nan 8.380 nan 0.000 0.553 121 P HA 0.218 nan 4.420 nan 0.000 0.279 121 P C -0.483 176.417 177.300 -0.667 0.000 1.239 121 P CA 0.003 62.753 63.100 -0.585 0.000 0.789 121 P CB 0.962 32.294 31.700 -0.614 0.000 0.933 122 R N 2.215 122.382 120.500 -0.556 0.000 2.393 122 R HA 0.333 4.694 4.340 0.035 0.000 0.310 122 R C -0.406 175.777 176.300 -0.195 0.000 0.968 122 R CA -0.291 55.526 56.100 -0.471 0.000 0.867 122 R CB 0.570 30.381 30.300 -0.814 0.000 1.124 122 R HN 0.500 nan 8.270 nan 0.000 0.450 123 W N 3.432 124.812 121.300 0.133 0.000 2.170 123 W HA 0.019 4.700 4.660 0.036 0.000 0.342 123 W C 0.974 177.634 176.519 0.235 0.000 1.294 123 W CA -0.300 57.132 57.345 0.145 0.000 1.246 123 W CB 0.337 29.844 29.460 0.079 0.000 1.156 123 W HN 0.515 nan 8.180 nan 0.000 0.572 124 L N 2.347 123.795 121.223 0.374 0.000 2.307 124 L HA 0.140 4.501 4.340 0.035 0.000 0.211 124 L C 1.977 178.771 176.870 -0.127 0.000 1.099 124 L CA 1.095 55.945 54.840 0.017 0.000 0.816 124 L CB -0.441 41.309 42.059 -0.516 0.000 0.952 124 L HN 0.962 nan 8.230 nan 0.000 0.455 125 G N 0.115 108.926 108.800 0.018 0.000 2.176 125 G HA2 -0.278 3.703 3.960 0.035 0.000 0.232 125 G HA3 -0.278 3.703 3.960 0.035 0.000 0.232 125 G C 0.074 175.082 174.900 0.180 0.000 0.986 125 G CA 0.102 45.261 45.100 0.098 0.000 0.643 125 G HN 0.289 nan 8.290 nan 0.000 0.522 126 F N -1.412 118.679 119.950 0.236 0.000 2.665 126 F HA 0.754 5.302 4.527 0.035 0.000 0.308 126 F C 0.331 176.301 175.800 0.283 0.000 1.112 126 F CA -1.383 56.736 58.000 0.199 0.000 0.972 126 F CB 0.401 39.505 39.000 0.173 0.000 1.295 126 F HN 0.488 nan 8.300 nan 0.000 0.440 127 G N -0.173 108.843 108.800 0.360 0.000 2.634 127 G HA2 0.423 4.404 3.960 0.035 0.000 0.255 127 G HA3 0.423 4.404 3.960 0.035 0.000 0.255 127 G C 0.364 175.125 174.900 -0.233 0.000 1.205 127 G CA -0.412 44.783 45.100 0.157 0.000 0.884 127 G HN 1.381 nan 8.290 nan 0.000 0.549 128 G N -0.300 108.087 108.800 -0.687 0.000 3.959 128 G HA2 0.373 4.354 3.960 0.035 0.000 0.298 128 G HA3 0.373 4.354 3.960 0.035 0.000 0.298 128 G C 0.604 175.192 174.900 -0.520 0.000 1.211 128 G CA -0.476 43.698 45.100 -1.544 0.000 1.001 128 G HN 0.474 nan 8.290 nan 0.000 0.561 129 R N -1.135 119.222 120.500 -0.238 0.000 2.607 129 R HA 0.381 4.742 4.340 0.035 0.000 0.261 129 R C 0.391 176.578 176.300 -0.189 0.000 1.051 129 R CA -0.798 55.227 56.100 -0.125 0.000 1.110 129 R CB 0.799 31.104 30.300 0.008 0.000 1.158 129 R HN 0.174 nan 8.270 nan 0.000 0.543 130 Y N 0.592 120.900 120.300 0.013 0.000 2.293 130 Y HA -0.197 4.374 4.550 0.035 0.000 0.291 130 Y C 2.401 178.298 175.900 -0.004 0.000 1.137 130 Y CA 1.310 59.413 58.100 0.005 0.000 1.202 130 Y CB -0.121 38.351 38.460 0.020 0.000 0.990 130 Y HN 0.607 nan 8.280 nan 0.000 0.537 131 Q N 0.075 119.956 119.800 0.135 0.000 2.096 131 Q HA -0.219 4.142 4.340 0.035 0.000 0.204 131 Q C 1.371 177.396 176.000 0.042 0.000 0.982 131 Q CA 1.833 57.684 55.803 0.079 0.000 0.850 131 Q CB -0.027 28.748 28.738 0.061 0.000 0.901 131 Q HN 0.524 nan 8.270 nan 0.000 0.422 132 D N -0.280 120.132 120.400 0.021 0.000 2.194 132 D HA -0.073 4.588 4.640 0.035 0.000 0.204 132 D C 1.875 178.144 176.300 -0.053 0.000 0.964 132 D CA 0.811 54.815 54.000 0.007 0.000 0.846 132 D CB 0.090 40.919 40.800 0.049 0.000 0.962 132 D HN 0.296 nan 8.370 nan 0.000 0.490 133 L N 0.498 121.691 121.223 -0.050 0.000 2.249 133 L HA 0.147 4.508 4.340 0.035 0.000 0.207 133 L C 2.097 178.949 176.870 -0.030 0.000 1.090 133 L CA 0.624 55.418 54.840 -0.076 0.000 0.802 133 L CB -0.049 41.994 42.059 -0.028 0.000 0.947 133 L HN 0.023 nan 8.230 nan 0.000 0.453 134 I N -4.491 116.098 120.570 0.033 0.000 4.160 134 I HA 0.519 4.710 4.170 0.035 0.000 0.325 134 I C 1.099 177.233 176.117 0.028 0.000 1.455 134 I CA 0.023 61.345 61.300 0.036 0.000 1.142 134 I CB 0.191 38.236 38.000 0.076 0.000 1.262 134 I HN 0.146 nan 8.210 nan 0.000 0.483 135 G N 4.248 113.062 108.800 0.024 0.000 2.602 135 G HA2 -0.444 3.537 3.960 0.035 0.000 0.310 135 G HA3 -0.444 3.537 3.960 0.035 0.000 0.310 135 G C 0.244 175.162 174.900 0.030 0.000 1.183 135 G CA 1.069 46.182 45.100 0.021 0.000 0.979 135 G HN 0.798 nan 8.290 nan 0.000 0.545 136 N N 0.556 119.266 118.700 0.017 0.000 2.275 136 N HA 0.324 5.085 4.740 0.035 0.000 0.236 136 N C 0.285 175.795 175.510 0.001 0.000 1.154 136 N CA 0.105 53.162 53.050 0.012 0.000 0.866 136 N CB 0.629 39.120 38.487 0.007 0.000 1.093 136 N HN 0.690 nan 8.380 nan 0.000 0.515 137 K N 0.191 120.592 120.400 0.002 0.000 2.202 137 K HA 0.370 4.712 4.320 0.035 0.000 0.264 137 K C 0.634 177.217 176.600 -0.029 0.000 1.010 137 K CA -0.475 55.806 56.287 -0.010 0.000 0.940 137 K CB 0.797 33.295 32.500 -0.003 0.000 0.983 137 K HN 0.298 nan 8.250 nan 0.000 0.475 138 G N 0.910 109.685 108.800 -0.043 0.000 2.507 138 G HA2 0.176 4.158 3.960 0.035 0.000 0.271 138 G HA3 0.176 4.158 3.960 0.035 0.000 0.271 138 G C 0.666 175.509 174.900 -0.096 0.000 1.189 138 G CA -0.574 44.481 45.100 -0.075 0.000 0.859 138 G HN 0.392 nan 8.290 nan 0.000 0.542 139 L N 0.659 121.787 121.223 -0.159 0.000 2.362 139 L HA -0.003 4.358 4.340 0.035 0.000 0.219 139 L C 2.882 179.698 176.870 -0.090 0.000 1.134 139 L CA 1.233 55.972 54.840 -0.168 0.000 0.807 139 L CB -0.277 41.612 42.059 -0.283 0.000 0.927 139 L HN 0.774 nan 8.230 nan 0.000 0.447 140 E N -0.785 119.369 120.200 -0.076 0.000 2.338 140 E HA -0.176 4.196 4.350 0.035 0.000 0.197 140 E C 1.488 178.070 176.600 -0.031 0.000 1.007 140 E CA 1.424 57.795 56.400 -0.049 0.000 0.849 140 E CB -0.793 28.880 29.700 -0.044 0.000 0.774 140 E HN 0.543 nan 8.360 nan 0.000 0.506 141 T N -1.179 113.357 114.554 -0.030 0.000 3.252 141 T HA 0.229 4.600 4.350 0.035 0.000 0.250 141 T C 0.561 175.256 174.700 -0.007 0.000 1.123 141 T CA -0.307 61.783 62.100 -0.017 0.000 1.006 141 T CB -0.035 68.823 68.868 -0.016 0.000 0.992 141 T HN -0.057 nan 8.240 nan 0.000 0.547 142 V N 2.952 122.863 119.914 -0.005 0.000 2.311 142 V HA 0.295 4.436 4.120 0.035 0.000 0.275 142 V C 0.290 176.391 176.094 0.011 0.000 1.022 142 V CA -0.745 61.562 62.300 0.012 0.000 0.830 142 V CB 0.756 32.599 31.823 0.034 0.000 1.012 142 V HN 0.462 nan 8.190 nan 0.000 0.452 143 T N 7.634 122.192 114.554 0.008 0.000 2.870 143 T HA 0.532 4.904 4.350 0.035 0.000 0.300 143 T C 0.021 174.726 174.700 0.008 0.000 0.989 143 T CA 0.107 62.210 62.100 0.004 0.000 1.139 143 T CB 0.523 69.389 68.868 -0.002 0.000 0.920 143 T HN 0.488 nan 8.240 nan 0.000 0.537 144 M N 1.439 121.043 119.600 0.007 0.000 2.775 144 M HA 0.762 5.263 4.480 0.035 0.000 0.296 144 M C 0.376 176.668 176.300 -0.014 0.000 1.248 144 M CA -0.757 54.552 55.300 0.015 0.000 0.800 144 M CB 2.581 35.201 32.600 0.034 0.000 1.765 144 M HN 0.905 nan 8.290 nan 0.000 0.472 145 G N 0.080 108.872 108.800 -0.014 0.000 2.339 145 G HA2 -0.004 3.977 3.960 0.035 0.000 0.381 145 G HA3 -0.004 3.977 3.960 0.035 0.000 0.381 145 G C -0.493 174.126 174.900 -0.469 0.000 1.400 145 G CA -0.504 44.472 45.100 -0.207 0.000 1.002 145 G HN 0.822 nan 8.290 nan 0.000 0.633 146 R N -0.009 119.741 120.500 -1.250 0.000 2.096 146 R HA -0.060 4.301 4.340 0.035 0.000 0.240 146 R C 2.948 179.013 176.300 -0.392 0.000 1.139 146 R CA 2.898 58.398 56.100 -1.001 0.000 0.952 146 R CB -0.501 29.162 30.300 -1.063 0.000 0.854 146 R HN 0.968 nan 8.270 nan 0.000 0.436 147 A N 1.095 123.720 122.820 -0.326 0.000 1.877 147 A HA -0.160 4.181 4.320 0.035 0.000 0.216 147 A C 1.941 179.442 177.584 -0.137 0.000 1.186 147 A CA 1.510 53.431 52.037 -0.194 0.000 0.620 147 A CB -0.430 18.470 19.000 -0.166 0.000 0.822 147 A HN 0.356 nan 8.150 nan 0.000 0.443 148 E N -0.680 119.446 120.200 -0.123 0.000 2.110 148 E HA -0.215 4.156 4.350 0.035 0.000 0.193 148 E C 1.981 178.557 176.600 -0.041 0.000 0.988 148 E CA 1.396 57.756 56.400 -0.067 0.000 0.804 148 E CB -0.448 29.227 29.700 -0.043 0.000 0.745 148 E HN 0.776 nan 8.360 nan 0.000 0.458 149 M N 0.443 120.028 119.600 -0.025 0.000 2.132 149 M HA -0.146 4.355 4.480 0.035 0.000 0.263 149 M C 2.052 178.335 176.300 -0.028 0.000 1.065 149 M CA 1.490 56.807 55.300 0.029 0.000 1.122 149 M CB -0.110 32.583 32.600 0.154 0.000 1.365 149 M HN -0.035 nan 8.290 nan 0.000 0.411 150 T N 0.820 115.331 114.554 -0.072 0.000 2.622 150 T HA -0.172 4.199 4.350 0.035 0.000 0.266 150 T C 1.752 176.405 174.700 -0.078 0.000 1.047 150 T CA 1.788 63.832 62.100 -0.093 0.000 1.159 150 T CB -0.368 68.432 68.868 -0.113 0.000 0.863 150 T HN 0.467 nan 8.240 nan 0.000 0.422 151 R N 0.856 121.312 120.500 -0.073 0.000 2.105 151 R HA -0.025 4.336 4.340 0.035 0.000 0.239 151 R C 2.762 179.023 176.300 -0.064 0.000 1.135 151 R CA 1.242 57.303 56.100 -0.064 0.000 0.967 151 R CB -0.480 29.785 30.300 -0.058 0.000 0.861 151 R HN 0.383 nan 8.270 nan 0.000 0.442 152 A N 0.626 123.409 122.820 -0.062 0.000 1.898 152 A HA -0.103 4.238 4.320 0.035 0.000 0.216 152 A C 2.356 179.874 177.584 -0.110 0.000 1.181 152 A CA 1.337 53.328 52.037 -0.075 0.000 0.620 152 A CB -0.433 18.537 19.000 -0.051 0.000 0.819 152 A HN 0.100 nan 8.150 nan 0.000 0.442 153 V N 0.683 120.540 119.914 -0.094 0.000 2.244 153 V HA -0.297 3.844 4.120 0.035 0.000 0.244 153 V C 2.164 178.204 176.094 -0.090 0.000 1.042 153 V CA 2.235 64.472 62.300 -0.106 0.000 1.006 153 V CB -1.345 30.429 31.823 -0.082 0.000 0.641 153 V HN 0.650 nan 8.190 nan 0.000 0.446 154 N N 0.102 118.759 118.700 -0.072 0.000 2.069 154 N HA -0.258 4.503 4.740 0.035 0.000 0.196 154 N C 1.639 177.119 175.510 -0.050 0.000 1.024 154 N CA 1.821 54.837 53.050 -0.056 0.000 0.869 154 N CB -0.216 38.238 38.487 -0.054 0.000 1.035 154 N HN 0.525 nan 8.380 nan 0.000 0.434 155 D N 0.834 121.198 120.400 -0.061 0.000 2.084 155 D HA -0.080 4.581 4.640 0.035 0.000 0.196 155 D C 2.153 178.415 176.300 -0.064 0.000 0.985 155 D CA 0.793 54.760 54.000 -0.056 0.000 0.826 155 D CB -0.155 40.609 40.800 -0.060 0.000 0.978 155 D HN 0.224 nan 8.370 nan 0.000 0.456 156 L N 0.964 122.116 121.223 -0.117 0.000 2.079 156 L HA -0.178 4.183 4.340 0.035 0.000 0.210 156 L C 2.560 179.434 176.870 0.007 0.000 1.081 156 L CA 0.961 55.699 54.840 -0.171 0.000 0.752 156 L CB -0.340 41.426 42.059 -0.488 0.000 0.896 156 L HN -0.027 nan 8.230 nan 0.000 0.433 157 A N -0.246 122.574 122.820 0.000 0.000 2.070 157 A HA -0.189 4.153 4.320 0.035 0.000 0.220 157 A C 2.275 179.905 177.584 0.078 0.000 1.159 157 A CA 1.411 53.486 52.037 0.063 0.000 0.656 157 A CB -0.248 18.758 19.000 0.011 0.000 0.800 157 A HN 0.362 nan 8.150 nan 0.000 0.453 158 K N -0.126 120.302 120.400 0.046 0.000 2.137 158 K HA -0.017 4.324 4.320 0.035 0.000 0.202 158 K C 0.839 177.484 176.600 0.074 0.000 1.052 158 K CA 0.392 56.707 56.287 0.046 0.000 0.961 158 K CB -0.104 32.405 32.500 0.015 0.000 0.741 158 K HN 0.394 nan 8.250 nan 0.000 0.452 159 K N 2.292 122.725 120.400 0.055 0.000 2.438 159 K HA -0.161 4.180 4.320 0.035 0.000 0.270 159 K C 0.227 176.961 176.600 0.222 0.000 1.095 159 K CA 0.789 57.083 56.287 0.011 0.000 1.174 159 K CB 0.335 32.680 32.500 -0.259 0.000 0.830 159 K HN -0.001 nan 8.250 nan 0.000 0.487 160 K N 3.160 123.694 120.400 0.224 0.000 2.391 160 K HA 0.089 4.430 4.320 0.035 0.000 0.197 160 K C 0.124 176.993 176.600 0.448 0.000 1.087 160 K CA 0.119 56.596 56.287 0.316 0.000 1.012 160 K CB 0.593 33.189 32.500 0.160 0.000 0.925 160 K HN 0.535 nan 8.250 nan 0.000 0.547 161 K N -0.864 119.791 120.400 0.424 0.000 2.672 161 K HA 0.552 4.893 4.320 0.035 0.000 0.295 161 K C -1.577 175.188 176.600 0.274 0.000 1.042 161 K CA 0.165 56.765 56.287 0.522 0.000 0.869 161 K CB 1.770 34.439 32.500 0.281 0.000 1.541 161 K HN -0.039 nan 8.250 nan 0.000 0.396 192 A N 0.204 123.039 122.820 0.026 0.000 3.120 192 A HA 0.785 5.126 4.320 0.035 0.000 0.213 192 A C 0.268 177.822 177.584 -0.051 0.000 1.202 192 A CA 0.463 52.508 52.037 0.014 0.000 0.876 192 A CB 0.637 19.677 19.000 0.067 0.000 1.456 192 A HN 0.560 nan 8.150 nan 0.000 0.530 193 D N -1.204 119.180 120.400 -0.026 0.000 2.340 193 D HA 0.036 4.697 4.640 0.035 0.000 0.220 193 D C 0.809 177.086 176.300 -0.038 0.000 1.039 193 D CA 1.120 55.096 54.000 -0.040 0.000 0.866 193 D CB -0.528 40.257 40.800 -0.026 0.000 0.913 193 D HN 0.260 nan 8.370 nan 0.000 0.523 194 T N -0.436 114.110 114.554 -0.013 0.000 3.148 194 T HA 0.043 4.414 4.350 0.035 0.000 0.253 194 T C 1.474 176.199 174.700 0.042 0.000 1.134 194 T CA 0.122 62.248 62.100 0.044 0.000 1.051 194 T CB 0.162 69.126 68.868 0.160 0.000 0.959 194 T HN 0.220 nan 8.240 nan 0.000 0.525 195 K N 1.347 121.661 120.400 -0.143 0.000 2.076 195 K HA 0.038 4.379 4.320 0.035 0.000 0.204 195 K C 2.682 179.252 176.600 -0.050 0.000 1.051 195 K CA 0.933 57.096 56.287 -0.207 0.000 0.949 195 K CB -0.260 32.005 32.500 -0.392 0.000 0.726 195 K HN 0.217 nan 8.250 nan 0.000 0.443 196 S N 1.354 117.024 115.700 -0.051 0.000 2.353 196 S HA -0.142 4.349 4.470 0.035 0.000 0.222 196 S C 1.926 176.526 174.600 -0.000 0.000 1.035 196 S CA 1.378 59.567 58.200 -0.019 0.000 1.025 196 S CB 0.001 63.185 63.200 -0.027 0.000 0.902 196 S HN 0.105 nan 8.310 nan 0.000 0.440 197 K N 0.913 121.304 120.400 -0.014 0.000 2.147 197 K HA 0.075 4.416 4.320 0.035 0.000 0.205 197 K C 2.086 178.677 176.600 -0.015 0.000 1.049 197 K CA 0.815 57.086 56.287 -0.028 0.000 0.936 197 K CB -0.661 31.800 32.500 -0.065 0.000 0.722 197 K HN 0.444 nan 8.250 nan 0.000 0.446 198 L N 0.186 121.426 121.223 0.029 0.000 2.179 198 L HA -0.057 4.304 4.340 0.035 0.000 0.208 198 L C 2.306 179.249 176.870 0.123 0.000 1.096 198 L CA 0.365 55.259 54.840 0.090 0.000 0.779 198 L CB -0.281 41.941 42.059 0.271 0.000 0.922 198 L HN -0.086 nan 8.230 nan 0.000 0.443 199 V N -0.168 119.809 119.914 0.105 0.000 2.970 199 V HA -0.208 3.933 4.120 0.035 0.000 0.260 199 V C 2.263 178.430 176.094 0.123 0.000 1.100 199 V CA 1.546 63.913 62.300 0.111 0.000 1.122 199 V CB -0.276 31.622 31.823 0.125 0.000 0.721 199 V HN 0.416 nan 8.190 nan 0.000 0.483 200 K N -0.302 120.150 120.400 0.087 0.000 2.076 200 K HA 0.036 4.377 4.320 0.035 0.000 0.204 200 K C 2.000 178.663 176.600 0.105 0.000 1.051 200 K CA 1.423 57.760 56.287 0.083 0.000 0.949 200 K CB -0.171 32.359 32.500 0.049 0.000 0.726 200 K HN 0.413 nan 8.250 nan 0.000 0.443 201 L N 0.639 121.918 121.223 0.093 0.000 2.109 201 L HA -0.128 4.233 4.340 0.035 0.000 0.207 201 L C 2.315 179.267 176.870 0.138 0.000 1.086 201 L CA 0.652 55.562 54.840 0.117 0.000 0.760 201 L CB -0.483 41.616 42.059 0.068 0.000 0.910 201 L HN -0.039 nan 8.230 nan 0.000 0.437 202 V N -0.283 119.700 119.914 0.116 0.000 2.392 202 V HA -0.236 3.905 4.120 0.035 0.000 0.249 202 V C 2.393 178.567 176.094 0.133 0.000 1.059 202 V CA 1.530 63.886 62.300 0.093 0.000 1.051 202 V CB -0.148 31.685 31.823 0.015 0.000 0.658 202 V HN 0.222 nan 8.190 nan 0.000 0.455 203 V N -0.979 119.040 119.914 0.174 0.000 2.407 203 V HA -0.204 3.937 4.120 0.035 0.000 0.245 203 V C 2.233 178.429 176.094 0.169 0.000 1.041 203 V CA 1.874 64.287 62.300 0.188 0.000 1.040 203 V CB -0.503 31.419 31.823 0.165 0.000 0.671 203 V HN 0.433 nan 8.190 nan 0.000 0.455 204 M N -0.754 118.956 119.600 0.183 0.000 2.319 204 M HA -0.066 4.435 4.480 0.035 0.000 0.265 204 M C 1.898 178.418 176.300 0.368 0.000 1.068 204 M CA 1.275 56.724 55.300 0.248 0.000 1.118 204 M CB -0.084 32.661 32.600 0.242 0.000 1.395 204 M HN 0.266 nan 8.290 nan 0.000 0.435 205 V N -1.536 118.537 119.914 0.265 0.000 2.735 205 V HA -0.098 4.043 4.120 0.035 0.000 0.234 205 V C 2.175 178.318 176.094 0.082 0.000 1.121 205 V CA 0.795 63.225 62.300 0.215 0.000 1.160 205 V CB -0.158 31.816 31.823 0.253 0.000 0.908 205 V HN 0.450 nan 8.190 nan 0.000 0.495 206 C N 0.681 120.023 119.300 0.071 0.000 2.455 206 C HA -0.118 4.364 4.460 0.035 0.000 0.281 206 C C 2.787 177.764 174.990 -0.022 0.000 1.237 206 C CA 0.910 59.926 59.018 -0.004 0.000 1.726 206 C CB -0.967 26.769 27.740 -0.007 0.000 2.068 206 C HN 0.578 nan 8.230 nan 0.000 0.466 207 E N 0.746 120.991 120.200 0.076 0.000 2.204 207 E HA -0.082 4.289 4.350 0.035 0.000 0.195 207 E C 2.301 179.014 176.600 0.189 0.000 0.990 207 E CA 1.431 57.934 56.400 0.171 0.000 0.821 207 E CB -0.787 29.025 29.700 0.186 0.000 0.750 207 E HN 0.756 nan 8.360 nan 0.000 0.477 208 G N 1.514 110.397 108.800 0.139 0.000 2.418 208 G HA2 -0.209 3.772 3.960 0.035 0.000 0.217 208 G HA3 -0.209 3.772 3.960 0.035 0.000 0.217 208 G C 1.746 176.651 174.900 0.009 0.000 1.158 208 G CA 0.461 45.645 45.100 0.141 0.000 0.771 208 G HN 0.169 nan 8.290 nan 0.000 0.545 209 L N -0.389 120.788 121.223 -0.077 0.000 2.093 209 L HA -0.003 4.358 4.340 0.035 0.000 0.208 209 L C 3.179 179.959 176.870 -0.149 0.000 1.085 209 L CA 0.954 55.703 54.840 -0.152 0.000 0.755 209 L CB -0.290 41.662 42.059 -0.178 0.000 0.904 209 L HN 0.138 nan 8.230 nan 0.000 0.435 210 R N -0.665 119.710 120.500 -0.209 0.000 2.057 210 R HA -0.005 4.356 4.340 0.035 0.000 0.229 210 R C -0.008 176.069 176.300 -0.372 0.000 1.136 210 R CA 0.868 56.715 56.100 -0.422 0.000 0.952 210 R CB -0.132 29.621 30.300 -0.911 0.000 0.848 210 R HN 0.062 nan 8.270 nan 0.000 0.430 211 F N 1.329 121.248 119.950 -0.052 0.000 2.427 211 F HA 0.218 4.768 4.527 0.038 0.000 0.346 211 F C 1.055 176.871 175.800 0.027 0.000 1.120 211 F CA -0.970 57.047 58.000 0.029 0.000 1.033 211 F CB 1.145 40.170 39.000 0.042 0.000 1.126 211 F HN 0.086 nan 8.300 nan 0.000 0.462 212 N N -0.222 118.594 118.700 0.193 0.000 2.383 212 N HA -0.076 4.686 4.740 0.035 0.000 0.192 212 N C 1.223 176.818 175.510 0.142 0.000 1.141 212 N CA 0.406 53.531 53.050 0.125 0.000 0.851 212 N CB 0.208 38.739 38.487 0.074 0.000 0.976 212 N HN 0.598 nan 8.380 nan 0.000 0.465 213 T N 0.218 114.891 114.554 0.197 0.000 2.976 213 T HA 0.055 4.426 4.350 0.035 0.000 0.257 213 T C 1.874 176.639 174.700 0.108 0.000 1.051 213 T CA 0.393 62.576 62.100 0.139 0.000 1.141 213 T CB 0.032 68.982 68.868 0.137 0.000 0.881 213 T HN 0.032 nan 8.240 nan 0.000 0.461 214 V N 2.155 122.150 119.914 0.135 0.000 2.488 214 V HA -0.071 4.070 4.120 0.035 0.000 0.246 214 V C 2.859 179.050 176.094 0.160 0.000 1.046 214 V CA 1.912 64.276 62.300 0.108 0.000 1.053 214 V CB -0.581 31.313 31.823 0.118 0.000 0.679 214 V HN 0.664 nan 8.190 nan 0.000 0.458 215 S N 0.607 116.424 115.700 0.196 0.000 2.355 215 S HA -0.192 4.299 4.470 0.035 0.000 0.222 215 S C 2.080 176.815 174.600 0.226 0.000 1.031 215 S CA 1.084 59.451 58.200 0.277 0.000 0.993 215 S CB -0.449 62.820 63.200 0.114 0.000 0.859 215 S HN 0.525 nan 8.310 nan 0.000 0.453 216 R N 0.894 121.475 120.500 0.136 0.000 2.080 216 R HA -0.040 4.321 4.340 0.035 0.000 0.236 216 R C 2.690 179.048 176.300 0.098 0.000 1.137 216 R CA 1.926 58.088 56.100 0.104 0.000 0.943 216 R CB -1.183 29.164 30.300 0.078 0.000 0.846 216 R HN 0.450 nan 8.270 nan 0.000 0.431 217 T N 0.720 115.324 114.554 0.083 0.000 2.684 217 T HA -0.120 4.251 4.350 0.035 0.000 0.267 217 T C 1.979 176.710 174.700 0.052 0.000 1.036 217 T CA 1.503 63.638 62.100 0.059 0.000 1.148 217 T CB -0.172 68.720 68.868 0.041 0.000 0.863 217 T HN 0.000 nan 8.240 nan 0.000 0.436 218 V N 1.457 121.392 119.914 0.034 0.000 2.358 218 V HA -0.153 3.988 4.120 0.035 0.000 0.246 218 V C 2.336 178.391 176.094 -0.065 0.000 1.047 218 V CA 1.965 64.222 62.300 -0.072 0.000 1.035 218 V CB -0.636 31.006 31.823 -0.303 0.000 0.658 218 V HN 0.495 nan 8.190 nan 0.000 0.452 219 D N 0.189 120.614 120.400 0.042 0.000 2.123 219 D HA -0.178 4.483 4.640 0.035 0.000 0.196 219 D C 2.112 178.511 176.300 0.165 0.000 0.992 219 D CA 1.583 55.678 54.000 0.158 0.000 0.833 219 D CB -0.140 40.808 40.800 0.247 0.000 0.954 219 D HN 0.379 nan 8.370 nan 0.000 0.455 220 A N -0.037 122.859 122.820 0.127 0.000 1.851 220 A HA 0.010 4.351 4.320 0.035 0.000 0.216 220 A C 2.154 179.814 177.584 0.127 0.000 1.195 220 A CA 1.820 53.925 52.037 0.113 0.000 0.622 220 A CB -1.158 17.892 19.000 0.083 0.000 0.831 220 A HN 0.344 nan 8.150 nan 0.000 0.444 221 G N -2.415 106.456 108.800 0.117 0.000 3.591 221 G HA2 0.319 4.300 3.960 0.035 0.000 0.282 221 G HA3 0.319 4.300 3.960 0.035 0.000 0.282 221 G C 0.703 175.682 174.900 0.131 0.000 1.238 221 G CA -0.011 45.152 45.100 0.105 0.000 0.993 221 G HN 0.408 nan 8.290 nan 0.000 0.542 222 F N 0.862 120.813 119.950 0.001 0.000 2.113 222 F HA -0.069 4.480 4.527 0.037 0.000 0.297 222 F C 2.193 178.001 175.800 0.014 0.000 1.103 222 F CA 1.135 59.130 58.000 -0.007 0.000 1.248 222 F CB 0.389 39.416 39.000 0.044 0.000 0.999 222 F HN 0.159 nan 8.300 nan 0.000 0.475 223 N N 0.234 118.956 118.700 0.037 0.000 2.422 223 N HA -0.041 4.720 4.740 0.035 0.000 0.181 223 N C 0.597 176.062 175.510 -0.075 0.000 1.080 223 N CA 0.638 53.649 53.050 -0.065 0.000 0.893 223 N CB -0.233 38.278 38.487 0.041 0.000 0.973 223 N HN 0.157 nan 8.380 nan 0.000 0.456 224 S N 0.698 116.377 115.700 -0.035 0.000 2.558 224 S HA -0.084 4.407 4.470 0.035 0.000 0.293 224 S C 1.127 175.645 174.600 -0.137 0.000 1.292 224 S CA -0.115 58.062 58.200 -0.039 0.000 1.063 224 S CB 1.206 64.426 63.200 0.034 0.000 0.831 224 S HN 0.210 nan 8.310 nan 0.000 0.499 225 Q N 1.673 121.320 119.800 -0.255 0.000 2.437 225 Q HA -0.058 4.303 4.340 0.035 0.000 0.210 225 Q C 0.760 176.446 176.000 -0.524 0.000 0.972 225 Q CA 1.371 56.927 55.803 -0.411 0.000 0.903 225 Q CB -0.052 28.390 28.738 -0.494 0.000 0.967 225 Q HN 0.996 nan 8.270 nan 0.000 0.486 226 H N -2.223 116.826 119.070 -0.035 0.000 2.705 226 H HA 0.366 4.943 4.556 0.035 0.000 0.269 226 H C 0.637 175.945 175.328 -0.034 0.000 0.998 226 H CA 0.049 56.078 56.048 -0.030 0.000 1.193 226 H CB 1.114 30.864 29.762 -0.020 0.000 1.485 226 H HN 0.301 nan 8.280 nan 0.000 0.521 227 G N 0.350 109.158 108.800 0.013 0.000 2.582 227 G HA2 -0.065 3.916 3.960 0.035 0.000 0.222 227 G HA3 -0.065 3.916 3.960 0.035 0.000 0.222 227 G C -1.254 173.660 174.900 0.023 0.000 1.311 227 G CA -0.384 44.712 45.100 -0.007 0.000 0.915 227 G HN 0.555 nan 8.290 nan 0.000 0.528 228 V N 0.067 119.990 119.914 0.016 0.000 3.000 228 V HA 0.880 5.021 4.120 0.035 0.000 0.300 228 V C -0.035 176.068 176.094 0.015 0.000 1.251 228 V CA 1.322 63.637 62.300 0.025 0.000 0.972 228 V CB 2.079 33.924 31.823 0.037 0.000 1.065 228 V HN 2.529 nan 8.190 nan 0.000 0.431 229 T N 3.940 118.501 114.554 0.010 0.000 2.883 229 T HA 0.726 5.097 4.350 0.035 0.000 0.296 229 T C -0.571 174.125 174.700 -0.007 0.000 1.117 229 T CA -0.853 61.246 62.100 -0.001 0.000 1.006 229 T CB 1.644 70.508 68.868 -0.006 0.000 1.191 229 T HN 0.703 nan 8.240 nan 0.000 0.508 230 L N 1.821 123.031 121.223 -0.022 0.000 2.439 230 L HA 0.531 4.893 4.340 0.035 0.000 0.259 230 L C 1.288 178.136 176.870 -0.036 0.000 1.129 230 L CA -1.045 53.774 54.840 -0.035 0.000 0.803 230 L CB 1.137 43.157 42.059 -0.065 0.000 1.161 230 L HN 1.025 nan 8.230 nan 0.000 0.462 231 T N -2.222 112.311 114.554 -0.035 0.000 2.904 231 T HA 0.204 4.575 4.350 0.035 0.000 0.290 231 T C 1.268 175.941 174.700 -0.045 0.000 1.018 231 T CA -0.899 61.183 62.100 -0.031 0.000 1.075 231 T CB 1.432 70.288 68.868 -0.020 0.000 0.986 231 T HN 0.276 nan 8.240 nan 0.000 0.523 232 V N 2.273 122.164 119.914 -0.039 0.000 2.370 232 V HA -0.222 3.919 4.120 0.035 0.000 0.252 232 V C 2.920 178.984 176.094 -0.049 0.000 1.068 232 V CA 2.542 64.815 62.300 -0.045 0.000 1.061 232 V CB -1.597 30.206 31.823 -0.033 0.000 0.656 232 V HN 1.087 nan 8.190 nan 0.000 0.455 233 T N -0.820 113.712 114.554 -0.037 0.000 2.737 233 T HA -0.203 4.168 4.350 0.035 0.000 0.265 233 T C 1.960 176.629 174.700 -0.052 0.000 1.038 233 T CA 1.551 63.632 62.100 -0.032 0.000 1.144 233 T CB -0.230 68.630 68.868 -0.013 0.000 0.866 233 T HN 0.574 nan 8.240 nan 0.000 0.434 234 Q N 0.265 120.027 119.800 -0.064 0.000 2.096 234 Q HA -0.064 4.297 4.340 0.035 0.000 0.204 234 Q C 2.714 178.611 176.000 -0.171 0.000 0.982 234 Q CA 1.443 57.183 55.803 -0.105 0.000 0.850 234 Q CB -0.499 28.186 28.738 -0.089 0.000 0.901 234 Q HN 0.588 nan 8.270 nan 0.000 0.422 235 G N 1.201 109.914 108.800 -0.145 0.000 2.446 235 G HA2 -0.276 3.706 3.960 0.035 0.000 0.217 235 G HA3 -0.276 3.706 3.960 0.035 0.000 0.217 235 G C 1.354 176.145 174.900 -0.180 0.000 1.168 235 G CA 0.889 45.879 45.100 -0.184 0.000 0.771 235 G HN 0.171 nan 8.290 nan 0.000 0.551 236 K N 0.126 120.456 120.400 -0.117 0.000 2.288 236 K HA 0.067 4.408 4.320 0.035 0.000 0.201 236 K C 2.721 179.286 176.600 -0.057 0.000 1.048 236 K CA 0.704 56.943 56.287 -0.080 0.000 0.956 236 K CB 0.013 32.486 32.500 -0.045 0.000 0.746 236 K HN 0.426 nan 8.250 nan 0.000 0.461 237 Q N -0.383 119.368 119.800 -0.083 0.000 2.033 237 Q HA -0.076 4.285 4.340 0.035 0.000 0.196 237 Q C 1.993 177.930 176.000 -0.106 0.000 0.970 237 Q CA 1.301 57.081 55.803 -0.039 0.000 0.828 237 Q CB -0.069 28.644 28.738 -0.040 0.000 0.895 237 Q HN 0.057 nan 8.270 nan 0.000 0.440 238 V N 1.664 121.319 119.914 -0.432 0.000 2.380 238 V HA -0.294 3.848 4.120 0.035 0.000 0.251 238 V C 2.002 178.068 176.094 -0.047 0.000 1.063 238 V CA 1.859 63.766 62.300 -0.655 0.000 1.055 238 V CB -0.543 30.892 31.823 -0.648 0.000 0.657 238 V HN 0.405 nan 8.190 nan 0.000 0.455 239 Q N -0.674 119.094 119.800 -0.053 0.000 2.515 239 Q HA -0.058 4.304 4.340 0.035 0.000 0.212 239 Q C 1.014 177.116 176.000 0.170 0.000 0.970 239 Q CA 0.499 56.337 55.803 0.059 0.000 0.941 239 Q CB 0.098 28.807 28.738 -0.048 0.000 0.998 239 Q HN 0.431 nan 8.270 nan 0.000 0.518 240 K N -0.864 119.660 120.400 0.207 0.000 2.726 240 K HA 0.008 4.349 4.320 0.035 0.000 0.209 240 K C 0.348 177.155 176.600 0.344 0.000 1.082 240 K CA -0.267 56.149 56.287 0.216 0.000 1.081 240 K CB 0.035 32.619 32.500 0.140 0.000 0.830 240 K HN 0.252 nan 8.250 nan 0.000 0.470 241 W N 2.422 123.906 121.300 0.307 0.000 2.338 241 W HA -0.208 4.471 4.660 0.031 0.000 0.304 241 W C 0.922 177.513 176.519 0.121 0.000 1.212 241 W CA 1.832 59.364 57.345 0.311 0.000 1.264 241 W CB 0.146 29.800 29.460 0.323 0.000 1.142 241 W HN 0.155 nan 8.180 nan 0.000 0.512 242 D N -0.216 120.177 120.400 -0.011 0.000 2.092 242 D HA -0.232 4.429 4.640 0.035 0.000 0.193 242 D C 2.106 178.275 176.300 -0.218 0.000 0.994 242 D CA 1.915 55.764 54.000 -0.250 0.000 0.828 242 D CB -0.548 40.193 40.800 -0.098 0.000 0.963 242 D HN -0.014 nan 8.370 nan 0.000 0.450 243 R N 0.511 120.962 120.500 -0.082 0.000 2.092 243 R HA 0.051 4.412 4.340 0.035 0.000 0.231 243 R C 2.178 178.432 176.300 -0.076 0.000 1.119 243 R CA 0.756 56.810 56.100 -0.077 0.000 0.970 243 R CB -0.630 29.655 30.300 -0.025 0.000 0.864 243 R HN 0.260 nan 8.270 nan 0.000 0.440 244 I N -0.411 120.152 120.570 -0.012 0.000 2.439 244 I HA -0.182 4.010 4.170 0.035 0.000 0.251 244 I C 1.816 177.915 176.117 -0.030 0.000 1.139 244 I CA 1.098 62.428 61.300 0.049 0.000 1.438 244 I CB -0.173 37.944 38.000 0.195 0.000 1.085 244 I HN 0.070 nan 8.210 nan 0.000 0.427 245 S N 0.510 116.088 115.700 -0.204 0.000 2.402 245 S HA -0.127 4.364 4.470 0.035 0.000 0.229 245 S C 1.965 176.513 174.600 -0.086 0.000 1.021 245 S CA 1.165 59.224 58.200 -0.236 0.000 0.974 245 S CB -0.045 62.782 63.200 -0.621 0.000 0.800 245 S HN 0.341 nan 8.310 nan 0.000 0.484 246 K N 1.463 121.764 120.400 -0.165 0.000 2.031 246 K HA 0.118 4.459 4.320 0.035 0.000 0.205 246 K C 2.342 178.884 176.600 -0.096 0.000 1.049 246 K CA 0.997 57.195 56.287 -0.148 0.000 0.939 246 K CB -0.338 32.048 32.500 -0.190 0.000 0.717 246 K HN 0.278 nan 8.250 nan 0.000 0.438 247 A N 1.304 124.011 122.820 -0.189 0.000 2.032 247 A HA -0.215 4.126 4.320 0.035 0.000 0.221 247 A C 2.257 179.679 177.584 -0.270 0.000 1.165 247 A CA 2.040 53.814 52.037 -0.438 0.000 0.645 247 A CB -0.755 17.887 19.000 -0.597 0.000 0.807 247 A HN 0.375 nan 8.150 nan 0.000 0.453 248 A N -1.012 121.848 122.820 0.067 0.000 1.855 248 A HA 0.036 4.378 4.320 0.035 0.000 0.215 248 A C 1.767 179.409 177.584 0.097 0.000 1.191 248 A CA 1.391 53.542 52.037 0.191 0.000 0.613 248 A CB -0.753 18.322 19.000 0.126 0.000 0.829 248 A HN 0.457 nan 8.150 nan 0.000 0.442 249 F N 0.182 120.089 119.950 -0.071 0.000 2.583 249 F HA -0.013 4.533 4.527 0.032 0.000 0.297 249 F C 2.162 177.930 175.800 -0.054 0.000 1.131 249 F CA 1.318 59.283 58.000 -0.057 0.000 1.467 249 F CB -0.117 38.829 39.000 -0.090 0.000 1.097 249 F HN 0.462 nan 8.300 nan 0.000 0.586 250 E N -0.855 119.368 120.200 0.038 0.000 2.079 250 E HA -0.114 4.257 4.350 0.035 0.000 0.191 250 E C 1.854 178.455 176.600 0.001 0.000 0.961 250 E CA 0.431 56.790 56.400 -0.069 0.000 0.823 250 E CB -0.194 29.330 29.700 -0.294 0.000 0.789 250 E HN 0.290 nan 8.360 nan 0.000 0.459 251 W N 0.949 122.244 121.300 -0.009 0.000 2.632 251 W HA 0.025 4.705 4.660 0.034 0.000 0.248 251 W C 1.944 178.421 176.519 -0.071 0.000 1.259 251 W CA 0.883 58.203 57.345 -0.042 0.000 1.288 251 W CB -0.451 28.945 29.460 -0.106 0.000 1.136 251 W HN 0.260 nan 8.180 nan 0.000 0.640 252 A N 0.418 123.312 122.820 0.124 0.000 1.898 252 A HA -0.190 4.151 4.320 0.035 0.000 0.216 252 A C 1.784 179.390 177.584 0.038 0.000 1.181 252 A CA 2.047 54.099 52.037 0.023 0.000 0.620 252 A CB -0.497 18.474 19.000 -0.047 0.000 0.819 252 A HN 0.077 nan 8.150 nan 0.000 0.442 253 D N -0.990 119.455 120.400 0.076 0.000 2.146 253 D HA 0.054 4.715 4.640 0.035 0.000 0.209 253 D C 0.030 176.292 176.300 -0.064 0.000 0.973 253 D CA 1.047 55.063 54.000 0.027 0.000 0.860 253 D CB -0.352 40.523 40.800 0.125 0.000 1.015 253 D HN 0.558 nan 8.370 nan 0.000 0.465 254 H N 0.523 119.632 119.070 0.065 0.000 2.572 254 H HA 0.222 4.799 4.556 0.035 0.000 0.248 254 H C -1.667 173.767 175.328 0.177 0.000 1.397 254 H CA -1.640 54.460 56.048 0.087 0.000 1.319 254 H CB 1.260 31.060 29.762 0.063 0.000 1.452 254 H HN 0.023 nan 8.280 nan 0.000 0.535 255 P HA -0.110 nan 4.420 nan 0.000 0.231 255 P C 0.846 178.211 177.300 0.109 0.000 1.158 255 P CA 0.988 64.165 63.100 0.128 0.000 0.763 255 P CB 0.539 32.249 31.700 0.017 0.000 0.805 256 T N -1.279 113.382 114.554 0.178 0.000 3.014 256 T HA 0.317 4.688 4.350 0.035 0.000 0.250 256 T C 1.058 175.879 174.700 0.201 0.000 1.060 256 T CA 0.036 62.219 62.100 0.140 0.000 1.040 256 T CB -0.079 68.854 68.868 0.108 0.000 0.971 256 T HN 0.107 nan 8.240 nan 0.000 0.497 257 A N 1.295 124.295 122.820 0.301 0.000 2.504 257 A HA 0.394 4.736 4.320 0.035 0.000 0.242 257 A C 0.230 177.995 177.584 0.302 0.000 1.100 257 A CA 0.021 52.201 52.037 0.238 0.000 0.786 257 A CB 0.082 19.164 19.000 0.136 0.000 1.050 257 A HN 0.566 nan 8.150 nan 0.000 0.512 258 V N 1.938 121.948 119.914 0.161 0.000 2.516 258 V HA 0.530 4.671 4.120 0.035 0.000 0.271 258 V C -0.897 175.234 176.094 0.063 0.000 0.992 258 V CA -0.461 61.938 62.300 0.165 0.000 0.857 258 V CB 0.150 32.039 31.823 0.111 0.000 1.047 258 V HN 0.599 nan 8.190 nan 0.000 0.455 259 I N 8.660 129.244 120.570 0.025 0.000 2.325 259 I HA 0.450 4.641 4.170 0.035 0.000 0.291 259 I C -1.031 175.061 176.117 -0.040 0.000 1.019 259 I CA -1.993 59.252 61.300 -0.092 0.000 1.302 259 I CB 1.814 39.646 38.000 -0.280 0.000 1.401 259 I HN 0.347 nan 8.210 nan 0.000 0.485 260 P HA -0.203 nan 4.420 nan 0.000 0.216 260 P C 0.738 178.029 177.300 -0.014 0.000 1.154 260 P CA 1.458 64.548 63.100 -0.017 0.000 0.865 260 P CB 0.213 31.898 31.700 -0.026 0.000 0.789 261 D N -1.741 118.635 120.400 -0.040 0.000 2.264 261 D HA -0.078 4.583 4.640 0.035 0.000 0.208 261 D C 1.890 178.188 176.300 -0.003 0.000 0.966 261 D CA 0.882 54.865 54.000 -0.030 0.000 0.864 261 D CB -0.364 40.403 40.800 -0.056 0.000 0.933 261 D HN 0.060 nan 8.370 nan 0.000 0.499 262 M N 0.145 119.748 119.600 0.005 0.000 2.248 262 M HA -0.035 4.466 4.480 0.035 0.000 0.265 262 M C 1.972 178.339 176.300 0.111 0.000 1.079 262 M CA 1.104 56.458 55.300 0.090 0.000 1.150 262 M CB -0.791 31.912 32.600 0.171 0.000 1.366 262 M HN 0.107 nan 8.290 nan 0.000 0.433 263 Q N -0.593 119.259 119.800 0.088 0.000 2.291 263 Q HA -0.122 4.239 4.340 0.035 0.000 0.205 263 Q C 1.620 177.650 176.000 0.051 0.000 0.970 263 Q CA 1.038 56.886 55.803 0.075 0.000 0.876 263 Q CB -0.444 28.331 28.738 0.061 0.000 0.935 263 Q HN 0.370 nan 8.270 nan 0.000 0.455 264 K N -0.047 120.376 120.400 0.039 0.000 2.365 264 K HA -0.028 4.313 4.320 0.035 0.000 0.199 264 K C 1.219 177.838 176.600 0.031 0.000 1.045 264 K CA 0.392 56.695 56.287 0.027 0.000 0.962 264 K CB 0.261 32.770 32.500 0.015 0.000 0.759 264 K HN 0.094 nan 8.250 nan 0.000 0.469 265 L N -1.321 119.930 121.223 0.048 0.000 2.354 265 L HA 0.204 4.565 4.340 0.035 0.000 0.212 265 L C 1.214 178.115 176.870 0.051 0.000 1.091 265 L CA 1.265 56.136 54.840 0.051 0.000 0.828 265 L CB 0.047 42.151 42.059 0.076 0.000 0.973 265 L HN 0.344 nan 8.230 nan 0.000 0.461 266 G N -0.089 108.747 108.800 0.060 0.000 2.141 266 G HA2 -0.180 3.802 3.960 0.035 0.000 0.164 266 G HA3 -0.180 3.802 3.960 0.035 0.000 0.164 266 G C 0.169 175.113 174.900 0.073 0.000 1.009 266 G CA -0.247 44.887 45.100 0.056 0.000 0.677 266 G HN 0.191 nan 8.290 nan 0.000 0.508 267 I N 1.424 122.058 120.570 0.106 0.000 2.428 267 I HA 0.217 4.409 4.170 0.035 0.000 0.279 267 I C 1.417 177.631 176.117 0.162 0.000 1.040 267 I CA -0.687 60.695 61.300 0.136 0.000 1.171 267 I CB 1.024 39.152 38.000 0.213 0.000 1.312 267 I HN 0.318 nan 8.210 nan 0.000 0.470 268 K N 4.019 124.470 120.400 0.086 0.000 1.980 268 K HA -0.004 4.337 4.320 0.035 0.000 0.208 268 K C -0.130 176.505 176.600 0.058 0.000 1.043 268 K CA 0.788 57.128 56.287 0.089 0.000 0.938 268 K CB -0.185 32.337 32.500 0.037 0.000 0.724 268 K HN 0.548 nan 8.250 nan 0.000 0.438 269 D N -0.227 120.061 120.400 -0.186 0.000 2.414 269 D HA 0.138 4.800 4.640 0.035 0.000 0.241 269 D C 0.053 175.638 176.300 -1.192 0.000 1.008 269 D CA -1.079 52.569 54.000 -0.587 0.000 1.001 269 D CB 1.288 41.862 40.800 -0.377 0.000 1.277 269 D HN 0.150 nan 8.370 nan 0.000 0.538 270 K N 0.116 119.324 120.400 -1.987 0.000 2.362 270 K HA -0.234 4.108 4.320 0.035 0.000 0.202 270 K C 0.943 177.102 176.600 -0.735 0.000 1.045 270 K CA 1.321 56.661 56.287 -1.579 0.000 0.936 270 K CB -0.399 31.425 32.500 -1.126 0.000 0.747 270 K HN 0.188 nan 8.250 nan 0.000 0.467 271 N N 0.777 119.166 118.700 -0.518 0.000 2.109 271 N HA -0.095 4.666 4.740 0.035 0.000 0.188 271 N C 1.528 176.965 175.510 -0.120 0.000 1.034 271 N CA 1.237 54.175 53.050 -0.186 0.000 0.846 271 N CB -0.052 38.374 38.487 -0.101 0.000 1.010 271 N HN 0.216 nan 8.380 nan 0.000 0.425 272 E N 0.737 120.841 120.200 -0.160 0.000 2.058 272 E HA -0.153 4.218 4.350 0.035 0.000 0.194 272 E C 1.932 178.520 176.600 -0.020 0.000 0.997 272 E CA 1.103 57.466 56.400 -0.061 0.000 0.801 272 E CB -0.569 29.103 29.700 -0.047 0.000 0.746 272 E HN 0.374 nan 8.360 nan 0.000 0.450 273 A N 1.534 124.303 122.820 -0.084 0.000 1.917 273 A HA -0.164 4.177 4.320 0.035 0.000 0.219 273 A C 2.425 180.046 177.584 0.062 0.000 1.182 273 A CA 2.394 54.455 52.037 0.039 0.000 0.633 273 A CB -0.617 18.425 19.000 0.071 0.000 0.819 273 A HN 0.285 nan 8.150 nan 0.000 0.448 274 A N -0.798 122.032 122.820 0.017 0.000 1.969 274 A HA -0.096 4.245 4.320 0.035 0.000 0.218 274 A C 2.198 179.850 177.584 0.112 0.000 1.169 274 A CA 1.590 53.692 52.037 0.109 0.000 0.635 274 A CB -0.408 18.753 19.000 0.270 0.000 0.810 274 A HN 0.543 nan 8.150 nan 0.000 0.445 275 R N -0.606 119.947 120.500 0.088 0.000 2.115 275 R HA 0.037 4.398 4.340 0.035 0.000 0.230 275 R C 1.651 178.016 176.300 0.110 0.000 1.111 275 R CA 1.381 57.531 56.100 0.083 0.000 0.976 275 R CB -0.236 30.100 30.300 0.059 0.000 0.870 275 R HN 0.578 nan 8.270 nan 0.000 0.445 276 I N -0.819 119.836 120.570 0.142 0.000 2.385 276 I HA -0.014 4.177 4.170 0.035 0.000 0.244 276 I C 0.563 176.849 176.117 0.283 0.000 1.089 276 I CA 0.230 61.667 61.300 0.227 0.000 1.410 276 I CB 0.388 38.547 38.000 0.264 0.000 1.117 276 I HN -0.086 nan 8.210 nan 0.000 0.429 277 V N 1.050 121.077 119.914 0.189 0.000 2.407 277 V HA 0.514 4.655 4.120 0.035 0.000 0.278 277 V C 0.787 176.903 176.094 0.036 0.000 1.037 277 V CA 0.073 62.392 62.300 0.031 0.000 0.900 277 V CB 1.340 33.170 31.823 0.012 0.000 0.983 277 V HN 0.248 nan 8.190 nan 0.000 0.459 278 A N 6.985 129.801 122.820 -0.007 0.000 1.924 278 A HA 0.443 4.784 4.320 0.035 0.000 0.211 278 A C 0.668 178.272 177.584 0.033 0.000 1.198 278 A CA 0.498 52.546 52.037 0.018 0.000 0.657 278 A CB 0.041 19.040 19.000 -0.001 0.000 0.852 278 A HN 0.663 nan 8.150 nan 0.000 0.454 279 L N 1.374 122.620 121.223 0.038 0.000 2.349 279 L HA 0.481 4.842 4.340 0.035 0.000 0.278 279 L C -0.667 176.402 176.870 0.332 0.000 0.996 279 L CA -1.046 53.870 54.840 0.128 0.000 0.825 279 L CB 1.989 44.094 42.059 0.076 0.000 1.243 279 L HN 0.187 nan 8.230 nan 0.000 0.412 280 V N 0.589 120.634 119.914 0.218 0.000 2.472 280 V HA 0.456 4.597 4.120 0.035 0.000 0.290 280 V C 0.029 176.126 176.094 0.005 0.000 1.037 280 V CA -0.896 61.464 62.300 0.100 0.000 0.908 280 V CB 1.507 33.350 31.823 0.034 0.000 0.985 280 V HN 0.757 nan 8.190 nan 0.000 0.454 281 K N 3.866 123.963 120.400 -0.505 0.000 2.355 281 K HA 0.143 4.484 4.320 0.035 0.000 0.270 281 K C 0.284 176.701 176.600 -0.305 0.000 1.003 281 K CA -0.309 55.662 56.287 -0.527 0.000 0.957 281 K CB 0.403 32.201 32.500 -1.169 0.000 0.939 281 K HN 0.918 nan 8.250 nan 0.000 0.482 282 N N 2.583 121.154 118.700 -0.215 0.000 2.530 282 N HA 0.033 4.794 4.740 0.035 0.000 0.273 282 N C -0.608 174.607 175.510 -0.492 0.000 1.173 282 N CA 0.148 53.041 53.050 -0.262 0.000 0.967 282 N CB 1.321 39.739 38.487 -0.115 0.000 1.109 282 N HN 0.491 nan 8.380 nan 0.000 0.453 283 Q N 0.000 119.284 119.800 -0.861 0.000 2.315 283 Q HA 0.000 4.361 4.340 0.035 0.000 0.214 283 Q CA 0.000 55.356 55.803 -0.745 0.000 1.022 283 Q CB 0.000 28.082 28.738 -1.093 0.000 1.108 283 Q HN 0.000 nan 8.270 nan 0.000 0.481