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 3h3v_1_D DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDCFCEDHC DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.601 176.600 0.001 0.000 1.382 3 E CA 0.000 56.400 56.400 0.000 0.000 0.976 3 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 4 E N -0.059 120.142 120.200 0.001 0.000 2.280 4 E HA 0.275 4.626 4.350 0.000 0.000 0.197 4 E C 0.932 177.535 176.600 0.005 0.000 0.913 4 E CA 0.572 56.974 56.400 0.002 0.000 0.995 4 E CB 1.437 31.138 29.700 0.001 0.000 0.991 4 E HN 0.231 nan 8.360 nan 0.000 0.484 5 G N 1.130 109.933 108.800 0.006 0.000 3.382 5 G HA2 0.181 4.142 3.960 0.000 0.000 0.183 5 G HA3 0.181 4.142 3.960 0.000 0.000 0.183 5 G C -2.471 172.439 174.900 0.016 0.000 1.246 5 G CA -0.522 44.584 45.100 0.010 0.000 0.828 5 G HN -0.067 nan 8.290 nan 0.000 0.728 6 P HA 0.040 nan 4.420 nan 0.000 0.253 6 P C -0.905 176.410 177.300 0.025 0.000 1.170 6 P CA 0.928 64.049 63.100 0.034 0.000 0.806 6 P CB 0.238 31.959 31.700 0.034 0.000 0.775 7 Q N 1.768 121.585 119.800 0.030 0.000 2.282 7 Q HA 0.422 4.762 4.340 0.000 0.000 0.260 7 Q C 0.240 176.258 176.000 0.030 0.000 0.964 7 Q CA -1.123 54.691 55.803 0.019 0.000 0.880 7 Q CB 1.991 30.738 28.738 0.015 0.000 1.286 7 Q HN 0.262 nan 8.270 nan 0.000 0.445 8 V N 0.964 120.880 119.914 0.003 0.000 3.403 8 V HA 0.477 4.597 4.120 0.000 0.000 0.305 8 V C -0.087 176.029 176.094 0.037 0.000 1.060 8 V CA -0.703 61.600 62.300 0.005 0.000 1.053 8 V CB 0.932 32.679 31.823 -0.127 0.000 1.198 8 V HN 0.748 nan 8.190 nan 0.000 0.447 9 K N 0.937 121.384 120.400 0.078 0.000 2.792 9 K HA 0.359 4.679 4.320 0.000 0.000 0.264 9 K C -1.074 175.612 176.600 0.142 0.000 1.373 9 K CA -0.297 56.045 56.287 0.092 0.000 0.940 9 K CB 0.671 33.230 32.500 0.098 0.000 1.377 9 K HN 0.594 nan 8.250 nan 0.000 0.527 10 I N 1.756 122.395 120.570 0.116 0.000 2.996 10 I HA -0.190 3.980 4.170 0.000 0.000 0.311 10 I C 1.406 177.616 176.117 0.155 0.000 1.219 10 I CA 0.823 62.219 61.300 0.160 0.000 1.452 10 I CB 0.195 38.251 38.000 0.093 0.000 1.319 10 I HN 0.480 nan 8.210 nan 0.000 0.564 11 R N 4.073 124.674 120.500 0.169 0.000 2.261 11 R HA 0.262 4.602 4.340 0.000 0.000 0.116 11 R C -0.119 176.252 176.300 0.119 0.000 1.533 11 R CA -0.650 55.538 56.100 0.145 0.000 1.423 11 R CB 0.306 30.675 30.300 0.116 0.000 1.225 11 R HN 0.557 nan 8.270 nan 0.000 0.476 12 E N 1.275 121.536 120.200 0.101 0.000 1.842 12 E HA 0.150 4.500 4.350 0.000 0.000 0.278 12 E C -1.151 175.495 176.600 0.077 0.000 1.171 12 E CA -0.361 56.088 56.400 0.082 0.000 1.127 12 E CB 0.733 30.475 29.700 0.070 0.000 1.100 12 E HN 0.305 nan 8.360 nan 0.000 0.456 13 A N 2.492 125.362 122.820 0.083 0.000 2.309 13 A HA 0.330 4.650 4.320 0.000 0.000 0.290 13 A C 0.680 178.301 177.584 0.061 0.000 1.206 13 A CA -0.443 51.644 52.037 0.083 0.000 0.850 13 A CB 0.522 19.577 19.000 0.091 0.000 1.118 13 A HN 0.523 nan 8.150 nan 0.000 0.523 14 S N 2.415 118.148 115.700 0.056 0.000 2.869 14 S HA 0.368 4.838 4.470 0.000 0.000 0.237 14 S C 1.266 175.889 174.600 0.039 0.000 1.077 14 S CA 0.305 58.531 58.200 0.043 0.000 1.140 14 S CB 0.314 63.537 63.200 0.037 0.000 1.187 14 S HN 0.659 nan 8.310 nan 0.000 0.571 15 K N -0.031 120.389 120.400 0.033 0.000 2.202 15 K HA 0.126 4.446 4.320 0.000 0.000 0.201 15 K C -0.294 176.325 176.600 0.032 0.000 1.051 15 K CA 0.917 57.221 56.287 0.028 0.000 0.977 15 K CB 0.022 32.535 32.500 0.021 0.000 0.792 15 K HN 0.559 nan 8.250 nan 0.000 0.469 16 D N 0.917 121.337 120.400 0.034 0.000 2.804 16 D HA 0.200 4.840 4.640 0.000 0.000 0.308 16 D C -0.946 175.380 176.300 0.044 0.000 1.371 16 D CA -0.164 53.858 54.000 0.036 0.000 0.823 16 D CB 0.485 41.301 40.800 0.028 0.000 1.126 16 D HN 0.097 nan 8.370 nan 0.000 0.467 17 N N -0.238 118.495 118.700 0.054 0.000 2.745 17 N HA 0.192 4.932 4.740 0.000 0.000 0.256 17 N C -0.788 174.778 175.510 0.092 0.000 1.268 17 N CA -0.392 52.697 53.050 0.066 0.000 0.887 17 N CB 2.640 41.157 38.487 0.050 0.000 1.575 17 N HN -0.254 nan 8.380 nan 0.000 0.496 18 V N 0.103 120.097 119.914 0.132 0.000 2.864 18 V HA 0.062 4.183 4.120 0.000 0.000 0.378 18 V C -0.209 176.048 176.094 0.273 0.000 1.346 18 V CA -0.588 61.838 62.300 0.210 0.000 1.328 18 V CB 0.431 32.416 31.823 0.270 0.000 1.361 18 V HN 0.622 nan 8.190 nan 0.000 0.641 19 D N 3.184 123.658 120.400 0.122 0.000 2.662 19 D HA 0.022 4.662 4.640 0.000 0.000 0.237 19 D C -0.403 175.974 176.300 0.128 0.000 1.154 19 D CA 0.983 55.002 54.000 0.033 0.000 0.861 19 D CB 0.210 41.020 40.800 0.018 0.000 1.146 19 D HN 0.429 nan 8.370 nan 0.000 0.518 20 F N 1.802 121.766 119.950 0.023 0.000 2.662 20 F HA 0.588 5.115 4.527 0.000 0.000 0.312 20 F C -1.323 174.471 175.800 -0.010 0.000 1.113 20 F CA -1.374 56.635 58.000 0.015 0.000 0.951 20 F CB 0.919 39.932 39.000 0.021 0.000 1.344 20 F HN 0.044 nan 8.300 nan 0.000 0.462 21 I N 3.421 124.150 120.570 0.266 0.000 2.382 21 I HA 0.379 4.549 4.170 0.000 0.000 0.285 21 I C -1.155 175.086 176.117 0.207 0.000 1.007 21 I CA -0.642 60.692 61.300 0.056 0.000 1.142 21 I CB 1.733 39.692 38.000 -0.069 0.000 1.289 21 I HN 0.647 nan 8.210 nan 0.000 0.453 22 L N 7.651 129.019 121.223 0.242 0.000 2.264 22 L HA 0.547 4.887 4.340 0.000 0.000 0.289 22 L C 0.074 177.041 176.870 0.161 0.000 1.044 22 L CA 0.158 55.163 54.840 0.275 0.000 0.807 22 L CB 0.849 43.182 42.059 0.457 0.000 1.192 22 L HN 0.753 nan 8.230 nan 0.000 0.425 23 S N 2.411 118.169 115.700 0.097 0.000 2.632 23 S HA 0.516 4.987 4.470 0.000 0.000 0.289 23 S C -0.084 174.558 174.600 0.070 0.000 1.115 23 S CA -0.562 57.666 58.200 0.047 0.000 0.889 23 S CB 1.629 64.804 63.200 -0.042 0.000 1.116 23 S HN 0.803 nan 8.310 nan 0.000 0.486 24 N N -1.229 117.505 118.700 0.057 0.000 2.862 24 N HA -0.150 4.590 4.740 0.000 0.000 0.246 24 N C -0.492 175.071 175.510 0.089 0.000 1.111 24 N CA 0.912 53.995 53.050 0.053 0.000 0.688 24 N CB -1.773 36.732 38.487 0.031 0.000 1.018 24 N HN 1.516 nan 8.380 nan 0.000 0.556 25 V N -3.684 116.329 119.914 0.166 0.000 3.156 25 V HA 0.847 4.967 4.120 0.000 0.000 0.310 25 V C -0.498 175.711 176.094 0.191 0.000 1.234 25 V CA -0.830 61.556 62.300 0.145 0.000 1.065 25 V CB 2.103 33.993 31.823 0.112 0.000 1.088 25 V HN 0.095 nan 8.190 nan 0.000 0.451 26 D N 0.836 121.293 120.400 0.095 0.000 2.192 26 D HA 0.530 5.170 4.640 0.000 0.000 0.246 26 D C 0.764 177.065 176.300 0.003 0.000 1.042 26 D CA -0.452 53.606 54.000 0.097 0.000 0.847 26 D CB 1.860 42.687 40.800 0.046 0.000 1.186 26 D HN 0.672 nan 8.370 nan 0.000 0.461 27 L N 2.953 124.225 121.223 0.082 0.000 2.030 27 L HA -0.339 4.001 4.340 0.000 0.000 0.222 27 L C 1.976 178.760 176.870 -0.143 0.000 1.082 27 L CA 2.610 57.387 54.840 -0.106 0.000 0.785 27 L CB -0.946 41.166 42.059 0.089 0.000 0.895 27 L HN 0.584 nan 8.230 nan 0.000 0.439 28 A N -0.581 122.209 122.820 -0.049 0.000 1.882 28 A HA -0.412 3.908 4.320 0.000 0.000 0.220 28 A C 2.484 180.018 177.584 -0.082 0.000 1.253 28 A CA 3.265 55.272 52.037 -0.050 0.000 0.664 28 A CB -1.070 17.917 19.000 -0.022 0.000 0.838 28 A HN 0.710 nan 8.150 nan 0.000 0.460 29 M N -0.574 118.980 119.600 -0.078 0.000 2.144 29 M HA -0.145 4.335 4.480 0.000 0.000 0.260 29 M C 2.147 178.382 176.300 -0.108 0.000 1.067 29 M CA 1.954 57.211 55.300 -0.073 0.000 1.095 29 M CB -0.282 32.291 32.600 -0.045 0.000 1.365 29 M HN 0.474 nan 8.290 nan 0.000 0.406 30 A N 0.565 123.246 122.820 -0.232 0.000 1.851 30 A HA -0.253 4.067 4.320 0.000 0.000 0.216 30 A C 1.868 179.414 177.584 -0.063 0.000 1.195 30 A CA 2.352 54.240 52.037 -0.250 0.000 0.622 30 A CB -1.281 17.237 19.000 -0.802 0.000 0.831 30 A HN 0.692 nan 8.150 nan 0.000 0.444 31 N N -0.330 118.282 118.700 -0.146 0.000 2.058 31 N HA -0.125 4.615 4.740 0.000 0.000 0.191 31 N C 1.884 177.303 175.510 -0.151 0.000 1.037 31 N CA 1.848 54.739 53.050 -0.265 0.000 0.848 31 N CB -0.246 38.075 38.487 -0.276 0.000 1.021 31 N HN 0.352 nan 8.380 nan 0.000 0.422 32 S N 0.365 116.005 115.700 -0.100 0.000 2.393 32 S HA -0.241 4.229 4.470 0.000 0.000 0.235 32 S C 1.746 176.318 174.600 -0.046 0.000 1.061 32 S CA 1.645 59.807 58.200 -0.063 0.000 1.129 32 S CB -0.858 62.315 63.200 -0.045 0.000 1.011 32 S HN 0.458 nan 8.310 nan 0.000 0.436 33 L N 2.438 123.643 121.223 -0.029 0.000 1.970 33 L HA -0.132 4.208 4.340 0.000 0.000 0.212 33 L C 2.275 179.147 176.870 0.003 0.000 1.071 33 L CA 2.420 57.262 54.840 0.004 0.000 0.751 33 L CB -1.143 40.938 42.059 0.037 0.000 0.889 33 L HN 0.310 nan 8.230 nan 0.000 0.432 34 R N -0.305 120.189 120.500 -0.011 0.000 2.227 34 R HA -0.324 4.017 4.340 0.000 0.000 0.246 34 R C 2.314 178.586 176.300 -0.046 0.000 1.119 34 R CA 3.008 59.084 56.100 -0.039 0.000 0.930 34 R CB -0.479 29.686 30.300 -0.226 0.000 0.912 34 R HN 0.521 nan 8.270 nan 0.000 0.435 35 R N -0.028 120.426 120.500 -0.077 0.000 2.082 35 R HA -0.132 4.208 4.340 0.000 0.000 0.234 35 R C 2.466 178.756 176.300 -0.015 0.000 1.136 35 R CA 1.980 58.050 56.100 -0.051 0.000 0.935 35 R CB -1.022 29.243 30.300 -0.058 0.000 0.842 35 R HN 0.162 nan 8.270 nan 0.000 0.430 36 V N 2.150 122.058 119.914 -0.011 0.000 2.252 36 V HA -0.379 3.742 4.120 0.000 0.000 0.255 36 V C 2.561 178.667 176.094 0.021 0.000 1.071 36 V CA 2.444 64.747 62.300 0.006 0.000 1.050 36 V CB -0.641 31.185 31.823 0.006 0.000 0.654 36 V HN 0.360 nan 8.190 nan 0.000 0.448 37 M N -0.911 118.706 119.600 0.028 0.000 2.082 37 M HA -0.194 4.286 4.480 0.000 0.000 0.258 37 M C 2.140 178.465 176.300 0.042 0.000 1.069 37 M CA 2.156 57.481 55.300 0.043 0.000 1.102 37 M CB -0.645 31.992 32.600 0.061 0.000 1.336 37 M HN 0.317 nan 8.290 nan 0.000 0.404 38 I N -0.016 120.573 120.570 0.032 0.000 2.099 38 I HA -0.260 3.910 4.170 0.000 0.000 0.239 38 I C 2.523 178.667 176.117 0.045 0.000 1.066 38 I CA 1.734 63.053 61.300 0.033 0.000 1.324 38 I CB -0.625 37.385 38.000 0.016 0.000 1.037 38 I HN 0.288 nan 8.210 nan 0.000 0.401 39 A N -0.489 122.355 122.820 0.039 0.000 2.108 39 A HA 0.103 4.423 4.320 0.000 0.000 0.206 39 A C 1.771 179.385 177.584 0.050 0.000 1.212 39 A CA 0.050 52.118 52.037 0.052 0.000 0.843 39 A CB -0.019 19.006 19.000 0.043 0.000 0.902 39 A HN 0.373 nan 8.150 nan 0.000 0.477 40 E N -0.084 120.137 120.200 0.036 0.000 2.465 40 E HA 0.247 4.598 4.350 0.000 0.000 0.195 40 E C -0.649 175.973 176.600 0.037 0.000 1.028 40 E CA -0.152 56.266 56.400 0.031 0.000 0.899 40 E CB 0.334 30.044 29.700 0.017 0.000 1.032 40 E HN 0.522 nan 8.360 nan 0.000 0.468 41 I N 3.040 123.636 120.570 0.043 0.000 2.325 41 I HA 0.181 4.351 4.170 0.000 0.000 0.291 41 I C -2.253 173.886 176.117 0.038 0.000 1.019 41 I CA -2.351 58.973 61.300 0.041 0.000 1.302 41 I CB 0.783 38.808 38.000 0.043 0.000 1.401 41 I HN -0.307 nan 8.210 nan 0.000 0.485 42 P HA 0.065 nan 4.420 nan 0.000 0.265 42 P C -0.342 176.951 177.300 -0.012 0.000 1.187 42 P CA 0.462 63.538 63.100 -0.041 0.000 0.766 42 P CB 0.734 32.390 31.700 -0.074 0.000 0.820 43 T N 1.500 116.053 114.554 -0.002 0.000 2.606 43 T HA 0.678 5.028 4.350 0.000 0.000 0.232 43 T C -0.867 173.907 174.700 0.124 0.000 0.853 43 T CA -0.573 61.587 62.100 0.100 0.000 1.301 43 T CB 0.351 69.359 68.868 0.232 0.000 1.633 43 T HN 0.419 nan 8.240 nan 0.000 0.448 44 L N -0.376 121.004 121.223 0.261 0.000 2.789 44 L HA 0.690 5.030 4.340 0.000 0.000 0.254 44 L C -2.171 174.803 176.870 0.174 0.000 0.952 44 L CA -0.330 54.659 54.840 0.247 0.000 0.942 44 L CB 1.183 43.298 42.059 0.093 0.000 1.502 44 L HN 1.123 nan 8.230 nan 0.000 0.425 45 A N 3.279 126.183 122.820 0.140 0.000 2.483 45 A HA 0.642 4.962 4.320 0.000 0.000 0.294 45 A C -1.556 176.002 177.584 -0.044 0.000 1.077 45 A CA -0.682 51.309 52.037 -0.075 0.000 0.633 45 A CB 0.644 19.424 19.000 -0.367 0.000 1.318 45 A HN 0.663 nan 8.150 nan 0.000 0.455 46 I N 0.567 121.077 120.570 -0.100 0.000 2.556 46 I HA 0.248 4.418 4.170 0.000 0.000 0.284 46 I C 0.285 176.375 176.117 -0.046 0.000 1.114 46 I CA 0.641 61.915 61.300 -0.043 0.000 1.418 46 I CB 0.802 38.772 38.000 -0.049 0.000 1.394 46 I HN 0.783 nan 8.210 nan 0.000 0.552 47 D N 2.464 122.897 120.400 0.054 0.000 2.525 47 D HA 0.091 4.731 4.640 0.000 0.000 0.231 47 D C -0.208 176.149 176.300 0.096 0.000 1.216 47 D CA 0.157 54.220 54.000 0.105 0.000 0.813 47 D CB 0.722 41.681 40.800 0.264 0.000 1.108 47 D HN 0.431 nan 8.370 nan 0.000 0.524 48 S N -0.220 115.523 115.700 0.073 0.000 2.546 48 S HA 0.599 5.069 4.470 0.000 0.000 0.272 48 S C -1.698 172.929 174.600 0.045 0.000 1.140 48 S CA -0.524 57.712 58.200 0.060 0.000 0.920 48 S CB 1.442 64.685 63.200 0.071 0.000 1.083 48 S HN -0.151 nan 8.310 nan 0.000 0.476 49 V N 4.588 124.523 119.914 0.034 0.000 2.443 49 V HA 0.385 4.505 4.120 0.000 0.000 0.272 49 V C -0.474 175.633 176.094 0.021 0.000 1.002 49 V CA -0.587 61.729 62.300 0.026 0.000 0.840 49 V CB 1.185 33.022 31.823 0.023 0.000 1.042 49 V HN 0.931 nan 8.190 nan 0.000 0.446 50 E N 3.015 123.229 120.200 0.022 0.000 1.791 50 E HA 0.195 4.545 4.350 0.000 0.000 0.263 50 E C -0.280 176.326 176.600 0.009 0.000 1.213 50 E CA -0.230 56.180 56.400 0.016 0.000 0.991 50 E CB 1.023 30.736 29.700 0.021 0.000 1.068 50 E HN 0.521 nan 8.360 nan 0.000 0.417 51 V N 3.789 123.707 119.914 0.006 0.000 2.415 51 V HA -0.053 4.068 4.120 0.000 0.000 0.267 51 V C 1.391 177.482 176.094 -0.005 0.000 1.042 51 V CA 0.351 62.651 62.300 -0.000 0.000 1.000 51 V CB 0.727 32.551 31.823 0.002 0.000 1.015 51 V HN 0.709 nan 8.190 nan 0.000 0.478 52 E N 3.768 123.962 120.200 -0.011 0.000 2.024 52 E HA -0.006 4.344 4.350 0.000 0.000 0.190 52 E C 0.282 176.867 176.600 -0.025 0.000 0.974 52 E CA 0.975 57.366 56.400 -0.015 0.000 0.810 52 E CB 0.435 30.125 29.700 -0.016 0.000 0.775 52 E HN 0.709 nan 8.360 nan 0.000 0.453 53 T N 0.076 114.608 114.554 -0.037 0.000 2.903 53 T HA 0.442 4.792 4.350 0.000 0.000 0.299 53 T C -1.304 173.364 174.700 -0.054 0.000 1.093 53 T CA -0.842 61.227 62.100 -0.051 0.000 1.002 53 T CB 1.610 70.432 68.868 -0.077 0.000 1.127 53 T HN 0.211 nan 8.240 nan 0.000 0.488 54 N N -0.151 118.518 118.700 -0.052 0.000 2.554 54 N HA 0.355 5.095 4.740 0.000 0.000 0.271 54 N C -0.453 175.031 175.510 -0.042 0.000 1.081 54 N CA -0.555 52.467 53.050 -0.046 0.000 0.994 54 N CB 1.420 39.892 38.487 -0.024 0.000 1.641 54 N HN 0.440 nan 8.380 nan 0.000 0.511 55 T N 0.196 114.721 114.554 -0.048 0.000 3.016 55 T HA 0.174 4.524 4.350 0.000 0.000 0.271 55 T C 0.128 174.817 174.700 -0.018 0.000 0.968 55 T CA 0.100 62.179 62.100 -0.035 0.000 0.891 55 T CB -0.068 68.771 68.868 -0.048 0.000 1.149 55 T HN 0.595 nan 8.240 nan 0.000 0.524 56 T N 2.276 116.817 114.554 -0.021 0.000 2.788 56 T HA 0.059 4.409 4.350 0.000 0.000 0.333 56 T C 1.591 176.296 174.700 0.007 0.000 1.090 56 T CA -0.125 61.966 62.100 -0.014 0.000 1.094 56 T CB 0.667 69.518 68.868 -0.029 0.000 0.999 56 T HN -0.023 nan 8.240 nan 0.000 0.549 57 V N 0.662 120.584 119.914 0.014 0.000 3.573 57 V HA 0.090 4.210 4.120 0.000 0.000 0.270 57 V C 0.653 176.795 176.094 0.081 0.000 1.221 57 V CA 0.514 62.837 62.300 0.037 0.000 1.163 57 V CB -0.972 30.871 31.823 0.033 0.000 0.847 57 V HN 0.544 nan 8.190 nan 0.000 0.468 58 L N 1.042 122.311 121.223 0.075 0.000 2.325 58 L HA 0.669 5.010 4.340 0.000 0.000 0.279 58 L C 0.481 177.454 176.870 0.171 0.000 1.054 58 L CA 0.065 55.008 54.840 0.172 0.000 0.804 58 L CB 1.257 43.305 42.059 -0.018 0.000 1.200 58 L HN 0.231 nan 8.230 nan 0.000 0.436 59 A N 2.263 125.243 122.820 0.267 0.000 2.322 59 A HA 0.275 4.595 4.320 0.000 0.000 0.269 59 A C 0.803 178.480 177.584 0.155 0.000 1.094 59 A CA -0.363 51.766 52.037 0.153 0.000 0.807 59 A CB 0.267 19.326 19.000 0.098 0.000 1.047 59 A HN 0.857 nan 8.150 nan 0.000 0.487 60 D N 0.894 121.345 120.400 0.085 0.000 2.495 60 D HA -0.286 4.354 4.640 0.000 0.000 0.201 60 D C 1.983 178.343 176.300 0.100 0.000 1.041 60 D CA 2.411 56.452 54.000 0.068 0.000 0.890 60 D CB -0.117 40.707 40.800 0.040 0.000 1.089 60 D HN 0.810 nan 8.370 nan 0.000 0.471 61 E N 0.915 121.173 120.200 0.096 0.000 2.187 61 E HA -0.271 4.079 4.350 0.000 0.000 0.199 61 E C 2.254 178.989 176.600 0.225 0.000 1.004 61 E CA 0.980 57.448 56.400 0.114 0.000 0.813 61 E CB -1.034 28.703 29.700 0.060 0.000 0.736 61 E HN 0.577 nan 8.360 nan 0.000 0.468 62 F N 1.408 121.380 119.950 0.036 0.000 2.025 62 F HA -0.238 4.289 4.527 0.000 0.000 0.297 62 F C 2.556 178.397 175.800 0.068 0.000 1.132 62 F CA 1.373 59.408 58.000 0.058 0.000 1.191 62 F CB -0.070 38.947 39.000 0.028 0.000 0.963 62 F HN -0.091 nan 8.300 nan 0.000 0.481 63 I N 0.448 121.081 120.570 0.105 0.000 2.264 63 I HA -0.333 3.837 4.170 0.000 0.000 0.248 63 I C 2.695 178.815 176.117 0.005 0.000 1.111 63 I CA 1.064 62.329 61.300 -0.058 0.000 1.382 63 I CB -0.787 37.180 38.000 -0.054 0.000 1.060 63 I HN 0.233 nan 8.210 nan 0.000 0.418 64 A N 0.168 123.032 122.820 0.073 0.000 1.940 64 A HA -0.303 4.017 4.320 0.000 0.000 0.219 64 A C 2.188 179.837 177.584 0.109 0.000 1.176 64 A CA 2.150 54.229 52.037 0.071 0.000 0.631 64 A CB -0.840 18.208 19.000 0.080 0.000 0.814 64 A HN 0.527 nan 8.150 nan 0.000 0.446 65 H N 0.457 119.561 119.070 0.056 0.000 2.261 65 H HA -0.080 4.476 4.556 0.000 0.000 0.301 65 H C 2.228 177.561 175.328 0.009 0.000 1.067 65 H CA 2.107 58.192 56.048 0.062 0.000 1.297 65 H CB -0.340 29.505 29.762 0.138 0.000 1.377 65 H HN 0.458 nan 8.280 nan 0.000 0.492 66 R N 0.330 120.710 120.500 -0.201 0.000 2.133 66 R HA -0.201 4.139 4.340 0.000 0.000 0.245 66 R C 2.687 178.849 176.300 -0.231 0.000 1.137 66 R CA 1.891 57.801 56.100 -0.318 0.000 0.947 66 R CB -1.182 28.970 30.300 -0.246 0.000 0.865 66 R HN 0.340 nan 8.270 nan 0.000 0.437 67 L N 0.463 121.603 121.223 -0.138 0.000 2.054 67 L HA -0.245 4.095 4.340 0.000 0.000 0.220 67 L C 2.704 179.495 176.870 -0.131 0.000 1.081 67 L CA 1.798 56.574 54.840 -0.107 0.000 0.780 67 L CB -1.114 40.908 42.059 -0.060 0.000 0.893 67 L HN 0.494 nan 8.230 nan 0.000 0.438 68 G N -0.380 108.333 108.800 -0.144 0.000 2.422 68 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 68 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 68 G C 1.430 176.165 174.900 -0.275 0.000 1.146 68 G CA 0.562 45.536 45.100 -0.210 0.000 0.769 68 G HN 0.198 nan 8.290 nan 0.000 0.547 69 L N 0.804 121.861 121.223 -0.277 0.000 2.201 69 L HA 0.175 4.515 4.340 0.000 0.000 0.212 69 L C 1.502 178.262 176.870 -0.182 0.000 1.105 69 L CA 0.308 54.993 54.840 -0.259 0.000 0.775 69 L CB -0.416 41.472 42.059 -0.285 0.000 0.913 69 L HN 0.131 nan 8.230 nan 0.000 0.440 70 I N 3.677 124.153 120.570 -0.157 0.000 2.849 70 I HA -0.033 4.137 4.170 0.000 0.000 0.288 70 I C -1.575 174.490 176.117 -0.087 0.000 1.156 70 I CA -1.223 60.016 61.300 -0.103 0.000 1.394 70 I CB -0.336 37.612 38.000 -0.085 0.000 1.462 70 I HN 0.048 nan 8.210 nan 0.000 0.587 71 P HA -0.013 nan 4.420 nan 0.000 0.263 71 P C -0.783 176.503 177.300 -0.023 0.000 1.175 71 P CA 0.551 63.623 63.100 -0.047 0.000 0.761 71 P CB 0.719 32.402 31.700 -0.028 0.000 0.794 72 L N 1.231 122.446 121.223 -0.014 0.000 2.323 72 L HA 0.409 4.749 4.340 0.000 0.000 0.265 72 L C 0.589 177.474 176.870 0.025 0.000 1.012 72 L CA -1.397 53.445 54.840 0.004 0.000 0.820 72 L CB 1.520 43.575 42.059 -0.007 0.000 1.334 72 L HN 0.275 nan 8.230 nan 0.000 0.427 73 Q N 1.244 121.070 119.800 0.043 0.000 2.337 73 Q HA 0.200 4.541 4.340 0.000 0.000 0.270 73 Q C -0.933 175.091 176.000 0.038 0.000 1.002 73 Q CA 0.281 56.118 55.803 0.056 0.000 0.888 73 Q CB 0.934 29.738 28.738 0.110 0.000 1.222 73 Q HN 0.581 nan 8.270 nan 0.000 0.400 74 S N 4.585 120.307 115.700 0.036 0.000 2.564 74 S HA 0.260 4.730 4.470 0.000 0.000 0.141 74 S C 0.010 174.623 174.600 0.021 0.000 1.474 74 S CA -0.559 57.656 58.200 0.026 0.000 1.236 74 S CB 0.056 63.275 63.200 0.032 0.000 1.481 74 S HN 0.832 nan 8.310 nan 0.000 0.397 75 M N 1.239 120.853 119.600 0.022 0.000 2.567 75 M HA 0.208 4.688 4.480 0.000 0.000 0.261 75 M C -0.029 176.277 176.300 0.010 0.000 1.180 75 M CA 0.950 56.261 55.300 0.018 0.000 1.143 75 M CB 0.514 33.128 32.600 0.022 0.000 1.319 75 M HN 0.227 nan 8.290 nan 0.000 0.490 76 D N 0.479 120.884 120.400 0.008 0.000 2.424 76 D HA 0.086 4.726 4.640 0.000 0.000 0.220 76 D C 1.534 177.827 176.300 -0.012 0.000 1.150 76 D CA 0.036 54.037 54.000 0.001 0.000 0.831 76 D CB 0.520 41.324 40.800 0.006 0.000 0.981 76 D HN 0.249 nan 8.370 nan 0.000 0.500 77 I N 1.911 122.470 120.570 -0.018 0.000 2.236 77 I HA -0.274 3.896 4.170 0.000 0.000 0.249 77 I C 2.146 178.227 176.117 -0.061 0.000 1.102 77 I CA 1.363 62.635 61.300 -0.047 0.000 1.365 77 I CB -0.451 37.519 38.000 -0.050 0.000 1.051 77 I HN 0.080 nan 8.210 nan 0.000 0.420 78 E N 0.645 120.823 120.200 -0.036 0.000 2.169 78 E HA -0.241 4.109 4.350 0.000 0.000 0.202 78 E C 1.261 177.851 176.600 -0.016 0.000 1.016 78 E CA 1.151 57.537 56.400 -0.023 0.000 0.817 78 E CB -0.368 29.329 29.700 -0.005 0.000 0.736 78 E HN 0.742 nan 8.360 nan 0.000 0.462 79 Q N 0.244 120.036 119.800 -0.014 0.000 2.923 79 Q HA 0.405 4.745 4.340 0.000 0.000 0.363 79 Q C -0.333 175.661 176.000 -0.011 0.000 1.159 79 Q CA -0.190 55.611 55.803 -0.004 0.000 1.073 79 Q CB 0.291 29.030 28.738 0.002 0.000 1.364 79 Q HN -0.039 nan 8.270 nan 0.000 0.466 80 L N 1.041 122.248 121.223 -0.027 0.000 2.439 80 L HA 0.262 4.602 4.340 0.000 0.000 0.264 80 L C -0.918 175.926 176.870 -0.043 0.000 1.531 80 L CA -0.022 54.799 54.840 -0.032 0.000 0.727 80 L CB 0.888 42.917 42.059 -0.050 0.000 0.952 80 L HN 0.357 nan 8.230 nan 0.000 0.521 81 E N 1.006 121.215 120.200 0.015 0.000 3.414 81 E HA -0.208 4.142 4.350 0.000 0.000 0.300 81 E C -0.783 175.864 176.600 0.079 0.000 0.862 81 E CA 1.103 57.551 56.400 0.080 0.000 0.998 81 E CB 0.082 29.846 29.700 0.108 0.000 0.990 81 E HN 0.281 nan 8.360 nan 0.000 0.516 82 Y N 1.687 121.975 120.300 -0.019 0.000 2.610 82 Y HA -0.110 4.440 4.550 0.000 0.000 0.332 82 Y C 1.815 177.704 175.900 -0.019 0.000 1.201 82 Y CA 0.543 58.621 58.100 -0.037 0.000 1.465 82 Y CB 0.510 38.926 38.460 -0.072 0.000 1.283 82 Y HN 0.506 nan 8.280 nan 0.000 0.563 83 S N 2.388 118.174 115.700 0.142 0.000 2.409 83 S HA -0.353 4.117 4.470 0.000 0.000 0.237 83 S C 1.923 176.568 174.600 0.074 0.000 1.060 83 S CA 2.031 60.296 58.200 0.108 0.000 1.052 83 S CB -0.403 62.866 63.200 0.115 0.000 0.871 83 S HN 0.805 nan 8.310 nan 0.000 0.465 84 R N 1.574 122.112 120.500 0.064 0.000 2.115 84 R HA 0.001 4.341 4.340 0.000 0.000 0.226 84 R C 0.876 177.139 176.300 -0.062 0.000 1.100 84 R CA 1.562 57.656 56.100 -0.010 0.000 0.980 84 R CB -0.520 29.755 30.300 -0.042 0.000 0.875 84 R HN 0.329 nan 8.270 nan 0.000 0.445 85 D N 0.844 121.224 120.400 -0.033 0.000 2.305 85 D HA -0.027 4.613 4.640 0.000 0.000 0.206 85 D C 0.381 176.605 176.300 -0.127 0.000 0.974 85 D CA 0.257 54.196 54.000 -0.101 0.000 0.871 85 D CB -0.178 40.607 40.800 -0.025 0.000 0.947 85 D HN 0.166 nan 8.370 nan 0.000 0.516 86 C N 1.746 121.045 119.300 -0.003 0.000 2.651 86 C HA 0.006 4.466 4.460 0.000 0.000 0.410 86 C C 1.581 176.599 174.990 0.047 0.000 1.372 86 C CA -0.508 58.563 59.018 0.088 0.000 1.707 86 C CB -1.648 26.157 27.740 0.108 0.000 2.501 86 C HN 0.130 nan 8.230 nan 0.000 0.598 87 F N 4.140 124.108 119.950 0.029 0.000 2.605 87 F HA 0.021 4.548 4.527 0.000 0.000 0.296 87 F C 1.949 177.766 175.800 0.028 0.000 1.146 87 F CA 0.320 58.334 58.000 0.024 0.000 1.478 87 F CB -1.169 37.842 39.000 0.018 0.000 1.107 87 F HN 0.771 nan 8.300 nan 0.000 0.600 88 C N 0.219 119.621 119.300 0.171 0.000 2.527 88 C HA 0.309 4.769 4.460 0.000 0.000 0.396 88 C C 0.688 175.731 174.990 0.088 0.000 1.289 88 C CA -1.461 57.633 59.018 0.128 0.000 2.047 88 C CB 0.191 28.005 27.740 0.124 0.000 2.568 88 C HN 0.549 nan 8.230 nan 0.000 0.573 89 E N 2.995 123.240 120.200 0.075 0.000 2.341 89 E HA 0.057 4.407 4.350 0.000 0.000 0.256 89 E C 0.580 177.205 176.600 0.042 0.000 1.125 89 E CA 1.084 57.511 56.400 0.045 0.000 0.939 89 E CB 0.003 29.726 29.700 0.039 0.000 0.991 89 E HN 0.953 nan 8.360 nan 0.000 0.458 90 D N 3.072 123.483 120.400 0.018 0.000 4.086 90 D HA -0.269 4.371 4.640 0.000 0.000 0.197 90 D C -0.587 175.754 176.300 0.069 0.000 1.042 90 D CA 2.450 56.437 54.000 -0.023 0.000 2.327 90 D CB -1.147 39.580 40.800 -0.122 0.000 1.166 90 D HN 0.956 nan 8.370 nan 0.000 0.431 91 H N -1.494 117.595 119.070 0.032 0.000 3.043 91 H HA 0.567 5.123 4.556 0.000 0.000 0.317 91 H C -0.662 174.687 175.328 0.035 0.000 1.321 91 H CA -0.851 55.218 56.048 0.036 0.000 1.243 91 H CB 1.130 30.913 29.762 0.036 0.000 1.924 91 H HN 0.732 nan 8.280 nan 0.000 0.527 92 C N 0.793 120.129 119.300 0.059 0.000 3.320 92 C HA 0.309 4.769 4.460 0.000 0.000 0.335 92 C C 1.060 176.009 174.990 -0.069 0.000 1.430 92 C CA -0.431 58.563 59.018 -0.041 0.000 1.271 92 C CB 1.459 29.220 27.740 0.034 0.000 1.609 92 C HN 0.997 nan 8.230 nan 0.000 0.457 93 D N 0.388 120.749 120.400 -0.065 0.000 2.149 93 D HA -0.160 4.480 4.640 0.000 0.000 0.194 93 D C 1.360 177.647 176.300 -0.022 0.000 1.001 93 D CA 1.609 55.578 54.000 -0.052 0.000 0.849 93 D CB -0.195 40.583 40.800 -0.036 0.000 0.939 93 D HN 0.642 nan 8.370 nan 0.000 0.449 94 K N -0.087 120.314 120.400 0.003 0.000 2.687 94 K HA -0.050 4.270 4.320 0.000 0.000 0.197 94 K C 1.120 177.737 176.600 0.028 0.000 1.018 94 K CA 0.344 56.644 56.287 0.021 0.000 1.035 94 K CB -0.168 32.358 32.500 0.043 0.000 0.834 94 K HN 0.413 nan 8.250 nan 0.000 0.496 95 C N -4.536 114.773 119.300 0.015 0.000 5.325 95 C HA 0.086 4.546 4.460 0.000 0.000 0.443 95 C C 0.150 175.147 174.990 0.012 0.000 1.221 95 C CA -0.386 58.645 59.018 0.021 0.000 2.364 95 C CB -0.127 27.647 27.740 0.057 0.000 2.902 95 C HN 0.149 nan 8.230 nan 0.000 0.470 96 S N 1.125 116.820 115.700 -0.008 0.000 2.513 96 S HA 0.834 5.304 4.470 0.000 0.000 0.299 96 S C -0.968 173.595 174.600 -0.062 0.000 1.087 96 S CA -0.355 57.834 58.200 -0.019 0.000 1.012 96 S CB 1.935 65.127 63.200 -0.013 0.000 1.044 96 S HN 0.745 nan 8.310 nan 0.000 0.485 97 V N 2.802 122.693 119.914 -0.038 0.000 2.435 97 V HA 0.514 4.634 4.120 0.000 0.000 0.290 97 V C 0.131 176.195 176.094 -0.050 0.000 1.030 97 V CA -0.634 61.632 62.300 -0.057 0.000 0.881 97 V CB 1.323 33.113 31.823 -0.055 0.000 0.983 97 V HN 0.870 nan 8.190 nan 0.000 0.445 98 V N 5.419 125.295 119.914 -0.064 0.000 3.234 98 V HA 0.659 4.779 4.120 0.000 0.000 0.317 98 V C -0.164 175.912 176.094 -0.031 0.000 1.081 98 V CA -0.672 61.605 62.300 -0.039 0.000 1.037 98 V CB 1.832 33.626 31.823 -0.049 0.000 1.148 98 V HN 0.683 nan 8.190 nan 0.000 0.453 99 L N 0.252 121.468 121.223 -0.012 0.000 2.612 99 L HA 0.525 4.865 4.340 0.000 0.000 0.256 99 L C -0.723 176.147 176.870 0.000 0.000 0.949 99 L CA -0.299 54.534 54.840 -0.011 0.000 0.867 99 L CB 2.649 44.700 42.059 -0.013 0.000 1.417 99 L HN 0.625 nan 8.230 nan 0.000 0.414 100 T N 1.847 116.402 114.554 0.002 0.000 2.940 100 T HA 0.848 5.198 4.350 0.000 0.000 0.288 100 T C -1.483 173.221 174.700 0.006 0.000 1.045 100 T CA -0.609 61.494 62.100 0.006 0.000 1.018 100 T CB 2.291 71.164 68.868 0.009 0.000 1.151 100 T HN 0.331 nan 8.240 nan 0.000 0.529 101 L N 1.869 123.095 121.223 0.005 0.000 2.676 101 L HA 0.417 4.757 4.340 0.000 0.000 0.262 101 L C -1.788 175.083 176.870 0.002 0.000 0.932 101 L CA -0.136 54.706 54.840 0.004 0.000 0.932 101 L CB 1.893 43.949 42.059 -0.005 0.000 1.355 101 L HN 0.700 nan 8.230 nan 0.000 0.421 102 Q N 3.548 123.356 119.800 0.012 0.000 2.315 102 Q HA 0.942 5.282 4.340 0.000 0.000 0.273 102 Q C -1.373 174.646 176.000 0.032 0.000 1.053 102 Q CA -0.809 55.001 55.803 0.012 0.000 0.817 102 Q CB 2.683 31.433 28.738 0.021 0.000 1.326 102 Q HN 0.777 nan 8.270 nan 0.000 0.423 103 A N 2.423 125.259 122.820 0.026 0.000 2.520 103 A HA 0.828 5.148 4.320 0.000 0.000 0.298 103 A C -2.035 175.610 177.584 0.102 0.000 1.051 103 A CA -0.469 51.607 52.037 0.065 0.000 0.690 103 A CB 1.283 20.303 19.000 0.033 0.000 1.281 103 A HN 0.712 nan 8.150 nan 0.000 0.402 104 F N 1.353 121.304 119.950 0.001 0.000 2.556 104 F HA 0.555 5.082 4.527 0.000 0.000 0.314 104 F C 0.956 176.757 175.800 0.001 0.000 1.106 104 F CA -0.816 57.184 58.000 0.001 0.000 0.911 104 F CB 2.001 41.003 39.000 0.003 0.000 1.190 104 F HN 0.795 nan 8.300 nan 0.000 0.448 105 G N 3.848 112.969 108.800 0.536 0.000 2.843 105 G HA2 0.010 3.971 3.960 0.000 0.000 0.275 105 G HA3 0.010 3.971 3.960 0.000 0.000 0.275 105 G C 0.487 175.426 174.900 0.066 0.000 0.709 105 G CA 0.038 45.273 45.100 0.226 0.000 2.089 105 G HN 0.798 nan 8.290 nan 0.000 0.571 106 E N 1.587 121.781 120.200 -0.009 0.000 2.001 106 E HA -0.098 4.253 4.350 0.000 0.000 0.193 106 E C 2.091 178.650 176.600 -0.068 0.000 0.994 106 E CA 1.102 57.428 56.400 -0.123 0.000 0.815 106 E CB -0.100 29.548 29.700 -0.086 0.000 0.770 106 E HN 0.466 nan 8.360 nan 0.000 0.453 107 S N 0.692 116.378 115.700 -0.023 0.000 2.531 107 S HA 0.075 4.545 4.470 0.000 0.000 0.279 107 S C 0.210 174.809 174.600 -0.002 0.000 1.305 107 S CA -0.330 57.863 58.200 -0.012 0.000 1.058 107 S CB 1.021 64.223 63.200 0.003 0.000 0.899 107 S HN 0.198 nan 8.310 nan 0.000 0.493 108 E N 1.905 122.102 120.200 -0.005 0.000 2.379 108 E HA 0.059 4.409 4.350 0.000 0.000 0.209 108 E C -0.119 176.486 176.600 0.007 0.000 1.284 108 E CA -0.092 56.309 56.400 0.002 0.000 1.333 108 E CB -0.331 29.367 29.700 -0.002 0.000 1.307 108 E HN 0.771 nan 8.360 nan 0.000 0.441 109 S N -0.624 115.083 115.700 0.011 0.000 2.359 109 S HA 0.094 4.564 4.470 0.000 0.000 0.148 109 S C -0.204 174.407 174.600 0.018 0.000 1.610 109 S CA -0.782 57.426 58.200 0.013 0.000 1.274 109 S CB 0.582 63.789 63.200 0.012 0.000 1.380 109 S HN 0.034 nan 8.310 nan 0.000 0.380 110 T N 2.240 116.803 114.554 0.016 0.000 1.972 110 T HA -0.155 4.195 4.350 0.000 0.000 0.577 110 T C 0.249 174.959 174.700 0.017 0.000 0.896 110 T CA 1.312 63.420 62.100 0.013 0.000 3.068 110 T CB -1.394 67.478 68.868 0.008 0.000 1.801 110 T HN 0.797 nan 8.240 nan 0.000 0.401 111 T N 5.391 119.957 114.554 0.020 0.000 2.897 111 T HA 0.320 4.670 4.350 0.000 0.000 0.294 111 T C 0.751 175.448 174.700 -0.005 0.000 1.004 111 T CA -0.627 61.491 62.100 0.030 0.000 1.106 111 T CB 0.809 69.705 68.868 0.047 0.000 0.949 111 T HN 0.538 nan 8.240 nan 0.000 0.520 112 N N 0.775 119.478 118.700 0.006 0.000 2.417 112 N HA 0.527 5.267 4.740 0.000 0.000 0.300 112 N C -1.216 174.185 175.510 -0.182 0.000 1.102 112 N CA -0.730 52.225 53.050 -0.158 0.000 0.886 112 N CB 1.688 40.024 38.487 -0.252 0.000 1.203 112 N HN 0.234 nan 8.380 nan 0.000 0.496 113 V N 3.071 122.768 119.914 -0.362 0.000 2.326 113 V HA 0.348 4.468 4.120 0.000 0.000 0.281 113 V C -1.088 174.799 176.094 -0.344 0.000 1.015 113 V CA -0.586 61.587 62.300 -0.213 0.000 0.823 113 V CB -0.313 31.424 31.823 -0.145 0.000 1.009 113 V HN 0.562 nan 8.190 nan 0.000 0.436 114 Y N 1.642 121.928 120.300 -0.023 0.000 2.567 114 Y HA 0.339 4.889 4.550 0.000 0.000 0.333 114 Y C 1.795 177.680 175.900 -0.025 0.000 1.106 114 Y CA -0.345 57.739 58.100 -0.027 0.000 1.157 114 Y CB 1.744 40.193 38.460 -0.019 0.000 1.277 114 Y HN 0.607 nan 8.280 nan 0.000 0.490 115 S N 0.647 116.434 115.700 0.145 0.000 2.407 115 S HA -0.324 4.146 4.470 0.000 0.000 0.235 115 S C 1.664 176.306 174.600 0.071 0.000 1.036 115 S CA 1.837 60.078 58.200 0.068 0.000 1.013 115 S CB -0.576 62.651 63.200 0.045 0.000 0.820 115 S HN 0.823 nan 8.310 nan 0.000 0.476 116 K N 2.024 122.480 120.400 0.093 0.000 2.001 116 K HA -0.219 4.101 4.320 0.000 0.000 0.214 116 K C 1.258 177.895 176.600 0.062 0.000 1.050 116 K CA 1.865 58.189 56.287 0.061 0.000 0.934 116 K CB -1.205 31.314 32.500 0.032 0.000 0.718 116 K HN 0.326 nan 8.250 nan 0.000 0.443 117 D N 1.490 121.936 120.400 0.077 0.000 2.435 117 D HA -0.128 4.512 4.640 0.000 0.000 0.224 117 D C 0.249 176.574 176.300 0.041 0.000 0.987 117 D CA 0.798 54.835 54.000 0.061 0.000 0.989 117 D CB -0.380 40.462 40.800 0.071 0.000 0.861 117 D HN 0.332 nan 8.370 nan 0.000 0.512 118 L N 1.187 122.432 121.223 0.037 0.000 2.281 118 L HA 0.166 4.506 4.340 0.000 0.000 0.285 118 L C 0.127 177.011 176.870 0.024 0.000 1.074 118 L CA -0.580 54.273 54.840 0.022 0.000 0.817 118 L CB 1.568 43.636 42.059 0.014 0.000 1.168 118 L HN -0.294 nan 8.230 nan 0.000 0.434 119 V N 5.188 125.111 119.914 0.015 0.000 2.348 119 V HA 0.233 4.353 4.120 0.000 0.000 0.270 119 V C 0.563 176.654 176.094 -0.004 0.000 1.037 119 V CA -0.375 61.934 62.300 0.014 0.000 0.872 119 V CB 1.124 32.956 31.823 0.015 0.000 1.002 119 V HN 0.527 nan 8.190 nan 0.000 0.464 120 I N 5.219 125.779 120.570 -0.016 0.000 2.349 120 I HA 0.036 4.206 4.170 0.000 0.000 0.302 120 I C 1.313 177.409 176.117 -0.034 0.000 1.180 120 I CA 0.064 61.332 61.300 -0.053 0.000 1.405 120 I CB 0.538 38.465 38.000 -0.121 0.000 1.474 120 I HN 0.437 nan 8.210 nan 0.000 0.632 121 V N 3.385 123.284 119.914 -0.025 0.000 2.809 121 V HA -0.146 3.974 4.120 0.000 0.000 0.256 121 V C 1.547 177.624 176.094 -0.027 0.000 1.080 121 V CA 1.050 63.339 62.300 -0.018 0.000 1.102 121 V CB -0.665 31.152 31.823 -0.009 0.000 0.705 121 V HN 0.856 nan 8.190 nan 0.000 0.475 122 S N 0.980 116.653 115.700 -0.045 0.000 2.624 122 S HA 0.187 4.657 4.470 0.000 0.000 0.263 122 S C 0.056 174.629 174.600 -0.044 0.000 1.287 122 S CA -0.506 57.662 58.200 -0.053 0.000 0.990 122 S CB 0.556 63.708 63.200 -0.080 0.000 0.950 122 S HN 0.447 nan 8.310 nan 0.000 0.561 123 N N 0.264 118.941 118.700 -0.039 0.000 2.405 123 N HA 0.128 4.868 4.740 0.000 0.000 0.260 123 N C 0.386 175.877 175.510 -0.031 0.000 1.152 123 N CA -0.269 52.765 53.050 -0.027 0.000 0.948 123 N CB -0.228 38.247 38.487 -0.019 0.000 1.111 123 N HN 0.683 nan 8.380 nan 0.000 0.485 124 L N 2.951 124.157 121.223 -0.027 0.000 2.362 124 L HA -0.018 4.323 4.340 0.000 0.000 0.219 124 L C 0.892 177.755 176.870 -0.012 0.000 1.134 124 L CA 0.237 55.060 54.840 -0.028 0.000 0.807 124 L CB -0.301 41.746 42.059 -0.018 0.000 0.927 124 L HN 0.627 nan 8.230 nan 0.000 0.447 125 M N -0.468 119.129 119.600 -0.006 0.000 2.856 125 M HA -0.184 4.296 4.480 0.000 0.000 0.189 125 M C 0.878 177.182 176.300 0.006 0.000 0.612 125 M CA 1.074 56.373 55.300 -0.001 0.000 0.673 125 M CB -2.672 29.926 32.600 -0.004 0.000 2.440 125 M HN 0.484 nan 8.290 nan 0.000 0.437 126 G N 2.028 110.835 108.800 0.013 0.000 2.415 126 G HA2 -0.190 3.770 3.960 0.000 0.000 0.283 126 G HA3 -0.190 3.770 3.960 0.000 0.000 0.283 126 G C -0.009 174.904 174.900 0.020 0.000 1.014 126 G CA 0.579 45.690 45.100 0.020 0.000 1.323 126 G HN 1.059 nan 8.290 nan 0.000 0.502 127 R N -0.851 119.666 120.500 0.029 0.000 2.725 127 R HA 0.322 4.662 4.340 0.000 0.000 0.254 127 R C -0.883 175.445 176.300 0.047 0.000 1.076 127 R CA -1.248 54.869 56.100 0.028 0.000 0.940 127 R CB 0.438 30.746 30.300 0.014 0.000 1.260 127 R HN 0.029 nan 8.270 nan 0.000 0.466 128 N N 2.466 121.198 118.700 0.053 0.000 2.399 128 N HA 0.229 4.970 4.740 0.000 0.000 0.284 128 N C -0.808 174.737 175.510 0.060 0.000 1.283 128 N CA 0.633 53.732 53.050 0.081 0.000 0.972 128 N CB -0.019 38.504 38.487 0.059 0.000 1.328 128 N HN 0.477 nan 8.380 nan 0.000 0.486 129 I N -0.434 120.169 120.570 0.055 0.000 2.771 129 I HA 0.180 4.351 4.170 0.000 0.000 0.291 129 I C 0.764 176.823 176.117 -0.096 0.000 1.527 129 I CA -0.610 60.687 61.300 -0.005 0.000 1.024 129 I CB 1.987 39.975 38.000 -0.020 0.000 1.388 129 I HN 0.499 nan 8.210 nan 0.000 0.447 130 G N 3.311 112.063 108.800 -0.080 0.000 2.205 130 G HA2 -0.209 3.751 3.960 0.000 0.000 0.261 130 G HA3 -0.209 3.751 3.960 0.000 0.000 0.261 130 G C 0.240 175.033 174.900 -0.179 0.000 0.980 130 G CA -0.071 44.945 45.100 -0.140 0.000 0.632 130 G HN 0.656 nan 8.290 nan 0.000 0.533 131 H N 1.072 120.141 119.070 -0.000 0.000 2.722 131 H HA 0.285 4.841 4.556 0.000 0.000 0.328 131 H C -2.145 173.181 175.328 -0.003 0.000 1.067 131 H CA -1.454 54.593 56.048 -0.002 0.000 1.447 131 H CB 1.107 30.868 29.762 -0.002 0.000 1.469 131 H HN 0.022 nan 8.280 nan 0.000 0.544 132 P HA -0.031 nan 4.420 nan 0.000 0.232 132 P C 0.192 177.522 177.300 0.051 0.000 1.606 132 P CA 0.062 63.197 63.100 0.059 0.000 1.105 132 P CB -0.928 30.805 31.700 0.054 0.000 1.919 133 I N 1.452 122.051 120.570 0.049 0.000 3.435 133 I HA -0.227 3.943 4.170 0.000 0.000 0.354 133 I C 0.812 176.940 176.117 0.018 0.000 1.211 133 I CA 1.205 62.524 61.300 0.031 0.000 1.512 133 I CB -0.389 37.624 38.000 0.022 0.000 1.295 133 I HN 0.212 nan 8.210 nan 0.000 0.472 134 I N 7.281 127.857 120.570 0.010 0.000 2.530 134 I HA 0.272 4.442 4.170 0.000 0.000 0.297 134 I C 0.411 176.526 176.117 -0.004 0.000 1.011 134 I CA -0.421 60.880 61.300 0.001 0.000 1.107 134 I CB 1.849 39.844 38.000 -0.008 0.000 1.285 134 I HN 0.614 nan 8.210 nan 0.000 0.436 135 Q N 1.750 121.548 119.800 -0.004 0.000 2.040 135 Q HA 0.096 4.436 4.340 0.000 0.000 0.212 135 Q C -0.248 175.747 176.000 -0.007 0.000 0.766 135 Q CA -0.309 55.491 55.803 -0.004 0.000 0.967 135 Q CB 1.179 29.918 28.738 0.001 0.000 1.202 135 Q HN 0.628 nan 8.270 nan 0.000 0.446 136 D N 1.728 122.121 120.400 -0.012 0.000 2.419 136 D HA -0.076 4.564 4.640 0.000 0.000 0.236 136 D C 0.793 177.077 176.300 -0.026 0.000 1.165 136 D CA 0.608 54.598 54.000 -0.017 0.000 0.882 136 D CB 1.139 41.920 40.800 -0.031 0.000 1.201 136 D HN 0.011 nan 8.370 nan 0.000 0.443 137 K N 2.002 122.387 120.400 -0.025 0.000 2.009 137 K HA -0.232 4.088 4.320 0.000 0.000 0.210 137 K C 1.318 177.896 176.600 -0.038 0.000 1.049 137 K CA 1.539 57.810 56.287 -0.025 0.000 0.929 137 K CB 0.121 32.609 32.500 -0.020 0.000 0.714 137 K HN 0.361 nan 8.250 nan 0.000 0.440 138 E N -1.050 119.116 120.200 -0.057 0.000 2.002 138 E HA 0.045 4.395 4.350 0.000 0.000 0.196 138 E C 0.673 177.228 176.600 -0.075 0.000 0.974 138 E CA 1.471 57.828 56.400 -0.072 0.000 0.853 138 E CB -0.005 29.631 29.700 -0.108 0.000 0.808 138 E HN 0.460 nan 8.360 nan 0.000 0.492 139 G N 0.229 108.966 108.800 -0.105 0.000 4.357 139 G HA2 0.134 4.094 3.960 0.000 0.000 0.234 139 G HA3 0.134 4.094 3.960 0.000 0.000 0.234 139 G C -0.865 173.962 174.900 -0.122 0.000 3.600 139 G CA -0.325 44.721 45.100 -0.089 0.000 0.615 139 G HN 0.235 nan 8.290 nan 0.000 0.209 140 N N 0.276 118.887 118.700 -0.148 0.000 2.498 140 N HA 0.126 4.866 4.740 0.000 0.000 0.272 140 N C 0.728 176.224 175.510 -0.023 0.000 1.534 140 N CA -0.071 52.871 53.050 -0.179 0.000 0.873 140 N CB 0.518 38.646 38.487 -0.598 0.000 1.415 140 N HN 0.522 nan 8.380 nan 0.000 0.496 141 G N 0.653 109.459 108.800 0.010 0.000 2.469 141 G HA2 0.242 4.202 3.960 0.000 0.000 0.229 141 G HA3 0.242 4.202 3.960 0.000 0.000 0.229 141 G C 0.546 175.505 174.900 0.100 0.000 1.222 141 G CA 0.452 45.584 45.100 0.053 0.000 0.861 141 G HN 0.550 nan 8.290 nan 0.000 0.538 142 V N 1.590 121.555 119.914 0.084 0.000 4.190 142 V HA -0.189 3.931 4.120 0.000 0.000 0.437 142 V C 0.294 176.417 176.094 0.049 0.000 0.680 142 V CA 0.504 62.830 62.300 0.044 0.000 1.799 142 V CB -1.317 30.507 31.823 0.001 0.000 2.188 142 V HN 1.229 nan 8.190 nan 0.000 0.488 143 L N 5.807 127.031 121.223 0.003 0.000 2.456 143 L HA 0.350 4.691 4.340 0.000 0.000 0.277 143 L C 1.046 177.791 176.870 -0.208 0.000 1.124 143 L CA 0.636 55.356 54.840 -0.199 0.000 0.880 143 L CB 0.348 42.268 42.059 -0.233 0.000 1.192 143 L HN 0.507 nan 8.230 nan 0.000 0.463 144 I N 3.722 124.159 120.570 -0.221 0.000 2.060 144 I HA -0.179 3.991 4.170 0.000 0.000 0.233 144 I C 1.095 177.073 176.117 -0.233 0.000 1.054 144 I CA 1.837 63.020 61.300 -0.195 0.000 1.318 144 I CB 0.057 37.966 38.000 -0.151 0.000 1.054 144 I HN 0.907 nan 8.210 nan 0.000 0.395 145 C N -1.770 117.389 119.300 -0.236 0.000 3.293 145 C HA 0.556 5.016 4.460 0.000 0.000 0.362 145 C C -1.331 173.544 174.990 -0.193 0.000 1.539 145 C CA -1.224 57.666 59.018 -0.213 0.000 1.201 145 C CB 1.436 29.058 27.740 -0.196 0.000 1.770 145 C HN 0.236 nan 8.230 nan 0.000 0.440 146 K N 0.816 121.134 120.400 -0.137 0.000 2.395 146 K HA 0.899 5.219 4.320 0.000 0.000 0.247 146 K C -1.400 175.167 176.600 -0.056 0.000 0.973 146 K CA -0.538 55.689 56.287 -0.100 0.000 0.828 146 K CB 2.061 34.512 32.500 -0.083 0.000 1.272 146 K HN 0.848 nan 8.250 nan 0.000 0.439 147 L N -1.560 119.645 121.223 -0.029 0.000 2.493 147 L HA 0.580 4.920 4.340 0.000 0.000 0.265 147 L C -0.009 176.874 176.870 0.021 0.000 0.954 147 L CA -1.210 53.629 54.840 -0.002 0.000 0.844 147 L CB 1.900 43.963 42.059 0.006 0.000 1.302 147 L HN 0.552 nan 8.230 nan 0.000 0.405 148 R N 1.694 122.209 120.500 0.025 0.000 1.523 148 R HA 0.241 4.581 4.340 0.000 0.000 0.081 148 R C 1.057 177.391 176.300 0.056 0.000 0.519 148 R CA 0.070 56.190 56.100 0.033 0.000 2.012 148 R CB 0.167 30.482 30.300 0.026 0.000 0.617 148 R HN 0.828 nan 8.270 nan 0.000 0.747 149 K N -0.824 119.608 120.400 0.054 0.000 2.269 149 K HA -0.210 4.110 4.320 0.000 0.000 0.230 149 K C 1.188 177.867 176.600 0.132 0.000 0.812 149 K CA 1.969 58.297 56.287 0.069 0.000 0.996 149 K CB -0.848 31.688 32.500 0.061 0.000 0.541 149 K HN 0.679 nan 8.250 nan 0.000 0.801 150 G N 1.400 110.306 108.800 0.177 0.000 4.637 150 G HA2 0.113 4.073 3.960 0.000 0.000 0.308 150 G HA3 0.113 4.073 3.960 0.000 0.000 0.308 150 G C -0.710 174.302 174.900 0.188 0.000 1.377 150 G CA -0.271 45.053 45.100 0.373 0.000 1.176 150 G HN 0.248 nan 8.290 nan 0.000 0.601 151 Q N 0.820 120.692 119.800 0.119 0.000 2.307 151 Q HA 0.211 4.551 4.340 0.000 0.000 0.259 151 Q C -0.365 175.588 176.000 -0.079 0.000 0.998 151 Q CA 0.100 55.907 55.803 0.006 0.000 0.923 151 Q CB 1.915 30.663 28.738 0.017 0.000 1.196 151 Q HN 0.563 nan 8.270 nan 0.000 0.416 152 E N 2.752 122.823 120.200 -0.214 0.000 2.227 152 E HA 0.573 4.924 4.350 0.000 0.000 0.268 152 E C -1.610 174.891 176.600 -0.165 0.000 0.990 152 E CA -0.831 55.379 56.400 -0.318 0.000 0.856 152 E CB 1.132 30.519 29.700 -0.523 0.000 1.159 152 E HN 0.363 nan 8.360 nan 0.000 0.401 153 L N 2.705 123.848 121.223 -0.133 0.000 2.505 153 L HA 0.446 4.786 4.340 0.000 0.000 0.266 153 L C -1.720 175.110 176.870 -0.067 0.000 0.954 153 L CA -0.221 54.570 54.840 -0.081 0.000 0.852 153 L CB 1.590 43.615 42.059 -0.056 0.000 1.282 153 L HN 0.430 nan 8.230 nan 0.000 0.403 154 K N 5.729 126.096 120.400 -0.055 0.000 2.656 154 K HA 0.539 4.859 4.320 0.000 0.000 0.241 154 K C -1.054 175.532 176.600 -0.023 0.000 0.967 154 K CA -0.456 55.809 56.287 -0.037 0.000 0.946 154 K CB 1.496 33.970 32.500 -0.043 0.000 1.164 154 K HN 0.536 nan 8.250 nan 0.000 0.459 155 L N 0.543 121.757 121.223 -0.014 0.000 2.935 155 L HA 0.622 4.962 4.340 0.000 0.000 0.214 155 L C -0.211 176.661 176.870 0.002 0.000 1.574 155 L CA -0.678 54.158 54.840 -0.007 0.000 1.628 155 L CB 1.652 43.706 42.059 -0.008 0.000 2.455 155 L HN 0.517 nan 8.230 nan 0.000 0.578 156 T N -0.489 114.069 114.554 0.008 0.000 3.758 156 T HA 0.137 4.487 4.350 0.000 0.000 0.443 156 T C -1.281 173.433 174.700 0.024 0.000 1.245 156 T CA -0.783 61.327 62.100 0.017 0.000 1.066 156 T CB 0.117 69.000 68.868 0.025 0.000 1.371 156 T HN 0.537 nan 8.240 nan 0.000 0.434 157 C N 2.268 121.583 119.300 0.025 0.000 2.871 157 C HA 1.009 5.469 4.460 0.000 0.000 0.351 157 C C -0.364 174.658 174.990 0.053 0.000 1.338 157 C CA -0.687 58.350 59.018 0.032 0.000 1.686 157 C CB 1.776 29.523 27.740 0.011 0.000 2.135 157 C HN 0.816 nan 8.230 nan 0.000 0.476 158 V N 1.007 120.961 119.914 0.068 0.000 2.655 158 V HA 0.679 4.799 4.120 0.000 0.000 0.301 158 V C 0.006 176.154 176.094 0.091 0.000 1.082 158 V CA -0.291 62.068 62.300 0.099 0.000 0.899 158 V CB 1.257 33.197 31.823 0.195 0.000 1.014 158 V HN 1.148 nan 8.190 nan 0.000 0.429 159 A N 4.897 127.759 122.820 0.069 0.000 2.279 159 A HA 0.951 5.271 4.320 0.000 0.000 0.303 159 A C -0.207 177.457 177.584 0.132 0.000 1.108 159 A CA -0.447 51.642 52.037 0.087 0.000 0.830 159 A CB 1.058 20.085 19.000 0.044 0.000 1.106 159 A HN 0.838 nan 8.150 nan 0.000 0.493 160 K N 0.223 120.749 120.400 0.211 0.000 2.522 160 K HA 0.340 4.661 4.320 0.000 0.000 0.275 160 K C -0.330 176.380 176.600 0.183 0.000 1.006 160 K CA -0.912 55.490 56.287 0.192 0.000 0.890 160 K CB 2.102 34.750 32.500 0.246 0.000 1.475 160 K HN 0.675 nan 8.250 nan 0.000 0.441 161 K N 0.112 120.485 120.400 -0.045 0.000 3.065 161 K HA 0.351 4.671 4.320 0.000 0.000 0.355 161 K C -0.038 176.291 176.600 -0.453 0.000 1.026 161 K CA 1.237 57.348 56.287 -0.294 0.000 1.177 161 K CB -0.134 31.871 32.500 -0.825 0.000 1.076 161 K HN 0.799 nan 8.250 nan 0.000 0.456 162 G N -0.313 108.061 108.800 -0.711 0.000 2.592 162 G HA2 0.126 4.086 3.960 0.000 0.000 0.685 162 G HA3 0.126 4.086 3.960 0.000 0.000 0.685 162 G C -1.117 173.224 174.900 -0.931 0.000 1.278 162 G CA -0.364 43.956 45.100 -1.300 0.000 0.822 162 G HN 0.518 nan 8.290 nan 0.000 0.652 163 I N -0.972 119.279 120.570 -0.531 0.000 3.170 163 I HA 0.866 5.036 4.170 0.000 0.000 0.312 163 I C 1.332 177.539 176.117 0.150 0.000 1.085 163 I CA -0.819 60.439 61.300 -0.070 0.000 0.999 163 I CB 0.801 38.791 38.000 -0.016 0.000 1.233 163 I HN 1.375 nan 8.210 nan 0.000 0.467 164 A N 1.314 124.246 122.820 0.187 0.000 2.178 164 A HA -0.066 4.254 4.320 0.000 0.000 0.218 164 A C 1.956 179.649 177.584 0.182 0.000 1.157 164 A CA 1.073 53.239 52.037 0.215 0.000 0.689 164 A CB -0.533 18.551 19.000 0.140 0.000 0.787 164 A HN 0.792 nan 8.150 nan 0.000 0.465 165 K N -0.318 120.153 120.400 0.119 0.000 1.984 165 K HA -0.111 4.209 4.320 0.000 0.000 0.209 165 K C 1.821 178.498 176.600 0.127 0.000 1.046 165 K CA 1.318 57.657 56.287 0.087 0.000 0.934 165 K CB -0.235 32.285 32.500 0.033 0.000 0.717 165 K HN 0.528 nan 8.250 nan 0.000 0.438 166 E N -0.219 120.055 120.200 0.122 0.000 2.160 166 E HA -0.140 4.210 4.350 0.000 0.000 0.195 166 E C 0.255 177.096 176.600 0.402 0.000 0.991 166 E CA 1.106 57.610 56.400 0.173 0.000 0.810 166 E CB 0.103 29.812 29.700 0.015 0.000 0.742 166 E HN 0.331 nan 8.360 nan 0.000 0.466 167 H N -3.838 115.474 119.070 0.403 0.000 3.057 167 H HA 0.246 4.803 4.556 0.000 0.000 0.308 167 H C -0.445 175.070 175.328 0.313 0.000 1.276 167 H CA 0.097 56.355 56.048 0.349 0.000 1.325 167 H CB 1.090 31.064 29.762 0.354 0.000 1.963 167 H HN -0.057 nan 8.280 nan 0.000 0.524 168 A N 3.215 126.198 122.820 0.271 0.000 2.119 168 A HA -0.093 4.227 4.320 0.000 0.000 0.216 168 A C 1.953 179.428 177.584 -0.181 0.000 1.152 168 A CA 1.020 53.090 52.037 0.056 0.000 0.708 168 A CB -0.466 18.574 19.000 0.067 0.000 0.805 168 A HN 0.704 nan 8.150 nan 0.000 0.460 169 K N -1.380 118.616 120.400 -0.674 0.000 2.360 169 K HA -0.173 4.147 4.320 0.000 0.000 0.201 169 K C 1.527 177.874 176.600 -0.420 0.000 1.046 169 K CA 1.241 57.139 56.287 -0.648 0.000 0.940 169 K CB -0.215 31.722 32.500 -0.938 0.000 0.748 169 K HN 0.629 nan 8.250 nan 0.000 0.465 170 W N 2.166 123.402 121.300 -0.107 0.000 2.525 170 W HA 0.201 4.861 4.660 0.000 0.000 0.288 170 W C 0.878 177.383 176.519 -0.024 0.000 1.200 170 W CA 0.753 58.078 57.345 -0.034 0.000 1.349 170 W CB -0.845 28.624 29.460 0.015 0.000 1.102 170 W HN 0.194 nan 8.180 nan 0.000 0.558 171 G N 2.769 111.691 108.800 0.203 0.000 2.134 171 G HA2 -0.091 3.869 3.960 0.000 0.000 0.246 171 G HA3 -0.091 3.869 3.960 0.000 0.000 0.246 171 G C -1.251 173.696 174.900 0.079 0.000 1.024 171 G CA -0.385 44.788 45.100 0.121 0.000 0.895 171 G HN 0.061 nan 8.290 nan 0.000 0.420 172 P HA 0.090 nan 4.420 nan 0.000 0.238 172 P C 1.833 179.160 177.300 0.046 0.000 1.183 172 P CA 0.796 63.930 63.100 0.056 0.000 0.813 172 P CB 0.461 32.198 31.700 0.060 0.000 0.944 173 A N 1.923 124.772 122.820 0.049 0.000 1.848 173 A HA -0.006 4.315 4.320 0.000 0.000 0.217 173 A C 2.116 179.722 177.584 0.037 0.000 1.220 173 A CA 3.620 55.684 52.037 0.045 0.000 0.645 173 A CB -1.600 17.426 19.000 0.044 0.000 0.842 173 A HN 0.345 nan 8.150 nan 0.000 0.451 174 A N -3.680 119.158 122.820 0.030 0.000 3.891 174 A HA 0.361 4.681 4.320 0.000 0.000 0.247 174 A C 1.048 178.646 177.584 0.023 0.000 0.892 174 A CA 1.736 53.786 52.037 0.022 0.000 1.522 174 A CB -1.842 17.170 19.000 0.020 0.000 0.963 174 A HN 2.786 nan 8.150 nan 0.000 0.773 175 A N -1.771 121.066 122.820 0.029 0.000 2.290 175 A HA 0.546 4.866 4.320 0.000 0.000 0.274 175 A C -0.810 176.795 177.584 0.036 0.000 0.892 175 A CA 0.122 52.176 52.037 0.028 0.000 0.688 175 A CB -0.401 18.613 19.000 0.024 0.000 0.951 175 A HN 1.552 nan 8.150 nan 0.000 0.344 176 I N 0.975 121.568 120.570 0.039 0.000 3.145 176 I HA 0.537 4.707 4.170 0.000 0.000 0.313 176 I C 0.129 176.284 176.117 0.064 0.000 1.122 176 I CA -0.740 60.592 61.300 0.053 0.000 0.987 176 I CB 2.423 40.463 38.000 0.067 0.000 1.236 176 I HN 0.810 nan 8.210 nan 0.000 0.453 177 E N 1.700 121.943 120.200 0.073 0.000 2.249 177 E HA 0.625 4.975 4.350 0.000 0.000 0.263 177 E C -1.714 175.013 176.600 0.212 0.000 0.950 177 E CA -0.625 55.829 56.400 0.090 0.000 0.827 177 E CB 2.972 32.686 29.700 0.023 0.000 1.220 177 E HN 0.298 nan 8.360 nan 0.000 0.411 178 F N 0.920 120.867 119.950 -0.005 0.000 2.639 178 F HA 0.273 4.800 4.527 0.000 0.000 0.320 178 F C -1.166 174.670 175.800 0.060 0.000 1.128 178 F CA -0.240 57.786 58.000 0.042 0.000 1.037 178 F CB 1.608 40.637 39.000 0.049 0.000 1.288 178 F HN 0.488 nan 8.300 nan 0.000 0.463 179 E N 3.776 123.841 120.200 -0.224 0.000 2.422 179 E HA 0.528 4.878 4.350 0.000 0.000 0.280 179 E C -2.124 174.513 176.600 0.062 0.000 1.091 179 E CA -0.673 55.666 56.400 -0.102 0.000 0.849 179 E CB 2.831 32.474 29.700 -0.095 0.000 1.353 179 E HN 0.583 nan 8.360 nan 0.000 0.449 180 Y N -0.303 120.029 120.300 0.052 0.000 2.661 180 Y HA 0.365 4.915 4.550 0.000 0.000 0.339 180 Y C -0.784 175.129 175.900 0.022 0.000 1.186 180 Y CA -0.624 57.505 58.100 0.047 0.000 1.137 180 Y CB 0.396 38.772 38.460 -0.141 0.000 1.354 180 Y HN 0.614 nan 8.280 nan 0.000 0.469 181 D N 1.901 122.466 120.400 0.276 0.000 2.723 181 D HA -0.138 4.502 4.640 0.000 0.000 0.236 181 D C -1.479 174.832 176.300 0.018 0.000 1.138 181 D CA 1.140 55.238 54.000 0.164 0.000 0.676 181 D CB -0.025 40.910 40.800 0.225 0.000 1.069 181 D HN 0.554 nan 8.370 nan 0.000 0.430 182 P HA -0.204 nan 4.420 nan 0.000 0.218 182 P C 0.405 177.481 177.300 -0.373 0.000 1.152 182 P CA 1.450 64.342 63.100 -0.346 0.000 0.857 182 P CB -0.164 31.199 31.700 -0.560 0.000 0.787 183 W N 1.290 122.601 121.300 0.018 0.000 2.367 183 W HA 0.283 4.944 4.660 0.000 0.000 0.329 183 W C 0.571 177.134 176.519 0.072 0.000 1.066 183 W CA -0.973 56.394 57.345 0.035 0.000 1.435 183 W CB -0.628 28.846 29.460 0.024 0.000 1.296 183 W HN -0.120 nan 8.180 nan 0.000 0.401 184 N N 3.547 122.416 118.700 0.281 0.000 2.328 184 N HA -0.132 4.608 4.740 0.000 0.000 0.290 184 N C 0.855 176.510 175.510 0.242 0.000 1.355 184 N CA 0.893 54.091 53.050 0.246 0.000 1.009 184 N CB 0.419 39.110 38.487 0.339 0.000 1.426 184 N HN 0.402 nan 8.380 nan 0.000 0.488 185 K N 1.935 122.443 120.400 0.180 0.000 2.244 185 K HA 0.093 4.414 4.320 0.000 0.000 0.200 185 K C 0.646 177.336 176.600 0.149 0.000 1.052 185 K CA 0.474 56.851 56.287 0.150 0.000 0.980 185 K CB 0.293 32.836 32.500 0.072 0.000 0.838 185 K HN 0.312 nan 8.250 nan 0.000 0.481 186 L N 1.626 122.879 121.223 0.050 0.000 2.627 186 L HA 0.084 4.424 4.340 0.000 0.000 0.232 186 L C 0.060 177.082 176.870 0.254 0.000 1.150 186 L CA 0.693 55.551 54.840 0.029 0.000 0.917 186 L CB -0.416 41.382 42.059 -0.435 0.000 1.104 186 L HN 0.038 nan 8.230 nan 0.000 0.445 187 K N -0.191 120.384 120.400 0.292 0.000 3.003 187 K HA -0.292 4.028 4.320 0.000 0.000 0.257 187 K C 0.656 177.397 176.600 0.235 0.000 0.958 187 K CA 0.644 57.068 56.287 0.229 0.000 0.707 187 K CB -1.933 30.656 32.500 0.148 0.000 1.279 187 K HN 0.590 nan 8.250 nan 0.000 0.479 188 H N -0.631 118.496 119.070 0.095 0.000 2.562 188 H HA 0.004 4.560 4.556 0.000 0.000 0.272 188 H C 0.242 175.535 175.328 -0.057 0.000 1.019 188 H CA 0.481 56.564 56.048 0.058 0.000 1.160 188 H CB 0.496 30.335 29.762 0.129 0.000 1.334 188 H HN 0.217 nan 8.280 nan 0.000 0.611 189 T N -0.695 113.847 114.554 -0.021 0.000 2.840 189 T HA 0.048 4.398 4.350 0.000 0.000 0.317 189 T C -1.015 173.546 174.700 -0.231 0.000 1.401 189 T CA -0.907 61.067 62.100 -0.210 0.000 1.028 189 T CB 2.548 71.130 68.868 -0.475 0.000 1.317 189 T HN 0.038 nan 8.240 nan 0.000 0.495 190 D N 1.565 121.844 120.400 -0.200 0.000 2.483 190 D HA 0.249 4.889 4.640 0.000 0.000 0.281 190 D C -0.604 175.673 176.300 -0.039 0.000 1.174 190 D CA -0.300 53.643 54.000 -0.095 0.000 0.938 190 D CB 0.232 41.010 40.800 -0.037 0.000 1.002 190 D HN 0.466 nan 8.370 nan 0.000 0.501 191 Y N 0.599 120.915 120.300 0.027 0.000 2.887 191 Y HA -0.174 4.376 4.550 0.000 0.000 0.350 191 Y C 0.823 176.888 175.900 0.275 0.000 1.294 191 Y CA -0.053 58.164 58.100 0.196 0.000 1.622 191 Y CB 0.195 38.773 38.460 0.198 0.000 1.201 191 Y HN 0.373 nan 8.280 nan 0.000 0.546 192 W N 7.621 129.226 121.300 0.508 0.000 2.216 192 W HA 0.336 4.996 4.660 0.000 0.000 0.326 192 W C -0.928 175.743 176.519 0.253 0.000 1.319 192 W CA -0.473 57.006 57.345 0.224 0.000 1.213 192 W CB 0.218 29.817 29.460 0.231 0.000 1.171 192 W HN 0.458 nan 8.180 nan 0.000 0.557 193 Y N 1.815 121.791 120.300 -0.539 0.000 2.900 193 Y HA 0.513 5.063 4.550 0.000 0.000 0.318 193 Y C -0.146 175.311 175.900 -0.739 0.000 1.457 193 Y CA -2.035 55.754 58.100 -0.518 0.000 1.082 193 Y CB 0.653 39.026 38.460 -0.145 0.000 1.419 193 Y HN 0.480 nan 8.280 nan 0.000 0.459 194 E N -1.069 119.000 120.200 -0.219 0.000 2.505 194 E HA 0.217 4.567 4.350 0.000 0.000 0.212 194 E C 0.317 176.711 176.600 -0.342 0.000 0.825 194 E CA 0.557 56.795 56.400 -0.271 0.000 1.333 194 E CB 1.029 30.598 29.700 -0.218 0.000 1.319 194 E HN 0.738 nan 8.360 nan 0.000 0.658 195 Q N -0.770 118.759 119.800 -0.451 0.000 2.010 195 Q HA 0.134 4.474 4.340 0.000 0.000 0.215 195 Q C -0.968 174.732 176.000 -0.499 0.000 0.697 195 Q CA 0.052 55.583 55.803 -0.454 0.000 0.855 195 Q CB 1.698 30.293 28.738 -0.238 0.000 1.235 195 Q HN -0.110 nan 8.270 nan 0.000 0.442 196 D N -0.632 119.537 120.400 -0.385 0.000 2.861 196 D HA 0.218 4.859 4.640 0.000 0.000 0.216 196 D C 0.045 176.374 176.300 0.048 0.000 1.323 196 D CA 0.013 53.901 54.000 -0.186 0.000 0.917 196 D CB 1.850 42.593 40.800 -0.095 0.000 1.582 196 D HN -0.066 nan 8.370 nan 0.000 0.576 197 S N 1.978 117.827 115.700 0.247 0.000 2.398 197 S HA -0.193 4.278 4.470 0.000 0.000 0.220 197 S C 2.092 176.786 174.600 0.156 0.000 1.038 197 S CA 1.605 60.017 58.200 0.353 0.000 1.080 197 S CB -0.392 62.985 63.200 0.296 0.000 1.039 197 S HN 0.688 nan 8.310 nan 0.000 0.419 198 A N 2.009 124.872 122.820 0.072 0.000 1.869 198 A HA -0.277 4.043 4.320 0.000 0.000 0.218 198 A C 2.079 179.704 177.584 0.068 0.000 1.203 198 A CA 2.188 54.256 52.037 0.052 0.000 0.638 198 A CB -0.840 18.201 19.000 0.068 0.000 0.831 198 A HN 0.486 nan 8.150 nan 0.000 0.450 199 K N -0.732 119.696 120.400 0.047 0.000 2.000 199 K HA -0.241 4.079 4.320 0.000 0.000 0.218 199 K C 2.077 178.696 176.600 0.032 0.000 1.053 199 K CA 2.181 58.484 56.287 0.027 0.000 0.946 199 K CB -0.317 32.180 32.500 -0.006 0.000 0.723 199 K HN 0.677 nan 8.250 nan 0.000 0.446 200 E N -0.760 119.453 120.200 0.020 0.000 2.106 200 E HA -0.141 4.209 4.350 0.000 0.000 0.192 200 E C 0.049 176.636 176.600 -0.021 0.000 0.984 200 E CA 0.659 57.041 56.400 -0.031 0.000 0.806 200 E CB -0.007 29.640 29.700 -0.088 0.000 0.750 200 E HN 0.290 nan 8.360 nan 0.000 0.458 201 W N 2.074 123.393 121.300 0.032 0.000 2.342 201 W HA 0.222 4.882 4.660 0.000 0.000 0.310 201 W C -2.095 174.402 176.519 -0.037 0.000 1.128 201 W CA -2.628 54.728 57.345 0.017 0.000 1.322 201 W CB 0.733 30.169 29.460 -0.040 0.000 1.251 201 W HN -0.118 nan 8.180 nan 0.000 0.439 202 P HA -0.159 nan 4.420 nan 0.000 0.260 202 P C -0.398 176.934 177.300 0.055 0.000 1.172 202 P CA 0.328 63.516 63.100 0.147 0.000 0.760 202 P CB 0.493 32.280 31.700 0.146 0.000 0.773 203 Q N 2.694 122.482 119.800 -0.019 0.000 2.313 203 Q HA 0.221 4.561 4.340 0.000 0.000 0.266 203 Q C -0.155 175.749 176.000 -0.160 0.000 0.989 203 Q CA -0.295 55.416 55.803 -0.153 0.000 0.890 203 Q CB 0.446 29.125 28.738 -0.098 0.000 1.200 203 Q HN 0.575 nan 8.270 nan 0.000 0.396 204 S N 2.670 118.212 115.700 -0.262 0.000 2.585 204 S HA 0.158 4.628 4.470 0.000 0.000 0.277 204 S C 0.763 175.225 174.600 -0.229 0.000 1.241 204 S CA -0.692 57.378 58.200 -0.217 0.000 1.041 204 S CB 1.710 64.763 63.200 -0.244 0.000 0.987 204 S HN 0.881 nan 8.310 nan 0.000 0.512 205 K N 1.837 122.143 120.400 -0.156 0.000 2.127 205 K HA -0.232 4.088 4.320 0.000 0.000 0.208 205 K C 0.891 177.384 176.600 -0.178 0.000 1.047 205 K CA 1.770 57.988 56.287 -0.115 0.000 0.927 205 K CB -0.414 32.038 32.500 -0.080 0.000 0.716 205 K HN 0.640 nan 8.250 nan 0.000 0.450 206 N N 0.620 119.106 118.700 -0.357 0.000 2.617 206 N HA -0.065 4.675 4.740 0.000 0.000 0.198 206 N C 0.791 175.988 175.510 -0.522 0.000 1.317 206 N CA 0.447 53.118 53.050 -0.632 0.000 0.892 206 N CB -0.348 37.511 38.487 -1.047 0.000 1.041 206 N HN 0.335 nan 8.380 nan 0.000 0.450 207 C N 0.056 119.157 119.300 -0.331 0.000 2.492 207 C HA 0.049 4.509 4.460 0.000 0.000 0.279 207 C C 2.312 177.423 174.990 0.202 0.000 1.335 207 C CA -0.086 58.725 59.018 -0.345 0.000 1.734 207 C CB -0.291 27.107 27.740 -0.570 0.000 2.027 207 C HN 0.498 nan 8.230 nan 0.000 0.496 208 E N 0.492 120.825 120.200 0.221 0.000 1.997 208 E HA -0.224 4.126 4.350 0.000 0.000 0.201 208 E C 1.560 178.335 176.600 0.291 0.000 1.011 208 E CA 1.653 58.209 56.400 0.260 0.000 0.847 208 E CB -0.457 29.337 29.700 0.157 0.000 0.787 208 E HN 0.654 nan 8.360 nan 0.000 0.472 209 Y N 0.892 121.253 120.300 0.103 0.000 2.653 209 Y HA -0.148 4.402 4.550 0.000 0.000 0.271 209 Y C 0.593 176.605 175.900 0.186 0.000 1.177 209 Y CA 0.891 59.082 58.100 0.152 0.000 1.527 209 Y CB -0.519 38.078 38.460 0.229 0.000 0.955 209 Y HN 0.074 nan 8.280 nan 0.000 0.612 210 E N 0.152 120.569 120.200 0.362 0.000 2.256 210 E HA 0.155 4.505 4.350 0.000 0.000 0.268 210 E C -1.197 175.583 176.600 0.300 0.000 0.877 210 E CA -0.873 55.718 56.400 0.318 0.000 0.757 210 E CB 1.056 30.976 29.700 0.366 0.000 1.183 210 E HN -0.040 nan 8.360 nan 0.000 0.418 211 D N 4.855 125.339 120.400 0.140 0.000 2.450 211 D HA 0.092 4.732 4.640 0.000 0.000 0.247 211 D C -2.145 174.037 176.300 -0.197 0.000 1.162 211 D CA -0.954 53.045 54.000 -0.003 0.000 0.879 211 D CB 0.516 41.297 40.800 -0.032 0.000 1.163 211 D HN 0.191 nan 8.370 nan 0.000 0.472 212 P HA -0.048 nan 4.420 nan 0.000 0.271 212 P C -1.462 175.495 177.300 -0.571 0.000 1.228 212 P CA -0.651 61.812 63.100 -1.062 0.000 0.797 212 P CB 0.100 31.272 31.700 -0.879 0.000 0.914 213 P HA -0.256 nan 4.420 nan 0.000 0.208 213 P C -0.330 176.879 177.300 -0.152 0.000 1.195 213 P CA 1.555 64.530 63.100 -0.209 0.000 0.927 213 P CB -0.086 31.543 31.700 -0.119 0.000 0.778 214 N N -0.592 118.018 118.700 -0.150 0.000 3.222 214 N HA -0.077 4.664 4.740 0.000 0.000 0.268 214 N C 0.722 176.199 175.510 -0.055 0.000 1.088 214 N CA 0.536 53.525 53.050 -0.102 0.000 0.683 214 N CB -1.045 37.387 38.487 -0.092 0.000 1.148 214 N HN 0.194 nan 8.380 nan 0.000 0.558 215 E N 1.017 121.192 120.200 -0.042 0.000 2.164 215 E HA -0.308 4.042 4.350 0.000 0.000 0.233 215 E C 1.847 178.450 176.600 0.005 0.000 1.073 215 E CA 2.352 58.746 56.400 -0.010 0.000 0.941 215 E CB -0.542 29.152 29.700 -0.010 0.000 0.820 215 E HN 0.726 nan 8.360 nan 0.000 0.486 216 G N 2.377 111.176 108.800 -0.002 0.000 2.529 216 G HA2 -0.279 3.681 3.960 0.000 0.000 0.219 216 G HA3 -0.279 3.681 3.960 0.000 0.000 0.219 216 G C 0.448 175.355 174.900 0.013 0.000 1.177 216 G CA 0.970 46.073 45.100 0.005 0.000 0.773 216 G HN 0.206 nan 8.290 nan 0.000 0.573 217 D N 1.810 122.210 120.400 -0.000 0.000 2.844 217 D HA 0.016 4.656 4.640 0.000 0.000 0.217 217 D C -1.948 174.368 176.300 0.026 0.000 1.121 217 D CA 0.231 54.229 54.000 -0.003 0.000 0.829 217 D CB 0.315 41.100 40.800 -0.024 0.000 1.194 217 D HN 0.125 nan 8.370 nan 0.000 0.513 218 P HA 0.109 nan 4.420 nan 0.000 0.278 218 P C -0.149 177.193 177.300 0.070 0.000 1.238 218 P CA -0.610 62.527 63.100 0.061 0.000 0.794 218 P CB 0.363 32.085 31.700 0.035 0.000 0.955 219 F N 2.770 122.735 119.950 0.024 0.000 2.571 219 F HA -0.010 4.517 4.527 0.000 0.000 0.390 219 F C 0.691 176.472 175.800 -0.032 0.000 1.043 219 F CA -0.110 57.909 58.000 0.032 0.000 1.164 219 F CB -0.276 38.778 39.000 0.089 0.000 1.049 219 F HN 0.210 nan 8.300 nan 0.000 0.552 220 D N 6.481 126.425 120.400 -0.759 0.000 2.342 220 D HA -0.074 4.566 4.640 0.000 0.000 0.260 220 D C 0.389 176.078 176.300 -1.018 0.000 1.278 220 D CA 0.048 53.588 54.000 -0.768 0.000 0.910 220 D CB 0.294 40.800 40.800 -0.491 0.000 1.079 220 D HN 0.633 nan 8.370 nan 0.000 0.496 221 Y N 2.838 122.853 120.300 -0.475 0.000 2.503 221 Y HA 0.273 4.823 4.550 0.000 0.000 0.277 221 Y C 1.848 177.684 175.900 -0.107 0.000 1.102 221 Y CA 0.061 58.018 58.100 -0.238 0.000 1.261 221 Y CB -0.319 38.189 38.460 0.079 0.000 1.096 221 Y HN 0.142 nan 8.280 nan 0.000 0.546 222 K N 1.436 121.821 120.400 -0.025 0.000 2.362 222 K HA 0.144 4.464 4.320 0.000 0.000 0.200 222 K C 0.994 177.582 176.600 -0.022 0.000 1.046 222 K CA 0.496 56.823 56.287 0.068 0.000 0.952 222 K CB -0.235 32.259 32.500 -0.009 0.000 0.753 222 K HN 0.369 nan 8.250 nan 0.000 0.466 223 A N 1.831 124.583 122.820 -0.115 0.000 2.520 223 A HA -0.001 4.319 4.320 0.000 0.000 0.235 223 A C 0.113 177.668 177.584 -0.048 0.000 1.065 223 A CA 0.397 52.368 52.037 -0.109 0.000 0.764 223 A CB 0.281 19.173 19.000 -0.180 0.000 1.002 223 A HN 0.217 nan 8.150 nan 0.000 0.502 224 Q N -0.449 119.320 119.800 -0.051 0.000 3.146 224 Q HA 0.658 4.998 4.340 0.000 0.000 0.318 224 Q C -0.638 175.311 176.000 -0.085 0.000 0.992 224 Q CA -0.836 54.952 55.803 -0.025 0.000 0.809 224 Q CB 1.890 30.630 28.738 0.003 0.000 1.490 224 Q HN 0.901 nan 8.270 nan 0.000 0.493 225 A N 1.428 124.201 122.820 -0.078 0.000 2.366 225 A HA 0.363 4.683 4.320 0.000 0.000 0.322 225 A C -1.073 176.331 177.584 -0.300 0.000 1.397 225 A CA -0.126 51.767 52.037 -0.240 0.000 0.984 225 A CB -0.022 18.844 19.000 -0.223 0.000 1.149 225 A HN 0.437 nan 8.150 nan 0.000 0.540 226 D N 1.570 121.693 120.400 -0.462 0.000 2.498 226 D HA 0.587 5.228 4.640 0.000 0.000 0.247 226 D C -0.725 175.129 176.300 -0.743 0.000 1.070 226 D CA 0.603 54.327 54.000 -0.460 0.000 0.842 226 D CB 1.648 42.322 40.800 -0.211 0.000 1.361 226 D HN 0.580 nan 8.370 nan 0.000 0.484 227 T N 1.741 115.839 114.554 -0.760 0.000 0.957 227 T HA -0.173 4.177 4.350 0.000 0.000 0.730 227 T C -0.837 173.226 174.700 -1.061 0.000 0.983 227 T CA 0.200 61.891 62.100 -0.681 0.000 3.858 227 T CB -1.343 67.242 68.868 -0.472 0.000 2.186 227 T HN 0.219 nan 8.240 nan 0.000 0.390 228 F N 2.813 122.504 119.950 -0.431 0.000 2.493 228 F HA 0.606 5.133 4.527 0.000 0.000 0.329 228 F C 0.051 175.501 175.800 -0.583 0.000 1.126 228 F CA -1.471 56.247 58.000 -0.470 0.000 0.937 228 F CB 1.002 39.708 39.000 -0.491 0.000 1.146 228 F HN 0.410 nan 8.300 nan 0.000 0.442 229 Y N 3.401 123.580 120.300 -0.202 0.000 2.336 229 Y HA 0.630 5.180 4.550 0.000 0.000 0.335 229 Y C 0.214 175.905 175.900 -0.348 0.000 1.046 229 Y CA -0.796 57.141 58.100 -0.273 0.000 1.198 229 Y CB 0.627 38.923 38.460 -0.273 0.000 1.182 229 Y HN 0.469 nan 8.280 nan 0.000 0.502 230 M N 2.449 121.816 119.600 -0.389 0.000 2.619 230 M HA 0.370 4.850 4.480 0.000 0.000 0.297 230 M C -1.212 174.820 176.300 -0.446 0.000 1.229 230 M CA -0.834 54.227 55.300 -0.398 0.000 0.860 230 M CB 2.718 35.037 32.600 -0.469 0.000 1.741 230 M HN 0.630 nan 8.290 nan 0.000 0.462 231 N N 0.669 119.246 118.700 -0.205 0.000 2.577 231 N HA 0.441 5.181 4.740 0.000 0.000 0.275 231 N C -1.945 173.560 175.510 -0.009 0.000 1.091 231 N CA -0.421 52.565 53.050 -0.107 0.000 0.843 231 N CB 1.426 39.884 38.487 -0.048 0.000 1.295 231 N HN 0.430 nan 8.380 nan 0.000 0.530 232 V N 2.753 122.701 119.914 0.057 0.000 2.356 232 V HA 0.197 4.317 4.120 0.000 0.000 0.258 232 V C 0.964 177.112 176.094 0.089 0.000 1.065 232 V CA -0.354 62.013 62.300 0.112 0.000 0.935 232 V CB 0.147 32.096 31.823 0.210 0.000 1.061 232 V HN 0.706 nan 8.190 nan 0.000 0.484 233 E N 2.443 122.681 120.200 0.063 0.000 2.855 233 E HA 0.547 4.897 4.350 0.000 0.000 0.259 233 E C 0.179 176.810 176.600 0.052 0.000 1.390 233 E CA -0.055 56.375 56.400 0.051 0.000 1.069 233 E CB 1.138 30.860 29.700 0.038 0.000 1.172 233 E HN 0.693 nan 8.360 nan 0.000 0.668 234 S N -1.779 113.945 115.700 0.041 0.000 2.636 234 S HA 0.282 4.752 4.470 0.000 0.000 0.268 234 S C -0.319 174.298 174.600 0.027 0.000 1.159 234 S CA -0.263 57.959 58.200 0.038 0.000 0.815 234 S CB 1.142 64.366 63.200 0.040 0.000 1.130 234 S HN 0.271 nan 8.310 nan 0.000 0.471 235 V N -0.057 119.872 119.914 0.024 0.000 3.562 235 V HA 0.649 4.769 4.120 0.000 0.000 0.270 235 V C 1.566 177.669 176.094 0.014 0.000 1.418 235 V CA 0.592 62.901 62.300 0.015 0.000 1.033 235 V CB -0.262 31.566 31.823 0.008 0.000 0.820 235 V HN 1.689 nan 8.190 nan 0.000 0.441 236 G N 1.282 110.094 108.800 0.020 0.000 2.796 236 G HA2 -0.303 3.657 3.960 0.000 0.000 0.198 236 G HA3 -0.303 3.657 3.960 0.000 0.000 0.198 236 G C 1.277 176.192 174.900 0.024 0.000 1.062 236 G CA 0.800 45.912 45.100 0.020 0.000 0.752 236 G HN 0.843 nan 8.290 nan 0.000 0.487 237 S N 0.200 115.914 115.700 0.025 0.000 2.409 237 S HA -0.016 4.454 4.470 0.000 0.000 0.237 237 S C 1.052 175.671 174.600 0.032 0.000 1.060 237 S CA 1.633 59.851 58.200 0.031 0.000 1.052 237 S CB -0.053 63.169 63.200 0.037 0.000 0.871 237 S HN 0.876 nan 8.310 nan 0.000 0.465 238 I N 1.010 121.599 120.570 0.031 0.000 2.769 238 I HA 0.410 4.580 4.170 0.000 0.000 0.298 238 I C -3.008 173.127 176.117 0.029 0.000 1.128 238 I CA -2.833 58.485 61.300 0.030 0.000 1.031 238 I CB 2.606 40.625 38.000 0.031 0.000 1.235 238 I HN -0.102 nan 8.210 nan 0.000 0.423 239 P HA 0.042 nan 4.420 nan 0.000 0.276 239 P C 1.118 178.438 177.300 0.033 0.000 1.235 239 P CA -0.309 62.806 63.100 0.027 0.000 0.772 239 P CB 0.736 32.449 31.700 0.021 0.000 0.871 240 V N 1.993 121.931 119.914 0.040 0.000 2.313 240 V HA -0.400 3.720 4.120 0.000 0.000 0.261 240 V C 1.814 177.941 176.094 0.055 0.000 1.096 240 V CA 2.549 64.882 62.300 0.055 0.000 1.090 240 V CB -1.691 30.170 31.823 0.064 0.000 0.683 240 V HN 0.569 nan 8.190 nan 0.000 0.452 241 D N -0.024 120.399 120.400 0.037 0.000 2.092 241 D HA -0.274 4.366 4.640 0.000 0.000 0.193 241 D C 2.052 178.360 176.300 0.013 0.000 0.994 241 D CA 2.077 56.088 54.000 0.018 0.000 0.828 241 D CB -0.734 40.069 40.800 0.005 0.000 0.963 241 D HN 0.538 nan 8.370 nan 0.000 0.450 242 Q N 0.370 120.180 119.800 0.017 0.000 2.096 242 Q HA -0.050 4.290 4.340 0.000 0.000 0.204 242 Q C 2.516 178.531 176.000 0.026 0.000 0.982 242 Q CA 0.745 56.557 55.803 0.016 0.000 0.850 242 Q CB -0.619 28.129 28.738 0.017 0.000 0.901 242 Q HN 0.333 nan 8.270 nan 0.000 0.422 243 V N 0.871 120.808 119.914 0.038 0.000 3.504 243 V HA -0.093 4.027 4.120 0.000 0.000 0.273 243 V C 1.653 177.785 176.094 0.064 0.000 1.228 243 V CA 0.805 63.135 62.300 0.050 0.000 1.189 243 V CB -0.479 31.379 31.823 0.058 0.000 0.881 243 V HN 0.055 nan 8.190 nan 0.000 0.529 244 V N -2.256 117.688 119.914 0.050 0.000 3.408 244 V HA 0.099 4.219 4.120 0.000 0.000 0.263 244 V C 1.708 177.805 176.094 0.005 0.000 1.503 244 V CA 0.652 62.983 62.300 0.051 0.000 1.046 244 V CB 1.249 33.101 31.823 0.047 0.000 0.851 244 V HN 0.338 nan 8.190 nan 0.000 0.435 245 V N 0.411 120.323 119.914 -0.003 0.000 2.326 245 V HA -0.032 4.089 4.120 0.000 0.000 0.238 245 V C 2.425 178.519 176.094 0.001 0.000 1.038 245 V CA 1.467 63.758 62.300 -0.014 0.000 1.032 245 V CB -0.749 31.065 31.823 -0.015 0.000 0.675 245 V HN 0.356 nan 8.190 nan 0.000 0.467 246 R N 0.870 121.375 120.500 0.009 0.000 2.170 246 R HA -0.136 4.205 4.340 0.000 0.000 0.242 246 R C 2.296 178.607 176.300 0.018 0.000 1.145 246 R CA 1.472 57.580 56.100 0.013 0.000 0.984 246 R CB -0.886 29.424 30.300 0.017 0.000 0.869 246 R HN 0.619 nan 8.270 nan 0.000 0.455 247 G N 1.975 110.789 108.800 0.023 0.000 2.637 247 G HA2 -0.243 3.718 3.960 0.000 0.000 0.215 247 G HA3 -0.243 3.718 3.960 0.000 0.000 0.215 247 G C 1.417 176.328 174.900 0.019 0.000 1.289 247 G CA 0.798 45.915 45.100 0.028 0.000 0.816 247 G HN 0.169 nan 8.290 nan 0.000 0.580 248 I N 1.378 121.957 120.570 0.015 0.000 2.285 248 I HA -0.279 3.891 4.170 0.000 0.000 0.253 248 I C 2.352 178.471 176.117 0.003 0.000 1.104 248 I CA 1.819 63.122 61.300 0.005 0.000 1.372 248 I CB -0.312 37.683 38.000 -0.009 0.000 1.057 248 I HN 0.286 nan 8.210 nan 0.000 0.431 249 D N 0.448 120.850 120.400 0.004 0.000 2.084 249 D HA -0.140 4.500 4.640 0.000 0.000 0.199 249 D C 2.094 178.398 176.300 0.008 0.000 0.981 249 D CA 2.102 56.104 54.000 0.005 0.000 0.841 249 D CB -0.153 40.650 40.800 0.005 0.000 0.997 249 D HN 0.159 nan 8.370 nan 0.000 0.454 250 T N 0.877 115.438 114.554 0.012 0.000 2.635 250 T HA -0.198 4.152 4.350 0.000 0.000 0.267 250 T C 1.876 176.582 174.700 0.009 0.000 1.040 250 T CA 1.543 63.652 62.100 0.015 0.000 1.156 250 T CB -0.700 68.180 68.868 0.021 0.000 0.863 250 T HN 0.198 nan 8.240 nan 0.000 0.430 251 L N 1.279 122.506 121.223 0.008 0.000 2.197 251 L HA -0.173 4.167 4.340 0.000 0.000 0.215 251 L C 2.327 179.197 176.870 -0.000 0.000 1.095 251 L CA 1.838 56.679 54.840 0.002 0.000 0.764 251 L CB -0.905 41.155 42.059 0.002 0.000 0.897 251 L HN 0.327 nan 8.230 nan 0.000 0.436 252 Q N -0.452 119.349 119.800 0.001 0.000 1.969 252 Q HA -0.212 4.128 4.340 0.000 0.000 0.198 252 Q C 2.247 178.247 176.000 -0.000 0.000 0.978 252 Q CA 1.585 57.388 55.803 0.000 0.000 0.830 252 Q CB -0.121 28.617 28.738 0.001 0.000 0.896 252 Q HN 0.525 nan 8.270 nan 0.000 0.431 253 K N 0.387 120.789 120.400 0.002 0.000 2.117 253 K HA -0.271 4.049 4.320 0.000 0.000 0.215 253 K C 2.100 178.698 176.600 -0.002 0.000 1.053 253 K CA 2.238 58.526 56.287 0.002 0.000 0.935 253 K CB -0.128 32.376 32.500 0.007 0.000 0.719 253 K HN 0.220 nan 8.250 nan 0.000 0.460 254 K N 0.374 120.772 120.400 -0.004 0.000 1.978 254 K HA -0.129 4.191 4.320 0.000 0.000 0.214 254 K C 1.945 178.540 176.600 -0.008 0.000 1.049 254 K CA 1.707 57.989 56.287 -0.008 0.000 0.939 254 K CB -0.458 32.036 32.500 -0.010 0.000 0.721 254 K HN -0.034 nan 8.250 nan 0.000 0.441 255 V N 1.394 121.304 119.914 -0.007 0.000 3.244 255 V HA -0.233 3.887 4.120 0.000 0.000 0.273 255 V C 1.981 178.072 176.094 -0.005 0.000 1.180 255 V CA 1.729 64.025 62.300 -0.006 0.000 1.182 255 V CB -1.113 30.707 31.823 -0.005 0.000 0.796 255 V HN 0.379 nan 8.190 nan 0.000 0.543 256 A N 0.752 123.569 122.820 -0.005 0.000 1.909 256 A HA -0.015 4.305 4.320 0.000 0.000 0.210 256 A C 2.443 180.024 177.584 -0.005 0.000 1.273 256 A CA 1.065 53.100 52.037 -0.004 0.000 0.654 256 A CB -0.652 18.347 19.000 -0.002 0.000 0.945 256 A HN 0.597 nan 8.150 nan 0.000 0.471 257 S N 0.380 116.075 115.700 -0.007 0.000 2.400 257 S HA -0.184 4.286 4.470 0.000 0.000 0.232 257 S C 1.660 176.253 174.600 -0.011 0.000 1.025 257 S CA 1.681 59.875 58.200 -0.010 0.000 0.993 257 S CB -0.642 62.549 63.200 -0.014 0.000 0.808 257 S HN 0.244 nan 8.310 nan 0.000 0.478 258 I N 1.243 121.807 120.570 -0.011 0.000 2.202 258 I HA -0.024 4.146 4.170 0.000 0.000 0.242 258 I C 2.340 178.452 176.117 -0.008 0.000 1.091 258 I CA 0.648 61.942 61.300 -0.010 0.000 1.368 258 I CB -0.954 37.041 38.000 -0.010 0.000 1.058 258 I HN 0.258 nan 8.210 nan 0.000 0.410 259 L N 0.013 121.232 121.223 -0.007 0.000 1.970 259 L HA -0.196 4.144 4.340 0.000 0.000 0.212 259 L C 2.380 179.247 176.870 -0.005 0.000 1.071 259 L CA 1.736 56.572 54.840 -0.005 0.000 0.751 259 L CB -1.117 40.939 42.059 -0.004 0.000 0.889 259 L HN 0.261 nan 8.230 nan 0.000 0.432 260 L N -0.071 121.149 121.223 -0.005 0.000 2.021 260 L HA -0.224 4.116 4.340 0.000 0.000 0.215 260 L C 2.472 179.338 176.870 -0.006 0.000 1.074 260 L CA 2.375 57.212 54.840 -0.005 0.000 0.760 260 L CB -1.255 40.801 42.059 -0.005 0.000 0.889 260 L HN 0.294 nan 8.230 nan 0.000 0.433 261 A N -0.276 122.539 122.820 -0.008 0.000 1.883 261 A HA -0.216 4.104 4.320 0.000 0.000 0.217 261 A C 2.281 179.861 177.584 -0.008 0.000 1.186 261 A CA 2.171 54.203 52.037 -0.009 0.000 0.624 261 A CB -1.059 17.933 19.000 -0.012 0.000 0.822 261 A HN 0.564 nan 8.150 nan 0.000 0.444 262 L N -0.723 120.496 121.223 -0.007 0.000 2.051 262 L HA -0.253 4.088 4.340 0.000 0.000 0.214 262 L C 2.814 179.681 176.870 -0.005 0.000 1.076 262 L CA 1.986 56.822 54.840 -0.006 0.000 0.758 262 L CB -1.390 40.666 42.059 -0.005 0.000 0.890 262 L HN 0.394 nan 8.230 nan 0.000 0.433 263 T N -0.446 114.105 114.554 -0.004 0.000 2.607 263 T HA -0.286 4.064 4.350 0.000 0.000 0.267 263 T C 1.758 176.456 174.700 -0.004 0.000 1.049 263 T CA 1.765 63.863 62.100 -0.003 0.000 1.162 263 T CB -0.360 68.507 68.868 -0.003 0.000 0.863 263 T HN 0.458 nan 8.240 nan 0.000 0.424 264 Q N 0.169 119.966 119.800 -0.004 0.000 2.443 264 Q HA 0.073 4.413 4.340 0.000 0.000 0.213 264 Q C 1.925 177.922 176.000 -0.005 0.000 0.982 264 Q CA 0.821 56.622 55.803 -0.004 0.000 0.894 264 Q CB -0.290 28.444 28.738 -0.006 0.000 0.947 264 Q HN 0.499 nan 8.270 nan 0.000 0.480 265 M N -0.438 119.159 119.600 -0.005 0.000 2.382 265 M HA 0.028 4.508 4.480 0.000 0.000 0.247 265 M C 0.375 176.673 176.300 -0.004 0.000 1.104 265 M CA 0.360 55.657 55.300 -0.005 0.000 1.030 265 M CB 0.681 33.278 32.600 -0.006 0.000 1.424 265 M HN -0.017 nan 8.290 nan 0.000 0.486 266 D N -0.110 120.288 120.400 -0.004 0.000 2.262 266 D HA -0.077 4.564 4.640 0.000 0.000 0.212 266 D C 1.734 178.033 176.300 -0.002 0.000 0.964 266 D CA 0.689 54.687 54.000 -0.003 0.000 0.875 266 D CB 0.149 40.947 40.800 -0.002 0.000 0.996 266 D HN 0.287 nan 8.370 nan 0.000 0.497 267 Q N 0.983 120.781 119.800 -0.002 0.000 2.182 267 Q HA -0.129 4.211 4.340 0.000 0.000 0.213 267 Q C 0.427 176.426 176.000 -0.002 0.000 1.000 267 Q CA 1.180 56.982 55.803 -0.002 0.000 0.889 267 Q CB -0.202 28.535 28.738 -0.002 0.000 0.932 267 Q HN 0.470 nan 8.270 nan 0.000 0.415 268 D N 0.000 120.399 120.400 -0.002 0.000 6.856 268 D HA 0.000 4.640 4.640 0.000 0.000 0.175 268 D CA 0.000 53.998 54.000 -0.002 0.000 0.868 268 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683