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 4gpd_1_4 DATA FIRST_RESID 1 DATA SEQUENCE SKIGINGFGR IGRLVLRAAL SCGAQVVAVN DPFIALEYMV YMFKYDSTHG DATA SEQUENCE VFKGEVKMED GALVVDGKKI TVFNEMKPEN IPWSKAGAEY IVESTGVFTT DATA SEQUENCE IEKASAHFKG GAKKVVISAP SADAPMFVCG VNLEKYSKDM TVVSNASCTT DATA SEQUENCE NCLAPVAKVL HENFEIVEGL MTTVHAVTAT QKTVDGPSAK DWRGGRGAAQ DATA SEQUENCE NIIPSSTGAA KAVGKVIPEL DGKLTGMAFR VPTPDVSVVD LTVRLGKECS DATA SEQUENCE YDDIKAAMKT ASEGPLQGFL GYTEDDVVSS DFIGDNRSSI FDAKAGIQLS DATA SEQUENCE KTFVKVVSWY DNEFGYSQRV IDLLKHMQKV DSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.574 174.600 -0.043 0.000 1.055 1 S CA 0.000 58.153 58.200 -0.078 0.000 1.107 1 S CB 0.000 63.157 63.200 -0.071 0.000 0.593 2 K N 2.806 123.176 120.400 -0.050 0.000 2.571 2 K HA 0.600 4.920 4.320 -0.000 0.000 0.252 2 K C -1.289 175.315 176.600 0.008 0.000 0.956 2 K CA -0.531 55.764 56.287 0.014 0.000 0.822 2 K CB 1.782 34.319 32.500 0.063 0.000 1.286 2 K HN 0.552 nan 8.250 nan 0.000 0.439 3 I N -0.079 120.488 120.570 -0.006 0.000 3.550 3 I HA 0.712 4.882 4.170 -0.000 0.000 0.307 3 I C -0.410 175.647 176.117 -0.099 0.000 1.178 3 I CA -1.183 60.090 61.300 -0.044 0.000 1.001 3 I CB 2.674 40.641 38.000 -0.055 0.000 1.360 3 I HN 0.722 nan 8.210 nan 0.000 0.477 4 G N 1.189 109.888 108.800 -0.168 0.000 2.691 4 G HA2 0.584 4.543 3.960 -0.000 0.000 0.298 4 G HA3 0.584 4.543 3.960 -0.000 0.000 0.298 4 G C -1.609 173.226 174.900 -0.108 0.000 1.471 4 G CA -0.367 44.569 45.100 -0.273 0.000 0.912 4 G HN 0.389 nan 8.290 nan 0.000 0.553 5 I N 2.093 122.747 120.570 0.140 0.000 2.668 5 I HA 0.137 4.307 4.170 -0.000 0.000 0.276 5 I C -0.041 176.251 176.117 0.291 0.000 1.139 5 I CA -0.897 60.501 61.300 0.164 0.000 1.133 5 I CB 1.338 39.412 38.000 0.124 0.000 1.327 5 I HN 0.403 nan 8.210 nan 0.000 0.520 6 N N 4.793 123.679 118.700 0.310 0.000 2.418 6 N HA 0.225 4.965 4.740 -0.000 0.000 0.277 6 N C 0.610 176.271 175.510 0.252 0.000 1.317 6 N CA 1.739 55.016 53.050 0.379 0.000 0.922 6 N CB 0.344 39.126 38.487 0.493 0.000 1.194 6 N HN 0.849 nan 8.380 nan 0.000 0.485 7 G N 3.140 112.063 108.800 0.205 0.000 2.796 7 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.226 7 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.226 7 G C -0.598 174.461 174.900 0.264 0.000 1.381 7 G CA -0.114 45.061 45.100 0.126 0.000 0.867 7 G HN 1.358 nan 8.290 nan 0.000 0.552 8 F N -0.764 119.206 119.950 0.034 0.000 2.831 8 F HA 0.524 5.051 4.527 -0.000 0.000 0.310 8 F C 0.288 176.090 175.800 0.004 0.000 0.977 8 F CA 0.013 58.021 58.000 0.012 0.000 1.181 8 F CB -0.027 38.966 39.000 -0.012 0.000 1.460 8 F HN 1.640 nan 8.300 nan 0.000 0.723 9 G N 4.051 113.046 108.800 0.325 0.000 3.366 9 G HA2 0.302 4.262 3.960 -0.000 0.000 0.179 9 G HA3 0.302 4.262 3.960 -0.000 0.000 0.179 9 G C 0.250 175.207 174.900 0.095 0.000 1.143 9 G CA -0.605 44.624 45.100 0.214 0.000 0.810 9 G HN 0.467 nan 8.290 nan 0.000 0.697 10 R N -0.133 120.415 120.500 0.081 0.000 2.171 10 R HA -0.101 4.239 4.340 -0.000 0.000 0.226 10 R C 2.555 178.886 176.300 0.051 0.000 1.113 10 R CA 1.643 57.781 56.100 0.063 0.000 0.887 10 R CB -1.354 28.989 30.300 0.071 0.000 0.830 10 R HN 0.420 nan 8.270 nan 0.000 0.432 11 I N 0.088 120.694 120.570 0.061 0.000 2.099 11 I HA -0.137 4.033 4.170 -0.000 0.000 0.239 11 I C 2.560 178.707 176.117 0.050 0.000 1.066 11 I CA 1.742 63.086 61.300 0.074 0.000 1.324 11 I CB -1.806 36.242 38.000 0.079 0.000 1.037 11 I HN 0.359 nan 8.210 nan 0.000 0.401 12 G N 0.851 109.691 108.800 0.065 0.000 2.663 12 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.222 12 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.222 12 G C 1.867 176.687 174.900 -0.132 0.000 1.146 12 G CA 1.655 46.794 45.100 0.064 0.000 0.764 12 G HN 0.394 nan 8.290 nan 0.000 0.608 13 R N -0.607 119.730 120.500 -0.271 0.000 2.040 13 R HA 0.231 4.571 4.340 -0.000 0.000 0.219 13 R C 2.556 178.697 176.300 -0.264 0.000 1.216 13 R CA 0.623 56.425 56.100 -0.496 0.000 0.952 13 R CB -0.896 29.087 30.300 -0.527 0.000 0.833 13 R HN 0.130 nan 8.270 nan 0.000 0.456 14 L N 1.323 122.479 121.223 -0.111 0.000 2.113 14 L HA -0.253 4.087 4.340 -0.000 0.000 0.221 14 L C 2.462 179.325 176.870 -0.011 0.000 1.084 14 L CA 1.754 56.581 54.840 -0.021 0.000 0.787 14 L CB -1.444 40.646 42.059 0.051 0.000 0.893 14 L HN 0.115 nan 8.230 nan 0.000 0.440 15 V N -0.437 119.468 119.914 -0.014 0.000 2.332 15 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 15 V C 2.583 178.630 176.094 -0.078 0.000 1.055 15 V CA 1.648 63.944 62.300 -0.007 0.000 1.038 15 V CB -0.280 31.560 31.823 0.028 0.000 0.651 15 V HN 0.372 nan 8.190 nan 0.000 0.450 16 L N -0.605 120.514 121.223 -0.173 0.000 2.007 16 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 16 L C 2.773 179.496 176.870 -0.246 0.000 1.073 16 L CA 1.516 56.199 54.840 -0.262 0.000 0.744 16 L CB -0.364 41.405 42.059 -0.482 0.000 0.898 16 L HN 0.165 nan 8.230 nan 0.000 0.435 17 R N -0.508 119.829 120.500 -0.271 0.000 2.211 17 R HA -0.192 4.148 4.340 -0.000 0.000 0.240 17 R C 1.959 178.239 176.300 -0.034 0.000 1.144 17 R CA 1.175 57.196 56.100 -0.131 0.000 0.992 17 R CB -0.168 30.114 30.300 -0.030 0.000 0.869 17 R HN 0.501 nan 8.270 nan 0.000 0.462 18 A N 0.357 123.161 122.820 -0.027 0.000 1.871 18 A HA 0.113 4.433 4.320 -0.000 0.000 0.211 18 A C 2.278 179.850 177.584 -0.021 0.000 1.207 18 A CA 0.834 52.872 52.037 0.001 0.000 0.620 18 A CB -0.659 18.336 19.000 -0.008 0.000 0.860 18 A HN 0.308 nan 8.150 nan 0.000 0.450 19 A N 0.359 123.153 122.820 -0.045 0.000 1.923 19 A HA -0.269 4.051 4.320 -0.000 0.000 0.222 19 A C 2.181 179.753 177.584 -0.019 0.000 1.258 19 A CA 2.040 54.050 52.037 -0.046 0.000 0.670 19 A CB -1.025 17.937 19.000 -0.063 0.000 0.834 19 A HN 0.485 nan 8.150 nan 0.000 0.470 20 L N -0.568 120.654 121.223 -0.001 0.000 1.970 20 L HA -0.204 4.135 4.340 -0.000 0.000 0.212 20 L C 3.007 179.921 176.870 0.073 0.000 1.071 20 L CA 2.193 57.065 54.840 0.053 0.000 0.751 20 L CB -0.846 41.269 42.059 0.093 0.000 0.889 20 L HN 0.672 nan 8.230 nan 0.000 0.432 21 S N -1.469 114.280 115.700 0.081 0.000 2.474 21 S HA -0.116 4.354 4.470 -0.000 0.000 0.235 21 S C 1.728 176.344 174.600 0.028 0.000 0.997 21 S CA 0.746 58.992 58.200 0.076 0.000 0.949 21 S CB -0.217 63.036 63.200 0.088 0.000 0.766 21 S HN 0.418 nan 8.310 nan 0.000 0.517 22 C N 0.045 119.349 119.300 0.007 0.000 6.305 22 C HA 0.676 5.136 4.460 -0.000 0.000 0.181 22 C C 1.999 176.981 174.990 -0.014 0.000 2.017 22 C CA 0.283 59.290 59.018 -0.017 0.000 1.655 22 C CB -0.527 27.192 27.740 -0.035 0.000 1.988 22 C HN 0.643 nan 8.230 nan 0.000 0.284 23 G N -0.442 108.343 108.800 -0.025 0.000 5.602 23 G HA2 0.533 4.493 3.960 -0.000 0.000 0.197 23 G HA3 0.533 4.493 3.960 -0.000 0.000 0.197 23 G C -0.459 174.420 174.900 -0.035 0.000 0.705 23 G CA 0.736 45.822 45.100 -0.023 0.000 0.662 23 G HN 0.813 nan 8.290 nan 0.000 0.365 24 A N 0.061 122.859 122.820 -0.036 0.000 2.306 24 A HA 0.785 5.105 4.320 -0.000 0.000 0.314 24 A C 0.134 177.697 177.584 -0.035 0.000 1.164 24 A CA -0.502 51.505 52.037 -0.050 0.000 0.822 24 A CB 1.149 20.112 19.000 -0.061 0.000 1.130 24 A HN 0.291 nan 8.150 nan 0.000 0.496 25 Q N 1.022 120.796 119.800 -0.042 0.000 2.332 25 Q HA 0.378 4.718 4.340 -0.000 0.000 0.263 25 Q C 0.680 176.669 176.000 -0.019 0.000 0.979 25 Q CA 0.100 55.889 55.803 -0.023 0.000 0.885 25 Q CB 0.822 29.550 28.738 -0.017 0.000 1.218 25 Q HN 0.618 nan 8.270 nan 0.000 0.405 26 V N 3.370 123.282 119.914 -0.004 0.000 4.245 26 V HA 0.231 4.351 4.120 -0.000 0.000 0.242 26 V C 0.970 177.066 176.094 0.004 0.000 0.851 26 V CA 0.646 62.944 62.300 -0.005 0.000 0.871 26 V CB -0.877 30.951 31.823 0.009 0.000 1.057 26 V HN 0.805 nan 8.190 nan 0.000 0.341 27 V N -2.697 117.228 119.914 0.019 0.000 5.503 27 V HA 0.616 4.735 4.120 -0.000 0.000 0.285 27 V C -1.124 175.021 176.094 0.085 0.000 1.679 27 V CA 0.449 62.785 62.300 0.060 0.000 0.879 27 V CB 0.605 32.450 31.823 0.037 0.000 1.082 27 V HN 2.260 nan 8.190 nan 0.000 0.538 28 A N -0.275 122.635 122.820 0.150 0.000 2.566 28 A HA 0.857 5.177 4.320 -0.000 0.000 0.297 28 A C -1.351 176.347 177.584 0.190 0.000 1.059 28 A CA 0.156 52.233 52.037 0.066 0.000 0.691 28 A CB 1.809 21.016 19.000 0.345 0.000 1.282 28 A HN 1.742 nan 8.150 nan 0.000 0.401 29 V N 1.022 120.943 119.914 0.010 0.000 2.864 29 V HA 0.746 4.865 4.120 -0.000 0.000 0.314 29 V C -0.267 175.915 176.094 0.147 0.000 1.073 29 V CA -0.519 61.878 62.300 0.161 0.000 0.956 29 V CB 1.973 33.892 31.823 0.160 0.000 1.023 29 V HN 1.116 nan 8.190 nan 0.000 0.435 30 N N -0.009 118.806 118.700 0.191 0.000 2.629 30 N HA 0.327 5.067 4.740 -0.000 0.000 0.277 30 N C -1.953 173.569 175.510 0.019 0.000 1.188 30 N CA -0.556 52.573 53.050 0.131 0.000 0.835 30 N CB 1.926 40.548 38.487 0.226 0.000 1.420 30 N HN 0.601 nan 8.380 nan 0.000 0.542 31 D N 3.157 123.475 120.400 -0.135 0.000 2.443 31 D HA 0.272 4.912 4.640 -0.000 0.000 0.281 31 D C -2.452 173.666 176.300 -0.303 0.000 1.210 31 D CA -1.572 52.289 54.000 -0.232 0.000 0.875 31 D CB 1.558 42.093 40.800 -0.443 0.000 1.125 31 D HN 0.363 nan 8.370 nan 0.000 0.503 32 P HA -0.092 nan 4.420 nan 0.000 0.268 32 P C 0.311 177.152 177.300 -0.765 0.000 1.189 32 P CA 0.321 62.998 63.100 -0.706 0.000 0.771 32 P CB 0.237 31.290 31.700 -1.079 0.000 0.822 33 F N -2.929 117.011 119.950 -0.016 0.000 2.544 33 F HA -0.221 4.305 4.527 -0.000 0.000 0.389 33 F C 0.624 176.431 175.800 0.011 0.000 0.588 33 F CA 0.034 58.038 58.000 0.006 0.000 1.461 33 F CB -1.733 37.267 39.000 -0.000 0.000 1.995 33 F HN 0.236 nan 8.300 nan 0.000 0.282 34 I N 0.662 121.253 120.570 0.037 0.000 2.548 34 I HA 0.729 4.899 4.170 -0.000 0.000 0.287 34 I C -0.036 176.070 176.117 -0.018 0.000 1.103 34 I CA -0.522 60.781 61.300 0.006 0.000 1.049 34 I CB 1.314 39.180 38.000 -0.222 0.000 1.232 34 I HN 0.100 nan 8.210 nan 0.000 0.429 35 A N 5.431 128.313 122.820 0.105 0.000 2.322 35 A HA 0.328 4.648 4.320 -0.000 0.000 0.269 35 A C 0.783 178.421 177.584 0.090 0.000 1.094 35 A CA -0.425 51.661 52.037 0.081 0.000 0.807 35 A CB 0.758 19.822 19.000 0.106 0.000 1.047 35 A HN 0.937 nan 8.150 nan 0.000 0.487 36 L N 0.952 122.212 121.223 0.060 0.000 2.051 36 L HA -0.234 4.106 4.340 -0.000 0.000 0.214 36 L C 2.005 178.960 176.870 0.141 0.000 1.076 36 L CA 3.024 57.908 54.840 0.074 0.000 0.758 36 L CB -0.673 41.418 42.059 0.052 0.000 0.890 36 L HN 0.882 nan 8.230 nan 0.000 0.433 37 E N -2.686 117.609 120.200 0.158 0.000 2.502 37 E HA -0.170 4.179 4.350 -0.000 0.000 0.194 37 E C 1.670 178.452 176.600 0.303 0.000 1.062 37 E CA 0.576 57.094 56.400 0.196 0.000 0.867 37 E CB -0.583 29.195 29.700 0.131 0.000 0.888 37 E HN 0.579 nan 8.360 nan 0.000 0.510 38 Y N 2.212 122.614 120.300 0.170 0.000 2.389 38 Y HA 0.161 4.711 4.550 -0.000 0.000 0.292 38 Y C 1.859 177.956 175.900 0.329 0.000 1.117 38 Y CA 0.754 59.001 58.100 0.245 0.000 1.195 38 Y CB -0.182 38.383 38.460 0.174 0.000 1.076 38 Y HN 0.119 nan 8.280 nan 0.000 0.548 39 M N -0.420 119.399 119.600 0.364 0.000 2.059 39 M HA -0.087 4.393 4.480 -0.000 0.000 0.259 39 M C 2.113 178.686 176.300 0.456 0.000 1.072 39 M CA 2.477 58.052 55.300 0.458 0.000 1.117 39 M CB -1.807 31.092 32.600 0.497 0.000 1.320 39 M HN 0.007 nan 8.290 nan 0.000 0.408 40 V N 0.336 120.484 119.914 0.391 0.000 2.220 40 V HA -0.341 3.779 4.120 -0.000 0.000 0.250 40 V C 2.536 178.847 176.094 0.362 0.000 1.056 40 V CA 2.589 65.110 62.300 0.368 0.000 1.016 40 V CB -1.708 30.291 31.823 0.294 0.000 0.639 40 V HN 0.647 nan 8.190 nan 0.000 0.446 41 Y N 0.560 121.048 120.300 0.314 0.000 2.274 41 Y HA -0.146 4.404 4.550 -0.000 0.000 0.290 41 Y C 2.459 178.580 175.900 0.367 0.000 1.145 41 Y CA 2.469 60.775 58.100 0.342 0.000 1.203 41 Y CB -0.219 38.404 38.460 0.272 0.000 0.984 41 Y HN 0.364 nan 8.280 nan 0.000 0.533 42 M N -1.191 118.541 119.600 0.220 0.000 2.595 42 M HA 0.026 4.506 4.480 -0.000 0.000 0.248 42 M C 1.099 177.453 176.300 0.090 0.000 1.119 42 M CA 0.998 56.336 55.300 0.064 0.000 1.079 42 M CB -0.071 32.581 32.600 0.087 0.000 1.472 42 M HN 0.466 nan 8.290 nan 0.000 0.501 43 F N -1.235 118.694 119.950 -0.035 0.000 2.740 43 F HA 0.326 4.853 4.527 -0.000 0.000 0.304 43 F C 1.468 177.197 175.800 -0.118 0.000 1.098 43 F CA 0.007 57.916 58.000 -0.151 0.000 1.258 43 F CB 0.071 38.908 39.000 -0.272 0.000 1.061 43 F HN -0.196 nan 8.300 nan 0.000 0.598 44 K N -0.032 120.180 120.400 -0.313 0.000 2.217 44 K HA -0.034 4.286 4.320 -0.000 0.000 0.202 44 K C -0.650 175.674 176.600 -0.461 0.000 1.051 44 K CA 0.968 56.999 56.287 -0.426 0.000 0.952 44 K CB -0.057 32.319 32.500 -0.208 0.000 0.736 44 K HN 0.226 nan 8.250 nan 0.000 0.453 45 Y N 0.257 120.391 120.300 -0.277 0.000 2.341 45 Y HA 0.246 4.796 4.550 -0.000 0.000 0.338 45 Y C -0.570 175.222 175.900 -0.180 0.000 0.965 45 Y CA -1.009 56.955 58.100 -0.228 0.000 1.108 45 Y CB 1.602 39.863 38.460 -0.332 0.000 1.180 45 Y HN -0.136 nan 8.280 nan 0.000 0.458 46 D N 1.436 121.851 120.400 0.026 0.000 2.788 46 D HA 0.194 4.834 4.640 -0.000 0.000 0.247 46 D C 0.102 176.400 176.300 -0.005 0.000 1.236 46 D CA -0.031 53.969 54.000 0.001 0.000 0.898 46 D CB 2.142 42.929 40.800 -0.021 0.000 1.401 46 D HN 0.572 nan 8.370 nan 0.000 0.549 47 S N 1.250 116.946 115.700 -0.007 0.000 2.359 47 S HA -0.190 4.280 4.470 -0.000 0.000 0.223 47 S C 1.998 176.548 174.600 -0.083 0.000 1.039 47 S CA 2.199 60.386 58.200 -0.021 0.000 1.042 47 S CB -0.036 63.157 63.200 -0.012 0.000 0.915 47 S HN 0.777 nan 8.310 nan 0.000 0.439 48 T N -0.798 113.656 114.554 -0.166 0.000 3.010 48 T HA 0.072 4.422 4.350 -0.000 0.000 0.252 48 T C 1.441 175.877 174.700 -0.440 0.000 1.047 48 T CA 0.549 62.458 62.100 -0.319 0.000 1.140 48 T CB -0.302 68.308 68.868 -0.431 0.000 0.885 48 T HN 0.440 nan 8.240 nan 0.000 0.464 49 H N 1.330 120.307 119.070 -0.156 0.000 2.595 49 H HA 0.364 4.920 4.556 -0.000 0.000 0.265 49 H C 1.607 176.845 175.328 -0.151 0.000 0.953 49 H CA 0.242 56.157 56.048 -0.222 0.000 1.197 49 H CB -0.403 29.118 29.762 -0.402 0.000 1.438 49 H HN 0.619 nan 8.280 nan 0.000 0.531 50 G N 2.190 110.970 108.800 -0.034 0.000 3.153 50 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.345 50 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.345 50 G C 0.422 175.275 174.900 -0.077 0.000 0.281 50 G CA 0.589 45.663 45.100 -0.045 0.000 1.226 50 G HN 0.378 nan 8.290 nan 0.000 0.571 51 V N 1.394 121.216 119.914 -0.154 0.000 1.592 51 V HA -0.045 4.075 4.120 -0.000 0.000 0.224 51 V C 0.882 176.887 176.094 -0.149 0.000 0.758 51 V CA 2.169 64.280 62.300 -0.315 0.000 2.974 51 V CB -1.435 30.167 31.823 -0.368 0.000 0.966 51 V HN 2.670 nan 8.190 nan 0.000 0.205 52 F N 0.102 119.835 119.950 -0.362 0.000 1.974 52 F HA 0.488 5.015 4.527 -0.000 0.000 0.231 52 F C 0.616 176.274 175.800 -0.237 0.000 1.302 52 F CA 1.301 59.112 58.000 -0.315 0.000 1.121 52 F CB -0.070 38.619 39.000 -0.519 0.000 2.149 52 F HN 1.190 nan 8.300 nan 0.000 0.102 53 K N 0.803 120.705 120.400 -0.830 0.000 2.172 53 K HA 0.118 4.438 4.320 -0.000 0.000 0.112 53 K C 0.107 176.346 176.600 -0.602 0.000 1.898 53 K CA 0.851 56.773 56.287 -0.608 0.000 0.882 53 K CB -1.909 30.298 32.500 -0.489 0.000 2.510 53 K HN 1.091 nan 8.250 nan 0.000 0.570 54 G N 1.477 109.715 108.800 -0.938 0.000 2.684 54 G HA2 0.271 4.231 3.960 -0.000 0.000 0.255 54 G HA3 0.271 4.231 3.960 -0.000 0.000 0.255 54 G C -0.631 174.196 174.900 -0.121 0.000 1.219 54 G CA -0.108 44.752 45.100 -0.400 0.000 0.901 54 G HN 0.213 nan 8.290 nan 0.000 0.548 55 E N -0.750 119.439 120.200 -0.019 0.000 2.161 55 E HA 0.182 4.532 4.350 -0.000 0.000 0.263 55 E C -0.111 176.553 176.600 0.106 0.000 1.185 55 E CA 0.028 56.446 56.400 0.030 0.000 0.938 55 E CB 0.523 30.247 29.700 0.039 0.000 1.023 55 E HN 0.299 nan 8.360 nan 0.000 0.433 56 V N 6.305 126.279 119.914 0.100 0.000 2.239 56 V HA 0.481 4.601 4.120 -0.000 0.000 0.267 56 V C -1.123 175.061 176.094 0.152 0.000 1.056 56 V CA -0.280 62.124 62.300 0.173 0.000 0.830 56 V CB 0.147 32.076 31.823 0.177 0.000 1.090 56 V HN 0.394 nan 8.190 nan 0.000 0.459 57 K N 4.512 124.999 120.400 0.145 0.000 2.579 57 K HA 0.567 4.886 4.320 -0.000 0.000 0.284 57 K C -0.917 175.752 176.600 0.115 0.000 0.990 57 K CA -0.776 55.587 56.287 0.126 0.000 0.880 57 K CB 1.933 34.490 32.500 0.095 0.000 1.488 57 K HN 0.555 nan 8.250 nan 0.000 0.425 58 M N 0.915 120.577 119.600 0.104 0.000 2.114 58 M HA 0.466 4.946 4.480 -0.000 0.000 0.293 58 M C 0.146 176.485 176.300 0.065 0.000 1.201 58 M CA 0.224 55.575 55.300 0.086 0.000 1.107 58 M CB 0.128 32.775 32.600 0.078 0.000 1.405 58 M HN 0.610 nan 8.290 nan 0.000 0.486 59 E N -1.049 119.183 120.200 0.053 0.000 2.377 59 E HA 0.012 4.362 4.350 -0.000 0.000 0.277 59 E C -1.406 175.215 176.600 0.034 0.000 1.190 59 E CA -0.639 55.786 56.400 0.042 0.000 0.917 59 E CB 0.595 30.320 29.700 0.043 0.000 1.296 59 E HN 0.699 nan 8.360 nan 0.000 0.417 60 D N 1.812 122.230 120.400 0.030 0.000 4.216 60 D HA -0.200 4.440 4.640 -0.000 0.000 0.187 60 D C 0.514 176.829 176.300 0.025 0.000 1.247 60 D CA 2.266 56.282 54.000 0.026 0.000 0.671 60 D CB -1.240 39.575 40.800 0.025 0.000 1.061 60 D HN 0.921 nan 8.370 nan 0.000 0.511 61 G N 0.325 109.141 108.800 0.026 0.000 2.366 61 G HA2 0.056 4.016 3.960 -0.000 0.000 0.299 61 G HA3 0.056 4.016 3.960 -0.000 0.000 0.299 61 G C 0.280 175.191 174.900 0.017 0.000 1.020 61 G CA 0.704 45.819 45.100 0.025 0.000 1.026 61 G HN 1.257 nan 8.290 nan 0.000 0.512 62 A N -0.947 121.885 122.820 0.020 0.000 2.456 62 A HA 0.736 5.056 4.320 -0.000 0.000 0.294 62 A C -0.865 176.738 177.584 0.032 0.000 1.057 62 A CA -0.176 51.864 52.037 0.005 0.000 0.623 62 A CB 0.619 19.603 19.000 -0.027 0.000 1.338 62 A HN 1.437 nan 8.150 nan 0.000 0.464 63 L N 1.331 122.572 121.223 0.031 0.000 2.276 63 L HA 0.695 5.035 4.340 -0.000 0.000 0.286 63 L C -0.753 176.156 176.870 0.065 0.000 1.061 63 L CA -0.617 54.266 54.840 0.073 0.000 0.807 63 L CB 1.240 43.356 42.059 0.096 0.000 1.177 63 L HN 0.909 nan 8.230 nan 0.000 0.429 64 V N 7.281 127.250 119.914 0.091 0.000 2.305 64 V HA 0.317 4.437 4.120 -0.000 0.000 0.275 64 V C -0.937 175.237 176.094 0.134 0.000 1.020 64 V CA -0.421 61.933 62.300 0.090 0.000 0.811 64 V CB 1.691 33.555 31.823 0.070 0.000 1.031 64 V HN 0.534 nan 8.190 nan 0.000 0.439 65 V N 5.789 125.801 119.914 0.163 0.000 2.370 65 V HA 0.593 4.713 4.120 -0.000 0.000 0.279 65 V C 0.383 176.604 176.094 0.212 0.000 1.029 65 V CA 0.552 63.010 62.300 0.262 0.000 0.870 65 V CB 0.749 32.811 31.823 0.398 0.000 0.984 65 V HN 1.090 nan 8.190 nan 0.000 0.451 66 D N 4.440 124.946 120.400 0.178 0.000 2.800 66 D HA -0.116 4.524 4.640 -0.000 0.000 0.232 66 D C 0.775 177.121 176.300 0.077 0.000 1.137 66 D CA 1.433 55.498 54.000 0.108 0.000 0.718 66 D CB -1.350 39.550 40.800 0.168 0.000 1.084 66 D HN 1.786 nan 8.370 nan 0.000 0.432 67 G N 0.678 109.520 108.800 0.069 0.000 2.359 67 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.298 67 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.298 67 G C -0.370 174.561 174.900 0.052 0.000 1.030 67 G CA 0.481 45.612 45.100 0.052 0.000 1.149 67 G HN 0.569 nan 8.290 nan 0.000 0.512 68 K N -0.080 120.356 120.400 0.061 0.000 2.616 68 K HA 0.332 4.652 4.320 -0.000 0.000 0.255 68 K C -0.565 176.063 176.600 0.047 0.000 0.995 68 K CA -1.033 55.284 56.287 0.051 0.000 0.860 68 K CB 1.063 33.593 32.500 0.051 0.000 1.264 68 K HN 0.205 nan 8.250 nan 0.000 0.451 69 K N 4.120 124.541 120.400 0.035 0.000 2.245 69 K HA 0.111 4.431 4.320 -0.000 0.000 0.281 69 K C 0.020 176.625 176.600 0.008 0.000 1.079 69 K CA -0.173 56.128 56.287 0.024 0.000 1.000 69 K CB -0.154 32.359 32.500 0.022 0.000 1.038 69 K HN 0.756 nan 8.250 nan 0.000 0.430 70 I N 3.201 123.769 120.570 -0.003 0.000 2.337 70 I HA 0.185 4.355 4.170 -0.000 0.000 0.285 70 I C -0.174 175.885 176.117 -0.098 0.000 1.041 70 I CA -0.506 60.775 61.300 -0.032 0.000 1.199 70 I CB 1.198 39.188 38.000 -0.018 0.000 1.370 70 I HN 0.320 nan 8.210 nan 0.000 0.470 71 T N 6.082 120.525 114.554 -0.185 0.000 2.785 71 T HA 0.183 4.533 4.350 -0.000 0.000 0.341 71 T C 0.111 174.529 174.700 -0.469 0.000 1.093 71 T CA 0.164 62.035 62.100 -0.380 0.000 1.103 71 T CB 1.107 69.618 68.868 -0.596 0.000 1.011 71 T HN 0.682 nan 8.240 nan 0.000 0.549 72 V N 0.361 119.999 119.914 -0.459 0.000 2.789 72 V HA 0.901 5.021 4.120 -0.000 0.000 0.311 72 V C -1.449 174.494 176.094 -0.252 0.000 1.073 72 V CA -1.042 61.072 62.300 -0.310 0.000 0.921 72 V CB 1.440 33.195 31.823 -0.114 0.000 1.009 72 V HN 0.721 nan 8.190 nan 0.000 0.426 73 F N 2.360 122.259 119.950 -0.085 0.000 2.790 73 F HA 0.739 5.266 4.527 -0.000 0.000 0.337 73 F C -0.012 175.708 175.800 -0.133 0.000 1.163 73 F CA -0.856 57.066 58.000 -0.130 0.000 0.997 73 F CB 1.630 40.507 39.000 -0.206 0.000 1.437 73 F HN 0.746 nan 8.300 nan 0.000 0.512 74 N N 0.281 119.008 118.700 0.045 0.000 2.484 74 N HA 0.452 5.192 4.740 -0.000 0.000 0.269 74 N C -2.174 173.284 175.510 -0.086 0.000 1.237 74 N CA -0.340 52.675 53.050 -0.060 0.000 0.838 74 N CB 2.387 40.820 38.487 -0.090 0.000 1.593 74 N HN 0.668 nan 8.380 nan 0.000 0.485 75 E N 1.749 121.876 120.200 -0.120 0.000 3.745 75 E HA -0.013 4.337 4.350 -0.000 0.000 0.349 75 E C -1.018 175.530 176.600 -0.088 0.000 1.106 75 E CA -0.310 56.033 56.400 -0.095 0.000 0.879 75 E CB 0.131 29.781 29.700 -0.083 0.000 1.186 75 E HN 0.718 nan 8.360 nan 0.000 0.519 76 M N 2.779 122.337 119.600 -0.069 0.000 3.376 76 M HA 0.154 4.633 4.480 -0.000 0.000 0.218 76 M C -1.007 175.354 176.300 0.102 0.000 1.295 76 M CA 0.558 55.853 55.300 -0.009 0.000 1.386 76 M CB -0.182 32.438 32.600 0.032 0.000 1.205 76 M HN 0.220 nan 8.290 nan 0.000 0.496 77 K N -0.049 120.421 120.400 0.118 0.000 2.545 77 K HA 0.266 4.586 4.320 -0.000 0.000 0.291 77 K C -2.585 174.065 176.600 0.084 0.000 1.093 77 K CA -0.931 55.435 56.287 0.131 0.000 1.012 77 K CB 1.176 33.701 32.500 0.041 0.000 1.354 77 K HN -0.178 nan 8.250 nan 0.000 0.460 78 P HA -0.098 nan 4.420 nan 0.000 0.222 78 P C 0.521 177.815 177.300 -0.009 0.000 1.153 78 P CA 0.811 63.965 63.100 0.089 0.000 0.798 78 P CB 0.414 32.121 31.700 0.011 0.000 0.796 79 E N 0.197 120.336 120.200 -0.101 0.000 2.501 79 E HA -0.150 4.200 4.350 -0.000 0.000 0.203 79 E C 0.996 177.529 176.600 -0.112 0.000 1.072 79 E CA 0.714 57.035 56.400 -0.131 0.000 0.885 79 E CB -1.482 28.112 29.700 -0.177 0.000 0.813 79 E HN 0.493 nan 8.360 nan 0.000 0.556 80 N N -0.257 118.389 118.700 -0.090 0.000 2.348 80 N HA 0.093 4.833 4.740 -0.000 0.000 0.183 80 N C 0.257 175.643 175.510 -0.207 0.000 1.094 80 N CA -0.385 52.589 53.050 -0.127 0.000 0.885 80 N CB 0.718 39.142 38.487 -0.106 0.000 1.065 80 N HN 0.039 nan 8.380 nan 0.000 0.472 81 I N 3.813 124.261 120.570 -0.203 0.000 2.648 81 I HA 0.100 4.270 4.170 -0.000 0.000 0.284 81 I C -2.072 173.602 176.117 -0.738 0.000 1.153 81 I CA -1.510 59.493 61.300 -0.496 0.000 1.426 81 I CB 0.765 38.561 38.000 -0.340 0.000 1.381 81 I HN -0.062 nan 8.210 nan 0.000 0.571 82 P HA 0.115 nan 4.420 nan 0.000 0.274 82 P C -0.888 175.792 177.300 -1.033 0.000 1.237 82 P CA 0.220 62.790 63.100 -0.882 0.000 0.793 82 P CB 0.665 31.855 31.700 -0.849 0.000 0.977 83 W N -1.328 119.914 121.300 -0.096 0.000 0.634 83 W HA 0.023 4.683 4.660 -0.000 0.000 0.137 83 W C 1.604 178.142 176.519 0.031 0.000 0.607 83 W CA 0.047 57.414 57.345 0.037 0.000 0.348 83 W CB -0.780 28.709 29.460 0.049 0.000 0.666 83 W HN 0.096 nan 8.180 nan 0.000 0.357 84 S N 1.363 117.141 115.700 0.130 0.000 2.272 84 S HA -0.008 4.462 4.470 -0.000 0.000 0.161 84 S C 0.654 175.296 174.600 0.069 0.000 1.293 84 S CA 0.419 58.667 58.200 0.080 0.000 2.027 84 S CB -0.669 62.546 63.200 0.025 0.000 0.565 84 S HN 0.137 nan 8.310 nan 0.000 0.364 85 K N 1.660 122.068 120.400 0.013 0.000 2.366 85 K HA 0.318 4.638 4.320 -0.000 0.000 0.272 85 K C 0.089 176.723 176.600 0.057 0.000 1.151 85 K CA 0.461 56.763 56.287 0.025 0.000 1.173 85 K CB -0.123 32.368 32.500 -0.015 0.000 0.853 85 K HN 0.497 nan 8.250 nan 0.000 0.473 86 A N 3.188 126.111 122.820 0.172 0.000 3.569 86 A HA 0.154 4.474 4.320 -0.000 0.000 0.193 86 A C 1.066 178.844 177.584 0.323 0.000 1.298 86 A CA -0.039 52.207 52.037 0.347 0.000 1.175 86 A CB -1.490 17.692 19.000 0.305 0.000 0.815 86 A HN 1.620 nan 8.150 nan 0.000 0.392 87 G N 0.087 109.060 108.800 0.289 0.000 2.359 87 G HA2 0.320 4.280 3.960 -0.000 0.000 0.298 87 G HA3 0.320 4.280 3.960 -0.000 0.000 0.298 87 G C 0.348 175.388 174.900 0.235 0.000 1.030 87 G CA 1.105 46.339 45.100 0.223 0.000 1.149 87 G HN 2.327 nan 8.290 nan 0.000 0.512 88 A N 0.103 123.116 122.820 0.322 0.000 2.323 88 A HA 0.751 5.071 4.320 -0.000 0.000 0.305 88 A C 0.963 178.553 177.584 0.010 0.000 1.275 88 A CA 0.453 52.599 52.037 0.181 0.000 0.804 88 A CB 0.711 19.847 19.000 0.226 0.000 1.152 88 A HN 0.797 nan 8.150 nan 0.000 0.487 89 E N 1.912 122.131 120.200 0.031 0.000 2.051 89 E HA -0.100 4.250 4.350 -0.000 0.000 0.189 89 E C -0.663 175.817 176.600 -0.200 0.000 0.979 89 E CA 0.813 57.183 56.400 -0.050 0.000 0.803 89 E CB -0.275 29.443 29.700 0.030 0.000 0.761 89 E HN 0.620 nan 8.360 nan 0.000 0.451 90 Y N 1.035 121.214 120.300 -0.202 0.000 2.383 90 Y HA 0.345 4.894 4.550 -0.000 0.000 0.344 90 Y C -0.097 175.583 175.900 -0.366 0.000 0.986 90 Y CA -0.792 57.169 58.100 -0.232 0.000 1.175 90 Y CB 0.615 38.982 38.460 -0.155 0.000 1.152 90 Y HN 0.005 nan 8.280 nan 0.000 0.511 91 I N 3.779 124.115 120.570 -0.391 0.000 2.385 91 I HA 0.350 4.520 4.170 -0.000 0.000 0.294 91 I C -0.536 175.441 176.117 -0.234 0.000 0.988 91 I CA -0.566 60.412 61.300 -0.537 0.000 1.265 91 I CB 1.268 38.676 38.000 -0.987 0.000 1.388 91 I HN 0.217 nan 8.210 nan 0.000 0.480 92 V N 4.607 124.442 119.914 -0.131 0.000 2.435 92 V HA 0.395 4.515 4.120 -0.000 0.000 0.290 92 V C -0.199 175.952 176.094 0.095 0.000 1.030 92 V CA -0.761 61.544 62.300 0.009 0.000 0.881 92 V CB 1.493 33.335 31.823 0.033 0.000 0.983 92 V HN 0.671 nan 8.190 nan 0.000 0.445 93 E N 2.818 123.118 120.200 0.167 0.000 2.081 93 E HA 0.405 4.755 4.350 -0.000 0.000 0.276 93 E C 0.520 177.235 176.600 0.192 0.000 0.950 93 E CA 0.071 56.625 56.400 0.256 0.000 0.776 93 E CB 1.750 31.660 29.700 0.349 0.000 1.094 93 E HN 0.611 nan 8.360 nan 0.000 0.402 94 S N 2.534 118.335 115.700 0.168 0.000 2.384 94 S HA -0.067 4.403 4.470 -0.000 0.000 0.217 94 S C 1.240 175.891 174.600 0.085 0.000 1.041 94 S CA 1.168 59.445 58.200 0.129 0.000 0.948 94 S CB -0.217 63.069 63.200 0.145 0.000 0.872 94 S HN 0.755 nan 8.310 nan 0.000 0.512 95 T N 0.974 115.560 114.554 0.053 0.000 2.708 95 T HA -0.308 4.042 4.350 -0.000 0.000 0.227 95 T C 1.612 176.302 174.700 -0.017 0.000 1.277 95 T CA 2.575 64.661 62.100 -0.024 0.000 1.075 95 T CB -1.459 67.279 68.868 -0.215 0.000 0.791 95 T HN 1.062 nan 8.240 nan 0.000 0.495 96 G N -0.383 108.413 108.800 -0.006 0.000 2.611 96 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.208 96 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.208 96 G C 0.244 175.148 174.900 0.006 0.000 1.201 96 G CA 0.019 45.125 45.100 0.009 0.000 0.739 96 G HN 1.413 nan 8.290 nan 0.000 0.528 97 V N -1.534 118.335 119.914 -0.074 0.000 2.372 97 V HA 0.750 4.869 4.120 -0.000 0.000 0.261 97 V C 0.201 176.358 176.094 0.106 0.000 1.055 97 V CA -0.189 62.101 62.300 -0.016 0.000 0.930 97 V CB -0.393 31.394 31.823 -0.060 0.000 1.031 97 V HN 0.892 nan 8.190 nan 0.000 0.479 98 F N 1.813 121.798 119.950 0.057 0.000 0.930 98 F HA -0.054 4.473 4.527 -0.000 0.000 0.226 98 F C 0.958 176.796 175.800 0.063 0.000 0.961 98 F CA -0.058 57.972 58.000 0.050 0.000 2.725 98 F CB -1.941 37.086 39.000 0.045 0.000 3.590 98 F HN 0.482 nan 8.300 nan 0.000 0.266 99 T N -0.619 114.068 114.554 0.222 0.000 3.051 99 T HA 0.104 4.454 4.350 -0.000 0.000 0.255 99 T C 1.127 175.895 174.700 0.113 0.000 1.085 99 T CA 1.667 63.856 62.100 0.148 0.000 1.109 99 T CB 0.449 69.383 68.868 0.109 0.000 0.921 99 T HN 0.468 nan 8.240 nan 0.000 0.488 100 T N -0.958 113.654 114.554 0.096 0.000 2.888 100 T HA 0.535 4.885 4.350 -0.000 0.000 0.284 100 T C 1.426 176.157 174.700 0.052 0.000 1.017 100 T CA -0.809 61.329 62.100 0.064 0.000 1.022 100 T CB 1.051 69.948 68.868 0.048 0.000 1.013 100 T HN 0.001 nan 8.240 nan 0.000 0.465 101 I N 0.606 121.201 120.570 0.042 0.000 2.229 101 I HA -0.274 3.896 4.170 -0.000 0.000 0.250 101 I C 2.652 178.777 176.117 0.012 0.000 1.096 101 I CA 2.283 63.599 61.300 0.028 0.000 1.358 101 I CB -0.420 37.588 38.000 0.013 0.000 1.047 101 I HN 0.876 nan 8.210 nan 0.000 0.422 102 E N 1.616 121.822 120.200 0.011 0.000 2.031 102 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 102 E C 2.137 178.728 176.600 -0.015 0.000 0.994 102 E CA 1.706 58.108 56.400 0.004 0.000 0.800 102 E CB -0.093 29.610 29.700 0.006 0.000 0.752 102 E HN 0.278 nan 8.360 nan 0.000 0.447 103 K N -0.346 120.040 120.400 -0.024 0.000 2.097 103 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 103 K C 1.995 178.502 176.600 -0.154 0.000 1.050 103 K CA 0.970 57.193 56.287 -0.107 0.000 0.938 103 K CB -0.144 32.333 32.500 -0.038 0.000 0.718 103 K HN 0.247 nan 8.250 nan 0.000 0.442 104 A N 0.861 123.667 122.820 -0.022 0.000 1.826 104 A HA -0.142 4.177 4.320 -0.000 0.000 0.214 104 A C 2.062 179.670 177.584 0.040 0.000 1.212 104 A CA 1.768 53.821 52.037 0.027 0.000 0.605 104 A CB -0.956 18.117 19.000 0.121 0.000 0.861 104 A HN 0.212 nan 8.150 nan 0.000 0.447 105 S N 0.127 115.860 115.700 0.055 0.000 2.490 105 S HA -0.410 4.060 4.470 -0.000 0.000 0.291 105 S C 2.173 176.986 174.600 0.354 0.000 1.182 105 S CA 2.593 60.808 58.200 0.025 0.000 1.215 105 S CB -1.219 61.931 63.200 -0.084 0.000 1.176 105 S HN 1.311 nan 8.310 nan 0.000 0.440 106 A N 2.298 125.289 122.820 0.285 0.000 2.054 106 A HA -0.367 3.953 4.320 -0.000 0.000 0.225 106 A C 1.649 179.327 177.584 0.156 0.000 1.209 106 A CA 2.404 54.538 52.037 0.161 0.000 0.678 106 A CB -1.289 17.596 19.000 -0.191 0.000 0.823 106 A HN 0.686 nan 8.150 nan 0.000 0.484 107 H N -0.551 118.676 119.070 0.262 0.000 2.708 107 H HA -0.263 4.293 4.556 -0.000 0.000 0.294 107 H C 1.962 177.480 175.328 0.316 0.000 1.048 107 H CA 2.448 58.662 56.048 0.276 0.000 1.090 107 H CB -1.466 28.446 29.762 0.249 0.000 1.475 107 H HN 0.811 nan 8.280 nan 0.000 0.721 108 F N 1.513 121.585 119.950 0.204 0.000 2.115 108 F HA -0.413 4.114 4.527 -0.000 0.000 0.279 108 F C 2.298 178.144 175.800 0.078 0.000 1.092 108 F CA 2.349 60.419 58.000 0.117 0.000 1.346 108 F CB -1.494 37.542 39.000 0.059 0.000 0.919 108 F HN 0.232 nan 8.300 nan 0.000 0.505 109 K N 0.968 120.697 120.400 -1.119 0.000 2.017 109 K HA -0.335 3.985 4.320 -0.000 0.000 0.229 109 K C 2.307 178.722 176.600 -0.309 0.000 1.004 109 K CA 2.883 58.642 56.287 -0.880 0.000 0.991 109 K CB -1.472 30.680 32.500 -0.579 0.000 0.773 109 K HN 0.616 nan 8.250 nan 0.000 0.453 110 G N -0.214 108.475 108.800 -0.184 0.000 2.839 110 G HA2 -0.122 3.837 3.960 -0.000 0.000 0.221 110 G HA3 -0.122 3.837 3.960 -0.000 0.000 0.221 110 G C 0.658 175.531 174.900 -0.044 0.000 1.271 110 G CA 1.403 46.446 45.100 -0.096 0.000 0.789 110 G HN 0.860 nan 8.290 nan 0.000 0.659 111 G N -2.834 106.000 108.800 0.056 0.000 2.318 111 G HA2 0.668 4.628 3.960 -0.000 0.000 0.306 111 G HA3 0.668 4.628 3.960 -0.000 0.000 0.306 111 G C -0.629 174.417 174.900 0.243 0.000 1.696 111 G CA 0.728 45.892 45.100 0.106 0.000 0.905 111 G HN 1.693 nan 8.290 nan 0.000 0.700 112 A N 1.719 124.688 122.820 0.248 0.000 5.327 112 A HA 0.896 5.216 4.320 -0.000 0.000 0.105 112 A C 0.463 178.110 177.584 0.105 0.000 1.178 112 A CA 1.057 53.253 52.037 0.266 0.000 1.782 112 A CB -0.286 18.954 19.000 0.400 0.000 2.452 112 A HN 1.630 nan 8.150 nan 0.000 1.125 113 K N -2.216 118.197 120.400 0.021 0.000 1.177 113 K HA -0.024 4.296 4.320 -0.000 0.000 0.088 113 K C -1.122 175.375 176.600 -0.172 0.000 2.490 113 K CA 0.847 57.102 56.287 -0.053 0.000 1.035 113 K CB -0.308 32.159 32.500 -0.055 0.000 2.775 113 K HN 0.680 nan 8.250 nan 0.000 0.323 114 K N 1.784 121.992 120.400 -0.319 0.000 2.427 114 K HA 0.618 4.937 4.320 -0.000 0.000 0.252 114 K C -0.629 175.768 176.600 -0.339 0.000 0.931 114 K CA -0.756 55.298 56.287 -0.387 0.000 0.793 114 K CB 2.797 34.922 32.500 -0.625 0.000 1.211 114 K HN -0.032 nan 8.250 nan 0.000 0.426 115 V N 0.990 120.805 119.914 -0.165 0.000 2.914 115 V HA 0.555 4.674 4.120 -0.000 0.000 0.314 115 V C -0.941 175.167 176.094 0.024 0.000 1.084 115 V CA -1.071 61.190 62.300 -0.064 0.000 0.963 115 V CB 2.182 34.035 31.823 0.050 0.000 1.025 115 V HN 0.648 nan 8.190 nan 0.000 0.432 116 V N 5.023 124.968 119.914 0.051 0.000 2.569 116 V HA 0.624 4.744 4.120 -0.000 0.000 0.301 116 V C -0.703 175.460 176.094 0.116 0.000 1.044 116 V CA -0.496 61.854 62.300 0.083 0.000 0.874 116 V CB 1.613 33.471 31.823 0.058 0.000 1.002 116 V HN 0.764 nan 8.190 nan 0.000 0.424 117 I N 4.531 125.184 120.570 0.139 0.000 2.291 117 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 117 I C 1.460 177.680 176.117 0.172 0.000 1.050 117 I CA 0.105 61.501 61.300 0.159 0.000 1.245 117 I CB 1.368 39.462 38.000 0.156 0.000 1.405 117 I HN 0.744 nan 8.210 nan 0.000 0.478 118 S N 4.283 120.098 115.700 0.193 0.000 2.559 118 S HA 0.042 4.512 4.470 -0.000 0.000 0.250 118 S C 0.699 175.459 174.600 0.268 0.000 0.977 118 S CA 0.782 59.148 58.200 0.278 0.000 0.958 118 S CB -0.321 63.024 63.200 0.242 0.000 0.751 118 S HN 0.867 nan 8.310 nan 0.000 0.534 119 A N 1.347 124.273 122.820 0.176 0.000 2.507 119 A HA 0.834 5.153 4.320 -0.000 0.000 0.284 119 A C -2.949 174.699 177.584 0.107 0.000 1.281 119 A CA -1.829 50.275 52.037 0.110 0.000 0.744 119 A CB 0.686 19.717 19.000 0.052 0.000 1.332 119 A HN 0.349 nan 8.150 nan 0.000 0.454 120 P HA 0.404 nan 4.420 nan 0.000 0.278 120 P C -0.607 176.723 177.300 0.049 0.000 1.238 120 P CA 0.150 63.280 63.100 0.049 0.000 0.794 120 P CB 1.513 33.228 31.700 0.025 0.000 0.955 121 S N 0.635 116.359 115.700 0.040 0.000 2.599 121 S HA 0.534 5.004 4.470 -0.000 0.000 0.287 121 S C 1.003 175.617 174.600 0.022 0.000 1.105 121 S CA -0.287 57.939 58.200 0.042 0.000 0.899 121 S CB 1.812 65.045 63.200 0.054 0.000 1.100 121 S HN 0.530 nan 8.310 nan 0.000 0.482 122 A N 0.975 123.809 122.820 0.024 0.000 1.975 122 A HA 0.022 4.342 4.320 -0.000 0.000 0.215 122 A C 1.321 178.908 177.584 0.006 0.000 1.170 122 A CA 1.646 53.690 52.037 0.011 0.000 0.656 122 A CB -0.528 18.480 19.000 0.014 0.000 0.821 122 A HN 0.851 nan 8.150 nan 0.000 0.449 123 D N -0.312 120.096 120.400 0.014 0.000 2.725 123 D HA 0.380 5.020 4.640 -0.000 0.000 0.269 123 D C 1.090 177.398 176.300 0.012 0.000 1.018 123 D CA 0.410 54.415 54.000 0.009 0.000 0.956 123 D CB -0.889 39.917 40.800 0.010 0.000 1.141 123 D HN 0.322 nan 8.370 nan 0.000 0.478 124 A N 1.840 124.678 122.820 0.029 0.000 2.603 124 A HA 0.283 4.603 4.320 -0.000 0.000 0.235 124 A C -2.005 175.595 177.584 0.027 0.000 1.035 124 A CA -0.580 51.486 52.037 0.048 0.000 0.755 124 A CB -0.509 18.535 19.000 0.074 0.000 0.954 124 A HN 0.188 nan 8.150 nan 0.000 0.511 125 P HA 0.279 nan 4.420 nan 0.000 0.278 125 P C -0.293 176.936 177.300 -0.117 0.000 1.270 125 P CA -0.018 63.035 63.100 -0.077 0.000 0.800 125 P CB 0.292 31.972 31.700 -0.033 0.000 1.142 126 M N -0.375 118.996 119.600 -0.383 0.000 2.299 126 M HA 0.370 4.850 4.480 -0.000 0.000 0.210 126 M C -1.814 174.220 176.300 -0.444 0.000 0.981 126 M CA 0.008 55.163 55.300 -0.242 0.000 1.014 126 M CB 0.147 32.640 32.600 -0.177 0.000 2.651 126 M HN 0.015 nan 8.290 nan 0.000 0.426 127 F N 2.503 122.443 119.950 -0.016 0.000 2.371 127 F HA 0.799 5.326 4.527 -0.000 0.000 0.329 127 F C 0.111 175.851 175.800 -0.100 0.000 1.107 127 F CA -0.427 57.534 58.000 -0.066 0.000 1.137 127 F CB 1.300 40.254 39.000 -0.077 0.000 1.214 127 F HN 0.180 nan 8.300 nan 0.000 0.536 128 V N 1.515 121.435 119.914 0.011 0.000 2.697 128 V HA 0.048 4.167 4.120 -0.000 0.000 0.296 128 V C 0.205 176.189 176.094 -0.184 0.000 1.140 128 V CA -1.393 60.853 62.300 -0.090 0.000 0.921 128 V CB 0.605 32.377 31.823 -0.085 0.000 1.036 128 V HN 1.075 nan 8.190 nan 0.000 0.438 129 C N 3.332 122.436 119.300 -0.328 0.000 2.304 129 C HA -0.240 4.220 4.460 -0.000 0.000 0.269 129 C C 2.784 177.381 174.990 -0.655 0.000 1.136 129 C CA 2.646 61.268 59.018 -0.660 0.000 1.796 129 C CB -1.121 25.803 27.740 -1.360 0.000 2.017 129 C HN 1.228 nan 8.230 nan 0.000 0.431 130 G N -0.167 108.306 108.800 -0.544 0.000 2.839 130 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.221 130 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.221 130 G C 1.680 176.456 174.900 -0.207 0.000 1.271 130 G CA 2.559 47.474 45.100 -0.307 0.000 0.789 130 G HN 0.861 nan 8.290 nan 0.000 0.659 131 V N 1.598 121.433 119.914 -0.132 0.000 2.649 131 V HA -0.049 4.070 4.120 -0.000 0.000 0.248 131 V C 2.263 178.355 176.094 -0.004 0.000 1.054 131 V CA 1.758 64.020 62.300 -0.063 0.000 1.073 131 V CB -0.890 30.903 31.823 -0.050 0.000 0.699 131 V HN 0.738 nan 8.190 nan 0.000 0.463 132 N N 2.109 120.818 118.700 0.014 0.000 2.067 132 N HA -0.349 4.391 4.740 -0.000 0.000 0.181 132 N C 1.525 177.190 175.510 0.259 0.000 0.943 132 N CA 3.640 56.885 53.050 0.325 0.000 0.885 132 N CB -1.084 37.519 38.487 0.194 0.000 1.036 132 N HN 0.540 nan 8.380 nan 0.000 0.799 133 L N -1.104 120.049 121.223 -0.118 0.000 2.701 133 L HA -0.440 3.899 4.340 -0.000 0.000 0.245 133 L C 2.530 179.470 176.870 0.115 0.000 2.082 133 L CA 2.297 56.981 54.840 -0.259 0.000 0.826 133 L CB -1.817 40.088 42.059 -0.257 0.000 1.551 133 L HN 0.580 nan 8.230 nan 0.000 0.398 134 E N 0.981 121.253 120.200 0.119 0.000 2.055 134 E HA -0.302 4.048 4.350 -0.000 0.000 0.209 134 E C 1.821 178.526 176.600 0.177 0.000 1.036 134 E CA 2.353 58.834 56.400 0.135 0.000 0.849 134 E CB -0.374 29.376 29.700 0.084 0.000 0.767 134 E HN 0.425 nan 8.360 nan 0.000 0.461 135 K N -0.146 120.390 120.400 0.228 0.000 2.207 135 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 135 K C 0.287 177.133 176.600 0.409 0.000 1.046 135 K CA 1.423 57.882 56.287 0.287 0.000 0.929 135 K CB -0.982 31.664 32.500 0.243 0.000 0.720 135 K HN 0.423 nan 8.250 nan 0.000 0.463 136 Y N 0.719 121.188 120.300 0.282 0.000 2.319 136 Y HA 0.364 4.914 4.550 -0.000 0.000 0.328 136 Y C -0.644 175.231 175.900 -0.042 0.000 1.133 136 Y CA 0.315 58.334 58.100 -0.135 0.000 1.265 136 Y CB 0.907 38.869 38.460 -0.830 0.000 1.218 136 Y HN 0.151 nan 8.280 nan 0.000 0.508 137 S N 4.032 118.955 115.700 -1.295 0.000 2.611 137 S HA 0.146 4.616 4.470 -0.000 0.000 0.270 137 S C -0.277 173.820 174.600 -0.838 0.000 1.131 137 S CA -1.199 56.493 58.200 -0.847 0.000 0.826 137 S CB 1.352 64.370 63.200 -0.305 0.000 1.095 137 S HN 0.656 nan 8.310 nan 0.000 0.461 138 K N 1.289 121.433 120.400 -0.427 0.000 2.520 138 K HA -0.188 4.132 4.320 -0.000 0.000 0.197 138 K C 0.966 177.476 176.600 -0.150 0.000 1.044 138 K CA 1.304 57.464 56.287 -0.212 0.000 0.938 138 K CB -0.430 32.012 32.500 -0.097 0.000 0.767 138 K HN 0.750 nan 8.250 nan 0.000 0.481 139 D N 0.921 121.224 120.400 -0.162 0.000 2.178 139 D HA -0.085 4.555 4.640 -0.000 0.000 0.202 139 D C 0.174 176.430 176.300 -0.074 0.000 0.974 139 D CA 0.347 54.289 54.000 -0.098 0.000 0.841 139 D CB 0.169 40.917 40.800 -0.088 0.000 0.953 139 D HN 0.239 nan 8.370 nan 0.000 0.478 140 M N 0.568 120.109 119.600 -0.098 0.000 2.188 140 M HA 0.060 4.540 4.480 -0.000 0.000 0.354 140 M C 1.239 177.563 176.300 0.039 0.000 1.342 140 M CA 0.074 55.372 55.300 -0.002 0.000 1.117 140 M CB 1.574 34.179 32.600 0.009 0.000 1.670 140 M HN -0.080 nan 8.290 nan 0.000 0.466 141 T N -1.142 113.427 114.554 0.026 0.000 2.989 141 T HA 0.096 4.446 4.350 -0.000 0.000 0.250 141 T C 0.688 175.392 174.700 0.007 0.000 0.981 141 T CA -0.057 62.036 62.100 -0.012 0.000 0.980 141 T CB 0.281 69.106 68.868 -0.072 0.000 1.133 141 T HN 0.497 nan 8.240 nan 0.000 0.489 142 V N 3.075 123.013 119.914 0.040 0.000 2.894 142 V HA 0.540 4.659 4.120 -0.000 0.000 0.373 142 V C 0.530 176.696 176.094 0.120 0.000 1.286 142 V CA -0.867 61.474 62.300 0.068 0.000 1.331 142 V CB -0.437 31.417 31.823 0.050 0.000 1.415 142 V HN 0.469 nan 8.190 nan 0.000 0.585 143 V N 2.481 122.498 119.914 0.172 0.000 3.103 143 V HA 0.145 4.264 4.120 -0.000 0.000 0.292 143 V C 0.453 176.675 176.094 0.213 0.000 1.269 143 V CA 1.657 64.116 62.300 0.265 0.000 1.370 143 V CB 1.527 33.520 31.823 0.284 0.000 0.945 143 V HN 0.911 nan 8.190 nan 0.000 0.521 144 S N 4.271 120.111 115.700 0.233 0.000 2.538 144 S HA 0.426 4.896 4.470 -0.000 0.000 0.288 144 S C -0.533 174.167 174.600 0.166 0.000 1.108 144 S CA -0.470 57.829 58.200 0.164 0.000 0.971 144 S CB 1.179 64.449 63.200 0.116 0.000 1.041 144 S HN 0.994 nan 8.310 nan 0.000 0.483 145 N N 3.363 122.151 118.700 0.148 0.000 3.091 145 N HA 0.499 5.238 4.740 -0.000 0.000 0.255 145 N C 0.175 175.780 175.510 0.159 0.000 1.204 145 N CA -0.534 52.584 53.050 0.113 0.000 0.990 145 N CB 0.402 38.903 38.487 0.023 0.000 1.260 145 N HN 0.903 nan 8.380 nan 0.000 0.502 146 A N 2.091 124.976 122.820 0.109 0.000 2.611 146 A HA -0.069 4.251 4.320 -0.000 0.000 0.239 146 A C 1.114 178.829 177.584 0.219 0.000 0.995 146 A CA 0.644 52.747 52.037 0.110 0.000 0.813 146 A CB -0.261 18.757 19.000 0.031 0.000 0.880 146 A HN 0.881 nan 8.150 nan 0.000 0.481 147 S N 1.834 117.636 115.700 0.170 0.000 2.960 147 S HA -0.128 4.341 4.470 -0.000 0.000 0.256 147 S C 1.681 176.401 174.600 0.201 0.000 1.474 147 S CA 0.506 58.782 58.200 0.127 0.000 1.020 147 S CB -1.129 62.072 63.200 0.001 0.000 0.870 147 S HN 2.064 nan 8.310 nan 0.000 0.530 148 C N -0.720 118.612 119.300 0.054 0.000 2.436 148 C HA -0.002 4.458 4.460 -0.000 0.000 0.277 148 C C 2.735 177.503 174.990 -0.370 0.000 1.241 148 C CA 1.227 60.242 59.018 -0.004 0.000 1.721 148 C CB -2.372 25.415 27.740 0.079 0.000 2.043 148 C HN 0.904 nan 8.230 nan 0.000 0.472 149 T N 0.957 115.306 114.554 -0.342 0.000 2.674 149 T HA -0.136 4.214 4.350 -0.000 0.000 0.265 149 T C 1.889 176.453 174.700 -0.226 0.000 1.039 149 T CA 2.389 64.247 62.100 -0.403 0.000 1.150 149 T CB -0.962 67.878 68.868 -0.047 0.000 0.864 149 T HN 0.657 nan 8.240 nan 0.000 0.427 150 T N 1.773 116.264 114.554 -0.106 0.000 2.737 150 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 150 T C 1.972 176.635 174.700 -0.062 0.000 1.040 150 T CA 1.466 63.532 62.100 -0.057 0.000 1.142 150 T CB -0.499 68.355 68.868 -0.024 0.000 0.861 150 T HN 0.417 nan 8.240 nan 0.000 0.456 151 N N -0.661 118.000 118.700 -0.066 0.000 2.331 151 N HA -0.023 4.717 4.740 -0.000 0.000 0.180 151 N C 1.946 177.411 175.510 -0.075 0.000 1.019 151 N CA 0.681 53.703 53.050 -0.046 0.000 0.881 151 N CB -0.080 38.411 38.487 0.007 0.000 0.972 151 N HN 0.381 nan 8.380 nan 0.000 0.435 152 C N -0.438 118.760 119.300 -0.170 0.000 2.485 152 C HA 0.240 4.700 4.460 -0.000 0.000 0.278 152 C C 2.130 177.106 174.990 -0.023 0.000 1.356 152 C CA -0.003 58.945 59.018 -0.117 0.000 1.747 152 C CB -1.064 26.522 27.740 -0.256 0.000 2.001 152 C HN 0.450 nan 8.230 nan 0.000 0.501 153 L N 0.551 121.755 121.223 -0.031 0.000 2.253 153 L HA 0.199 4.538 4.340 -0.000 0.000 0.205 153 L C 2.764 179.632 176.870 -0.004 0.000 1.078 153 L CA 1.162 56.002 54.840 0.001 0.000 0.805 153 L CB -0.784 41.273 42.059 -0.004 0.000 0.963 153 L HN 0.420 nan 8.230 nan 0.000 0.459 154 A N 1.734 124.540 122.820 -0.023 0.000 1.970 154 A HA -0.277 4.043 4.320 -0.000 0.000 0.227 154 A C -0.335 177.244 177.584 -0.008 0.000 1.568 154 A CA 2.626 54.646 52.037 -0.028 0.000 0.813 154 A CB -2.495 16.479 19.000 -0.043 0.000 0.833 154 A HN 0.320 nan 8.150 nan 0.000 0.492 155 P HA -0.209 nan 4.420 nan 0.000 0.214 155 P C 1.751 179.069 177.300 0.030 0.000 1.164 155 P CA 2.154 65.270 63.100 0.027 0.000 0.942 155 P CB -0.595 31.143 31.700 0.062 0.000 0.791 156 V N -0.109 119.829 119.914 0.041 0.000 2.317 156 V HA -0.324 3.796 4.120 -0.000 0.000 0.251 156 V C 2.614 178.731 176.094 0.037 0.000 1.065 156 V CA 2.431 64.757 62.300 0.044 0.000 1.049 156 V CB -1.638 30.234 31.823 0.081 0.000 0.651 156 V HN 0.159 nan 8.190 nan 0.000 0.450 157 A N -0.832 122.006 122.820 0.031 0.000 1.828 157 A HA -0.287 4.033 4.320 -0.000 0.000 0.215 157 A C 2.257 179.879 177.584 0.063 0.000 1.203 157 A CA 2.181 54.238 52.037 0.032 0.000 0.614 157 A CB -0.743 18.253 19.000 -0.007 0.000 0.844 157 A HN 0.467 nan 8.150 nan 0.000 0.445 158 K N -0.805 119.623 120.400 0.047 0.000 2.206 158 K HA -0.247 4.073 4.320 -0.000 0.000 0.211 158 K C 1.806 178.442 176.600 0.060 0.000 1.047 158 K CA 2.131 58.453 56.287 0.059 0.000 0.933 158 K CB -0.446 32.067 32.500 0.023 0.000 0.721 158 K HN 0.358 nan 8.250 nan 0.000 0.471 159 V N 0.830 120.769 119.914 0.043 0.000 2.300 159 V HA -0.213 3.907 4.120 -0.000 0.000 0.233 159 V C 2.259 178.401 176.094 0.079 0.000 1.052 159 V CA 1.292 63.605 62.300 0.022 0.000 1.026 159 V CB -0.611 31.203 31.823 -0.016 0.000 0.661 159 V HN 0.319 nan 8.190 nan 0.000 0.470 160 L N -0.259 121.027 121.223 0.106 0.000 2.131 160 L HA -0.428 3.912 4.340 -0.000 0.000 0.247 160 L C 2.615 179.645 176.870 0.266 0.000 1.112 160 L CA 2.713 57.677 54.840 0.205 0.000 0.843 160 L CB -0.878 41.256 42.059 0.124 0.000 0.948 160 L HN 0.648 nan 8.230 nan 0.000 0.444 161 H N -0.265 118.861 119.070 0.094 0.000 2.287 161 H HA -0.260 4.296 4.556 -0.000 0.000 0.292 161 H C 2.164 177.499 175.328 0.011 0.000 1.068 161 H CA 2.529 58.614 56.048 0.062 0.000 1.192 161 H CB -0.495 29.283 29.762 0.027 0.000 1.360 161 H HN 0.547 nan 8.280 nan 0.000 0.516 162 E N -0.463 119.684 120.200 -0.089 0.000 2.086 162 E HA -0.327 4.023 4.350 -0.000 0.000 0.205 162 E C 2.033 178.445 176.600 -0.314 0.000 1.027 162 E CA 1.676 57.889 56.400 -0.312 0.000 0.830 162 E CB -0.498 29.138 29.700 -0.106 0.000 0.751 162 E HN 0.481 nan 8.360 nan 0.000 0.456 163 N N -0.550 117.992 118.700 -0.264 0.000 2.453 163 N HA -0.061 4.679 4.740 -0.000 0.000 0.183 163 N C 0.348 175.340 175.510 -0.864 0.000 1.041 163 N CA 0.990 53.739 53.050 -0.503 0.000 0.900 163 N CB 0.153 38.378 38.487 -0.437 0.000 0.961 163 N HN 0.296 nan 8.380 nan 0.000 0.443 164 F N -1.505 118.400 119.950 -0.075 0.000 3.021 164 F HA 0.263 4.790 4.527 -0.000 0.000 0.376 164 F C 1.179 176.961 175.800 -0.031 0.000 1.075 164 F CA -0.335 57.640 58.000 -0.042 0.000 1.073 164 F CB 0.603 39.596 39.000 -0.013 0.000 1.243 164 F HN -0.179 nan 8.300 nan 0.000 0.540 165 E N 0.343 120.566 120.200 0.038 0.000 4.141 165 E HA -0.254 4.096 4.350 -0.000 0.000 0.158 165 E C -0.056 176.790 176.600 0.411 0.000 1.031 165 E CA 1.016 57.448 56.400 0.053 0.000 2.664 165 E CB -0.774 28.976 29.700 0.083 0.000 1.592 165 E HN 0.062 nan 8.360 nan 0.000 0.585 166 I N 0.186 120.920 120.570 0.273 0.000 8.155 166 I HA -0.238 3.931 4.170 -0.000 0.000 0.126 166 I C 1.058 177.280 176.117 0.175 0.000 1.850 166 I CA 1.040 62.464 61.300 0.206 0.000 2.041 166 I CB -0.782 37.308 38.000 0.150 0.000 3.776 166 I HN 0.362 nan 8.210 nan 0.000 0.170 167 V N 3.300 123.291 119.914 0.129 0.000 2.690 167 V HA 0.304 4.424 4.120 -0.000 0.000 0.240 167 V C 0.760 176.897 176.094 0.072 0.000 1.078 167 V CA 1.713 64.070 62.300 0.095 0.000 1.102 167 V CB 0.628 32.504 31.823 0.089 0.000 0.800 167 V HN 0.822 nan 8.190 nan 0.000 0.479 168 E N -0.292 119.958 120.200 0.083 0.000 2.390 168 E HA 0.727 5.077 4.350 -0.000 0.000 0.277 168 E C -0.518 176.135 176.600 0.089 0.000 0.939 168 E CA -0.556 55.888 56.400 0.072 0.000 0.769 168 E CB 1.968 31.709 29.700 0.068 0.000 1.251 168 E HN 0.514 nan 8.360 nan 0.000 0.450 169 G N 1.348 110.187 108.800 0.066 0.000 2.703 169 G HA2 0.523 4.483 3.960 -0.000 0.000 0.294 169 G HA3 0.523 4.483 3.960 -0.000 0.000 0.294 169 G C -1.510 173.412 174.900 0.035 0.000 1.451 169 G CA -0.777 44.355 45.100 0.054 0.000 0.869 169 G HN 0.379 nan 8.290 nan 0.000 0.516 170 L N 1.350 122.587 121.223 0.025 0.000 2.333 170 L HA 0.816 5.156 4.340 -0.000 0.000 0.263 170 L C -0.275 176.596 176.870 0.001 0.000 1.014 170 L CA -1.086 53.763 54.840 0.015 0.000 0.820 170 L CB 2.542 44.619 42.059 0.030 0.000 1.352 170 L HN 0.635 nan 8.230 nan 0.000 0.421 171 M N 1.182 120.782 119.600 -0.000 0.000 2.322 171 M HA 0.376 4.856 4.480 -0.000 0.000 0.286 171 M C -1.832 174.467 176.300 -0.002 0.000 1.111 171 M CA -0.153 55.148 55.300 0.001 0.000 0.941 171 M CB 2.355 34.960 32.600 0.009 0.000 1.671 171 M HN 0.481 nan 8.290 nan 0.000 0.470 172 T N 2.835 117.395 114.554 0.011 0.000 2.767 172 T HA 0.443 4.793 4.350 -0.000 0.000 0.284 172 T C -0.551 174.176 174.700 0.045 0.000 0.973 172 T CA -0.015 62.096 62.100 0.020 0.000 0.996 172 T CB 1.103 70.024 68.868 0.088 0.000 0.927 172 T HN 0.710 nan 8.240 nan 0.000 0.456 173 T N 2.914 117.497 114.554 0.049 0.000 2.824 173 T HA 0.505 4.855 4.350 -0.000 0.000 0.280 173 T C -0.438 174.337 174.700 0.125 0.000 0.995 173 T CA -0.637 61.536 62.100 0.122 0.000 1.009 173 T CB 0.569 69.574 68.868 0.228 0.000 0.955 173 T HN 0.277 nan 8.240 nan 0.000 0.452 174 V N 6.404 126.384 119.914 0.109 0.000 2.217 174 V HA 0.262 4.382 4.120 -0.000 0.000 0.264 174 V C 0.366 176.514 176.094 0.090 0.000 1.107 174 V CA -0.753 61.630 62.300 0.139 0.000 0.913 174 V CB -0.805 31.090 31.823 0.120 0.000 1.153 174 V HN 0.945 nan 8.190 nan 0.000 0.469 175 H N 2.554 121.655 119.070 0.052 0.000 2.757 175 H HA 0.558 5.114 4.556 -0.000 0.000 0.370 175 H C 0.367 175.719 175.328 0.041 0.000 1.172 175 H CA 0.904 56.973 56.048 0.034 0.000 1.426 175 H CB 1.064 30.865 29.762 0.066 0.000 1.438 175 H HN 0.719 nan 8.280 nan 0.000 0.612 176 A N 3.171 125.912 122.820 -0.131 0.000 2.330 176 A HA 0.481 4.801 4.320 -0.000 0.000 0.313 176 A C -0.282 177.322 177.584 0.034 0.000 1.124 176 A CA -0.421 51.594 52.037 -0.036 0.000 0.774 176 A CB 0.229 19.171 19.000 -0.098 0.000 1.198 176 A HN 0.975 nan 8.150 nan 0.000 0.465 177 V N 1.583 121.546 119.914 0.081 0.000 3.065 177 V HA 0.171 4.291 4.120 -0.000 0.000 0.240 177 V C 0.346 176.513 176.094 0.123 0.000 1.907 177 V CA 1.180 63.540 62.300 0.100 0.000 1.722 177 V CB -1.222 30.638 31.823 0.061 0.000 0.892 177 V HN 1.789 nan 8.190 nan 0.000 0.502 178 T N 0.898 115.531 114.554 0.132 0.000 2.910 178 T HA 0.865 5.215 4.350 -0.000 0.000 0.287 178 T C 1.058 175.806 174.700 0.079 0.000 1.050 178 T CA -0.251 61.924 62.100 0.125 0.000 1.011 178 T CB 1.698 70.641 68.868 0.125 0.000 1.195 178 T HN 1.836 nan 8.240 nan 0.000 0.540 179 A N 0.803 123.665 122.820 0.071 0.000 1.859 179 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 179 A C 2.497 180.107 177.584 0.045 0.000 1.198 179 A CA 3.092 55.162 52.037 0.054 0.000 0.629 179 A CB -1.939 17.091 19.000 0.049 0.000 0.830 179 A HN 1.134 nan 8.150 nan 0.000 0.446 180 T N -0.573 114.006 114.554 0.041 0.000 2.486 180 T HA -0.270 4.080 4.350 -0.000 0.000 0.257 180 T C 1.153 175.873 174.700 0.034 0.000 1.175 180 T CA 1.725 63.844 62.100 0.032 0.000 1.207 180 T CB -0.674 68.212 68.868 0.029 0.000 0.864 180 T HN 0.570 nan 8.240 nan 0.000 0.405 181 Q N 2.142 121.967 119.800 0.043 0.000 3.551 181 Q HA -0.101 4.238 4.340 -0.000 0.000 0.368 181 Q C -0.402 175.619 176.000 0.036 0.000 1.097 181 Q CA 0.066 55.896 55.803 0.044 0.000 1.274 181 Q CB 0.161 28.935 28.738 0.060 0.000 0.967 181 Q HN 0.370 nan 8.270 nan 0.000 0.437 182 K N 2.112 122.528 120.400 0.026 0.000 2.591 182 K HA -0.084 4.236 4.320 -0.000 0.000 0.280 182 K C 1.087 177.698 176.600 0.018 0.000 0.964 182 K CA 0.597 56.894 56.287 0.017 0.000 1.014 182 K CB 0.133 32.637 32.500 0.006 0.000 0.877 182 K HN 0.521 nan 8.250 nan 0.000 0.502 183 T N -0.958 113.604 114.554 0.014 0.000 3.163 183 T HA 0.047 4.397 4.350 -0.000 0.000 0.260 183 T C 0.678 175.384 174.700 0.009 0.000 1.156 183 T CA 0.036 62.144 62.100 0.014 0.000 1.072 183 T CB -0.065 68.810 68.868 0.011 0.000 0.937 183 T HN 0.426 nan 8.240 nan 0.000 0.528 184 V N 1.548 121.465 119.914 0.005 0.000 4.408 184 V HA 0.099 4.219 4.120 -0.000 0.000 0.233 184 V C -1.448 174.641 176.094 -0.008 0.000 1.321 184 V CA -0.965 61.334 62.300 -0.000 0.000 1.177 184 V CB -0.233 31.590 31.823 -0.001 0.000 0.826 184 V HN 0.492 nan 8.190 nan 0.000 0.478 185 D N 3.924 124.318 120.400 -0.010 0.000 4.084 185 D HA 0.276 4.916 4.640 -0.000 0.000 0.281 185 D C 0.663 176.943 176.300 -0.033 0.000 2.267 185 D CA 2.746 56.732 54.000 -0.023 0.000 1.036 185 D CB -0.309 40.474 40.800 -0.029 0.000 1.016 185 D HN 2.164 nan 8.370 nan 0.000 1.178 186 G N -2.176 106.589 108.800 -0.057 0.000 2.384 186 G HA2 0.174 4.133 3.960 -0.000 0.000 0.668 186 G HA3 0.174 4.133 3.960 -0.000 0.000 0.668 186 G C -2.891 171.953 174.900 -0.092 0.000 1.280 186 G CA -0.563 44.496 45.100 -0.068 0.000 0.992 186 G HN 0.636 nan 8.290 nan 0.000 0.512 187 P HA 0.310 nan 4.420 nan 0.000 0.265 187 P C -0.071 177.195 177.300 -0.056 0.000 1.187 187 P CA 0.628 63.671 63.100 -0.094 0.000 0.766 187 P CB 1.176 32.846 31.700 -0.050 0.000 0.820 188 S N 1.190 116.863 115.700 -0.046 0.000 2.665 188 S HA 0.276 4.746 4.470 -0.000 0.000 0.226 188 S C 1.263 175.963 174.600 0.167 0.000 0.773 188 S CA 0.226 58.462 58.200 0.059 0.000 1.041 188 S CB -0.314 62.938 63.200 0.087 0.000 1.570 188 S HN 0.602 nan 8.310 nan 0.000 0.470 189 A N 1.222 124.098 122.820 0.093 0.000 2.195 189 A HA -0.260 4.060 4.320 -0.000 0.000 0.225 189 A C 2.039 179.803 177.584 0.299 0.000 1.176 189 A CA 1.914 54.055 52.037 0.173 0.000 0.681 189 A CB -0.178 18.870 19.000 0.080 0.000 0.817 189 A HN 0.336 nan 8.150 nan 0.000 0.487 190 K N -1.423 119.115 120.400 0.230 0.000 2.424 190 K HA 0.068 4.388 4.320 -0.000 0.000 0.200 190 K C 0.511 177.207 176.600 0.160 0.000 1.279 190 K CA 1.080 57.465 56.287 0.162 0.000 0.918 190 K CB -0.059 32.493 32.500 0.087 0.000 1.287 190 K HN 0.619 nan 8.250 nan 0.000 0.502 191 D N -1.124 119.378 120.400 0.171 0.000 2.368 191 D HA -0.019 4.621 4.640 -0.000 0.000 0.218 191 D C 0.847 177.276 176.300 0.215 0.000 1.112 191 D CA -0.451 53.632 54.000 0.138 0.000 0.834 191 D CB -0.278 40.569 40.800 0.079 0.000 0.953 191 D HN -0.068 nan 8.370 nan 0.000 0.505 192 W N 1.935 123.236 121.300 0.003 0.000 2.000 192 W HA -0.343 4.317 4.660 -0.000 0.000 0.349 192 W C 2.010 178.536 176.519 0.011 0.000 1.569 192 W CA 1.956 59.305 57.345 0.007 0.000 1.767 192 W CB -0.960 28.503 29.460 0.006 0.000 0.991 192 W HN 0.151 nan 8.180 nan 0.000 0.478 193 R N -0.447 120.217 120.500 0.274 0.000 2.328 193 R HA 0.153 4.493 4.340 -0.000 0.000 0.200 193 R C 1.486 177.853 176.300 0.112 0.000 0.983 193 R CA 0.869 57.072 56.100 0.173 0.000 1.062 193 R CB -0.552 29.832 30.300 0.141 0.000 0.956 193 R HN 0.207 nan 8.270 nan 0.000 0.479 194 G N -2.059 106.800 108.800 0.099 0.000 4.165 194 G HA2 0.070 4.029 3.960 -0.000 0.000 0.287 194 G HA3 0.070 4.029 3.960 -0.000 0.000 0.287 194 G C 0.666 175.596 174.900 0.051 0.000 1.019 194 G CA -0.001 45.141 45.100 0.069 0.000 0.806 194 G HN 0.283 nan 8.290 nan 0.000 0.447 195 G N 0.277 109.104 108.800 0.045 0.000 2.744 195 G HA2 0.180 4.140 3.960 -0.000 0.000 0.211 195 G HA3 0.180 4.140 3.960 -0.000 0.000 0.211 195 G C 0.899 175.793 174.900 -0.009 0.000 1.146 195 G CA -0.186 44.914 45.100 0.000 0.000 0.787 195 G HN 0.384 nan 8.290 nan 0.000 0.534 196 R N 0.023 120.529 120.500 0.010 0.000 2.574 196 R HA 0.489 4.828 4.340 -0.000 0.000 0.266 196 R C 0.914 177.224 176.300 0.016 0.000 1.157 196 R CA 0.082 56.187 56.100 0.008 0.000 1.187 196 R CB 0.207 30.522 30.300 0.025 0.000 1.179 196 R HN -0.006 nan 8.270 nan 0.000 0.600 197 G N 0.785 109.593 108.800 0.014 0.000 2.563 197 G HA2 0.214 4.174 3.960 -0.000 0.000 0.295 197 G HA3 0.214 4.174 3.960 -0.000 0.000 0.295 197 G C 0.714 175.630 174.900 0.026 0.000 0.874 197 G CA 0.287 45.397 45.100 0.016 0.000 1.642 197 G HN 0.772 nan 8.290 nan 0.000 0.483 198 A N 2.265 125.103 122.820 0.031 0.000 2.255 198 A HA 0.128 4.448 4.320 -0.000 0.000 0.218 198 A C 2.248 179.854 177.584 0.037 0.000 1.175 198 A CA 2.043 54.104 52.037 0.040 0.000 0.682 198 A CB 0.118 19.143 19.000 0.041 0.000 0.784 198 A HN 1.243 nan 8.150 nan 0.000 0.482 199 A N -2.106 120.730 122.820 0.027 0.000 2.508 199 A HA 0.378 4.698 4.320 -0.000 0.000 0.250 199 A C 1.365 178.959 177.584 0.017 0.000 1.208 199 A CA 0.412 52.462 52.037 0.022 0.000 0.960 199 A CB 0.274 19.283 19.000 0.015 0.000 1.099 199 A HN 0.499 nan 8.150 nan 0.000 0.542 200 Q N -0.450 119.361 119.800 0.018 0.000 2.245 200 Q HA 0.233 4.573 4.340 -0.000 0.000 0.250 200 Q C -0.198 175.811 176.000 0.015 0.000 0.830 200 Q CA -0.025 55.786 55.803 0.012 0.000 0.950 200 Q CB 0.635 29.379 28.738 0.010 0.000 1.124 200 Q HN 0.555 nan 8.270 nan 0.000 0.502 201 N N 0.913 119.627 118.700 0.025 0.000 2.417 201 N HA 0.435 5.175 4.740 -0.000 0.000 0.300 201 N C -1.019 174.517 175.510 0.043 0.000 1.102 201 N CA -0.457 52.613 53.050 0.033 0.000 0.886 201 N CB 1.810 40.324 38.487 0.044 0.000 1.203 201 N HN -0.027 nan 8.380 nan 0.000 0.496 202 I N 3.054 123.646 120.570 0.036 0.000 2.297 202 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 202 I C -0.428 175.771 176.117 0.136 0.000 1.033 202 I CA -0.257 61.073 61.300 0.051 0.000 1.253 202 I CB 0.535 38.490 38.000 -0.076 0.000 1.396 202 I HN 0.287 nan 8.210 nan 0.000 0.476 203 I N 8.264 128.963 120.570 0.215 0.000 2.411 203 I HA 0.371 4.541 4.170 -0.000 0.000 0.284 203 I C -2.176 174.097 176.117 0.260 0.000 1.012 203 I CA -1.991 59.438 61.300 0.215 0.000 1.119 203 I CB 1.409 39.489 38.000 0.133 0.000 1.261 203 I HN 0.254 nan 8.210 nan 0.000 0.448 204 P HA -0.139 nan 4.420 nan 0.000 0.278 204 P C -0.431 176.834 177.300 -0.059 0.000 1.369 204 P CA 0.236 63.337 63.100 0.001 0.000 0.994 204 P CB 0.363 32.096 31.700 0.055 0.000 0.984 205 S N -1.707 113.906 115.700 -0.146 0.000 2.605 205 S HA 0.322 4.792 4.470 -0.000 0.000 0.324 205 S C -0.943 173.585 174.600 -0.120 0.000 0.978 205 S CA -0.588 57.550 58.200 -0.104 0.000 0.864 205 S CB -0.507 62.633 63.200 -0.101 0.000 1.095 205 S HN 0.462 nan 8.310 nan 0.000 0.460 206 S N 3.485 119.135 115.700 -0.082 0.000 2.549 206 S HA 0.620 5.090 4.470 -0.000 0.000 0.283 206 S C 0.319 174.873 174.600 -0.076 0.000 1.320 206 S CA 0.153 58.309 58.200 -0.074 0.000 1.058 206 S CB 1.131 64.299 63.200 -0.053 0.000 0.882 206 S HN 1.117 nan 8.310 nan 0.000 0.498 207 T N 0.873 115.384 114.554 -0.072 0.000 2.647 207 T HA 0.688 5.038 4.350 -0.000 0.000 0.295 207 T C -0.449 174.225 174.700 -0.044 0.000 1.126 207 T CA -0.251 61.813 62.100 -0.060 0.000 1.040 207 T CB 1.202 70.034 68.868 -0.060 0.000 1.472 207 T HN 1.037 nan 8.240 nan 0.000 0.500 208 G N 0.646 109.425 108.800 -0.036 0.000 2.788 208 G HA2 0.594 4.554 3.960 -0.000 0.000 0.327 208 G HA3 0.594 4.554 3.960 -0.000 0.000 0.327 208 G C 0.523 175.408 174.900 -0.025 0.000 1.249 208 G CA 0.238 45.320 45.100 -0.029 0.000 1.063 208 G HN 0.849 nan 8.290 nan 0.000 0.497 209 A N 2.446 125.251 122.820 -0.024 0.000 1.924 209 A HA 0.515 4.835 4.320 -0.000 0.000 0.211 209 A C 2.632 180.198 177.584 -0.029 0.000 1.198 209 A CA 1.674 53.697 52.037 -0.023 0.000 0.657 209 A CB -0.522 18.468 19.000 -0.017 0.000 0.852 209 A HN 1.080 nan 8.150 nan 0.000 0.454 210 A N 0.931 123.734 122.820 -0.028 0.000 1.870 210 A HA -0.217 4.102 4.320 -0.000 0.000 0.219 210 A C 1.840 179.404 177.584 -0.034 0.000 1.224 210 A CA 2.028 54.047 52.037 -0.030 0.000 0.650 210 A CB -0.690 18.294 19.000 -0.027 0.000 0.836 210 A HN 0.406 nan 8.150 nan 0.000 0.454 211 K N -0.936 119.445 120.400 -0.032 0.000 2.609 211 K HA -0.211 4.109 4.320 -0.000 0.000 0.215 211 K C 1.889 178.465 176.600 -0.040 0.000 0.667 211 K CA 1.102 57.370 56.287 -0.032 0.000 0.843 211 K CB -1.462 31.022 32.500 -0.026 0.000 0.258 211 K HN 0.553 nan 8.250 nan 0.000 1.065 212 A N 0.712 123.508 122.820 -0.040 0.000 2.032 212 A HA -0.135 4.185 4.320 -0.000 0.000 0.221 212 A C 2.603 180.148 177.584 -0.064 0.000 1.165 212 A CA 2.024 54.028 52.037 -0.055 0.000 0.645 212 A CB -0.688 18.281 19.000 -0.052 0.000 0.807 212 A HN 0.271 nan 8.150 nan 0.000 0.453 213 V N -0.234 119.647 119.914 -0.055 0.000 2.220 213 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 213 V C 2.840 178.891 176.094 -0.071 0.000 1.049 213 V CA 2.278 64.541 62.300 -0.061 0.000 1.003 213 V CB -1.401 30.390 31.823 -0.052 0.000 0.634 213 V HN 0.606 nan 8.190 nan 0.000 0.444 214 G N -0.957 107.804 108.800 -0.065 0.000 2.545 214 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.217 214 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.217 214 G C 1.609 176.467 174.900 -0.070 0.000 1.218 214 G CA 1.133 46.194 45.100 -0.065 0.000 0.787 214 G HN 0.440 nan 8.290 nan 0.000 0.571 215 K N -0.114 120.244 120.400 -0.071 0.000 2.442 215 K HA 0.025 4.344 4.320 -0.000 0.000 0.199 215 K C 2.020 178.550 176.600 -0.118 0.000 1.044 215 K CA 1.015 57.251 56.287 -0.086 0.000 0.941 215 K CB -0.061 32.389 32.500 -0.084 0.000 0.759 215 K HN 0.304 nan 8.250 nan 0.000 0.472 216 V N -0.040 119.806 119.914 -0.112 0.000 2.996 216 V HA 0.175 4.295 4.120 -0.000 0.000 0.235 216 V C 0.467 176.501 176.094 -0.101 0.000 1.205 216 V CA 0.065 62.286 62.300 -0.132 0.000 1.225 216 V CB 0.585 32.335 31.823 -0.121 0.000 0.995 216 V HN 0.234 nan 8.190 nan 0.000 0.484 217 I N 2.416 122.936 120.570 -0.084 0.000 2.503 217 I HA 0.434 4.604 4.170 -0.000 0.000 0.277 217 I C -1.893 174.177 176.117 -0.079 0.000 1.078 217 I CA -2.176 59.083 61.300 -0.069 0.000 1.184 217 I CB 1.934 39.897 38.000 -0.063 0.000 1.353 217 I HN 0.138 nan 8.210 nan 0.000 0.490 218 P HA -0.094 nan 4.420 nan 0.000 0.219 218 P C 1.018 178.286 177.300 -0.054 0.000 1.150 218 P CA 1.093 64.159 63.100 -0.057 0.000 0.814 218 P CB 0.143 31.814 31.700 -0.050 0.000 0.787 219 E N -0.972 119.204 120.200 -0.040 0.000 2.324 219 E HA -0.211 4.139 4.350 -0.000 0.000 0.205 219 E C 1.406 177.956 176.600 -0.084 0.000 1.031 219 E CA 0.814 57.199 56.400 -0.025 0.000 0.836 219 E CB -0.350 29.381 29.700 0.050 0.000 0.742 219 E HN 0.212 nan 8.360 nan 0.000 0.491 220 L N 0.667 121.809 121.223 -0.135 0.000 2.194 220 L HA -0.028 4.312 4.340 -0.000 0.000 0.197 220 L C 0.697 177.519 176.870 -0.080 0.000 1.106 220 L CA 0.772 55.523 54.840 -0.147 0.000 0.785 220 L CB -0.783 41.160 42.059 -0.194 0.000 0.960 220 L HN 0.006 nan 8.230 nan 0.000 0.465 221 D N 0.528 120.885 120.400 -0.070 0.000 7.621 221 D HA 0.002 4.641 4.640 -0.000 0.000 0.167 221 D C 0.945 177.221 176.300 -0.039 0.000 1.247 221 D CA 1.217 55.186 54.000 -0.051 0.000 0.865 221 D CB -0.654 40.118 40.800 -0.047 0.000 1.601 221 D HN 0.639 nan 8.370 nan 0.000 0.904 222 G N 3.126 111.904 108.800 -0.036 0.000 2.551 222 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.186 222 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.186 222 G C 0.911 175.799 174.900 -0.020 0.000 1.002 222 G CA 0.207 45.292 45.100 -0.025 0.000 0.723 222 G HN 0.509 nan 8.290 nan 0.000 0.481 223 K N 0.361 120.745 120.400 -0.027 0.000 2.374 223 K HA 0.545 4.865 4.320 -0.000 0.000 0.196 223 K C 0.551 177.143 176.600 -0.014 0.000 1.023 223 K CA 0.084 56.361 56.287 -0.016 0.000 1.103 223 K CB 1.030 33.520 32.500 -0.017 0.000 0.848 223 K HN 0.417 nan 8.250 nan 0.000 0.528 224 L N -0.026 121.184 121.223 -0.021 0.000 2.393 224 L HA 0.432 4.772 4.340 -0.000 0.000 0.260 224 L C -0.439 176.423 176.870 -0.014 0.000 1.002 224 L CA -0.568 54.264 54.840 -0.013 0.000 0.818 224 L CB 2.566 44.613 42.059 -0.020 0.000 1.369 224 L HN -0.073 nan 8.230 nan 0.000 0.412 225 T N -0.210 114.339 114.554 -0.009 0.000 2.626 225 T HA 0.881 5.231 4.350 -0.000 0.000 0.299 225 T C -1.182 173.510 174.700 -0.013 0.000 1.181 225 T CA 0.053 62.145 62.100 -0.013 0.000 1.053 225 T CB 1.942 70.805 68.868 -0.008 0.000 1.566 225 T HN 1.030 nan 8.240 nan 0.000 0.486 226 G N 0.570 109.357 108.800 -0.020 0.000 2.352 226 G HA2 0.453 4.412 3.960 -0.000 0.000 0.302 226 G HA3 0.453 4.412 3.960 -0.000 0.000 0.302 226 G C -1.455 173.413 174.900 -0.054 0.000 1.370 226 G CA 0.155 45.239 45.100 -0.027 0.000 0.918 226 G HN 0.822 nan 8.290 nan 0.000 0.610 227 M N 0.002 119.555 119.600 -0.078 0.000 3.053 227 M HA 0.932 5.412 4.480 -0.000 0.000 0.281 227 M C -1.429 174.752 176.300 -0.199 0.000 1.304 227 M CA -0.314 54.893 55.300 -0.156 0.000 0.767 227 M CB 1.501 33.981 32.600 -0.201 0.000 1.730 227 M HN 2.347 nan 8.290 nan 0.000 0.437 228 A N 1.202 123.819 122.820 -0.339 0.000 2.547 228 A HA 0.737 5.057 4.320 -0.000 0.000 0.297 228 A C -2.184 175.084 177.584 -0.527 0.000 1.056 228 A CA -0.504 51.354 52.037 -0.298 0.000 0.688 228 A CB 1.093 20.026 19.000 -0.113 0.000 1.282 228 A HN 0.662 nan 8.150 nan 0.000 0.400 229 F N 1.532 121.518 119.950 0.060 0.000 2.480 229 F HA 0.637 5.164 4.527 -0.000 0.000 0.329 229 F C 0.867 176.720 175.800 0.088 0.000 1.091 229 F CA -0.525 57.509 58.000 0.056 0.000 0.972 229 F CB 1.966 40.990 39.000 0.040 0.000 1.150 229 F HN 0.446 nan 8.300 nan 0.000 0.467 230 R N 2.759 123.419 120.500 0.267 0.000 2.295 230 R HA 0.694 5.033 4.340 -0.000 0.000 0.324 230 R C -1.207 175.194 176.300 0.169 0.000 0.968 230 R CA -0.731 55.491 56.100 0.203 0.000 0.837 230 R CB 1.751 32.145 30.300 0.158 0.000 1.133 230 R HN 0.550 nan 8.270 nan 0.000 0.450 231 V N 0.631 120.625 119.914 0.133 0.000 3.001 231 V HA 0.402 4.522 4.120 -0.000 0.000 0.314 231 V C -2.097 174.034 176.094 0.061 0.000 1.099 231 V CA -2.533 59.819 62.300 0.088 0.000 0.989 231 V CB 2.041 33.911 31.823 0.078 0.000 1.040 231 V HN 0.354 nan 8.190 nan 0.000 0.434 232 P HA -0.190 nan 4.420 nan 0.000 0.219 232 P C 0.657 177.970 177.300 0.022 0.000 1.159 232 P CA 2.134 65.251 63.100 0.028 0.000 0.944 232 P CB -0.333 31.379 31.700 0.019 0.000 0.792 233 T N 0.806 115.370 114.554 0.018 0.000 2.414 233 T HA -0.130 4.220 4.350 -0.000 0.000 0.189 233 T C -1.682 173.015 174.700 -0.006 0.000 1.023 233 T CA 0.291 62.393 62.100 0.003 0.000 1.182 233 T CB -0.432 68.446 68.868 0.017 0.000 0.980 233 T HN 0.173 nan 8.240 nan 0.000 0.432 234 P HA 0.017 nan 4.420 nan 0.000 0.219 234 P C 0.891 178.163 177.300 -0.046 0.000 1.150 234 P CA 1.021 64.101 63.100 -0.033 0.000 0.814 234 P CB 0.304 31.973 31.700 -0.052 0.000 0.787 235 D N -3.082 117.285 120.400 -0.055 0.000 2.475 235 D HA 0.078 4.718 4.640 -0.000 0.000 0.306 235 D C 0.572 176.855 176.300 -0.028 0.000 1.304 235 D CA 0.163 54.136 54.000 -0.044 0.000 0.862 235 D CB 0.331 41.085 40.800 -0.077 0.000 1.306 235 D HN -0.229 nan 8.370 nan 0.000 0.494 236 V N -0.326 119.566 119.914 -0.036 0.000 6.597 236 V HA 0.746 4.865 4.120 -0.000 0.000 0.271 236 V C -0.405 175.587 176.094 -0.169 0.000 1.646 236 V CA -0.166 62.128 62.300 -0.010 0.000 0.583 236 V CB 1.303 33.181 31.823 0.092 0.000 1.516 236 V HN 0.163 nan 8.190 nan 0.000 0.369 237 S N -1.010 114.600 115.700 -0.150 0.000 2.902 237 S HA 0.086 4.556 4.470 -0.000 0.000 0.291 237 S C -1.294 173.087 174.600 -0.366 0.000 0.641 237 S CA -0.487 57.456 58.200 -0.428 0.000 0.669 237 S CB 0.569 63.182 63.200 -0.980 0.000 0.881 237 S HN 0.594 nan 8.310 nan 0.000 0.599 238 V N 4.406 124.217 119.914 -0.172 0.000 2.357 238 V HA 0.732 4.852 4.120 -0.000 0.000 0.284 238 V C 0.087 176.101 176.094 -0.134 0.000 1.018 238 V CA -0.424 61.717 62.300 -0.264 0.000 0.841 238 V CB 1.527 32.956 31.823 -0.656 0.000 0.991 238 V HN 1.013 nan 8.190 nan 0.000 0.437 239 V N 4.202 124.113 119.914 -0.006 0.000 2.498 239 V HA 0.569 4.689 4.120 -0.000 0.000 0.279 239 V C -0.097 175.979 176.094 -0.029 0.000 1.048 239 V CA -0.172 62.180 62.300 0.087 0.000 0.967 239 V CB 1.532 33.475 31.823 0.199 0.000 0.988 239 V HN 0.857 nan 8.190 nan 0.000 0.473 240 D N 4.828 125.220 120.400 -0.014 0.000 2.460 240 D HA 0.411 5.051 4.640 -0.000 0.000 0.232 240 D C -1.091 175.197 176.300 -0.019 0.000 1.079 240 D CA -0.224 53.751 54.000 -0.041 0.000 0.864 240 D CB 1.687 42.469 40.800 -0.031 0.000 1.048 240 D HN 0.720 nan 8.370 nan 0.000 0.523 241 L N 2.908 124.121 121.223 -0.016 0.000 2.333 241 L HA 0.457 4.797 4.340 -0.000 0.000 0.280 241 L C -0.757 176.087 176.870 -0.045 0.000 1.004 241 L CA -0.175 54.658 54.840 -0.012 0.000 0.820 241 L CB 1.978 44.047 42.059 0.016 0.000 1.247 241 L HN 0.065 nan 8.230 nan 0.000 0.416 242 T N 4.751 119.256 114.554 -0.081 0.000 2.794 242 T HA 0.669 5.019 4.350 -0.000 0.000 0.280 242 T C -0.630 174.001 174.700 -0.115 0.000 0.987 242 T CA -0.504 61.488 62.100 -0.180 0.000 0.993 242 T CB 1.398 70.110 68.868 -0.259 0.000 0.939 242 T HN 0.526 nan 8.240 nan 0.000 0.449 243 V N 1.153 120.992 119.914 -0.124 0.000 2.789 243 V HA 0.674 4.794 4.120 -0.000 0.000 0.311 243 V C -0.252 175.939 176.094 0.163 0.000 1.073 243 V CA -1.477 60.841 62.300 0.030 0.000 0.921 243 V CB 1.856 33.706 31.823 0.045 0.000 1.009 243 V HN 0.881 nan 8.190 nan 0.000 0.426 244 R N 2.798 123.452 120.500 0.258 0.000 2.234 244 R HA 0.568 4.908 4.340 -0.000 0.000 0.324 244 R C -0.196 176.213 176.300 0.182 0.000 1.054 244 R CA -0.446 55.837 56.100 0.304 0.000 0.912 244 R CB 1.130 31.558 30.300 0.215 0.000 1.030 244 R HN 0.970 nan 8.270 nan 0.000 0.455 245 L N 3.369 124.687 121.223 0.158 0.000 2.286 245 L HA 0.239 4.579 4.340 -0.000 0.000 0.203 245 L C 1.482 178.437 176.870 0.141 0.000 1.068 245 L CA 1.001 55.923 54.840 0.137 0.000 0.811 245 L CB 0.029 42.148 42.059 0.100 0.000 0.989 245 L HN 1.102 nan 8.230 nan 0.000 0.467 246 G N -0.111 108.760 108.800 0.119 0.000 3.178 246 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.200 246 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.200 246 G C 0.205 175.168 174.900 0.104 0.000 1.831 246 G CA -0.452 44.710 45.100 0.104 0.000 1.470 246 G HN 0.120 nan 8.290 nan 0.000 0.591 247 K N 2.541 123.033 120.400 0.154 0.000 2.250 247 K HA 0.448 4.768 4.320 -0.000 0.000 0.280 247 K C -0.103 176.615 176.600 0.196 0.000 1.098 247 K CA -0.186 56.202 56.287 0.167 0.000 0.916 247 K CB 0.841 33.443 32.500 0.169 0.000 1.209 247 K HN 0.488 nan 8.250 nan 0.000 0.461 248 E N 1.758 122.028 120.200 0.117 0.000 2.708 248 E HA -0.135 4.215 4.350 -0.000 0.000 0.260 248 E C 0.099 176.756 176.600 0.095 0.000 0.937 248 E CA 0.212 56.662 56.400 0.084 0.000 0.953 248 E CB 0.135 29.872 29.700 0.061 0.000 0.915 248 E HN 0.642 nan 8.360 nan 0.000 0.487 249 C N 0.491 119.797 119.300 0.010 0.000 3.308 249 C HA 0.791 5.251 4.460 -0.000 0.000 0.360 249 C C -0.388 174.564 174.990 -0.064 0.000 1.695 249 C CA -0.942 58.051 59.018 -0.041 0.000 1.366 249 C CB 1.031 28.555 27.740 -0.359 0.000 2.121 249 C HN 0.676 nan 8.230 nan 0.000 0.442 250 S N -0.945 114.706 115.700 -0.082 0.000 2.552 250 S HA 0.407 4.877 4.470 -0.000 0.000 0.314 250 S C 0.172 174.719 174.600 -0.088 0.000 1.099 250 S CA -0.273 57.909 58.200 -0.030 0.000 1.070 250 S CB 0.681 63.890 63.200 0.015 0.000 0.998 250 S HN 1.356 nan 8.310 nan 0.000 0.474 251 Y N 3.020 123.286 120.300 -0.057 0.000 2.226 251 Y HA -0.474 4.076 4.550 -0.000 0.000 0.259 251 Y C 1.944 177.847 175.900 0.005 0.000 1.310 251 Y CA 2.763 60.844 58.100 -0.032 0.000 1.067 251 Y CB -0.435 38.032 38.460 0.012 0.000 0.876 251 Y HN 0.913 nan 8.280 nan 0.000 0.519 252 D N 0.214 120.529 120.400 -0.141 0.000 2.321 252 D HA -0.320 4.319 4.640 -0.000 0.000 0.194 252 D C 1.856 178.021 176.300 -0.225 0.000 1.013 252 D CA 2.241 56.156 54.000 -0.141 0.000 0.863 252 D CB -0.714 40.083 40.800 -0.005 0.000 1.011 252 D HN 0.616 nan 8.370 nan 0.000 0.457 253 D N -0.109 120.201 120.400 -0.149 0.000 2.191 253 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 253 D C 2.247 178.446 176.300 -0.168 0.000 1.003 253 D CA 0.869 54.829 54.000 -0.066 0.000 0.867 253 D CB -0.130 40.737 40.800 0.112 0.000 0.926 253 D HN 0.325 nan 8.370 nan 0.000 0.450 254 I N 1.546 121.847 120.570 -0.449 0.000 2.185 254 I HA -0.292 3.878 4.170 -0.000 0.000 0.246 254 I C 2.266 178.152 176.117 -0.384 0.000 1.088 254 I CA 1.272 62.277 61.300 -0.490 0.000 1.347 254 I CB -0.993 36.657 38.000 -0.582 0.000 1.041 254 I HN 0.092 nan 8.210 nan 0.000 0.415 255 K N 1.342 121.553 120.400 -0.314 0.000 1.975 255 K HA -0.177 4.143 4.320 -0.000 0.000 0.224 255 K C 2.219 178.756 176.600 -0.106 0.000 1.038 255 K CA 1.607 57.914 56.287 0.032 0.000 1.009 255 K CB -0.826 31.750 32.500 0.126 0.000 0.750 255 K HN 0.274 nan 8.250 nan 0.000 0.445 256 A N 1.777 124.528 122.820 -0.115 0.000 1.916 256 A HA -0.352 3.968 4.320 -0.000 0.000 0.224 256 A C 2.477 179.966 177.584 -0.160 0.000 1.366 256 A CA 3.553 55.510 52.037 -0.132 0.000 0.692 256 A CB -1.381 17.584 19.000 -0.058 0.000 0.841 256 A HN 0.567 nan 8.150 nan 0.000 0.480 257 A N -1.716 121.041 122.820 -0.105 0.000 1.881 257 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 257 A C 2.288 179.780 177.584 -0.153 0.000 1.215 257 A CA 2.736 54.721 52.037 -0.087 0.000 0.648 257 A CB -0.554 18.454 19.000 0.014 0.000 0.832 257 A HN 0.605 nan 8.150 nan 0.000 0.455 258 M N -1.502 117.951 119.600 -0.245 0.000 2.349 258 M HA -0.006 4.474 4.480 -0.000 0.000 0.266 258 M C 2.008 178.186 176.300 -0.202 0.000 1.076 258 M CA 1.458 56.627 55.300 -0.218 0.000 1.126 258 M CB -0.044 32.364 32.600 -0.320 0.000 1.392 258 M HN 0.487 nan 8.290 nan 0.000 0.440 259 K N -0.673 119.452 120.400 -0.459 0.000 1.973 259 K HA -0.104 4.215 4.320 -0.000 0.000 0.210 259 K C 1.570 178.032 176.600 -0.230 0.000 1.045 259 K CA 1.864 57.805 56.287 -0.576 0.000 0.937 259 K CB -0.209 31.877 32.500 -0.689 0.000 0.721 259 K HN 0.203 nan 8.250 nan 0.000 0.438 260 T N 0.602 115.041 114.554 -0.192 0.000 2.848 260 T HA -0.212 4.138 4.350 -0.000 0.000 0.269 260 T C 1.561 176.217 174.700 -0.073 0.000 1.081 260 T CA 1.407 63.443 62.100 -0.108 0.000 1.125 260 T CB -0.189 68.628 68.868 -0.085 0.000 0.848 260 T HN 0.405 nan 8.240 nan 0.000 0.503 261 A N 1.260 124.038 122.820 -0.071 0.000 1.944 261 A HA 0.189 4.509 4.320 -0.000 0.000 0.207 261 A C 2.468 180.057 177.584 0.008 0.000 1.265 261 A CA 1.071 53.093 52.037 -0.026 0.000 0.712 261 A CB -0.814 18.169 19.000 -0.028 0.000 0.915 261 A HN 0.507 nan 8.150 nan 0.000 0.470 262 S N 1.609 117.321 115.700 0.021 0.000 2.406 262 S HA -0.351 4.119 4.470 -0.000 0.000 0.242 262 S C 1.688 176.309 174.600 0.035 0.000 1.079 262 S CA 2.129 60.368 58.200 0.065 0.000 1.133 262 S CB -0.709 62.566 63.200 0.125 0.000 1.005 262 S HN 0.680 nan 8.310 nan 0.000 0.443 263 E N 1.720 121.925 120.200 0.009 0.000 2.045 263 E HA 0.149 4.499 4.350 -0.000 0.000 0.190 263 E C 2.437 179.040 176.600 0.006 0.000 0.968 263 E CA 0.855 57.259 56.400 0.006 0.000 0.813 263 E CB -1.632 28.069 29.700 0.000 0.000 0.780 263 E HN 0.544 nan 8.360 nan 0.000 0.455 264 G N 2.838 111.636 108.800 -0.003 0.000 2.863 264 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 264 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 264 G C -0.669 174.241 174.900 0.017 0.000 1.315 264 G CA 2.120 47.220 45.100 -0.001 0.000 0.796 264 G HN 0.418 nan 8.290 nan 0.000 0.669 265 P HA 0.261 nan 4.420 nan 0.000 0.286 265 P C 1.325 178.682 177.300 0.095 0.000 1.161 265 P CA -0.190 62.940 63.100 0.050 0.000 0.973 265 P CB 0.556 32.272 31.700 0.027 0.000 1.323 266 L N 0.440 121.722 121.223 0.098 0.000 2.599 266 L HA 0.181 4.521 4.340 -0.000 0.000 0.230 266 L C 2.133 179.114 176.870 0.186 0.000 1.141 266 L CA 0.714 55.659 54.840 0.176 0.000 0.877 266 L CB -1.601 40.532 42.059 0.123 0.000 1.009 266 L HN -0.057 nan 8.230 nan 0.000 0.447 267 Q N -0.056 119.802 119.800 0.097 0.000 2.444 267 Q HA -0.357 3.982 4.340 -0.000 0.000 0.296 267 Q C 1.711 177.674 176.000 -0.061 0.000 1.005 267 Q CA 2.962 58.777 55.803 0.020 0.000 0.970 267 Q CB -1.174 27.561 28.738 -0.004 0.000 0.957 267 Q HN 0.496 nan 8.270 nan 0.000 0.593 268 G N -2.064 106.587 108.800 -0.248 0.000 2.679 268 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.212 268 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.212 268 G C 0.650 175.220 174.900 -0.550 0.000 1.137 268 G CA 0.759 45.565 45.100 -0.490 0.000 0.787 268 G HN 0.349 nan 8.290 nan 0.000 0.534 269 F N -0.531 119.418 119.950 -0.003 0.000 2.315 269 F HA 0.409 4.936 4.527 -0.000 0.000 0.284 269 F C 1.088 176.899 175.800 0.019 0.000 1.049 269 F CA -0.347 57.648 58.000 -0.007 0.000 1.323 269 F CB -0.125 38.860 39.000 -0.025 0.000 1.113 269 F HN -0.077 nan 8.300 nan 0.000 0.544 270 L N 0.167 121.497 121.223 0.179 0.000 2.325 270 L HA 0.567 4.907 4.340 -0.000 0.000 0.279 270 L C 0.863 177.817 176.870 0.141 0.000 1.054 270 L CA -0.184 54.745 54.840 0.149 0.000 0.804 270 L CB 1.628 43.772 42.059 0.142 0.000 1.200 270 L HN 0.302 nan 8.230 nan 0.000 0.436 271 G N 2.447 111.349 108.800 0.170 0.000 2.853 271 G HA2 0.003 3.962 3.960 -0.000 0.000 0.202 271 G HA3 0.003 3.962 3.960 -0.000 0.000 0.202 271 G C -0.365 174.722 174.900 0.312 0.000 1.118 271 G CA 0.113 45.326 45.100 0.189 0.000 0.831 271 G HN 0.693 nan 8.290 nan 0.000 0.613 272 Y N 0.256 120.682 120.300 0.210 0.000 2.594 272 Y HA -0.089 4.461 4.550 -0.000 0.000 0.026 272 Y C -0.336 175.695 175.900 0.218 0.000 1.795 272 Y CA 0.486 58.751 58.100 0.275 0.000 1.356 272 Y CB -0.854 37.743 38.460 0.228 0.000 2.007 272 Y HN 0.504 nan 8.280 nan 0.000 0.267 273 T N 4.206 118.387 114.554 -0.622 0.000 2.865 273 T HA 0.677 5.027 4.350 -0.000 0.000 0.294 273 T C -0.116 174.310 174.700 -0.457 0.000 1.119 273 T CA 0.255 62.138 62.100 -0.362 0.000 1.007 273 T CB 1.825 70.676 68.868 -0.029 0.000 1.225 273 T HN 0.927 nan 8.240 nan 0.000 0.515 274 E N 0.896 121.004 120.200 -0.153 0.000 2.534 274 E HA 0.049 4.399 4.350 -0.000 0.000 0.179 274 E C -0.542 176.062 176.600 0.007 0.000 0.916 274 E CA -0.070 56.296 56.400 -0.057 0.000 1.354 274 E CB -0.434 29.291 29.700 0.041 0.000 1.321 274 E HN 0.600 nan 8.360 nan 0.000 0.663 275 D N 3.345 123.749 120.400 0.007 0.000 2.881 275 D HA -0.024 4.615 4.640 -0.000 0.000 0.240 275 D C 0.784 177.088 176.300 0.007 0.000 1.249 275 D CA 0.448 54.458 54.000 0.017 0.000 0.839 275 D CB -0.005 40.810 40.800 0.025 0.000 1.042 275 D HN 0.243 nan 8.370 nan 0.000 0.475 276 D N -0.437 119.970 120.400 0.011 0.000 3.733 276 D HA -0.429 4.210 4.640 -0.000 0.000 0.172 276 D C 1.646 177.963 176.300 0.028 0.000 0.916 276 D CA 2.471 56.485 54.000 0.024 0.000 0.782 276 D CB -0.867 39.941 40.800 0.014 0.000 0.404 276 D HN 0.404 nan 8.370 nan 0.000 0.347 277 V N -2.015 117.913 119.914 0.023 0.000 0.681 277 V HA -0.472 3.648 4.120 -0.000 0.000 0.092 277 V C 2.133 178.225 176.094 -0.004 0.000 1.012 277 V CA 4.566 66.870 62.300 0.005 0.000 3.144 277 V CB -2.903 28.896 31.823 -0.039 0.000 0.324 277 V HN 2.168 nan 8.190 nan 0.000 0.289 278 V N -1.722 118.118 119.914 -0.122 0.000 3.164 278 V HA 0.094 4.214 4.120 -0.000 0.000 0.270 278 V C 0.014 175.911 176.094 -0.329 0.000 2.459 278 V CA 1.868 63.957 62.300 -0.352 0.000 2.241 278 V CB -1.657 29.961 31.823 -0.342 0.000 1.407 278 V HN 3.052 nan 8.190 nan 0.000 0.499 279 S N -1.276 114.036 115.700 -0.647 0.000 2.647 279 S HA 0.423 4.893 4.470 -0.000 0.000 0.276 279 S C -0.134 174.030 174.600 -0.727 0.000 1.184 279 S CA -0.213 57.655 58.200 -0.553 0.000 1.025 279 S CB 0.707 63.801 63.200 -0.176 0.000 1.238 279 S HN 2.273 nan 8.310 nan 0.000 0.472 280 S N 2.019 117.503 115.700 -0.362 0.000 3.400 280 S HA -0.054 4.415 4.470 -0.000 0.000 0.222 280 S C 0.544 174.919 174.600 -0.376 0.000 0.914 280 S CA 0.455 58.509 58.200 -0.243 0.000 1.190 280 S CB -1.253 61.888 63.200 -0.099 0.000 1.268 280 S HN 0.460 nan 8.310 nan 0.000 0.479 281 D N 2.009 121.955 120.400 -0.756 0.000 2.096 281 D HA -0.063 4.577 4.640 -0.000 0.000 0.214 281 D C 1.590 177.526 176.300 -0.607 0.000 0.974 281 D CA 0.771 54.308 54.000 -0.772 0.000 0.890 281 D CB -0.328 39.915 40.800 -0.927 0.000 1.016 281 D HN 0.429 nan 8.370 nan 0.000 0.447 282 F N 1.514 121.354 119.950 -0.184 0.000 2.026 282 F HA -0.273 4.254 4.527 -0.000 0.000 0.276 282 F C 1.232 177.058 175.800 0.045 0.000 1.016 282 F CA 0.309 58.270 58.000 -0.065 0.000 1.375 282 F CB -1.479 37.479 39.000 -0.070 0.000 1.030 282 F HN 0.109 nan 8.300 nan 0.000 0.484 283 I N 1.809 122.438 120.570 0.097 0.000 3.353 283 I HA -0.093 4.077 4.170 -0.000 0.000 0.323 283 I C 1.224 177.460 176.117 0.199 0.000 1.254 283 I CA 1.452 62.814 61.300 0.102 0.000 1.395 283 I CB -1.457 36.514 38.000 -0.050 0.000 1.387 283 I HN 0.485 nan 8.210 nan 0.000 0.504 284 G N 5.590 114.648 108.800 0.430 0.000 3.144 284 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.247 284 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.247 284 G C -0.259 174.916 174.900 0.460 0.000 0.899 284 G CA 0.066 45.547 45.100 0.634 0.000 0.822 284 G HN 1.027 nan 8.290 nan 0.000 0.362 285 D N 2.098 122.790 120.400 0.487 0.000 3.222 285 D HA -0.086 4.554 4.640 -0.000 0.000 0.198 285 D C 0.161 176.481 176.300 0.033 0.000 1.360 285 D CA -0.443 53.695 54.000 0.231 0.000 1.388 285 D CB -0.945 40.028 40.800 0.288 0.000 1.213 285 D HN 0.506 nan 8.370 nan 0.000 0.717 286 N N 2.242 120.790 118.700 -0.254 0.000 2.292 286 N HA -0.090 4.650 4.740 -0.000 0.000 0.284 286 N C 0.803 176.200 175.510 -0.188 0.000 1.387 286 N CA 0.882 53.662 53.050 -0.449 0.000 0.961 286 N CB 0.713 38.970 38.487 -0.382 0.000 1.356 286 N HN 0.391 nan 8.380 nan 0.000 0.491 287 R N 0.527 120.963 120.500 -0.107 0.000 5.264 287 R HA 0.182 4.522 4.340 -0.000 0.000 0.100 287 R C 0.515 176.828 176.300 0.021 0.000 1.065 287 R CA 0.378 56.453 56.100 -0.040 0.000 0.773 287 R CB 0.064 30.378 30.300 0.024 0.000 1.112 287 R HN 0.277 nan 8.270 nan 0.000 0.383 288 S N -2.026 113.721 115.700 0.078 0.000 5.633 288 S HA 0.060 4.530 4.470 -0.000 0.000 0.090 288 S C -1.684 172.983 174.600 0.112 0.000 1.112 288 S CA 0.436 58.703 58.200 0.110 0.000 1.357 288 S CB -0.501 62.798 63.200 0.166 0.000 1.491 288 S HN 0.664 nan 8.310 nan 0.000 0.443 289 S N 1.531 117.301 115.700 0.116 0.000 2.590 289 S HA 0.552 5.022 4.470 -0.000 0.000 0.286 289 S C -1.072 173.594 174.600 0.109 0.000 1.147 289 S CA -0.396 57.881 58.200 0.128 0.000 0.963 289 S CB 0.784 64.049 63.200 0.108 0.000 1.124 289 S HN 1.138 nan 8.310 nan 0.000 0.458 290 I N 3.579 124.183 120.570 0.057 0.000 2.412 290 I HA 0.751 4.921 4.170 -0.000 0.000 0.296 290 I C -1.102 175.109 176.117 0.158 0.000 0.987 290 I CA -1.071 60.271 61.300 0.070 0.000 1.180 290 I CB 1.192 39.162 38.000 -0.050 0.000 1.340 290 I HN 0.759 nan 8.210 nan 0.000 0.455 291 F N 7.232 127.223 119.950 0.069 0.000 2.410 291 F HA 0.273 4.799 4.527 -0.000 0.000 0.348 291 F C 0.313 176.078 175.800 -0.058 0.000 1.106 291 F CA -0.230 57.802 58.000 0.053 0.000 1.163 291 F CB 0.736 39.840 39.000 0.173 0.000 1.129 291 F HN 0.597 nan 8.300 nan 0.000 0.516 292 D N 6.619 126.648 120.400 -0.619 0.000 2.499 292 D HA 0.177 4.817 4.640 -0.000 0.000 0.225 292 D C -0.637 175.167 176.300 -0.826 0.000 1.124 292 D CA -0.399 53.309 54.000 -0.486 0.000 0.938 292 D CB 0.876 41.607 40.800 -0.114 0.000 1.014 292 D HN 0.690 nan 8.370 nan 0.000 0.517 293 A N 4.720 127.099 122.820 -0.735 0.000 2.639 293 A HA 0.156 4.475 4.320 -0.000 0.000 0.295 293 A C 1.193 178.704 177.584 -0.123 0.000 1.443 293 A CA 0.348 52.211 52.037 -0.290 0.000 1.117 293 A CB -0.431 18.659 19.000 0.150 0.000 1.098 293 A HN 0.791 nan 8.150 nan 0.000 0.552 294 K N -0.234 120.079 120.400 -0.145 0.000 3.349 294 K HA -0.011 4.309 4.320 -0.000 0.000 0.210 294 K C -0.158 176.374 176.600 -0.114 0.000 0.966 294 K CA 0.482 56.723 56.287 -0.077 0.000 0.974 294 K CB -1.488 31.001 32.500 -0.018 0.000 1.705 294 K HN 1.498 nan 8.250 nan 0.000 0.723 295 A N 1.321 124.053 122.820 -0.145 0.000 2.323 295 A HA 0.685 5.005 4.320 -0.000 0.000 0.305 295 A C 0.990 178.472 177.584 -0.170 0.000 1.275 295 A CA 0.326 52.298 52.037 -0.107 0.000 0.804 295 A CB 1.170 20.173 19.000 0.005 0.000 1.152 295 A HN 1.297 nan 8.150 nan 0.000 0.487 296 G N 1.654 110.360 108.800 -0.157 0.000 2.132 296 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.234 296 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.234 296 G C 0.126 174.905 174.900 -0.202 0.000 0.989 296 G CA 0.321 45.320 45.100 -0.168 0.000 0.676 296 G HN 1.926 nan 8.290 nan 0.000 0.522 297 I N -1.215 119.206 120.570 -0.249 0.000 2.664 297 I HA 0.915 5.085 4.170 -0.000 0.000 0.308 297 I C -0.365 175.504 176.117 -0.413 0.000 0.984 297 I CA -1.796 59.287 61.300 -0.362 0.000 1.213 297 I CB 1.694 39.440 38.000 -0.424 0.000 1.379 297 I HN 0.195 nan 8.210 nan 0.000 0.501 298 Q N 4.281 123.810 119.800 -0.451 0.000 2.594 298 Q HA 0.418 4.758 4.340 -0.000 0.000 0.278 298 Q C -2.429 173.436 176.000 -0.224 0.000 0.961 298 Q CA -0.554 55.072 55.803 -0.295 0.000 0.844 298 Q CB 2.541 31.171 28.738 -0.181 0.000 1.475 298 Q HN 0.846 nan 8.270 nan 0.000 0.389 299 L N 0.537 121.696 121.223 -0.107 0.000 2.327 299 L HA 0.796 5.136 4.340 -0.000 0.000 0.258 299 L C -1.232 175.664 176.870 0.043 0.000 1.024 299 L CA -0.238 54.612 54.840 0.017 0.000 0.825 299 L CB 2.250 44.388 42.059 0.131 0.000 1.386 299 L HN 0.629 nan 8.230 nan 0.000 0.417 300 S N 2.364 118.119 115.700 0.091 0.000 2.593 300 S HA 0.262 4.732 4.470 -0.000 0.000 0.178 300 S C 0.389 175.073 174.600 0.141 0.000 1.114 300 S CA -0.008 58.270 58.200 0.131 0.000 1.199 300 S CB 0.347 63.661 63.200 0.191 0.000 1.564 300 S HN 0.824 nan 8.310 nan 0.000 0.407 301 K N 0.803 121.262 120.400 0.098 0.000 6.035 301 K HA -0.313 4.007 4.320 -0.000 0.000 0.451 301 K C 0.958 177.602 176.600 0.072 0.000 0.399 301 K CA 2.480 58.812 56.287 0.075 0.000 1.899 301 K CB -1.504 31.034 32.500 0.063 0.000 0.814 301 K HN 0.649 nan 8.250 nan 0.000 0.694 302 T N -2.801 111.819 114.554 0.111 0.000 3.326 302 T HA 0.287 4.637 4.350 -0.000 0.000 0.302 302 T C -0.366 174.459 174.700 0.208 0.000 0.908 302 T CA -0.419 61.746 62.100 0.109 0.000 0.933 302 T CB -0.094 68.829 68.868 0.090 0.000 1.194 302 T HN 0.205 nan 8.240 nan 0.000 0.585 303 F N 2.061 122.020 119.950 0.015 0.000 2.325 303 F HA 0.716 5.243 4.527 -0.000 0.000 0.369 303 F C -0.496 175.318 175.800 0.024 0.000 1.095 303 F CA -0.934 57.077 58.000 0.019 0.000 1.082 303 F CB 1.161 40.171 39.000 0.016 0.000 1.289 303 F HN 0.062 nan 8.300 nan 0.000 0.462 304 V N 6.055 125.899 119.914 -0.116 0.000 3.113 304 V HA 0.604 4.724 4.120 -0.000 0.000 0.316 304 V C -1.372 174.604 176.094 -0.197 0.000 1.125 304 V CA -0.644 61.602 62.300 -0.091 0.000 1.026 304 V CB 2.360 34.200 31.823 0.028 0.000 1.080 304 V HN 0.690 nan 8.190 nan 0.000 0.444 305 K N 3.108 123.437 120.400 -0.117 0.000 2.535 305 K HA 0.696 5.016 4.320 -0.000 0.000 0.250 305 K C -1.721 174.874 176.600 -0.010 0.000 0.948 305 K CA -0.518 55.703 56.287 -0.109 0.000 0.796 305 K CB 2.129 34.532 32.500 -0.162 0.000 1.216 305 K HN 0.760 nan 8.250 nan 0.000 0.432 306 V N 0.456 120.404 119.914 0.056 0.000 2.815 306 V HA 0.704 4.824 4.120 -0.000 0.000 0.314 306 V C -1.072 175.028 176.094 0.009 0.000 1.064 306 V CA -0.858 61.538 62.300 0.160 0.000 0.952 306 V CB 1.720 33.817 31.823 0.457 0.000 1.020 306 V HN 0.521 nan 8.190 nan 0.000 0.439 307 V N 2.742 122.597 119.914 -0.097 0.000 2.459 307 V HA 0.766 4.886 4.120 -0.000 0.000 0.295 307 V C -0.069 175.883 176.094 -0.236 0.000 1.029 307 V CA 0.296 62.441 62.300 -0.259 0.000 0.874 307 V CB 1.980 33.545 31.823 -0.430 0.000 0.985 307 V HN 1.165 nan 8.190 nan 0.000 0.438 308 S N 5.837 121.421 115.700 -0.193 0.000 2.532 308 S HA 0.687 5.157 4.470 -0.000 0.000 0.299 308 S C -1.607 172.937 174.600 -0.094 0.000 1.105 308 S CA -0.456 57.705 58.200 -0.065 0.000 1.018 308 S CB 1.175 64.438 63.200 0.104 0.000 1.021 308 S HN 0.702 nan 8.310 nan 0.000 0.483 309 W N 2.798 124.027 121.300 -0.118 0.000 2.706 309 W HA 0.631 5.291 4.660 -0.000 0.000 0.346 309 W C -0.066 176.421 176.519 -0.053 0.000 1.071 309 W CA -0.773 56.465 57.345 -0.177 0.000 1.206 309 W CB 0.177 29.355 29.460 -0.470 0.000 1.413 309 W HN 0.661 nan 8.180 nan 0.000 0.542 310 Y N -0.221 120.170 120.300 0.151 0.000 2.793 310 Y HA 0.356 4.906 4.550 -0.000 0.000 0.166 310 Y C 1.035 177.039 175.900 0.173 0.000 0.919 310 Y CA -0.151 58.025 58.100 0.126 0.000 1.564 310 Y CB -0.524 38.018 38.460 0.137 0.000 1.125 310 Y HN 0.382 nan 8.280 nan 0.000 0.432 311 D N -1.558 119.074 120.400 0.386 0.000 4.435 311 D HA -0.138 4.502 4.640 -0.000 0.000 0.099 311 D C 0.651 177.171 176.300 0.367 0.000 0.397 311 D CA 0.639 54.847 54.000 0.347 0.000 0.575 311 D CB -1.510 39.557 40.800 0.445 0.000 1.641 311 D HN 0.563 nan 8.370 nan 0.000 0.017 312 N N 1.028 120.002 118.700 0.456 0.000 1.361 312 N HA -0.434 4.306 4.740 -0.000 0.000 0.107 312 N C 1.244 176.938 175.510 0.307 0.000 0.259 312 N CA 2.581 55.884 53.050 0.421 0.000 0.996 312 N CB -1.151 37.523 38.487 0.312 0.000 0.596 312 N HN 0.507 nan 8.380 nan 0.000 1.370 313 E N 0.446 120.816 120.200 0.282 0.000 2.038 313 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 313 E C 1.178 177.996 176.600 0.364 0.000 1.000 313 E CA 1.795 58.370 56.400 0.291 0.000 0.803 313 E CB -0.286 29.606 29.700 0.321 0.000 0.750 313 E HN 0.747 nan 8.360 nan 0.000 0.448 314 F N -1.023 119.006 119.950 0.132 0.000 2.790 314 F HA 0.583 5.110 4.527 -0.000 0.000 0.371 314 F C 0.636 176.491 175.800 0.092 0.000 1.293 314 F CA -0.711 57.317 58.000 0.046 0.000 1.205 314 F CB -0.073 38.820 39.000 -0.178 0.000 1.047 314 F HN -0.106 nan 8.300 nan 0.000 0.510 315 G N 0.708 109.638 108.800 0.216 0.000 2.439 315 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.212 315 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.212 315 G C 1.331 176.270 174.900 0.066 0.000 1.199 315 G CA 0.787 45.913 45.100 0.044 0.000 0.807 315 G HN 0.444 nan 8.290 nan 0.000 0.537 316 Y N 2.572 122.908 120.300 0.060 0.000 2.029 316 Y HA -0.352 4.198 4.550 -0.000 0.000 0.269 316 Y C 3.200 179.121 175.900 0.035 0.000 1.201 316 Y CA 2.601 60.733 58.100 0.053 0.000 1.115 316 Y CB -0.374 38.135 38.460 0.082 0.000 0.945 316 Y HN 0.269 nan 8.280 nan 0.000 0.497 317 S N -0.279 115.624 115.700 0.339 0.000 2.389 317 S HA -0.383 4.087 4.470 -0.000 0.000 0.231 317 S C 1.798 176.406 174.600 0.013 0.000 1.052 317 S CA 1.683 60.005 58.200 0.204 0.000 1.053 317 S CB -0.573 62.774 63.200 0.245 0.000 0.886 317 S HN 0.493 nan 8.310 nan 0.000 0.456 318 Q N 1.130 120.876 119.800 -0.090 0.000 2.123 318 Q HA 0.049 4.389 4.340 -0.000 0.000 0.199 318 Q C 2.214 178.154 176.000 -0.098 0.000 0.966 318 Q CA 1.166 56.890 55.803 -0.132 0.000 0.845 318 Q CB -0.167 28.449 28.738 -0.203 0.000 0.907 318 Q HN 0.396 nan 8.270 nan 0.000 0.439 319 R N -0.596 119.829 120.500 -0.125 0.000 2.082 319 R HA -0.060 4.280 4.340 -0.000 0.000 0.228 319 R C 2.309 178.488 176.300 -0.201 0.000 1.140 319 R CA 1.419 57.425 56.100 -0.156 0.000 0.920 319 R CB -1.342 28.782 30.300 -0.292 0.000 0.828 319 R HN 0.187 nan 8.270 nan 0.000 0.430 320 V N 2.516 122.258 119.914 -0.288 0.000 2.277 320 V HA -0.304 3.816 4.120 -0.000 0.000 0.255 320 V C 2.518 178.546 176.094 -0.110 0.000 1.074 320 V CA 1.971 64.166 62.300 -0.175 0.000 1.058 320 V CB -0.535 31.251 31.823 -0.061 0.000 0.656 320 V HN 0.256 nan 8.190 nan 0.000 0.449 321 I N -0.070 120.448 120.570 -0.087 0.000 2.286 321 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 321 I C 2.253 178.324 176.117 -0.077 0.000 1.115 321 I CA 1.713 62.967 61.300 -0.077 0.000 1.392 321 I CB -1.313 36.647 38.000 -0.067 0.000 1.065 321 I HN 0.452 nan 8.210 nan 0.000 0.418 322 D N 0.993 121.359 120.400 -0.057 0.000 2.077 322 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 322 D C 2.295 178.554 176.300 -0.068 0.000 0.986 322 D CA 0.712 54.703 54.000 -0.015 0.000 0.829 322 D CB -0.406 40.448 40.800 0.090 0.000 0.983 322 D HN 0.132 nan 8.370 nan 0.000 0.453 323 L N 2.086 123.234 121.223 -0.124 0.000 1.976 323 L HA -0.196 4.144 4.340 -0.000 0.000 0.223 323 L C 2.230 179.000 176.870 -0.166 0.000 1.081 323 L CA 1.542 56.271 54.840 -0.184 0.000 0.784 323 L CB -1.337 40.617 42.059 -0.175 0.000 0.896 323 L HN 0.085 nan 8.230 nan 0.000 0.438 324 L N -0.233 120.910 121.223 -0.133 0.000 2.103 324 L HA -0.271 4.069 4.340 -0.000 0.000 0.215 324 L C 2.621 179.373 176.870 -0.196 0.000 1.080 324 L CA 1.844 56.602 54.840 -0.137 0.000 0.764 324 L CB -0.804 41.188 42.059 -0.111 0.000 0.890 324 L HN 0.442 nan 8.230 nan 0.000 0.435 325 K N -1.479 118.831 120.400 -0.150 0.000 2.015 325 K HA -0.124 4.195 4.320 -0.000 0.000 0.215 325 K C 1.755 178.271 176.600 -0.141 0.000 1.027 325 K CA 0.690 56.890 56.287 -0.144 0.000 0.960 325 K CB -1.191 31.265 32.500 -0.074 0.000 0.798 325 K HN 0.313 nan 8.250 nan 0.000 0.447 326 H N 1.022 119.987 119.070 -0.175 0.000 2.200 326 H HA -0.290 4.265 4.556 -0.000 0.000 0.244 326 H C 2.027 177.230 175.328 -0.209 0.000 1.176 326 H CA 3.041 58.980 56.048 -0.182 0.000 1.304 326 H CB -0.170 29.440 29.762 -0.253 0.000 1.592 326 H HN 0.182 nan 8.280 nan 0.000 0.603 327 M N 0.126 119.565 119.600 -0.268 0.000 2.059 327 M HA -0.214 4.266 4.480 -0.000 0.000 0.259 327 M C 2.714 178.939 176.300 -0.126 0.000 1.072 327 M CA 2.109 57.249 55.300 -0.266 0.000 1.117 327 M CB -0.488 31.907 32.600 -0.342 0.000 1.320 327 M HN 0.245 nan 8.290 nan 0.000 0.408 328 Q N 0.672 120.343 119.800 -0.216 0.000 2.103 328 Q HA -0.273 4.067 4.340 -0.000 0.000 0.213 328 Q C 2.082 178.005 176.000 -0.128 0.000 1.008 328 Q CA 2.109 57.769 55.803 -0.239 0.000 0.879 328 Q CB -0.151 28.363 28.738 -0.374 0.000 0.946 328 Q HN 0.122 nan 8.270 nan 0.000 0.413 329 K N -0.229 120.075 120.400 -0.161 0.000 1.980 329 K HA -0.172 4.148 4.320 -0.000 0.000 0.223 329 K C 1.948 178.481 176.600 -0.112 0.000 1.052 329 K CA 1.760 57.961 56.287 -0.143 0.000 0.974 329 K CB -1.058 31.331 32.500 -0.186 0.000 0.734 329 K HN 0.195 nan 8.250 nan 0.000 0.447 330 V N 1.487 121.312 119.914 -0.148 0.000 2.220 330 V HA -0.335 3.785 4.120 -0.000 0.000 0.250 330 V C 2.078 178.177 176.094 0.008 0.000 1.053 330 V CA 2.624 64.889 62.300 -0.057 0.000 1.019 330 V CB -0.749 31.066 31.823 -0.014 0.000 0.646 330 V HN 0.452 nan 8.190 nan 0.000 0.455 331 D N -0.385 120.063 120.400 0.079 0.000 2.191 331 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 331 D C 1.163 177.503 176.300 0.066 0.000 1.003 331 D CA 1.464 55.532 54.000 0.114 0.000 0.867 331 D CB -0.070 40.875 40.800 0.241 0.000 0.926 331 D HN 0.365 nan 8.370 nan 0.000 0.450 332 S N -0.868 114.849 115.700 0.029 0.000 2.541 332 S HA 0.700 5.170 4.470 -0.000 0.000 0.283 332 S C -0.279 174.320 174.600 -0.002 0.000 1.196 332 S CA -0.696 57.514 58.200 0.017 0.000 1.062 332 S CB 1.668 64.868 63.200 0.000 0.000 1.009 332 S HN 0.263 nan 8.310 nan 0.000 0.502 333 A N 0.000 122.822 122.820 0.004 0.000 2.254 333 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 333 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 333 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 333 A HN 0.000 nan 8.150 nan 0.000 0.486