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 3k17_1_D DATA FIRST_RESID 7 DATA SEQUENCE NKLQVKIPGK LYVAGEYAVV ESGHTAILTA VNRYITLTLE DSERNELWIP DATA SEQUENCE HYENPVSWPI GGELKPDGEH WTFTAEAINI ATTFLKSEGI ELTPVKXVIE DATA SEQUENCE TELIDQSGAK YGLGSSAAAT VAVINALXTK FYPEISXLKK FKLAALSHLV DATA SEQUENCE VQGNGSCGDI ASCXYGGWIA YTTFDQEWVK HRLAYKSLEW FXKEPWPXLQ DATA SEQUENCE IETLEEPVPT FSVGWTGTPV STGKLVSQIH AFKQEDSKNY QHFLTRNNEI DATA SEQUENCE XKQIIQAFHT KDEELLYSSI KENRRILQEL GTKAGVNIET SLLKELADSA DATA SEQUENCE ENXGGAGKSS GSGGGDCGIA FSKTKELAEK LVNEWEKLGI KHLPFHTGRV DATA SEQUENCE QITEG 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.496 175.510 -0.024 0.000 1.280 7 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 7 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 8 K N 0.715 121.101 120.400 -0.025 0.000 2.213 8 K HA 0.588 4.908 4.320 0.000 0.000 0.254 8 K C -1.190 175.395 176.600 -0.024 0.000 1.062 8 K CA -0.913 55.360 56.287 -0.023 0.000 0.884 8 K CB 1.450 33.938 32.500 -0.020 0.000 1.437 8 K HN 0.173 nan 8.250 nan 0.000 0.464 9 L N 1.409 122.621 121.223 -0.018 0.000 2.356 9 L HA 0.361 4.701 4.340 0.000 0.000 0.277 9 L C -1.257 175.609 176.870 -0.008 0.000 0.996 9 L CA 0.019 54.849 54.840 -0.017 0.000 0.822 9 L CB 1.719 43.768 42.059 -0.017 0.000 1.256 9 L HN 0.612 nan 8.230 nan 0.000 0.413 10 Q N 4.060 123.850 119.800 -0.017 0.000 2.331 10 Q HA 0.704 5.044 4.340 0.000 0.000 0.267 10 Q C -1.949 174.038 176.000 -0.022 0.000 1.006 10 Q CA -0.758 55.034 55.803 -0.018 0.000 0.818 10 Q CB 2.020 30.738 28.738 -0.033 0.000 1.276 10 Q HN 0.621 nan 8.270 nan 0.000 0.450 11 V N 4.544 124.454 119.914 -0.007 0.000 2.444 11 V HA 0.416 4.537 4.120 0.000 0.000 0.294 11 V C -0.740 175.348 176.094 -0.010 0.000 1.022 11 V CA -0.744 61.552 62.300 -0.007 0.000 0.850 11 V CB 1.626 33.463 31.823 0.022 0.000 0.992 11 V HN 0.725 nan 8.190 nan 0.000 0.426 12 K N 5.603 125.972 120.400 -0.051 0.000 2.339 12 K HA 0.610 4.930 4.320 0.000 0.000 0.264 12 K C -1.198 175.434 176.600 0.053 0.000 0.986 12 K CA -0.661 55.587 56.287 -0.066 0.000 0.866 12 K CB 1.819 34.125 32.500 -0.323 0.000 1.103 12 K HN 0.403 nan 8.250 nan 0.000 0.441 13 I N 5.616 126.295 120.570 0.182 0.000 2.339 13 I HA 0.268 4.438 4.170 0.000 0.000 0.290 13 I C -2.101 174.192 176.117 0.293 0.000 0.994 13 I CA -3.199 58.221 61.300 0.200 0.000 1.191 13 I CB 1.001 39.057 38.000 0.094 0.000 1.343 13 I HN 0.368 nan 8.210 nan 0.000 0.458 14 P HA 0.142 nan 4.420 nan 0.000 0.275 14 P C 0.228 177.437 177.300 -0.152 0.000 1.228 14 P CA -0.007 63.005 63.100 -0.147 0.000 0.786 14 P CB 1.161 32.804 31.700 -0.095 0.000 0.927 15 G N 2.643 111.300 108.800 -0.237 0.000 2.653 15 G HA2 0.441 4.401 3.960 0.000 0.000 0.265 15 G HA3 0.441 4.401 3.960 0.000 0.000 0.265 15 G C -0.392 174.413 174.900 -0.159 0.000 1.237 15 G CA -0.443 44.562 45.100 -0.158 0.000 0.946 15 G HN 0.662 nan 8.290 nan 0.000 0.522 16 K N -1.747 118.565 120.400 -0.148 0.000 2.482 16 K HA 0.782 5.102 4.320 0.000 0.000 0.257 16 K C -1.275 175.225 176.600 -0.165 0.000 0.969 16 K CA -0.897 55.277 56.287 -0.188 0.000 0.842 16 K CB 2.148 34.500 32.500 -0.247 0.000 1.359 16 K HN 0.316 nan 8.250 nan 0.000 0.441 17 L N 2.170 123.269 121.223 -0.206 0.000 2.470 17 L HA 0.404 4.744 4.340 0.000 0.000 0.268 17 L C -1.320 175.448 176.870 -0.169 0.000 0.964 17 L CA -1.043 53.725 54.840 -0.120 0.000 0.839 17 L CB 1.680 43.717 42.059 -0.038 0.000 1.276 17 L HN 0.646 nan 8.230 nan 0.000 0.403 18 Y N 2.325 122.605 120.300 -0.034 0.000 2.465 18 Y HA 0.074 4.624 4.550 0.000 0.000 0.331 18 Y C 0.984 176.907 175.900 0.038 0.000 1.102 18 Y CA 0.263 58.356 58.100 -0.012 0.000 1.358 18 Y CB 1.251 39.710 38.460 -0.002 0.000 1.213 18 Y HN 0.308 nan 8.280 nan 0.000 0.525 19 V N 2.380 122.407 119.914 0.189 0.000 2.795 19 V HA 0.337 4.458 4.120 0.000 0.000 0.243 19 V C 0.576 176.840 176.094 0.284 0.000 1.069 19 V CA 0.963 63.406 62.300 0.238 0.000 1.089 19 V CB -0.084 31.887 31.823 0.248 0.000 0.756 19 V HN 0.780 nan 8.190 nan 0.000 0.471 20 A N -1.799 121.179 122.820 0.262 0.000 2.605 20 A HA 0.604 4.924 4.320 0.000 0.000 0.294 20 A C 0.559 178.263 177.584 0.201 0.000 1.062 20 A CA 0.303 52.475 52.037 0.224 0.000 0.682 20 A CB 0.944 20.070 19.000 0.210 0.000 1.278 20 A HN 1.163 nan 8.150 nan 0.000 0.410 21 G N 0.135 109.027 108.800 0.153 0.000 2.175 21 G HA2 -0.143 3.817 3.960 0.000 0.000 0.244 21 G HA3 -0.143 3.817 3.960 0.000 0.000 0.244 21 G C -0.019 174.939 174.900 0.097 0.000 0.982 21 G CA 0.510 45.678 45.100 0.114 0.000 0.641 21 G HN 1.052 nan 8.290 nan 0.000 0.527 22 E N -1.038 119.197 120.200 0.059 0.000 2.459 22 E HA 0.388 4.738 4.350 0.000 0.000 0.264 22 E C 1.054 177.748 176.600 0.158 0.000 1.055 22 E CA 0.652 56.966 56.400 -0.145 0.000 0.957 22 E CB 0.101 29.697 29.700 -0.173 0.000 0.952 22 E HN 0.524 nan 8.360 nan 0.000 0.448 23 Y N -0.430 119.871 120.300 0.001 0.000 2.740 23 Y HA -0.433 4.117 4.550 0.000 0.000 0.482 23 Y C 1.895 177.942 175.900 0.244 0.000 1.156 23 Y CA 1.699 59.887 58.100 0.147 0.000 2.839 23 Y CB -1.919 36.645 38.460 0.173 0.000 0.979 23 Y HN 0.589 nan 8.280 nan 0.000 0.561 24 A N 0.084 123.182 122.820 0.465 0.000 1.978 24 A HA -0.078 4.242 4.320 0.000 0.000 0.220 24 A C 2.141 179.744 177.584 0.032 0.000 1.170 24 A CA 2.184 54.301 52.037 0.133 0.000 0.636 24 A CB -0.984 17.916 19.000 -0.166 0.000 0.810 24 A HN 0.687 nan 8.150 nan 0.000 0.448 25 V N 0.926 120.892 119.914 0.087 0.000 2.867 25 V HA -0.179 3.941 4.120 0.000 0.000 0.260 25 V C 2.444 178.590 176.094 0.086 0.000 1.099 25 V CA 1.951 64.319 62.300 0.113 0.000 1.122 25 V CB -0.461 31.455 31.823 0.156 0.000 0.708 25 V HN 0.630 nan 8.190 nan 0.000 0.490 26 V N -1.537 118.415 119.914 0.063 0.000 2.759 26 V HA 0.018 4.138 4.120 0.000 0.000 0.256 26 V C 1.054 177.165 176.094 0.028 0.000 1.080 26 V CA 0.771 63.107 62.300 0.061 0.000 1.101 26 V CB -0.741 31.144 31.823 0.103 0.000 0.698 26 V HN 0.504 nan 8.190 nan 0.000 0.477 27 E N 1.999 122.177 120.200 -0.037 0.000 2.338 27 E HA 0.344 4.695 4.350 0.000 0.000 0.272 27 E C 0.291 176.895 176.600 0.007 0.000 1.029 27 E CA 0.048 56.386 56.400 -0.104 0.000 0.872 27 E CB 1.309 30.715 29.700 -0.491 0.000 1.015 27 E HN 0.489 nan 8.360 nan 0.000 0.417 28 S N 0.948 116.670 115.700 0.036 0.000 2.558 28 S HA 0.224 4.694 4.470 0.000 0.000 0.291 28 S C 1.294 175.985 174.600 0.152 0.000 1.306 28 S CA 0.718 58.944 58.200 0.044 0.000 1.056 28 S CB 0.349 63.571 63.200 0.036 0.000 0.836 28 S HN 0.776 nan 8.310 nan 0.000 0.504 29 G N 1.671 110.502 108.800 0.053 0.000 2.155 29 G HA2 -0.238 3.722 3.960 0.000 0.000 0.257 29 G HA3 -0.238 3.722 3.960 0.000 0.000 0.257 29 G C -0.233 174.632 174.900 -0.058 0.000 0.983 29 G CA 0.421 45.520 45.100 -0.002 0.000 0.676 29 G HN 0.791 nan 8.290 nan 0.000 0.528 30 H N 0.244 119.264 119.070 -0.083 0.000 2.463 30 H HA 0.637 5.194 4.556 0.000 0.000 0.332 30 H C 0.458 175.736 175.328 -0.085 0.000 1.127 30 H CA 0.413 56.415 56.048 -0.076 0.000 1.238 30 H CB 1.357 31.088 29.762 -0.052 0.000 1.478 30 H HN 0.133 nan 8.280 nan 0.000 0.499 31 T N 1.862 116.402 114.554 -0.023 0.000 2.867 31 T HA 0.740 5.090 4.350 0.000 0.000 0.282 31 T C -0.206 174.522 174.700 0.048 0.000 1.000 31 T CA -0.627 61.455 62.100 -0.030 0.000 1.042 31 T CB 1.202 70.019 68.868 -0.086 0.000 0.973 31 T HN 0.705 nan 8.240 nan 0.000 0.465 32 A N 2.513 125.397 122.820 0.106 0.000 2.527 32 A HA 0.831 5.151 4.320 0.000 0.000 0.293 32 A C -1.322 176.333 177.584 0.118 0.000 1.117 32 A CA -0.781 51.360 52.037 0.174 0.000 0.723 32 A CB 1.177 20.387 19.000 0.350 0.000 1.313 32 A HN 0.665 nan 8.150 nan 0.000 0.411 33 I N 1.117 121.756 120.570 0.114 0.000 2.404 33 I HA 0.574 4.744 4.170 0.000 0.000 0.293 33 I C -0.886 175.239 176.117 0.013 0.000 0.992 33 I CA -0.315 60.998 61.300 0.022 0.000 1.149 33 I CB 0.910 38.931 38.000 0.036 0.000 1.315 33 I HN 0.500 nan 8.210 nan 0.000 0.446 34 L N 4.172 125.328 121.223 -0.111 0.000 2.376 34 L HA 0.667 5.007 4.340 0.000 0.000 0.258 34 L C -0.001 176.644 176.870 -0.375 0.000 1.013 34 L CA -0.356 54.327 54.840 -0.263 0.000 0.822 34 L CB 2.265 44.084 42.059 -0.401 0.000 1.388 34 L HN 0.549 nan 8.230 nan 0.000 0.413 35 T N 0.371 114.584 114.554 -0.568 0.000 2.893 35 T HA 0.845 5.195 4.350 0.000 0.000 0.293 35 T C -0.823 173.589 174.700 -0.480 0.000 1.027 35 T CA -0.313 61.258 62.100 -0.883 0.000 0.988 35 T CB 1.396 69.136 68.868 -1.879 0.000 1.043 35 T HN 0.778 nan 8.240 nan 0.000 0.461 36 A N 2.825 125.439 122.820 -0.343 0.000 2.304 36 A HA 0.779 5.100 4.320 0.000 0.000 0.271 36 A C 0.330 177.852 177.584 -0.104 0.000 1.091 36 A CA -0.380 51.546 52.037 -0.185 0.000 0.812 36 A CB 0.336 19.271 19.000 -0.107 0.000 1.056 36 A HN 1.365 nan 8.150 nan 0.000 0.489 37 V N -0.204 119.633 119.914 -0.128 0.000 3.019 37 V HA 0.484 4.604 4.120 0.000 0.000 0.317 37 V C 0.508 176.391 176.094 -0.351 0.000 1.094 37 V CA -0.629 61.615 62.300 -0.094 0.000 1.000 37 V CB 1.910 33.717 31.823 -0.027 0.000 1.060 37 V HN 0.922 nan 8.190 nan 0.000 0.443 38 N N 1.309 119.828 118.700 -0.302 0.000 2.523 38 N HA 0.028 4.768 4.740 0.000 0.000 0.208 38 N C 0.065 175.331 175.510 -0.407 0.000 1.313 38 N CA -0.043 52.825 53.050 -0.305 0.000 0.853 38 N CB -0.330 38.125 38.487 -0.053 0.000 1.090 38 N HN 0.759 nan 8.380 nan 0.000 0.463 39 R N 0.380 120.516 120.500 -0.607 0.000 2.480 39 R HA 0.389 4.729 4.340 0.000 0.000 0.306 39 R C -1.105 174.848 176.300 -0.577 0.000 0.958 39 R CA -0.579 55.285 56.100 -0.393 0.000 0.861 39 R CB 1.176 31.339 30.300 -0.229 0.000 1.171 39 R HN 0.096 nan 8.270 nan 0.000 0.445 40 Y N 1.461 121.750 120.300 -0.017 0.000 2.598 40 Y HA 0.487 5.037 4.550 0.000 0.000 0.340 40 Y C 0.275 176.172 175.900 -0.005 0.000 1.038 40 Y CA -1.247 56.845 58.100 -0.014 0.000 1.100 40 Y CB 1.527 39.978 38.460 -0.015 0.000 1.281 40 Y HN 0.232 nan 8.280 nan 0.000 0.488 41 I N 1.856 122.538 120.570 0.187 0.000 2.330 41 I HA 0.247 4.418 4.170 0.000 0.000 0.289 41 I C -0.585 175.601 176.117 0.114 0.000 1.001 41 I CA -0.364 61.001 61.300 0.109 0.000 1.193 41 I CB 1.207 39.252 38.000 0.074 0.000 1.345 41 I HN 0.641 nan 8.210 nan 0.000 0.461 42 T N 7.855 122.460 114.554 0.086 0.000 2.758 42 T HA 0.486 4.836 4.350 0.000 0.000 0.285 42 T C -0.205 174.530 174.700 0.058 0.000 0.981 42 T CA -0.384 61.749 62.100 0.055 0.000 0.965 42 T CB 1.473 70.360 68.868 0.031 0.000 0.927 42 T HN 0.381 nan 8.240 nan 0.000 0.448 43 L N 3.699 124.956 121.223 0.057 0.000 2.325 43 L HA 0.561 4.901 4.340 0.000 0.000 0.281 43 L C -0.575 176.330 176.870 0.057 0.000 1.004 43 L CA -0.400 54.486 54.840 0.077 0.000 0.823 43 L CB 1.289 43.407 42.059 0.097 0.000 1.236 43 L HN 0.566 nan 8.230 nan 0.000 0.415 44 T N 6.123 120.710 114.554 0.054 0.000 2.771 44 T HA 0.445 4.795 4.350 0.000 0.000 0.281 44 T C -0.548 174.185 174.700 0.055 0.000 0.982 44 T CA -0.258 61.862 62.100 0.032 0.000 0.978 44 T CB 1.410 70.280 68.868 0.002 0.000 0.930 44 T HN 0.503 nan 8.240 nan 0.000 0.447 45 L N 3.980 125.232 121.223 0.049 0.000 2.346 45 L HA 0.744 5.084 4.340 0.000 0.000 0.276 45 L C -0.607 176.283 176.870 0.033 0.000 1.006 45 L CA -0.488 54.392 54.840 0.067 0.000 0.817 45 L CB 1.309 43.417 42.059 0.082 0.000 1.272 45 L HN 0.815 nan 8.230 nan 0.000 0.421 46 E N 2.389 122.613 120.200 0.041 0.000 2.392 46 E HA 0.333 4.684 4.350 0.000 0.000 0.279 46 E C -1.744 174.871 176.600 0.025 0.000 0.964 46 E CA -1.033 55.377 56.400 0.016 0.000 0.777 46 E CB 1.500 31.203 29.700 0.005 0.000 1.249 46 E HN 0.395 nan 8.360 nan 0.000 0.449 47 D N 1.171 121.574 120.400 0.006 0.000 2.399 47 D HA 0.244 4.884 4.640 0.000 0.000 0.241 47 D C -0.255 176.054 176.300 0.016 0.000 1.133 47 D CA 0.643 54.650 54.000 0.012 0.000 0.890 47 D CB 1.318 42.116 40.800 -0.003 0.000 1.201 47 D HN 0.545 nan 8.370 nan 0.000 0.432 48 S N 0.458 116.167 115.700 0.015 0.000 2.656 48 S HA 0.269 4.740 4.470 0.000 0.000 0.273 48 S C 0.592 175.188 174.600 -0.007 0.000 1.168 48 S CA -0.803 57.403 58.200 0.009 0.000 0.817 48 S CB 1.977 65.189 63.200 0.021 0.000 1.146 48 S HN 0.255 nan 8.310 nan 0.000 0.475 49 E N 0.755 120.949 120.200 -0.009 0.000 2.152 49 E HA 0.017 4.368 4.350 0.000 0.000 0.192 49 E C 0.722 177.294 176.600 -0.048 0.000 0.983 49 E CA 0.948 57.336 56.400 -0.021 0.000 0.818 49 E CB -0.035 29.657 29.700 -0.012 0.000 0.758 49 E HN 0.693 nan 8.360 nan 0.000 0.467 50 R N -0.458 120.002 120.500 -0.065 0.000 2.764 50 R HA 0.374 4.714 4.340 0.000 0.000 0.270 50 R C -0.384 175.794 176.300 -0.202 0.000 1.014 50 R CA -0.840 55.179 56.100 -0.134 0.000 0.904 50 R CB 0.650 30.881 30.300 -0.116 0.000 1.236 50 R HN -0.307 nan 8.270 nan 0.000 0.466 51 N N 0.913 119.362 118.700 -0.418 0.000 2.479 51 N HA 0.086 4.827 4.740 0.000 0.000 0.257 51 N C -0.882 174.353 175.510 -0.458 0.000 1.232 51 N CA 0.328 52.949 53.050 -0.715 0.000 0.920 51 N CB 0.925 38.316 38.487 -1.827 0.000 1.105 51 N HN 0.607 nan 8.380 nan 0.000 0.444 52 E N 0.919 121.015 120.200 -0.175 0.000 2.388 52 E HA 0.304 4.654 4.350 0.000 0.000 0.289 52 E C -1.986 174.887 176.600 0.455 0.000 0.944 52 E CA -0.578 55.928 56.400 0.176 0.000 0.792 52 E CB 1.199 31.040 29.700 0.235 0.000 1.239 52 E HN 0.273 nan 8.360 nan 0.000 0.412 53 L N 4.735 126.236 121.223 0.464 0.000 2.381 53 L HA 0.670 5.011 4.340 0.000 0.000 0.274 53 L C -2.071 175.084 176.870 0.475 0.000 0.988 53 L CA -0.236 54.913 54.840 0.514 0.000 0.824 53 L CB 1.031 43.352 42.059 0.436 0.000 1.263 53 L HN 0.505 nan 8.230 nan 0.000 0.410 54 W N 6.815 128.336 121.300 0.368 0.000 2.600 54 W HA 0.711 5.371 4.660 0.000 0.000 0.325 54 W C -0.373 176.307 176.519 0.268 0.000 1.034 54 W CA -0.563 56.986 57.345 0.341 0.000 1.226 54 W CB 1.519 31.111 29.460 0.219 0.000 1.379 54 W HN 0.477 nan 8.180 nan 0.000 0.466 55 I N 0.935 121.736 120.570 0.385 0.000 2.689 55 I HA 0.573 4.743 4.170 0.000 0.000 0.299 55 I C -2.029 174.159 176.117 0.119 0.000 1.059 55 I CA -3.034 58.372 61.300 0.176 0.000 1.055 55 I CB 2.553 40.544 38.000 -0.015 0.000 1.243 55 I HN 0.102 nan 8.210 nan 0.000 0.425 56 P HA -0.173 nan 4.420 nan 0.000 0.227 56 P C 0.771 178.030 177.300 -0.068 0.000 1.145 56 P CA 1.340 64.454 63.100 0.025 0.000 0.769 56 P CB -0.240 31.469 31.700 0.014 0.000 0.769 57 H N -2.472 116.436 119.070 -0.270 0.000 2.652 57 H HA 0.171 4.727 4.556 0.000 0.000 0.274 57 H C -0.486 174.393 175.328 -0.749 0.000 1.021 57 H CA 0.172 55.882 56.048 -0.563 0.000 1.187 57 H CB 0.437 29.706 29.762 -0.822 0.000 1.505 57 H HN 0.061 nan 8.280 nan 0.000 0.530 58 Y N 0.612 120.850 120.300 -0.103 0.000 2.373 58 Y HA 0.196 4.746 4.550 0.000 0.000 0.336 58 Y C 1.123 177.047 175.900 0.040 0.000 0.979 58 Y CA -0.876 57.205 58.100 -0.032 0.000 1.080 58 Y CB 1.752 40.213 38.460 0.000 0.000 1.190 58 Y HN -0.009 nan 8.280 nan 0.000 0.446 59 E N 1.397 121.710 120.200 0.187 0.000 2.110 59 E HA -0.144 4.206 4.350 0.000 0.000 0.193 59 E C -0.320 176.373 176.600 0.155 0.000 0.988 59 E CA 1.060 57.563 56.400 0.171 0.000 0.804 59 E CB 0.082 29.853 29.700 0.118 0.000 0.745 59 E HN 0.577 nan 8.360 nan 0.000 0.458 60 N N 0.645 119.386 118.700 0.069 0.000 2.430 60 N HA 0.215 4.955 4.740 0.000 0.000 0.298 60 N C -2.456 172.873 175.510 -0.301 0.000 1.130 60 N CA -1.491 51.451 53.050 -0.180 0.000 0.894 60 N CB 1.307 39.744 38.487 -0.084 0.000 1.209 60 N HN -0.099 nan 8.380 nan 0.000 0.503 61 P HA 0.336 nan 4.420 nan 0.000 0.284 61 P C -1.128 175.931 177.300 -0.403 0.000 1.292 61 P CA -0.509 62.171 63.100 -0.701 0.000 0.800 61 P CB 0.978 31.761 31.700 -1.528 0.000 1.188 62 V N -3.719 115.947 119.914 -0.414 0.000 2.823 62 V HA 0.804 4.924 4.120 0.000 0.000 0.312 62 V C -0.273 175.772 176.094 -0.083 0.000 1.072 62 V CA -0.727 61.315 62.300 -0.430 0.000 0.937 62 V CB 1.274 32.523 31.823 -0.958 0.000 1.013 62 V HN 0.697 nan 8.190 nan 0.000 0.430 63 S N 2.303 118.005 115.700 0.003 0.000 2.677 63 S HA 0.976 5.446 4.470 0.000 0.000 0.304 63 S C -1.447 173.332 174.600 0.299 0.000 1.108 63 S CA -0.298 57.980 58.200 0.129 0.000 0.944 63 S CB 1.868 65.037 63.200 -0.051 0.000 1.127 63 S HN 1.602 nan 8.310 nan 0.000 0.511 64 W N 1.083 122.323 121.300 -0.099 0.000 3.153 64 W HA 0.608 5.268 4.660 0.000 0.000 0.316 64 W C -3.147 173.339 176.519 -0.054 0.000 1.255 64 W CA -1.722 55.570 57.345 -0.088 0.000 1.192 64 W CB -0.256 29.146 29.460 -0.098 0.000 1.400 64 W HN 0.504 nan 8.180 nan 0.000 0.568 65 P HA 0.045 nan 4.420 nan 0.000 0.266 65 P C -0.018 177.191 177.300 -0.152 0.000 1.193 65 P CA 0.425 63.479 63.100 -0.076 0.000 0.770 65 P CB 1.132 32.839 31.700 0.013 0.000 0.836 66 I N 1.491 121.964 120.570 -0.162 0.000 2.587 66 I HA 0.074 4.245 4.170 0.000 0.000 0.284 66 I C 1.695 177.778 176.117 -0.057 0.000 1.134 66 I CA 1.099 62.311 61.300 -0.147 0.000 1.410 66 I CB -0.555 37.377 38.000 -0.114 0.000 1.392 66 I HN 0.757 nan 8.210 nan 0.000 0.545 67 G N 4.181 112.964 108.800 -0.030 0.000 2.168 67 G HA2 -0.202 3.758 3.960 0.000 0.000 0.263 67 G HA3 -0.202 3.758 3.960 0.000 0.000 0.263 67 G C 0.431 175.363 174.900 0.054 0.000 0.977 67 G CA 0.102 45.200 45.100 -0.002 0.000 0.659 67 G HN 0.980 nan 8.290 nan 0.000 0.533 68 G N -1.010 107.860 108.800 0.117 0.000 2.753 68 G HA2 0.630 4.590 3.960 0.000 0.000 0.285 68 G HA3 0.630 4.590 3.960 0.000 0.000 0.285 68 G C -0.318 174.721 174.900 0.232 0.000 1.344 68 G CA 0.141 45.330 45.100 0.148 0.000 1.050 68 G HN 0.540 nan 8.290 nan 0.000 0.532 69 E N -0.935 119.349 120.200 0.140 0.000 2.301 69 E HA 0.363 4.714 4.350 0.000 0.000 0.275 69 E C -1.174 175.410 176.600 -0.026 0.000 1.030 69 E CA -0.696 55.729 56.400 0.040 0.000 0.852 69 E CB 1.282 30.981 29.700 -0.002 0.000 1.060 69 E HN 0.225 nan 8.360 nan 0.000 0.401 70 L N 5.019 126.064 121.223 -0.297 0.000 2.276 70 L HA 0.324 4.664 4.340 0.000 0.000 0.286 70 L C -1.166 175.514 176.870 -0.317 0.000 1.024 70 L CA -0.212 54.320 54.840 -0.513 0.000 0.826 70 L CB 0.465 41.822 42.059 -1.170 0.000 1.211 70 L HN 0.543 nan 8.230 nan 0.000 0.422 71 K N 5.463 125.729 120.400 -0.224 0.000 2.992 71 K HA 0.495 4.815 4.320 0.000 0.000 0.178 71 K C -2.743 173.743 176.600 -0.189 0.000 1.122 71 K CA -1.149 55.032 56.287 -0.176 0.000 0.926 71 K CB 0.397 32.831 32.500 -0.111 0.000 1.121 71 K HN 0.390 nan 8.250 nan 0.000 0.610 72 P HA 0.154 nan 4.420 nan 0.000 0.274 72 P C -0.448 176.746 177.300 -0.177 0.000 1.246 72 P CA -0.193 62.695 63.100 -0.352 0.000 0.795 72 P CB 1.019 32.238 31.700 -0.802 0.000 1.006 73 D N -0.176 120.146 120.400 -0.129 0.000 2.347 73 D HA 0.027 4.667 4.640 0.000 0.000 0.213 73 D C 1.448 177.797 176.300 0.081 0.000 0.985 73 D CA 0.417 54.404 54.000 -0.022 0.000 0.879 73 D CB -0.161 40.629 40.800 -0.017 0.000 0.919 73 D HN 0.519 nan 8.370 nan 0.000 0.526 74 G N 0.766 109.675 108.800 0.182 0.000 2.443 74 G HA2 -0.109 3.851 3.960 0.000 0.000 0.286 74 G HA3 -0.109 3.851 3.960 0.000 0.000 0.286 74 G C 0.729 175.831 174.900 0.337 0.000 1.393 74 G CA 0.005 45.358 45.100 0.422 0.000 1.080 74 G HN 0.136 nan 8.290 nan 0.000 0.566 75 E N -2.792 117.628 120.200 0.368 0.000 2.505 75 E HA 0.023 4.373 4.350 0.000 0.000 0.212 75 E C 1.262 177.847 176.600 -0.026 0.000 0.825 75 E CA -0.059 56.417 56.400 0.126 0.000 1.333 75 E CB 0.478 30.214 29.700 0.059 0.000 1.319 75 E HN 0.534 nan 8.360 nan 0.000 0.658 76 H N -1.597 117.463 119.070 -0.017 0.000 2.526 76 H HA 0.160 4.716 4.556 0.000 0.000 0.274 76 H C 0.276 175.560 175.328 -0.073 0.000 0.999 76 H CA 0.293 56.245 56.048 -0.159 0.000 1.157 76 H CB -0.131 29.285 29.762 -0.576 0.000 1.407 76 H HN 0.207 nan 8.280 nan 0.000 0.568 77 W N -0.341 121.077 121.300 0.197 0.000 2.996 77 W HA 0.044 4.704 4.660 0.000 0.000 0.270 77 W C 1.774 178.295 176.519 0.004 0.000 1.280 77 W CA 0.327 57.724 57.345 0.086 0.000 1.549 77 W CB 0.129 29.567 29.460 -0.037 0.000 1.079 77 W HN -0.007 nan 8.180 nan 0.000 0.629 78 T N 1.324 115.969 114.554 0.151 0.000 2.570 78 T HA -0.308 4.042 4.350 0.000 0.000 0.266 78 T C 1.414 176.072 174.700 -0.069 0.000 1.071 78 T CA 1.877 63.951 62.100 -0.042 0.000 1.172 78 T CB -0.892 67.844 68.868 -0.220 0.000 0.864 78 T HN -0.057 nan 8.240 nan 0.000 0.421 79 F N 1.863 121.809 119.950 -0.006 0.000 2.091 79 F HA -0.166 4.361 4.527 0.000 0.000 0.299 79 F C 3.039 178.857 175.800 0.030 0.000 1.103 79 F CA 1.692 59.687 58.000 -0.008 0.000 1.228 79 F CB -1.272 37.723 39.000 -0.008 0.000 0.984 79 F HN 0.304 nan 8.300 nan 0.000 0.477 80 T N -2.432 112.277 114.554 0.259 0.000 2.904 80 T HA 0.002 4.353 4.350 0.000 0.000 0.267 80 T C 2.101 176.856 174.700 0.091 0.000 1.059 80 T CA 0.818 63.029 62.100 0.185 0.000 1.137 80 T CB -0.783 68.216 68.868 0.219 0.000 0.879 80 T HN 0.188 nan 8.240 nan 0.000 0.467 81 A N 1.709 124.564 122.820 0.058 0.000 1.898 81 A HA 0.002 4.322 4.320 0.000 0.000 0.216 81 A C 2.295 179.823 177.584 -0.094 0.000 1.181 81 A CA 1.780 53.762 52.037 -0.091 0.000 0.620 81 A CB -0.806 18.131 19.000 -0.105 0.000 0.819 81 A HN 0.550 nan 8.150 nan 0.000 0.442 82 E N 0.411 120.582 120.200 -0.047 0.000 2.077 82 E HA -0.091 4.259 4.350 0.000 0.000 0.193 82 E C 2.008 178.602 176.600 -0.010 0.000 0.989 82 E CA 1.639 58.011 56.400 -0.047 0.000 0.800 82 E CB -0.454 29.209 29.700 -0.062 0.000 0.746 82 E HN 0.464 nan 8.360 nan 0.000 0.452 83 A N 0.498 123.337 122.820 0.031 0.000 1.908 83 A HA -0.159 4.161 4.320 0.000 0.000 0.218 83 A C 2.357 179.966 177.584 0.041 0.000 1.181 83 A CA 1.598 53.667 52.037 0.052 0.000 0.627 83 A CB -0.718 18.335 19.000 0.089 0.000 0.818 83 A HN 0.374 nan 8.150 nan 0.000 0.445 84 I N -0.243 120.331 120.570 0.006 0.000 2.202 84 I HA -0.286 3.884 4.170 0.000 0.000 0.242 84 I C 2.251 178.362 176.117 -0.011 0.000 1.091 84 I CA 1.693 62.989 61.300 -0.006 0.000 1.368 84 I CB -0.578 37.332 38.000 -0.151 0.000 1.058 84 I HN 0.452 nan 8.210 nan 0.000 0.410 85 N N 0.921 119.586 118.700 -0.059 0.000 2.120 85 N HA -0.146 4.595 4.740 0.000 0.000 0.188 85 N C 1.954 177.480 175.510 0.026 0.000 1.024 85 N CA 1.145 54.175 53.050 -0.034 0.000 0.852 85 N CB -0.043 38.405 38.487 -0.064 0.000 1.003 85 N HN 0.263 nan 8.380 nan 0.000 0.424 86 I N 0.962 121.552 120.570 0.033 0.000 2.252 86 I HA -0.209 3.961 4.170 0.000 0.000 0.245 86 I C 2.462 178.654 176.117 0.125 0.000 1.102 86 I CA 0.659 61.999 61.300 0.066 0.000 1.385 86 I CB -0.339 37.682 38.000 0.035 0.000 1.064 86 I HN 0.166 nan 8.210 nan 0.000 0.414 87 A N 0.387 123.279 122.820 0.120 0.000 1.902 87 A HA -0.202 4.118 4.320 0.000 0.000 0.217 87 A C 2.375 180.071 177.584 0.187 0.000 1.181 87 A CA 2.431 54.581 52.037 0.188 0.000 0.623 87 A CB -1.046 18.052 19.000 0.163 0.000 0.818 87 A HN 0.374 nan 8.150 nan 0.000 0.443 88 T N -0.282 114.339 114.554 0.113 0.000 2.674 88 T HA -0.124 4.227 4.350 0.000 0.000 0.265 88 T C 2.038 176.783 174.700 0.075 0.000 1.039 88 T CA 1.988 64.127 62.100 0.066 0.000 1.150 88 T CB -0.611 68.299 68.868 0.069 0.000 0.864 88 T HN 0.543 nan 8.240 nan 0.000 0.427 89 T N 1.822 116.439 114.554 0.104 0.000 2.759 89 T HA -0.074 4.277 4.350 0.000 0.000 0.269 89 T C 1.537 176.337 174.700 0.166 0.000 1.042 89 T CA 1.047 63.215 62.100 0.113 0.000 1.140 89 T CB -0.457 68.481 68.868 0.116 0.000 0.864 89 T HN 0.335 nan 8.240 nan 0.000 0.455 90 F N 1.707 121.701 119.950 0.074 0.000 2.084 90 F HA 0.047 4.574 4.527 0.000 0.000 0.296 90 F C 1.917 177.786 175.800 0.115 0.000 1.111 90 F CA 0.918 58.982 58.000 0.106 0.000 1.224 90 F CB -0.703 38.367 39.000 0.116 0.000 0.991 90 F HN 0.044 nan 8.300 nan 0.000 0.471 91 L N 0.333 121.522 121.223 -0.057 0.000 2.012 91 L HA -0.277 4.063 4.340 0.000 0.000 0.210 91 L C 2.565 179.331 176.870 -0.173 0.000 1.073 91 L CA 1.765 56.507 54.840 -0.163 0.000 0.748 91 L CB -0.802 41.224 42.059 -0.056 0.000 0.891 91 L HN 0.086 nan 8.230 nan 0.000 0.431 92 K N -0.066 120.278 120.400 -0.093 0.000 2.063 92 K HA -0.171 4.150 4.320 0.000 0.000 0.208 92 K C 2.344 178.898 176.600 -0.075 0.000 1.048 92 K CA 1.776 58.020 56.287 -0.072 0.000 0.928 92 K CB -0.276 32.207 32.500 -0.030 0.000 0.713 92 K HN 0.425 nan 8.250 nan 0.000 0.442 93 S N 1.145 116.803 115.700 -0.070 0.000 2.419 93 S HA -0.110 4.360 4.470 0.000 0.000 0.233 93 S C 1.502 176.040 174.600 -0.103 0.000 1.016 93 S CA 0.976 59.149 58.200 -0.045 0.000 0.974 93 S CB -0.037 63.180 63.200 0.028 0.000 0.786 93 S HN 0.180 nan 8.310 nan 0.000 0.492 94 E N 0.873 120.940 120.200 -0.222 0.000 2.465 94 E HA 0.220 4.570 4.350 0.000 0.000 0.191 94 E C 1.320 177.811 176.600 -0.180 0.000 1.053 94 E CA 0.488 56.746 56.400 -0.237 0.000 0.869 94 E CB -0.121 29.334 29.700 -0.407 0.000 0.977 94 E HN 0.730 nan 8.360 nan 0.000 0.483 95 G N 1.769 110.490 108.800 -0.130 0.000 2.148 95 G HA2 -0.293 3.667 3.960 0.000 0.000 0.254 95 G HA3 -0.293 3.667 3.960 0.000 0.000 0.254 95 G C 0.347 175.184 174.900 -0.105 0.000 0.981 95 G CA 0.169 45.211 45.100 -0.097 0.000 0.670 95 G HN 0.296 nan 8.290 nan 0.000 0.528 96 I N 1.050 121.541 120.570 -0.133 0.000 2.325 96 I HA 0.267 4.438 4.170 0.000 0.000 0.291 96 I C 0.702 176.771 176.117 -0.080 0.000 1.019 96 I CA -0.470 60.770 61.300 -0.101 0.000 1.302 96 I CB 1.315 39.247 38.000 -0.115 0.000 1.401 96 I HN 0.229 nan 8.210 nan 0.000 0.485 97 E N 6.439 126.616 120.200 -0.037 0.000 2.259 97 E HA 0.287 4.637 4.350 0.000 0.000 0.281 97 E C -1.139 175.420 176.600 -0.067 0.000 1.037 97 E CA -0.750 55.626 56.400 -0.041 0.000 0.854 97 E CB 0.897 30.595 29.700 -0.004 0.000 1.051 97 E HN 0.368 nan 8.360 nan 0.000 0.409 98 L N 3.672 124.788 121.223 -0.179 0.000 2.375 98 L HA 0.320 4.660 4.340 0.000 0.000 0.271 98 L C 0.396 177.229 176.870 -0.063 0.000 1.107 98 L CA 0.049 54.675 54.840 -0.357 0.000 0.806 98 L CB 1.553 43.381 42.059 -0.386 0.000 1.146 98 L HN 0.615 nan 8.230 nan 0.000 0.447 99 T N -0.316 114.316 114.554 0.130 0.000 2.876 99 T HA 0.616 4.966 4.350 0.000 0.000 0.289 99 T C -2.805 171.987 174.700 0.153 0.000 1.014 99 T CA -2.179 60.022 62.100 0.169 0.000 0.986 99 T CB 1.770 70.778 68.868 0.235 0.000 1.021 99 T HN 0.364 nan 8.240 nan 0.000 0.458 100 P HA 0.212 nan 4.420 nan 0.000 0.261 100 P C -0.269 177.049 177.300 0.031 0.000 1.173 100 P CA -0.061 63.015 63.100 -0.040 0.000 0.760 100 P CB 0.440 32.092 31.700 -0.080 0.000 0.783 101 V N 0.224 120.152 119.914 0.022 0.000 3.078 101 V HA 0.702 4.822 4.120 0.000 0.000 0.311 101 V C -0.417 175.724 176.094 0.079 0.000 1.138 101 V CA -1.042 61.311 62.300 0.088 0.000 1.007 101 V CB 2.448 34.389 31.823 0.198 0.000 1.045 101 V HN 0.579 nan 8.190 nan 0.000 0.432 105 I N 3.496 124.186 120.570 0.200 0.000 2.404 105 I HA 0.588 4.758 4.170 0.000 0.000 0.293 105 I C -0.017 176.167 176.117 0.112 0.000 0.992 105 I CA -0.350 61.038 61.300 0.146 0.000 1.149 105 I CB 2.002 40.097 38.000 0.158 0.000 1.315 105 I HN 0.668 nan 8.210 nan 0.000 0.446 106 E N 3.165 123.412 120.200 0.079 0.000 2.277 106 E HA 0.565 4.915 4.350 0.000 0.000 0.266 106 E C -0.928 175.706 176.600 0.055 0.000 0.901 106 E CA -0.737 55.697 56.400 0.058 0.000 0.782 106 E CB 2.796 32.521 29.700 0.041 0.000 1.228 106 E HN 0.443 nan 8.360 nan 0.000 0.424 107 T N 0.445 115.024 114.554 0.040 0.000 2.912 107 T HA 0.256 4.607 4.350 0.000 0.000 0.299 107 T C -0.758 173.960 174.700 0.029 0.000 1.052 107 T CA -0.499 61.622 62.100 0.035 0.000 0.996 107 T CB 1.109 69.987 68.868 0.016 0.000 1.070 107 T HN 0.511 nan 8.240 nan 0.000 0.465 108 E N 3.695 123.919 120.200 0.039 0.000 2.624 108 E HA 0.249 4.599 4.350 0.000 0.000 0.210 108 E C 0.972 177.611 176.600 0.065 0.000 0.997 108 E CA -0.028 56.400 56.400 0.046 0.000 0.999 108 E CB 0.456 30.187 29.700 0.051 0.000 1.040 108 E HN 0.550 nan 8.360 nan 0.000 0.469 109 L N 1.268 122.514 121.223 0.038 0.000 2.607 109 L HA 0.313 4.653 4.340 0.000 0.000 0.228 109 L C 0.812 177.655 176.870 -0.045 0.000 1.123 109 L CA 0.093 54.972 54.840 0.065 0.000 0.890 109 L CB -0.333 41.728 42.059 0.003 0.000 1.103 109 L HN 0.177 nan 8.230 nan 0.000 0.468 110 I N -3.485 116.993 120.570 -0.153 0.000 2.460 110 I HA 0.505 4.675 4.170 0.000 0.000 0.298 110 I C -0.441 175.311 176.117 -0.608 0.000 0.989 110 I CA -0.831 60.243 61.300 -0.377 0.000 1.173 110 I CB 1.523 39.404 38.000 -0.198 0.000 1.338 110 I HN -0.179 nan 8.210 nan 0.000 0.456 111 D N 3.305 123.122 120.400 -0.971 0.000 2.358 111 D HA 0.097 4.737 4.640 0.000 0.000 0.244 111 D C 0.879 177.005 176.300 -0.290 0.000 1.163 111 D CA -0.035 53.460 54.000 -0.842 0.000 0.945 111 D CB 1.304 41.540 40.800 -0.940 0.000 1.152 111 D HN 0.619 nan 8.370 nan 0.000 0.451 112 Q N 0.087 119.813 119.800 -0.123 0.000 2.234 112 Q HA -0.133 4.207 4.340 0.000 0.000 0.206 112 Q C 1.938 177.915 176.000 -0.038 0.000 0.980 112 Q CA 1.642 57.419 55.803 -0.044 0.000 0.869 112 Q CB -0.243 28.502 28.738 0.012 0.000 0.912 112 Q HN 0.541 nan 8.270 nan 0.000 0.436 113 S N -2.093 113.591 115.700 -0.026 0.000 2.414 113 S HA 0.134 4.605 4.470 0.000 0.000 0.227 113 S C 1.615 176.195 174.600 -0.033 0.000 1.022 113 S CA 0.668 58.869 58.200 0.001 0.000 0.958 113 S CB 0.187 63.427 63.200 0.067 0.000 0.797 113 S HN 0.488 nan 8.310 nan 0.000 0.493 114 G N 0.413 109.163 108.800 -0.083 0.000 2.205 114 G HA2 0.094 4.055 3.960 0.000 0.000 0.180 114 G HA3 0.094 4.055 3.960 0.000 0.000 0.180 114 G C 0.107 174.954 174.900 -0.088 0.000 1.004 114 G CA -0.176 44.869 45.100 -0.093 0.000 0.670 114 G HN 1.127 nan 8.290 nan 0.000 0.496 115 A N 0.502 123.277 122.820 -0.074 0.000 2.316 115 A HA 0.702 5.022 4.320 0.000 0.000 0.284 115 A C 0.435 177.916 177.584 -0.171 0.000 1.115 115 A CA -0.158 51.871 52.037 -0.014 0.000 0.812 115 A CB 0.501 19.607 19.000 0.177 0.000 1.064 115 A HN 0.302 nan 8.150 nan 0.000 0.489 116 K N 1.448 121.798 120.400 -0.082 0.000 2.276 116 K HA 0.174 4.494 4.320 0.000 0.000 0.283 116 K C -0.367 176.177 176.600 -0.094 0.000 1.044 116 K CA -0.048 56.150 56.287 -0.147 0.000 0.944 116 K CB 0.485 32.963 32.500 -0.036 0.000 1.012 116 K HN 0.709 nan 8.250 nan 0.000 0.472 117 Y N 1.013 121.158 120.300 -0.258 0.000 2.403 117 Y HA -0.119 4.432 4.550 0.000 0.000 0.291 117 Y C 1.614 177.519 175.900 0.009 0.000 1.143 117 Y CA 1.404 59.235 58.100 -0.448 0.000 1.257 117 Y CB -0.042 38.039 38.460 -0.632 0.000 0.984 117 Y HN 0.988 nan 8.280 nan 0.000 0.550 118 G N -0.026 108.860 108.800 0.144 0.000 2.288 118 G HA2 -0.209 3.751 3.960 0.000 0.000 0.205 118 G HA3 -0.209 3.751 3.960 0.000 0.000 0.205 118 G C 0.136 175.080 174.900 0.074 0.000 1.071 118 G CA 0.072 45.247 45.100 0.126 0.000 0.788 118 G HN 0.363 nan 8.290 nan 0.000 0.491 119 L N 0.147 121.390 121.223 0.033 0.000 2.872 119 L HA 0.464 4.804 4.340 0.000 0.000 0.245 119 L C 1.713 178.553 176.870 -0.050 0.000 1.211 119 L CA 0.237 55.066 54.840 -0.018 0.000 1.013 119 L CB 0.133 42.170 42.059 -0.038 0.000 1.326 119 L HN 1.079 nan 8.230 nan 0.000 0.525 120 G N 0.136 108.915 108.800 -0.036 0.000 2.326 120 G HA2 -0.269 3.691 3.960 0.000 0.000 0.286 120 G HA3 -0.269 3.691 3.960 0.000 0.000 0.286 120 G C 0.765 175.611 174.900 -0.089 0.000 1.096 120 G CA 0.433 45.492 45.100 -0.068 0.000 1.003 120 G HN 0.335 nan 8.290 nan 0.000 0.503 121 S N 0.310 115.961 115.700 -0.080 0.000 2.359 121 S HA -0.193 4.277 4.470 0.000 0.000 0.224 121 S C 2.792 177.302 174.600 -0.149 0.000 1.035 121 S CA 2.241 60.388 58.200 -0.089 0.000 1.018 121 S CB -0.343 62.815 63.200 -0.071 0.000 0.876 121 S HN 1.645 nan 8.310 nan 0.000 0.448 122 S N 2.332 117.870 115.700 -0.271 0.000 2.383 122 S HA -0.056 4.414 4.470 0.000 0.000 0.229 122 S C 1.977 176.412 174.600 -0.275 0.000 1.030 122 S CA 1.015 58.873 58.200 -0.570 0.000 1.002 122 S CB -0.589 61.831 63.200 -1.301 0.000 0.829 122 S HN 0.525 nan 8.310 nan 0.000 0.467 123 A N 2.152 124.871 122.820 -0.168 0.000 1.872 123 A HA 0.435 4.755 4.320 0.000 0.000 0.214 123 A C 2.583 180.115 177.584 -0.086 0.000 1.187 123 A CA 1.536 53.467 52.037 -0.176 0.000 0.614 123 A CB -1.510 17.317 19.000 -0.289 0.000 0.826 123 A HN 0.863 nan 8.150 nan 0.000 0.442 124 A N 0.004 122.779 122.820 -0.075 0.000 1.902 124 A HA 0.136 4.456 4.320 0.000 0.000 0.217 124 A C 2.499 180.087 177.584 0.007 0.000 1.181 124 A CA 2.179 54.199 52.037 -0.028 0.000 0.623 124 A CB -1.032 17.953 19.000 -0.025 0.000 0.818 124 A HN 1.046 nan 8.150 nan 0.000 0.443 125 A N -1.033 121.788 122.820 0.002 0.000 1.902 125 A HA -0.094 4.227 4.320 0.000 0.000 0.217 125 A C 2.321 179.950 177.584 0.075 0.000 1.181 125 A CA 2.346 54.409 52.037 0.044 0.000 0.623 125 A CB -1.296 17.726 19.000 0.037 0.000 0.818 125 A HN 0.435 nan 8.150 nan 0.000 0.443 126 T N -0.331 114.269 114.554 0.077 0.000 2.674 126 T HA -0.126 4.224 4.350 0.000 0.000 0.265 126 T C 1.876 176.620 174.700 0.072 0.000 1.039 126 T CA 1.636 63.805 62.100 0.115 0.000 1.150 126 T CB -0.488 68.482 68.868 0.170 0.000 0.864 126 T HN 0.139 nan 8.240 nan 0.000 0.427 127 V N 1.665 121.603 119.914 0.040 0.000 2.392 127 V HA -0.188 3.932 4.120 0.000 0.000 0.249 127 V C 2.826 178.945 176.094 0.042 0.000 1.059 127 V CA 1.657 63.974 62.300 0.028 0.000 1.051 127 V CB -1.187 30.645 31.823 0.015 0.000 0.658 127 V HN 0.538 nan 8.190 nan 0.000 0.455 128 A N -0.257 122.597 122.820 0.056 0.000 1.877 128 A HA -0.163 4.157 4.320 0.000 0.000 0.216 128 A C 2.404 180.039 177.584 0.086 0.000 1.186 128 A CA 2.110 54.188 52.037 0.068 0.000 0.620 128 A CB -0.724 18.323 19.000 0.078 0.000 0.822 128 A HN 0.322 nan 8.150 nan 0.000 0.443 129 V N 0.670 120.645 119.914 0.101 0.000 2.287 129 V HA -0.258 3.862 4.120 0.000 0.000 0.248 129 V C 2.468 178.632 176.094 0.116 0.000 1.053 129 V CA 1.856 64.230 62.300 0.123 0.000 1.027 129 V CB -0.664 31.235 31.823 0.127 0.000 0.646 129 V HN 0.515 nan 8.190 nan 0.000 0.447 130 I N 0.367 120.988 120.570 0.086 0.000 2.226 130 I HA -0.198 3.972 4.170 0.000 0.000 0.245 130 I C 2.364 178.524 176.117 0.073 0.000 1.100 130 I CA 1.565 62.908 61.300 0.072 0.000 1.374 130 I CB -1.514 36.500 38.000 0.023 0.000 1.057 130 I HN 0.408 nan 8.210 nan 0.000 0.413 131 N N 1.002 119.734 118.700 0.053 0.000 2.120 131 N HA -0.108 4.632 4.740 0.000 0.000 0.188 131 N C 1.918 177.469 175.510 0.069 0.000 1.024 131 N CA 1.603 54.678 53.050 0.041 0.000 0.852 131 N CB 0.034 38.532 38.487 0.019 0.000 1.003 131 N HN 0.347 nan 8.380 nan 0.000 0.424 132 A N 1.999 124.873 122.820 0.090 0.000 1.858 132 A HA -0.034 4.286 4.320 0.000 0.000 0.216 132 A C 1.543 179.220 177.584 0.156 0.000 1.190 132 A CA 0.725 52.826 52.037 0.107 0.000 0.617 132 A CB -0.778 18.297 19.000 0.125 0.000 0.827 132 A HN 0.163 nan 8.150 nan 0.000 0.443 136 K N 1.323 121.710 120.400 -0.021 0.000 2.025 136 K HA 0.213 4.533 4.320 0.000 0.000 0.207 136 K C 1.155 177.484 176.600 -0.450 0.000 1.049 136 K CA 1.806 57.927 56.287 -0.277 0.000 0.933 136 K CB -0.327 31.933 32.500 -0.400 0.000 0.714 136 K HN 0.411 nan 8.250 nan 0.000 0.438 137 F N -2.477 117.541 119.950 0.114 0.000 2.717 137 F HA 0.247 4.774 4.527 0.000 0.000 0.297 137 F C 0.341 176.238 175.800 0.162 0.000 1.113 137 F CA -0.285 57.781 58.000 0.110 0.000 1.319 137 F CB 0.548 39.613 39.000 0.108 0.000 1.097 137 F HN -0.083 nan 8.300 nan 0.000 0.595 138 Y N 2.028 122.445 120.300 0.195 0.000 2.721 138 Y HA 0.325 4.875 4.550 0.000 0.000 0.284 138 Y C -2.042 173.921 175.900 0.106 0.000 0.976 138 Y CA -3.436 54.750 58.100 0.144 0.000 1.142 138 Y CB -0.039 38.530 38.460 0.182 0.000 1.168 138 Y HN -0.171 nan 8.280 nan 0.000 0.615 139 P HA -0.214 nan 4.420 nan 0.000 0.218 139 P C 0.771 178.145 177.300 0.123 0.000 1.146 139 P CA 1.681 64.864 63.100 0.140 0.000 0.813 139 P CB 0.299 32.048 31.700 0.082 0.000 0.778 140 E N -0.285 120.041 120.200 0.210 0.000 2.502 140 E HA 0.010 4.361 4.350 0.000 0.000 0.194 140 E C 1.075 177.718 176.600 0.072 0.000 1.062 140 E CA -0.524 55.966 56.400 0.150 0.000 0.867 140 E CB -0.788 29.022 29.700 0.183 0.000 0.888 140 E HN 0.350 nan 8.360 nan 0.000 0.510 141 I N 3.062 123.582 120.570 -0.083 0.000 2.588 141 I HA -0.073 4.097 4.170 0.000 0.000 0.283 141 I C 0.838 176.868 176.117 -0.144 0.000 1.119 141 I CA -0.063 61.058 61.300 -0.298 0.000 1.419 141 I CB 0.726 38.327 38.000 -0.665 0.000 1.394 141 I HN 0.086 nan 8.210 nan 0.000 0.562 145 K N 0.483 120.811 120.400 -0.120 0.000 2.148 145 K HA -0.048 4.273 4.320 0.000 0.000 0.204 145 K C 1.594 178.063 176.600 -0.219 0.000 1.050 145 K CA 1.632 57.799 56.287 -0.201 0.000 0.942 145 K CB -0.010 32.370 32.500 -0.200 0.000 0.724 145 K HN 0.292 nan 8.250 nan 0.000 0.446 146 K N 0.100 120.410 120.400 -0.150 0.000 2.097 146 K HA -0.127 4.193 4.320 0.000 0.000 0.205 146 K C 1.963 178.504 176.600 -0.098 0.000 1.050 146 K CA 1.123 57.332 56.287 -0.130 0.000 0.938 146 K CB -0.174 32.267 32.500 -0.100 0.000 0.718 146 K HN 0.087 nan 8.250 nan 0.000 0.442 147 F N 2.709 122.564 119.950 -0.158 0.000 2.102 147 F HA -0.189 4.338 4.527 0.000 0.000 0.298 147 F C 1.823 177.514 175.800 -0.182 0.000 1.105 147 F CA 1.554 59.494 58.000 -0.101 0.000 1.239 147 F CB -0.033 38.976 39.000 0.014 0.000 0.991 147 F HN -0.173 nan 8.300 nan 0.000 0.474 148 K N 0.473 120.589 120.400 -0.473 0.000 2.032 148 K HA -0.175 4.145 4.320 0.000 0.000 0.209 148 K C 2.156 178.516 176.600 -0.400 0.000 1.048 148 K CA 1.994 57.849 56.287 -0.719 0.000 0.927 148 K CB -0.563 31.486 32.500 -0.752 0.000 0.712 148 K HN 0.359 nan 8.250 nan 0.000 0.441 149 L N 0.511 121.547 121.223 -0.312 0.000 2.012 149 L HA -0.231 4.110 4.340 0.000 0.000 0.210 149 L C 2.625 179.395 176.870 -0.166 0.000 1.073 149 L CA 1.330 56.037 54.840 -0.222 0.000 0.748 149 L CB -0.610 41.312 42.059 -0.228 0.000 0.891 149 L HN 0.246 nan 8.230 nan 0.000 0.431 150 A N -0.229 122.472 122.820 -0.199 0.000 1.898 150 A HA -0.123 4.197 4.320 0.000 0.000 0.216 150 A C 2.518 180.015 177.584 -0.146 0.000 1.181 150 A CA 1.615 53.571 52.037 -0.134 0.000 0.620 150 A CB -0.655 18.273 19.000 -0.120 0.000 0.819 150 A HN 0.406 nan 8.150 nan 0.000 0.442 151 A N -0.098 122.501 122.820 -0.369 0.000 1.877 151 A HA -0.042 4.279 4.320 0.000 0.000 0.216 151 A C 2.179 179.763 177.584 -0.001 0.000 1.186 151 A CA 1.464 53.355 52.037 -0.243 0.000 0.620 151 A CB -0.669 18.007 19.000 -0.541 0.000 0.822 151 A HN 0.461 nan 8.150 nan 0.000 0.443 152 L N -0.668 120.526 121.223 -0.048 0.000 2.012 152 L HA -0.217 4.123 4.340 0.000 0.000 0.210 152 L C 2.966 179.834 176.870 -0.005 0.000 1.073 152 L CA 1.716 56.525 54.840 -0.052 0.000 0.748 152 L CB -0.608 41.373 42.059 -0.130 0.000 0.891 152 L HN 0.530 nan 8.230 nan 0.000 0.431 153 S N -1.135 114.570 115.700 0.007 0.000 2.359 153 S HA -0.298 4.172 4.470 0.000 0.000 0.222 153 S C 2.177 176.843 174.600 0.110 0.000 1.038 153 S CA 1.537 59.764 58.200 0.044 0.000 1.051 153 S CB -0.423 62.813 63.200 0.060 0.000 0.944 153 S HN 0.499 nan 8.310 nan 0.000 0.433 154 H N 1.352 120.479 119.070 0.095 0.000 2.387 154 H HA -0.084 4.472 4.556 0.000 0.000 0.299 154 H C 2.202 177.636 175.328 0.175 0.000 1.090 154 H CA 1.868 58.043 56.048 0.211 0.000 1.332 154 H CB -0.297 29.563 29.762 0.163 0.000 1.386 154 H HN 0.516 nan 8.280 nan 0.000 0.516 155 L N 0.843 122.217 121.223 0.251 0.000 2.093 155 L HA -0.084 4.257 4.340 0.000 0.000 0.208 155 L C 2.649 179.552 176.870 0.055 0.000 1.085 155 L CA 1.805 56.757 54.840 0.188 0.000 0.755 155 L CB -1.551 40.647 42.059 0.231 0.000 0.904 155 L HN 0.114 nan 8.230 nan 0.000 0.435 156 V N -3.108 116.810 119.914 0.007 0.000 2.548 156 V HA -0.067 4.053 4.120 0.000 0.000 0.249 156 V C 2.202 178.227 176.094 -0.115 0.000 1.055 156 V CA 1.534 63.807 62.300 -0.045 0.000 1.065 156 V CB -0.926 30.866 31.823 -0.051 0.000 0.681 156 V HN 0.315 nan 8.190 nan 0.000 0.462 157 V N 0.298 120.096 119.914 -0.193 0.000 2.379 157 V HA -0.149 3.972 4.120 0.000 0.000 0.243 157 V C 2.664 178.531 176.094 -0.379 0.000 1.035 157 V CA 2.108 64.165 62.300 -0.404 0.000 1.035 157 V CB -0.525 30.820 31.823 -0.796 0.000 0.673 157 V HN 0.609 nan 8.190 nan 0.000 0.457 158 Q N 0.592 120.245 119.800 -0.245 0.000 2.119 158 Q HA 0.014 4.354 4.340 0.000 0.000 0.201 158 Q C 1.767 177.737 176.000 -0.049 0.000 0.972 158 Q CA 1.876 57.631 55.803 -0.079 0.000 0.847 158 Q CB -0.216 28.517 28.738 -0.007 0.000 0.903 158 Q HN 0.645 nan 8.270 nan 0.000 0.433 159 G N -0.260 108.516 108.800 -0.041 0.000 2.225 159 G HA2 -0.359 3.601 3.960 0.000 0.000 0.254 159 G HA3 -0.359 3.601 3.960 0.000 0.000 0.254 159 G C 0.064 174.963 174.900 -0.001 0.000 0.988 159 G CA 0.586 45.669 45.100 -0.028 0.000 0.625 159 G HN 0.731 nan 8.290 nan 0.000 0.527 160 N N -1.742 116.975 118.700 0.027 0.000 3.364 160 N HA 0.720 5.461 4.740 0.000 0.000 0.294 160 N C 0.030 175.600 175.510 0.099 0.000 1.562 160 N CA 0.625 53.698 53.050 0.038 0.000 0.862 160 N CB 0.695 39.173 38.487 -0.015 0.000 1.691 160 N HN 1.881 nan 8.380 nan 0.000 0.572 161 G N -1.685 107.168 108.800 0.088 0.000 2.674 161 G HA2 0.142 4.103 3.960 0.000 0.000 0.686 161 G HA3 0.142 4.103 3.960 0.000 0.000 0.686 161 G C 0.261 175.232 174.900 0.119 0.000 1.195 161 G CA 0.124 45.300 45.100 0.126 0.000 0.776 161 G HN 1.560 nan 8.290 nan 0.000 0.654 162 S N -0.982 114.792 115.700 0.123 0.000 2.470 162 S HA 0.180 4.650 4.470 0.000 0.000 0.225 162 S C 1.727 176.473 174.600 0.243 0.000 1.006 162 S CA 1.499 59.788 58.200 0.148 0.000 0.934 162 S CB -0.234 63.110 63.200 0.240 0.000 0.778 162 S HN 2.279 nan 8.310 nan 0.000 0.517 163 C N 0.458 119.864 119.300 0.177 0.000 4.617 163 C HA -0.124 4.336 4.460 0.000 0.000 0.260 163 C C 2.095 176.968 174.990 -0.195 0.000 1.288 163 C CA -0.064 59.025 59.018 0.119 0.000 1.668 163 C CB -2.344 25.662 27.740 0.442 0.000 1.518 163 C HN 0.778 nan 8.230 nan 0.000 0.708 164 G N 1.381 109.975 108.800 -0.344 0.000 2.432 164 G HA2 -0.198 3.762 3.960 0.000 0.000 0.219 164 G HA3 -0.198 3.762 3.960 0.000 0.000 0.219 164 G C 1.109 175.686 174.900 -0.538 0.000 1.135 164 G CA 1.631 46.219 45.100 -0.853 0.000 0.767 164 G HN 0.814 nan 8.290 nan 0.000 0.550 165 D N 1.196 121.407 120.400 -0.314 0.000 2.117 165 D HA -0.120 4.521 4.640 0.000 0.000 0.198 165 D C 2.314 178.462 176.300 -0.253 0.000 0.982 165 D CA 0.400 54.214 54.000 -0.311 0.000 0.828 165 D CB -0.513 40.159 40.800 -0.213 0.000 0.967 165 D HN 0.262 nan 8.370 nan 0.000 0.464 166 I N 1.590 122.024 120.570 -0.228 0.000 2.208 166 I HA -0.202 3.969 4.170 0.000 0.000 0.245 166 I C 2.633 178.805 176.117 0.091 0.000 1.097 166 I CA 1.115 62.355 61.300 -0.100 0.000 1.363 166 I CB -1.235 36.707 38.000 -0.098 0.000 1.051 166 I HN 0.071 nan 8.210 nan 0.000 0.413 167 A N -0.072 122.806 122.820 0.096 0.000 1.877 167 A HA -0.232 4.088 4.320 0.000 0.000 0.216 167 A C 2.625 180.218 177.584 0.014 0.000 1.186 167 A CA 2.217 54.285 52.037 0.052 0.000 0.620 167 A CB -0.887 17.874 19.000 -0.399 0.000 0.822 167 A HN 0.423 nan 8.150 nan 0.000 0.443 168 S N -1.067 114.547 115.700 -0.144 0.000 2.356 168 S HA -0.141 4.329 4.470 0.000 0.000 0.223 168 S C 1.234 175.806 174.600 -0.047 0.000 1.032 168 S CA 1.072 59.192 58.200 -0.133 0.000 1.005 168 S CB -0.889 62.156 63.200 -0.259 0.000 0.867 168 S HN 0.654 nan 8.310 nan 0.000 0.449 172 G N 0.799 109.667 108.800 0.113 0.000 2.749 172 G HA2 0.224 4.184 3.960 0.000 0.000 0.242 172 G HA3 0.224 4.184 3.960 0.000 0.000 0.242 172 G C 0.840 175.787 174.900 0.078 0.000 1.364 172 G CA 0.673 45.816 45.100 0.071 0.000 0.888 172 G HN 1.458 nan 8.290 nan 0.000 0.566 173 G N -1.654 107.196 108.800 0.083 0.000 2.574 173 G HA2 0.011 3.971 3.960 0.000 0.000 0.282 173 G HA3 0.011 3.971 3.960 0.000 0.000 0.282 173 G C -0.004 174.938 174.900 0.070 0.000 1.257 173 G CA 1.102 46.304 45.100 0.170 0.000 0.956 173 G HN 1.858 nan 8.290 nan 0.000 0.560 174 W N 0.682 122.005 121.300 0.038 0.000 2.529 174 W HA 0.729 5.389 4.660 0.000 0.000 0.321 174 W C 0.650 177.109 176.519 -0.100 0.000 1.047 174 W CA -0.208 57.125 57.345 -0.020 0.000 1.216 174 W CB 1.092 30.571 29.460 0.032 0.000 1.357 174 W HN 0.683 nan 8.180 nan 0.000 0.489 175 I N 0.330 120.903 120.570 0.005 0.000 2.994 175 I HA 0.946 5.116 4.170 0.000 0.000 0.306 175 I C -0.816 175.218 176.117 -0.138 0.000 1.195 175 I CA -1.661 59.587 61.300 -0.088 0.000 1.001 175 I CB 2.155 40.080 38.000 -0.126 0.000 1.244 175 I HN 0.380 nan 8.210 nan 0.000 0.437 176 A N 3.335 126.064 122.820 -0.151 0.000 2.258 176 A HA 0.622 4.942 4.320 0.000 0.000 0.316 176 A C -1.529 176.018 177.584 -0.062 0.000 1.279 176 A CA -0.365 51.592 52.037 -0.134 0.000 0.876 176 A CB 0.387 19.277 19.000 -0.183 0.000 1.170 176 A HN 0.715 nan 8.150 nan 0.000 0.520 177 Y N 2.142 122.363 120.300 -0.132 0.000 2.335 177 Y HA 0.563 5.113 4.550 0.000 0.000 0.338 177 Y C -0.226 175.645 175.900 -0.048 0.000 0.977 177 Y CA -0.239 57.791 58.100 -0.116 0.000 1.114 177 Y CB 1.783 40.188 38.460 -0.092 0.000 1.182 177 Y HN 0.511 nan 8.280 nan 0.000 0.463 178 T N 5.290 119.408 114.554 -0.727 0.000 2.788 178 T HA 0.206 4.556 4.350 0.000 0.000 0.296 178 T C -0.396 173.835 174.700 -0.782 0.000 1.009 178 T CA -0.632 61.139 62.100 -0.550 0.000 0.949 178 T CB 0.462 69.151 68.868 -0.299 0.000 0.946 178 T HN 0.697 nan 8.240 nan 0.000 0.453 179 T N 4.995 119.205 114.554 -0.572 0.000 2.905 179 T HA 0.170 4.520 4.350 0.000 0.000 0.299 179 T C 0.601 175.213 174.700 -0.148 0.000 1.024 179 T CA -0.048 61.859 62.100 -0.322 0.000 1.151 179 T CB -0.350 68.460 68.868 -0.097 0.000 0.987 179 T HN 0.467 nan 8.240 nan 0.000 0.535 180 F N 0.553 120.571 119.950 0.113 0.000 2.399 180 F HA 0.373 4.900 4.527 0.000 0.000 0.313 180 F C 0.729 176.600 175.800 0.118 0.000 1.202 180 F CA -1.689 56.404 58.000 0.155 0.000 1.192 180 F CB 0.243 39.485 39.000 0.403 0.000 1.256 180 F HN 0.298 nan 8.300 nan 0.000 0.558 181 D N 1.410 121.967 120.400 0.261 0.000 2.367 181 D HA 0.020 4.660 4.640 0.000 0.000 0.255 181 D C 0.651 177.142 176.300 0.318 0.000 1.300 181 D CA 0.333 54.436 54.000 0.171 0.000 0.959 181 D CB 0.664 41.525 40.800 0.102 0.000 1.064 181 D HN 0.707 nan 8.370 nan 0.000 0.509 182 Q N 2.273 122.136 119.800 0.106 0.000 2.167 182 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 182 Q C 1.633 177.707 176.000 0.124 0.000 0.970 182 Q CA 0.852 56.750 55.803 0.159 0.000 0.855 182 Q CB 0.236 28.951 28.738 -0.037 0.000 0.911 182 Q HN 0.602 nan 8.270 nan 0.000 0.438 183 E N 0.218 120.441 120.200 0.039 0.000 2.077 183 E HA -0.219 4.131 4.350 0.000 0.000 0.193 183 E C 1.604 178.068 176.600 -0.226 0.000 0.989 183 E CA 0.914 57.216 56.400 -0.164 0.000 0.800 183 E CB -0.126 29.483 29.700 -0.152 0.000 0.746 183 E HN 0.456 nan 8.360 nan 0.000 0.452 184 W N 0.671 121.888 121.300 -0.140 0.000 2.335 184 W HA -0.263 4.397 4.660 0.000 0.000 0.311 184 W C 2.003 178.517 176.519 -0.008 0.000 1.213 184 W CA 1.816 59.140 57.345 -0.035 0.000 1.274 184 W CB -0.416 29.074 29.460 0.051 0.000 1.148 184 W HN -0.088 nan 8.180 nan 0.000 0.498 185 V N 1.173 121.265 119.914 0.297 0.000 2.270 185 V HA -0.310 3.810 4.120 0.000 0.000 0.245 185 V C 2.338 178.418 176.094 -0.022 0.000 1.043 185 V CA 2.408 64.742 62.300 0.056 0.000 1.014 185 V CB -0.911 30.820 31.823 -0.152 0.000 0.645 185 V HN 0.140 nan 8.190 nan 0.000 0.447 186 K N -0.711 119.684 120.400 -0.008 0.000 2.032 186 K HA -0.218 4.102 4.320 0.000 0.000 0.209 186 K C 2.053 178.707 176.600 0.091 0.000 1.048 186 K CA 2.053 58.350 56.287 0.016 0.000 0.927 186 K CB -0.401 32.114 32.500 0.023 0.000 0.712 186 K HN 0.651 nan 8.250 nan 0.000 0.441 187 H N -0.122 118.944 119.070 -0.007 0.000 2.387 187 H HA -0.053 4.503 4.556 0.000 0.000 0.299 187 H C 2.108 177.367 175.328 -0.115 0.000 1.090 187 H CA 0.857 56.902 56.048 -0.006 0.000 1.332 187 H CB 0.142 29.917 29.762 0.021 0.000 1.386 187 H HN 0.064 nan 8.280 nan 0.000 0.516 188 R N 0.415 120.788 120.500 -0.213 0.000 2.276 188 R HA 0.007 4.347 4.340 0.000 0.000 0.203 188 R C 2.073 178.162 176.300 -0.351 0.000 1.017 188 R CA 0.156 55.813 56.100 -0.739 0.000 1.010 188 R CB 0.049 29.761 30.300 -0.981 0.000 0.900 188 R HN 0.290 nan 8.270 nan 0.000 0.469 189 L N -0.216 121.029 121.223 0.036 0.000 2.265 189 L HA -0.143 4.198 4.340 0.000 0.000 0.215 189 L C 2.175 179.062 176.870 0.028 0.000 1.117 189 L CA 1.068 55.981 54.840 0.122 0.000 0.782 189 L CB -0.280 41.804 42.059 0.043 0.000 0.914 189 L HN 0.270 nan 8.230 nan 0.000 0.441 190 A N -0.805 122.013 122.820 -0.004 0.000 2.072 190 A HA -0.125 4.196 4.320 0.000 0.000 0.216 190 A C 1.567 179.200 177.584 0.081 0.000 1.156 190 A CA 0.982 53.050 52.037 0.052 0.000 0.701 190 A CB -0.233 18.827 19.000 0.101 0.000 0.816 190 A HN 0.641 nan 8.150 nan 0.000 0.458 191 Y N -3.885 116.340 120.300 -0.126 0.000 2.666 191 Y HA 0.534 5.084 4.550 0.000 0.000 0.260 191 Y C -0.169 175.555 175.900 -0.293 0.000 1.089 191 Y CA -1.014 56.975 58.100 -0.186 0.000 1.246 191 Y CB 0.454 38.792 38.460 -0.203 0.000 1.353 191 Y HN -0.180 nan 8.280 nan 0.000 0.558 192 K N 1.844 121.880 120.400 -0.607 0.000 2.267 192 K HA 0.481 4.802 4.320 0.000 0.000 0.246 192 K C -0.172 176.262 176.600 -0.278 0.000 0.954 192 K CA -0.265 55.591 56.287 -0.719 0.000 0.824 192 K CB 2.079 33.711 32.500 -1.447 0.000 1.167 192 K HN 0.334 nan 8.250 nan 0.000 0.431 193 S N 1.451 117.089 115.700 -0.104 0.000 2.652 193 S HA 0.234 4.704 4.470 0.000 0.000 0.270 193 S C 1.411 176.206 174.600 0.325 0.000 1.243 193 S CA -0.739 57.540 58.200 0.131 0.000 0.999 193 S CB 0.571 63.863 63.200 0.152 0.000 0.973 193 S HN 0.380 nan 8.310 nan 0.000 0.544 194 L N 1.462 122.912 121.223 0.379 0.000 2.012 194 L HA -0.130 4.211 4.340 0.000 0.000 0.210 194 L C 2.809 179.950 176.870 0.451 0.000 1.073 194 L CA 2.556 57.666 54.840 0.450 0.000 0.748 194 L CB -2.061 40.223 42.059 0.376 0.000 0.891 194 L HN 1.015 nan 8.230 nan 0.000 0.431 195 E N -1.335 119.137 120.200 0.453 0.000 2.118 195 E HA -0.300 4.050 4.350 0.000 0.000 0.195 195 E C 2.179 178.983 176.600 0.340 0.000 0.992 195 E CA 1.522 58.184 56.400 0.438 0.000 0.804 195 E CB -0.865 29.047 29.700 0.353 0.000 0.741 195 E HN 0.479 nan 8.360 nan 0.000 0.458 196 W N 1.060 122.442 121.300 0.137 0.000 2.355 196 W HA -0.012 4.648 4.660 0.000 0.000 0.309 196 W C 0.373 176.962 176.519 0.116 0.000 1.206 196 W CA 0.833 58.203 57.345 0.040 0.000 1.284 196 W CB -0.193 29.181 29.460 -0.144 0.000 1.145 196 W HN -0.081 nan 8.180 nan 0.000 0.502 200 E N 4.100 124.145 120.200 -0.258 0.000 2.259 200 E HA 0.165 4.515 4.350 0.000 0.000 0.281 200 E C -2.536 174.093 176.600 0.048 0.000 1.027 200 E CA -2.455 53.757 56.400 -0.314 0.000 0.838 200 E CB 0.746 29.848 29.700 -0.997 0.000 1.066 200 E HN -0.096 nan 8.360 nan 0.000 0.401 201 P HA 0.036 nan 4.420 nan 0.000 0.276 201 P C -0.932 176.466 177.300 0.163 0.000 1.230 201 P CA -0.260 62.881 63.100 0.069 0.000 0.776 201 P CB 0.344 32.043 31.700 -0.002 0.000 0.888 202 W N 4.325 125.523 121.300 -0.170 0.000 2.358 202 W HA 0.316 4.976 4.660 0.000 0.000 0.307 202 W C -1.789 174.517 176.519 -0.355 0.000 1.203 202 W CA -1.912 55.246 57.345 -0.310 0.000 1.279 202 W CB -0.982 28.428 29.460 -0.084 0.000 1.264 202 W HN 0.412 nan 8.180 nan 0.000 0.474 206 Q N 4.268 123.953 119.800 -0.191 0.000 2.327 206 Q HA 0.698 5.039 4.340 0.000 0.000 0.265 206 Q C -1.971 173.859 176.000 -0.283 0.000 0.993 206 Q CA -0.451 55.227 55.803 -0.209 0.000 0.885 206 Q CB 2.067 30.703 28.738 -0.171 0.000 1.379 206 Q HN 0.699 nan 8.270 nan 0.000 0.408 207 I N 2.601 122.995 120.570 -0.293 0.000 2.439 207 I HA 0.387 4.557 4.170 0.000 0.000 0.285 207 I C -0.688 175.243 176.117 -0.310 0.000 1.021 207 I CA -0.483 60.594 61.300 -0.372 0.000 1.091 207 I CB 1.914 39.488 38.000 -0.710 0.000 1.242 207 I HN 0.515 nan 8.210 nan 0.000 0.439 208 E N 4.852 124.917 120.200 -0.225 0.000 2.165 208 E HA 0.380 4.730 4.350 0.000 0.000 0.266 208 E C -0.962 175.567 176.600 -0.118 0.000 0.889 208 E CA -0.531 55.782 56.400 -0.145 0.000 0.756 208 E CB 1.667 31.314 29.700 -0.088 0.000 1.131 208 E HN 0.462 nan 8.360 nan 0.000 0.411 209 T N 4.705 119.218 114.554 -0.068 0.000 2.851 209 T HA 0.305 4.655 4.350 0.000 0.000 0.298 209 T C 0.050 174.764 174.700 0.024 0.000 0.977 209 T CA -0.041 62.056 62.100 -0.005 0.000 1.126 209 T CB 0.218 69.111 68.868 0.041 0.000 0.916 209 T HN 0.344 nan 8.240 nan 0.000 0.529 210 L N 2.321 123.571 121.223 0.045 0.000 2.286 210 L HA 0.552 4.892 4.340 0.000 0.000 0.265 210 L C 0.379 177.333 176.870 0.140 0.000 1.012 210 L CA -1.163 53.713 54.840 0.060 0.000 0.818 210 L CB 1.622 43.575 42.059 -0.177 0.000 1.337 210 L HN 0.534 nan 8.230 nan 0.000 0.438 211 E N 0.563 120.857 120.200 0.157 0.000 2.216 211 E HA 0.148 4.498 4.350 0.000 0.000 0.279 211 E C -0.813 175.721 176.600 -0.111 0.000 0.997 211 E CA -0.561 55.873 56.400 0.055 0.000 0.817 211 E CB 1.681 31.398 29.700 0.027 0.000 1.096 211 E HN 0.403 nan 8.360 nan 0.000 0.393 212 E N 3.861 123.895 120.200 -0.277 0.000 2.493 212 E HA 0.009 4.359 4.350 0.000 0.000 0.255 212 E C -2.098 174.170 176.600 -0.554 0.000 0.999 212 E CA -1.350 54.626 56.400 -0.707 0.000 0.934 212 E CB 0.341 29.892 29.700 -0.248 0.000 0.940 212 E HN 0.115 nan 8.360 nan 0.000 0.473 213 P HA -0.092 nan 4.420 nan 0.000 0.268 213 P C 0.477 177.564 177.300 -0.355 0.000 1.208 213 P CA -0.289 62.400 63.100 -0.685 0.000 0.777 213 P CB 0.791 31.896 31.700 -0.990 0.000 0.875 214 V N 2.193 121.933 119.914 -0.290 0.000 2.323 214 V HA -0.056 4.064 4.120 0.000 0.000 0.244 214 V C -1.383 174.683 176.094 -0.046 0.000 1.041 214 V CA 1.373 63.593 62.300 -0.134 0.000 1.025 214 V CB -2.206 29.544 31.823 -0.122 0.000 0.656 214 V HN 0.659 nan 8.190 nan 0.000 0.451 215 P HA 0.041 nan 4.420 nan 0.000 0.265 215 P C -0.092 177.374 177.300 0.277 0.000 1.187 215 P CA 0.703 63.868 63.100 0.108 0.000 0.766 215 P CB 0.052 31.781 31.700 0.049 0.000 0.820 216 T N 3.599 118.321 114.554 0.281 0.000 2.888 216 T HA 0.124 4.474 4.350 0.000 0.000 0.301 216 T C -0.114 174.827 174.700 0.402 0.000 1.001 216 T CA 0.358 62.638 62.100 0.300 0.000 1.147 216 T CB -0.320 68.653 68.868 0.175 0.000 0.931 216 T HN 0.140 nan 8.240 nan 0.000 0.541 217 F N 2.945 123.022 119.950 0.211 0.000 2.420 217 F HA 0.527 5.054 4.527 0.000 0.000 0.342 217 F C 0.112 175.869 175.800 -0.071 0.000 1.113 217 F CA -0.743 57.218 58.000 -0.065 0.000 1.059 217 F CB 0.954 39.860 39.000 -0.156 0.000 1.128 217 F HN 0.432 nan 8.300 nan 0.000 0.475 218 S N 3.906 119.225 115.700 -0.635 0.000 2.542 218 S HA 0.771 5.241 4.470 0.000 0.000 0.293 218 S C -1.270 173.059 174.600 -0.451 0.000 1.089 218 S CA -0.733 57.279 58.200 -0.312 0.000 0.961 218 S CB 2.015 65.158 63.200 -0.095 0.000 1.062 218 S HN 0.402 nan 8.310 nan 0.000 0.483 219 V N 1.746 121.551 119.914 -0.182 0.000 2.487 219 V HA 0.776 4.896 4.120 0.000 0.000 0.298 219 V C 0.344 176.430 176.094 -0.012 0.000 1.028 219 V CA -0.575 61.599 62.300 -0.210 0.000 0.860 219 V CB 1.637 33.297 31.823 -0.271 0.000 0.991 219 V HN 0.979 nan 8.190 nan 0.000 0.427 220 G N 2.865 111.561 108.800 -0.174 0.000 2.478 220 G HA2 0.479 4.439 3.960 0.000 0.000 0.317 220 G HA3 0.479 4.439 3.960 0.000 0.000 0.317 220 G C -1.679 173.159 174.900 -0.104 0.000 1.259 220 G CA -0.560 44.405 45.100 -0.226 0.000 0.933 220 G HN 0.682 nan 8.290 nan 0.000 0.478 221 W N 4.072 125.277 121.300 -0.158 0.000 2.342 221 W HA 0.425 5.086 4.660 0.000 0.000 0.310 221 W C 1.283 177.759 176.519 -0.072 0.000 1.128 221 W CA -0.871 56.429 57.345 -0.075 0.000 1.322 221 W CB 1.175 30.660 29.460 0.042 0.000 1.251 221 W HN 0.539 nan 8.180 nan 0.000 0.439 222 T N 2.106 116.425 114.554 -0.392 0.000 3.252 222 T HA 0.125 4.475 4.350 0.000 0.000 0.250 222 T C 1.511 175.750 174.700 -0.768 0.000 1.123 222 T CA 0.168 61.990 62.100 -0.464 0.000 1.006 222 T CB -0.507 68.175 68.868 -0.311 0.000 0.992 222 T HN 1.032 nan 8.240 nan 0.000 0.547 223 G N 1.903 109.690 108.800 -1.689 0.000 2.425 223 G HA2 -0.228 3.733 3.960 0.000 0.000 0.290 223 G HA3 -0.228 3.733 3.960 0.000 0.000 0.290 223 G C 0.107 174.521 174.900 -0.810 0.000 0.863 223 G CA 0.625 44.459 45.100 -2.109 0.000 1.047 223 G HN 0.587 nan 8.290 nan 0.000 0.495 224 T N 1.513 115.784 114.554 -0.472 0.000 3.254 224 T HA 0.421 4.772 4.350 0.000 0.000 0.385 224 T C -2.117 172.517 174.700 -0.110 0.000 1.528 224 T CA -0.999 60.959 62.100 -0.235 0.000 1.212 224 T CB 1.389 70.147 68.868 -0.184 0.000 1.145 224 T HN 0.093 nan 8.240 nan 0.000 0.631 225 P HA -0.094 nan 4.420 nan 0.000 0.247 225 P C -0.281 177.025 177.300 0.010 0.000 1.115 225 P CA 0.332 63.444 63.100 0.020 0.000 0.799 225 P CB -0.051 31.662 31.700 0.021 0.000 0.721 226 V N 3.903 123.835 119.914 0.030 0.000 2.455 226 V HA 0.051 4.172 4.120 0.000 0.000 0.273 226 V C 1.099 177.210 176.094 0.029 0.000 1.045 226 V CA 0.123 62.438 62.300 0.025 0.000 0.976 226 V CB 0.843 32.689 31.823 0.039 0.000 0.993 226 V HN 0.554 nan 8.190 nan 0.000 0.475 227 S N 2.121 117.833 115.700 0.021 0.000 4.069 227 S HA 0.006 4.476 4.470 0.000 0.000 0.192 227 S C 1.395 176.012 174.600 0.028 0.000 1.441 227 S CA -0.103 58.110 58.200 0.022 0.000 0.994 227 S CB -0.294 62.915 63.200 0.014 0.000 1.456 227 S HN 0.796 nan 8.310 nan 0.000 0.458 228 T N 2.842 117.417 114.554 0.035 0.000 2.668 228 T HA -0.257 4.094 4.350 0.000 0.000 0.265 228 T C 2.093 176.817 174.700 0.039 0.000 1.041 228 T CA 2.221 64.346 62.100 0.041 0.000 1.160 228 T CB -1.227 67.664 68.868 0.038 0.000 0.857 228 T HN 0.769 nan 8.240 nan 0.000 0.455 229 G N 1.256 110.073 108.800 0.028 0.000 2.507 229 G HA2 -0.323 3.638 3.960 0.000 0.000 0.221 229 G HA3 -0.323 3.638 3.960 0.000 0.000 0.221 229 G C 1.353 176.269 174.900 0.026 0.000 1.119 229 G CA 1.524 46.636 45.100 0.021 0.000 0.751 229 G HN 0.560 nan 8.290 nan 0.000 0.574 230 K N -0.667 119.750 120.400 0.029 0.000 2.065 230 K HA 0.160 4.480 4.320 0.000 0.000 0.211 230 K C 2.374 178.999 176.600 0.041 0.000 1.025 230 K CA 0.333 56.637 56.287 0.029 0.000 0.948 230 K CB -0.451 32.059 32.500 0.017 0.000 0.798 230 K HN 0.075 nan 8.250 nan 0.000 0.450 231 L N 1.818 123.066 121.223 0.042 0.000 2.026 231 L HA -0.282 4.058 4.340 0.000 0.000 0.231 231 L C 2.238 179.169 176.870 0.102 0.000 1.095 231 L CA 1.914 56.787 54.840 0.055 0.000 0.810 231 L CB -0.756 41.347 42.059 0.074 0.000 0.909 231 L HN 0.211 nan 8.230 nan 0.000 0.444 232 V N -0.575 119.428 119.914 0.148 0.000 2.343 232 V HA -0.269 3.851 4.120 0.000 0.000 0.247 232 V C 2.649 178.844 176.094 0.168 0.000 1.051 232 V CA 1.778 64.210 62.300 0.221 0.000 1.036 232 V CB -1.124 30.785 31.823 0.143 0.000 0.654 232 V HN 0.769 nan 8.190 nan 0.000 0.451 233 S N 0.162 115.926 115.700 0.107 0.000 2.399 233 S HA -0.285 4.185 4.470 0.000 0.000 0.231 233 S C 1.886 176.570 174.600 0.140 0.000 1.022 233 S CA 1.513 59.783 58.200 0.117 0.000 0.983 233 S CB -0.517 62.722 63.200 0.066 0.000 0.803 233 S HN 0.705 nan 8.310 nan 0.000 0.480 234 Q N 0.307 120.158 119.800 0.085 0.000 2.170 234 Q HA 0.033 4.373 4.340 0.000 0.000 0.203 234 Q C 1.965 178.004 176.000 0.065 0.000 0.976 234 Q CA 1.170 57.004 55.803 0.052 0.000 0.858 234 Q CB -0.288 28.452 28.738 0.004 0.000 0.907 234 Q HN 0.530 nan 8.270 nan 0.000 0.433 235 I N -0.253 120.360 120.570 0.072 0.000 2.406 235 I HA -0.175 3.995 4.170 0.000 0.000 0.249 235 I C 2.227 178.416 176.117 0.119 0.000 1.122 235 I CA 1.313 62.662 61.300 0.082 0.000 1.431 235 I CB -1.221 36.788 38.000 0.014 0.000 1.087 235 I HN 0.256 nan 8.210 nan 0.000 0.424 236 H N 1.990 121.077 119.070 0.030 0.000 2.319 236 H HA -0.127 4.429 4.556 0.000 0.000 0.299 236 H C 2.173 177.461 175.328 -0.066 0.000 1.092 236 H CA 2.291 58.325 56.048 -0.025 0.000 1.302 236 H CB 0.094 29.861 29.762 0.008 0.000 1.373 236 H HN 0.249 nan 8.280 nan 0.000 0.497 237 A N -0.133 122.652 122.820 -0.059 0.000 1.929 237 A HA -0.086 4.234 4.320 0.000 0.000 0.216 237 A C 2.339 179.857 177.584 -0.109 0.000 1.176 237 A CA 1.163 53.129 52.037 -0.120 0.000 0.628 237 A CB -1.146 17.852 19.000 -0.003 0.000 0.816 237 A HN 0.555 nan 8.150 nan 0.000 0.444 238 F N 1.216 121.064 119.950 -0.170 0.000 2.095 238 F HA -0.201 4.326 4.527 0.000 0.000 0.298 238 F C 2.102 177.757 175.800 -0.242 0.000 1.104 238 F CA 2.232 60.135 58.000 -0.163 0.000 1.232 238 F CB -0.436 38.482 39.000 -0.137 0.000 0.987 238 F HN 0.272 nan 8.300 nan 0.000 0.475 239 K N 0.580 120.618 120.400 -0.604 0.000 1.990 239 K HA -0.290 4.030 4.320 0.000 0.000 0.225 239 K C 1.034 177.258 176.600 -0.626 0.000 1.053 239 K CA 2.251 57.952 56.287 -0.978 0.000 0.982 239 K CB -0.852 31.016 32.500 -1.053 0.000 0.734 239 K HN 0.576 nan 8.250 nan 0.000 0.448 240 Q N 0.143 119.666 119.800 -0.461 0.000 3.151 240 Q HA -0.001 4.339 4.340 0.000 0.000 0.277 240 Q C -0.068 175.779 176.000 -0.255 0.000 1.343 240 Q CA 0.326 55.945 55.803 -0.306 0.000 0.925 240 Q CB 0.877 29.453 28.738 -0.271 0.000 1.771 240 Q HN 0.408 nan 8.270 nan 0.000 0.514 241 E N 0.513 120.536 120.200 -0.295 0.000 2.447 241 E HA -0.019 4.332 4.350 0.000 0.000 0.244 241 E C -0.689 175.771 176.600 -0.233 0.000 1.098 241 E CA 0.262 56.531 56.400 -0.219 0.000 1.724 241 E CB 0.043 29.636 29.700 -0.179 0.000 3.247 241 E HN 0.294 nan 8.360 nan 0.000 1.055 242 D N 0.680 120.825 120.400 -0.425 0.000 2.795 242 D HA 0.277 4.917 4.640 0.000 0.000 0.335 242 D C 0.106 176.235 176.300 -0.285 0.000 1.262 242 D CA 0.148 53.946 54.000 -0.336 0.000 0.885 242 D CB 0.381 40.964 40.800 -0.362 0.000 1.047 242 D HN 0.084 nan 8.370 nan 0.000 0.500 243 S N 0.758 116.359 115.700 -0.164 0.000 2.389 243 S HA -0.259 4.211 4.470 0.000 0.000 0.231 243 S C 1.782 176.403 174.600 0.035 0.000 1.052 243 S CA 1.333 59.504 58.200 -0.048 0.000 1.053 243 S CB 0.218 63.403 63.200 -0.026 0.000 0.886 243 S HN 0.471 nan 8.310 nan 0.000 0.456 244 K N 1.226 121.639 120.400 0.022 0.000 1.978 244 K HA -0.097 4.223 4.320 0.000 0.000 0.214 244 K C 1.973 178.654 176.600 0.136 0.000 1.049 244 K CA 1.790 58.115 56.287 0.063 0.000 0.939 244 K CB -0.351 32.170 32.500 0.035 0.000 0.721 244 K HN 0.216 nan 8.250 nan 0.000 0.441 245 N N -0.294 118.495 118.700 0.149 0.000 2.223 245 N HA -0.178 4.562 4.740 0.000 0.000 0.185 245 N C 1.555 177.308 175.510 0.404 0.000 1.016 245 N CA 1.050 54.279 53.050 0.299 0.000 0.863 245 N CB -0.216 38.516 38.487 0.409 0.000 0.983 245 N HN 0.228 nan 8.380 nan 0.000 0.429 246 Y N 1.059 121.429 120.300 0.117 0.000 2.206 246 Y HA -0.079 4.471 4.550 0.000 0.000 0.292 246 Y C 2.421 178.454 175.900 0.221 0.000 1.123 246 Y CA 1.293 59.496 58.100 0.172 0.000 1.142 246 Y CB -0.404 38.004 38.460 -0.087 0.000 1.006 246 Y HN -0.020 nan 8.280 nan 0.000 0.518 247 Q N -0.664 119.238 119.800 0.171 0.000 2.226 247 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 247 Q C 2.028 178.077 176.000 0.082 0.000 0.975 247 Q CA 2.073 57.923 55.803 0.080 0.000 0.866 247 Q CB -0.579 28.225 28.738 0.110 0.000 0.915 247 Q HN 0.687 nan 8.270 nan 0.000 0.440 248 H N -0.826 118.286 119.070 0.070 0.000 2.326 248 H HA -0.109 4.447 4.556 0.000 0.000 0.301 248 H C 1.476 176.850 175.328 0.076 0.000 1.081 248 H CA 1.847 57.939 56.048 0.073 0.000 1.334 248 H CB -0.633 29.192 29.762 0.105 0.000 1.385 248 H HN 0.355 nan 8.280 nan 0.000 0.504 249 F N 0.981 120.828 119.950 -0.173 0.000 2.046 249 F HA -0.199 4.328 4.527 0.000 0.000 0.297 249 F C 2.080 177.738 175.800 -0.236 0.000 1.123 249 F CA 1.819 59.675 58.000 -0.239 0.000 1.199 249 F CB -0.844 38.063 39.000 -0.156 0.000 0.972 249 F HN 0.208 nan 8.300 nan 0.000 0.474 250 L N -0.301 120.653 121.223 -0.448 0.000 1.990 250 L HA -0.297 4.043 4.340 0.000 0.000 0.213 250 L C 2.403 179.122 176.870 -0.251 0.000 1.072 250 L CA 2.091 56.679 54.840 -0.420 0.000 0.755 250 L CB -1.585 40.342 42.059 -0.220 0.000 0.889 250 L HN 0.198 nan 8.230 nan 0.000 0.432 251 T N -0.941 113.516 114.554 -0.162 0.000 2.665 251 T HA -0.261 4.090 4.350 0.000 0.000 0.268 251 T C 2.064 176.662 174.700 -0.170 0.000 1.035 251 T CA 1.720 63.752 62.100 -0.114 0.000 1.151 251 T CB -0.224 68.620 68.868 -0.040 0.000 0.862 251 T HN 0.133 nan 8.240 nan 0.000 0.438 252 R N 1.765 122.107 120.500 -0.264 0.000 2.073 252 R HA -0.008 4.332 4.340 0.000 0.000 0.234 252 R C 2.348 178.507 176.300 -0.234 0.000 1.134 252 R CA 1.382 57.334 56.100 -0.247 0.000 0.952 252 R CB -0.813 29.281 30.300 -0.344 0.000 0.850 252 R HN 0.394 nan 8.270 nan 0.000 0.433 253 N N 0.451 118.929 118.700 -0.370 0.000 2.149 253 N HA -0.195 4.545 4.740 0.000 0.000 0.188 253 N C 0.831 176.223 175.510 -0.196 0.000 1.019 253 N CA 1.615 54.457 53.050 -0.346 0.000 0.857 253 N CB -0.229 37.882 38.487 -0.626 0.000 0.997 253 N HN 0.292 nan 8.380 nan 0.000 0.426 254 N N 1.148 119.739 118.700 -0.183 0.000 2.188 254 N HA -0.107 4.634 4.740 0.000 0.000 0.184 254 N C 1.469 176.911 175.510 -0.114 0.000 1.018 254 N CA 0.900 53.859 53.050 -0.152 0.000 0.858 254 N CB -0.271 38.108 38.487 -0.179 0.000 0.989 254 N HN 0.544 nan 8.380 nan 0.000 0.426 255 E N 0.885 121.023 120.200 -0.104 0.000 2.031 255 E HA -0.049 4.302 4.350 0.000 0.000 0.193 255 E C 0.996 177.563 176.600 -0.056 0.000 0.994 255 E CA 0.462 56.820 56.400 -0.071 0.000 0.800 255 E CB 0.002 29.666 29.700 -0.059 0.000 0.752 255 E HN 0.277 nan 8.360 nan 0.000 0.447 259 Q N 1.059 120.840 119.800 -0.031 0.000 2.020 259 Q HA -0.009 4.332 4.340 0.000 0.000 0.198 259 Q C 2.026 178.016 176.000 -0.016 0.000 0.974 259 Q CA 1.760 57.550 55.803 -0.022 0.000 0.829 259 Q CB 0.025 28.755 28.738 -0.013 0.000 0.894 259 Q HN 0.372 nan 8.270 nan 0.000 0.433 260 I N 0.762 121.337 120.570 0.009 0.000 2.335 260 I HA -0.281 3.890 4.170 0.000 0.000 0.251 260 I C 1.958 178.153 176.117 0.129 0.000 1.129 260 I CA 1.040 62.381 61.300 0.068 0.000 1.402 260 I CB 0.098 38.170 38.000 0.121 0.000 1.069 260 I HN 0.219 nan 8.210 nan 0.000 0.424 261 I N 0.145 120.708 120.570 -0.011 0.000 2.252 261 I HA -0.307 3.864 4.170 0.000 0.000 0.245 261 I C 2.523 178.500 176.117 -0.234 0.000 1.102 261 I CA 1.253 62.449 61.300 -0.174 0.000 1.385 261 I CB -0.386 37.454 38.000 -0.268 0.000 1.064 261 I HN 0.378 nan 8.210 nan 0.000 0.414 262 Q N 1.102 120.836 119.800 -0.110 0.000 2.124 262 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 262 Q C 2.311 178.301 176.000 -0.016 0.000 0.977 262 Q CA 1.734 57.517 55.803 -0.033 0.000 0.850 262 Q CB -0.045 28.687 28.738 -0.010 0.000 0.901 262 Q HN 0.536 nan 8.270 nan 0.000 0.429 263 A N 0.036 122.827 122.820 -0.048 0.000 1.908 263 A HA -0.180 4.141 4.320 0.000 0.000 0.218 263 A C 1.724 179.195 177.584 -0.189 0.000 1.181 263 A CA 1.241 53.195 52.037 -0.138 0.000 0.627 263 A CB -0.858 18.018 19.000 -0.207 0.000 0.818 263 A HN 0.481 nan 8.150 nan 0.000 0.445 264 F N -0.673 119.161 119.950 -0.193 0.000 2.113 264 F HA -0.110 4.417 4.527 0.000 0.000 0.297 264 F C 2.429 178.205 175.800 -0.040 0.000 1.103 264 F CA 2.010 59.907 58.000 -0.172 0.000 1.248 264 F CB -0.558 38.325 39.000 -0.196 0.000 0.999 264 F HN 0.362 nan 8.300 nan 0.000 0.475 265 H N -1.716 117.415 119.070 0.102 0.000 2.456 265 H HA -0.118 4.438 4.556 0.000 0.000 0.296 265 H C 1.883 177.201 175.328 -0.017 0.000 1.079 265 H CA 1.436 57.502 56.048 0.030 0.000 1.322 265 H CB -0.041 29.731 29.762 0.017 0.000 1.388 265 H HN 0.266 nan 8.280 nan 0.000 0.538 266 T N -2.250 112.352 114.554 0.079 0.000 3.054 266 T HA 0.146 4.496 4.350 0.000 0.000 0.255 266 T C 0.585 175.250 174.700 -0.058 0.000 1.035 266 T CA -0.388 61.713 62.100 0.003 0.000 0.941 266 T CB 0.185 69.049 68.868 -0.007 0.000 1.026 266 T HN 0.188 nan 8.240 nan 0.000 0.533 267 K N 1.536 121.874 120.400 -0.103 0.000 3.035 267 K HA -0.152 4.168 4.320 0.000 0.000 0.262 267 K C -0.620 175.864 176.600 -0.194 0.000 1.024 267 K CA 0.750 56.927 56.287 -0.182 0.000 0.748 267 K CB -1.405 31.015 32.500 -0.133 0.000 1.247 267 K HN 0.468 nan 8.250 nan 0.000 0.482 268 D N 1.327 121.611 120.400 -0.194 0.000 2.422 268 D HA 0.062 4.702 4.640 0.000 0.000 0.227 268 D C 0.813 176.954 176.300 -0.266 0.000 1.190 268 D CA 0.132 54.028 54.000 -0.173 0.000 0.905 268 D CB 0.593 41.320 40.800 -0.122 0.000 1.034 268 D HN 0.233 nan 8.370 nan 0.000 0.507 269 E N 1.941 121.979 120.200 -0.270 0.000 2.110 269 E HA -0.172 4.178 4.350 0.000 0.000 0.193 269 E C 1.289 177.638 176.600 -0.419 0.000 0.988 269 E CA 0.862 57.010 56.400 -0.419 0.000 0.804 269 E CB 0.392 29.943 29.700 -0.248 0.000 0.745 269 E HN 0.478 nan 8.360 nan 0.000 0.458 270 E N 0.486 120.626 120.200 -0.100 0.000 2.107 270 E HA -0.139 4.212 4.350 0.000 0.000 0.191 270 E C 2.096 178.691 176.600 -0.009 0.000 0.982 270 E CA 0.445 56.890 56.400 0.075 0.000 0.809 270 E CB -0.139 29.609 29.700 0.079 0.000 0.756 270 E HN 0.168 nan 8.360 nan 0.000 0.459 271 L N 1.004 122.173 121.223 -0.090 0.000 2.201 271 L HA -0.090 4.250 4.340 0.000 0.000 0.212 271 L C 2.127 178.921 176.870 -0.127 0.000 1.105 271 L CA 0.985 55.777 54.840 -0.080 0.000 0.775 271 L CB -0.476 41.533 42.059 -0.084 0.000 0.913 271 L HN 0.083 nan 8.230 nan 0.000 0.440 272 L N -1.492 119.560 121.223 -0.285 0.000 2.027 272 L HA -0.162 4.178 4.340 0.000 0.000 0.206 272 L C 2.241 178.970 176.870 -0.235 0.000 1.074 272 L CA 1.789 56.396 54.840 -0.389 0.000 0.745 272 L CB -0.932 40.671 42.059 -0.759 0.000 0.898 272 L HN 0.256 nan 8.230 nan 0.000 0.433 273 Y N 0.306 120.565 120.300 -0.068 0.000 2.145 273 Y HA -0.224 4.327 4.550 0.000 0.000 0.286 273 Y C 3.052 178.976 175.900 0.039 0.000 1.145 273 Y CA 1.535 59.645 58.100 0.016 0.000 1.148 273 Y CB -1.513 36.956 38.460 0.014 0.000 0.981 273 Y HN 0.451 nan 8.280 nan 0.000 0.507 274 S N -1.126 114.677 115.700 0.171 0.000 2.368 274 S HA -0.204 4.266 4.470 0.000 0.000 0.225 274 S C 2.156 176.809 174.600 0.089 0.000 1.030 274 S CA 1.476 59.742 58.200 0.111 0.000 0.999 274 S CB -0.963 62.280 63.200 0.072 0.000 0.844 274 S HN 0.351 nan 8.310 nan 0.000 0.459 275 S N 1.894 117.632 115.700 0.063 0.000 2.368 275 S HA 0.058 4.528 4.470 0.000 0.000 0.225 275 S C 1.844 176.507 174.600 0.105 0.000 1.030 275 S CA 1.203 59.440 58.200 0.061 0.000 0.999 275 S CB -0.464 62.757 63.200 0.034 0.000 0.844 275 S HN 0.407 nan 8.310 nan 0.000 0.459 276 I N 1.911 122.568 120.570 0.146 0.000 2.226 276 I HA -0.153 4.017 4.170 0.000 0.000 0.245 276 I C 2.149 178.372 176.117 0.178 0.000 1.100 276 I CA 1.457 62.881 61.300 0.207 0.000 1.374 276 I CB -1.009 37.178 38.000 0.312 0.000 1.057 276 I HN 0.315 nan 8.210 nan 0.000 0.413 277 K N 0.612 121.108 120.400 0.161 0.000 2.057 277 K HA -0.185 4.135 4.320 0.000 0.000 0.207 277 K C 1.974 178.638 176.600 0.106 0.000 1.049 277 K CA 1.359 57.725 56.287 0.131 0.000 0.931 277 K CB -0.130 32.440 32.500 0.117 0.000 0.714 277 K HN 0.393 nan 8.250 nan 0.000 0.440 278 E N 0.664 120.920 120.200 0.094 0.000 2.077 278 E HA -0.203 4.147 4.350 0.000 0.000 0.193 278 E C 1.883 178.534 176.600 0.085 0.000 0.989 278 E CA 1.099 57.545 56.400 0.076 0.000 0.800 278 E CB -0.124 29.610 29.700 0.056 0.000 0.746 278 E HN 0.225 nan 8.360 nan 0.000 0.452 279 N N 1.269 120.028 118.700 0.099 0.000 2.188 279 N HA -0.175 4.566 4.740 0.000 0.000 0.184 279 N C 1.697 177.292 175.510 0.142 0.000 1.018 279 N CA 0.989 54.108 53.050 0.116 0.000 0.858 279 N CB -0.021 38.544 38.487 0.129 0.000 0.989 279 N HN -0.003 nan 8.380 nan 0.000 0.426 280 R N -0.025 120.555 120.500 0.132 0.000 2.115 280 R HA -0.017 4.324 4.340 0.000 0.000 0.230 280 R C 1.529 177.888 176.300 0.098 0.000 1.111 280 R CA 0.822 56.993 56.100 0.120 0.000 0.976 280 R CB 0.047 30.415 30.300 0.113 0.000 0.870 280 R HN 0.167 nan 8.270 nan 0.000 0.445 281 R N 1.082 121.639 120.500 0.094 0.000 2.057 281 R HA -0.090 4.250 4.340 0.000 0.000 0.229 281 R C 2.420 178.774 176.300 0.091 0.000 1.136 281 R CA 1.571 57.719 56.100 0.079 0.000 0.952 281 R CB -1.008 29.337 30.300 0.074 0.000 0.848 281 R HN 0.464 nan 8.270 nan 0.000 0.430 282 I N -1.197 119.447 120.570 0.123 0.000 2.530 282 I HA -0.196 3.974 4.170 0.000 0.000 0.257 282 I C 1.878 178.108 176.117 0.187 0.000 1.179 282 I CA 1.441 62.847 61.300 0.178 0.000 1.440 282 I CB -0.413 37.712 38.000 0.207 0.000 1.087 282 I HN -0.025 nan 8.210 nan 0.000 0.440 283 L N 0.340 121.654 121.223 0.152 0.000 2.131 283 L HA -0.089 4.251 4.340 0.000 0.000 0.206 283 L C 2.815 179.647 176.870 -0.063 0.000 1.087 283 L CA 1.130 55.995 54.840 0.042 0.000 0.767 283 L CB -0.506 41.620 42.059 0.111 0.000 0.917 283 L HN 0.314 nan 8.230 nan 0.000 0.441 284 Q N -0.172 119.621 119.800 -0.012 0.000 2.079 284 Q HA -0.233 4.107 4.340 0.000 0.000 0.200 284 Q C 2.030 177.992 176.000 -0.063 0.000 0.974 284 Q CA 1.367 57.148 55.803 -0.038 0.000 0.840 284 Q CB -0.040 28.696 28.738 -0.004 0.000 0.898 284 Q HN 0.460 nan 8.270 nan 0.000 0.430 285 E N 0.576 120.762 120.200 -0.023 0.000 2.058 285 E HA -0.222 4.128 4.350 0.000 0.000 0.194 285 E C 1.963 178.505 176.600 -0.097 0.000 0.997 285 E CA 0.867 57.258 56.400 -0.014 0.000 0.801 285 E CB -0.047 29.697 29.700 0.072 0.000 0.746 285 E HN 0.149 nan 8.360 nan 0.000 0.450 286 L N 0.396 121.518 121.223 -0.168 0.000 1.971 286 L HA -0.156 4.184 4.340 0.000 0.000 0.215 286 L C 2.224 178.812 176.870 -0.470 0.000 1.072 286 L CA 2.603 57.219 54.840 -0.373 0.000 0.758 286 L CB -1.081 40.567 42.059 -0.686 0.000 0.889 286 L HN 0.185 nan 8.230 nan 0.000 0.433 287 G N -2.165 106.402 108.800 -0.388 0.000 2.440 287 G HA2 -0.253 3.708 3.960 0.000 0.000 0.218 287 G HA3 -0.253 3.708 3.960 0.000 0.000 0.218 287 G C 1.370 176.099 174.900 -0.284 0.000 1.154 287 G CA 1.250 46.140 45.100 -0.350 0.000 0.767 287 G HN 0.480 nan 8.290 nan 0.000 0.552 288 T N 1.545 115.976 114.554 -0.206 0.000 2.502 288 T HA -0.148 4.202 4.350 0.000 0.000 0.258 288 T C 1.923 176.520 174.700 -0.171 0.000 1.146 288 T CA 1.700 63.712 62.100 -0.146 0.000 1.208 288 T CB -0.329 68.487 68.868 -0.087 0.000 0.864 288 T HN 0.583 nan 8.240 nan 0.000 0.402 289 K N 1.712 122.012 120.400 -0.167 0.000 2.914 289 K HA 0.358 4.679 4.320 0.000 0.000 0.246 289 K C 0.752 177.158 176.600 -0.323 0.000 0.949 289 K CA 0.444 56.649 56.287 -0.137 0.000 1.136 289 K CB -0.090 32.398 32.500 -0.019 0.000 0.976 289 K HN 0.330 nan 8.250 nan 0.000 0.473 290 A N 0.311 122.866 122.820 -0.442 0.000 2.733 290 A HA 0.373 4.694 4.320 0.000 0.000 0.232 290 A C 1.020 178.424 177.584 -0.300 0.000 1.251 290 A CA 0.056 51.715 52.037 -0.629 0.000 1.015 290 A CB 0.313 18.607 19.000 -1.176 0.000 1.291 290 A HN 0.465 nan 8.150 nan 0.000 0.595 291 G N -0.033 108.643 108.800 -0.206 0.000 2.305 291 G HA2 -0.101 3.859 3.960 0.000 0.000 0.287 291 G HA3 -0.101 3.859 3.960 0.000 0.000 0.287 291 G C 0.008 174.828 174.900 -0.134 0.000 1.036 291 G CA 0.618 45.640 45.100 -0.130 0.000 0.887 291 G HN 1.161 nan 8.290 nan 0.000 0.505 292 V N -0.696 119.113 119.914 -0.176 0.000 2.864 292 V HA 0.643 4.763 4.120 0.000 0.000 0.314 292 V C 0.174 176.187 176.094 -0.135 0.000 1.073 292 V CA -0.835 61.371 62.300 -0.156 0.000 0.956 292 V CB 2.244 33.939 31.823 -0.212 0.000 1.023 292 V HN 0.316 nan 8.190 nan 0.000 0.435 293 N N 1.541 120.182 118.700 -0.098 0.000 3.012 293 N HA 0.394 5.134 4.740 0.000 0.000 0.270 293 N C 0.690 176.161 175.510 -0.064 0.000 1.469 293 N CA -0.191 52.812 53.050 -0.079 0.000 0.928 293 N CB 0.146 38.597 38.487 -0.060 0.000 1.219 293 N HN 0.656 nan 8.380 nan 0.000 0.492 294 I N -0.492 120.030 120.570 -0.081 0.000 2.142 294 I HA -0.146 4.024 4.170 0.000 0.000 0.240 294 I C 0.934 177.041 176.117 -0.017 0.000 1.078 294 I CA 0.998 62.276 61.300 -0.036 0.000 1.343 294 I CB 0.039 38.002 38.000 -0.060 0.000 1.046 294 I HN 0.504 nan 8.210 nan 0.000 0.405 295 E N 1.975 122.156 120.200 -0.033 0.000 2.044 295 E HA 0.114 4.464 4.350 0.000 0.000 0.282 295 E C 0.201 176.775 176.600 -0.043 0.000 1.031 295 E CA -0.350 56.032 56.400 -0.030 0.000 0.824 295 E CB 0.602 30.289 29.700 -0.021 0.000 1.076 295 E HN 0.262 nan 8.360 nan 0.000 0.395 296 T N 1.117 115.640 114.554 -0.052 0.000 2.715 296 T HA 0.076 4.426 4.350 0.000 0.000 0.320 296 T C 1.312 175.976 174.700 -0.061 0.000 1.046 296 T CA -0.148 61.916 62.100 -0.060 0.000 0.983 296 T CB 0.888 69.712 68.868 -0.074 0.000 1.183 296 T HN 0.297 nan 8.240 nan 0.000 0.522 297 S N 0.019 115.682 115.700 -0.062 0.000 2.345 297 S HA -0.048 4.422 4.470 0.000 0.000 0.220 297 S C 1.935 176.494 174.600 -0.068 0.000 1.031 297 S CA 0.755 58.922 58.200 -0.055 0.000 0.996 297 S CB -0.704 62.465 63.200 -0.050 0.000 0.882 297 S HN 0.528 nan 8.310 nan 0.000 0.445 298 L N 1.931 123.099 121.223 -0.091 0.000 2.042 298 L HA -0.012 4.328 4.340 0.000 0.000 0.210 298 L C 2.005 178.787 176.870 -0.148 0.000 1.076 298 L CA 1.501 56.268 54.840 -0.121 0.000 0.749 298 L CB -0.681 41.287 42.059 -0.152 0.000 0.893 298 L HN 0.289 nan 8.230 nan 0.000 0.432 299 L N -0.756 120.387 121.223 -0.133 0.000 2.017 299 L HA -0.256 4.085 4.340 0.000 0.000 0.208 299 L C 2.618 179.433 176.870 -0.091 0.000 1.073 299 L CA 1.674 56.435 54.840 -0.131 0.000 0.745 299 L CB -0.678 41.327 42.059 -0.091 0.000 0.894 299 L HN 0.312 nan 8.230 nan 0.000 0.432 300 K N 0.650 121.015 120.400 -0.059 0.000 2.044 300 K HA -0.245 4.075 4.320 0.000 0.000 0.210 300 K C 1.884 178.475 176.600 -0.015 0.000 1.049 300 K CA 1.904 58.175 56.287 -0.028 0.000 0.927 300 K CB -0.013 32.473 32.500 -0.023 0.000 0.713 300 K HN 0.360 nan 8.250 nan 0.000 0.443 301 E N 0.798 120.980 120.200 -0.030 0.000 2.072 301 E HA -0.173 4.177 4.350 0.000 0.000 0.191 301 E C 2.098 178.712 176.600 0.023 0.000 0.985 301 E CA 1.021 57.422 56.400 0.000 0.000 0.801 301 E CB -0.126 29.567 29.700 -0.011 0.000 0.750 301 E HN 0.326 nan 8.360 nan 0.000 0.452 302 L N 0.640 121.798 121.223 -0.109 0.000 2.042 302 L HA -0.212 4.128 4.340 0.000 0.000 0.210 302 L C 2.323 179.252 176.870 0.099 0.000 1.076 302 L CA 1.574 56.265 54.840 -0.248 0.000 0.749 302 L CB -0.199 41.490 42.059 -0.616 0.000 0.893 302 L HN 0.114 nan 8.230 nan 0.000 0.432 303 A N -0.537 122.308 122.820 0.042 0.000 1.897 303 A HA -0.195 4.125 4.320 0.000 0.000 0.215 303 A C 1.924 179.584 177.584 0.127 0.000 1.181 303 A CA 1.657 53.755 52.037 0.102 0.000 0.620 303 A CB -0.615 18.421 19.000 0.059 0.000 0.821 303 A HN 0.528 nan 8.150 nan 0.000 0.443 304 D N 0.375 120.833 120.400 0.096 0.000 2.117 304 D HA -0.130 4.510 4.640 0.000 0.000 0.197 304 D C 2.384 178.747 176.300 0.105 0.000 0.987 304 D CA 1.849 55.899 54.000 0.083 0.000 0.829 304 D CB -0.402 40.432 40.800 0.057 0.000 0.961 304 D HN 0.579 nan 8.370 nan 0.000 0.460 305 S N 0.495 116.294 115.700 0.165 0.000 2.474 305 S HA 0.034 4.504 4.470 0.000 0.000 0.235 305 S C 1.988 176.667 174.600 0.131 0.000 0.997 305 S CA 0.847 59.148 58.200 0.168 0.000 0.949 305 S CB 0.037 63.411 63.200 0.289 0.000 0.766 305 S HN 0.231 nan 8.310 nan 0.000 0.517 306 A N 1.500 124.439 122.820 0.199 0.000 2.021 306 A HA 0.172 4.492 4.320 0.000 0.000 0.216 306 A C 2.097 179.719 177.584 0.064 0.000 1.163 306 A CA 0.758 52.877 52.037 0.137 0.000 0.676 306 A CB -0.250 18.905 19.000 0.259 0.000 0.818 306 A HN 0.604 nan 8.150 nan 0.000 0.453 307 E N 0.362 120.603 120.200 0.068 0.000 2.086 307 E HA -0.034 4.316 4.350 0.000 0.000 0.190 307 E C 0.248 176.843 176.600 -0.009 0.000 0.975 307 E CA -0.014 56.403 56.400 0.028 0.000 0.813 307 E CB -0.109 29.619 29.700 0.047 0.000 0.768 307 E HN 0.494 nan 8.360 nan 0.000 0.457 311 G N 0.376 109.032 108.800 -0.239 0.000 2.783 311 G HA2 0.767 4.727 3.960 0.000 0.000 0.182 311 G HA3 0.767 4.727 3.960 0.000 0.000 0.182 311 G C -0.039 174.825 174.900 -0.060 0.000 1.516 311 G CA 0.447 45.373 45.100 -0.290 0.000 1.079 311 G HN 1.403 nan 8.290 nan 0.000 0.573 312 A N -2.620 120.324 122.820 0.206 0.000 2.594 312 A HA 0.854 5.175 4.320 0.000 0.000 0.295 312 A C -0.295 177.463 177.584 0.290 0.000 1.071 312 A CA 0.197 52.395 52.037 0.268 0.000 0.685 312 A CB 1.482 20.715 19.000 0.388 0.000 1.285 312 A HN 1.971 nan 8.150 nan 0.000 0.405 313 G N -0.135 108.805 108.800 0.232 0.000 2.649 313 G HA2 0.835 4.796 3.960 0.000 0.000 0.290 313 G HA3 0.835 4.796 3.960 0.000 0.000 0.290 313 G C -1.289 173.706 174.900 0.160 0.000 1.426 313 G CA -0.141 45.081 45.100 0.204 0.000 0.794 313 G HN 1.428 nan 8.290 nan 0.000 0.483 314 K N -1.661 118.810 120.400 0.117 0.000 2.736 314 K HA 0.536 4.857 4.320 0.000 0.000 0.290 314 K C -0.443 176.191 176.600 0.056 0.000 1.033 314 K CA -0.769 55.575 56.287 0.095 0.000 0.852 314 K CB 0.639 33.222 32.500 0.139 0.000 1.494 314 K HN 1.036 nan 8.250 nan 0.000 0.378 315 S N 0.232 115.961 115.700 0.048 0.000 2.572 315 S HA 0.137 4.608 4.470 0.000 0.000 0.279 315 S C 0.032 174.676 174.600 0.074 0.000 1.341 315 S CA -0.484 57.735 58.200 0.032 0.000 1.043 315 S CB 1.106 64.328 63.200 0.037 0.000 0.887 315 S HN 0.583 nan 8.310 nan 0.000 0.516 316 S N 2.159 117.899 115.700 0.066 0.000 2.528 316 S HA 0.653 5.123 4.470 0.000 0.000 0.303 316 S C 0.470 175.144 174.600 0.122 0.000 1.123 316 S CA 0.362 58.629 58.200 0.111 0.000 1.138 316 S CB -0.912 62.342 63.200 0.091 0.000 0.984 316 S HN 1.782 nan 8.310 nan 0.000 0.474 317 G N 3.187 112.052 108.800 0.109 0.000 2.295 317 G HA2 -0.172 3.788 3.960 0.000 0.000 0.195 317 G HA3 -0.172 3.788 3.960 0.000 0.000 0.195 317 G C 0.802 175.647 174.900 -0.091 0.000 1.269 317 G CA 0.200 45.313 45.100 0.022 0.000 1.170 317 G HN 1.340 nan 8.290 nan 0.000 0.511 318 S N 0.008 115.647 115.700 -0.103 0.000 2.406 318 S HA 0.421 4.891 4.470 0.000 0.000 0.228 318 S C 2.009 176.723 174.600 0.191 0.000 1.020 318 S CA 1.679 59.847 58.200 -0.054 0.000 0.965 318 S CB -0.310 62.874 63.200 -0.026 0.000 0.798 318 S HN 2.838 nan 8.310 nan 0.000 0.488 319 G N 0.293 109.153 108.800 0.101 0.000 2.500 319 G HA2 0.379 4.339 3.960 0.000 0.000 0.209 319 G HA3 0.379 4.339 3.960 0.000 0.000 0.209 319 G C 0.488 175.412 174.900 0.041 0.000 1.283 319 G CA -0.029 45.117 45.100 0.077 0.000 0.960 319 G HN 1.696 nan 8.290 nan 0.000 0.528 320 G N -1.105 107.700 108.800 0.009 0.000 2.249 320 G HA2 0.461 4.421 3.960 0.000 0.000 0.273 320 G HA3 0.461 4.421 3.960 0.000 0.000 0.273 320 G C 1.707 176.588 174.900 -0.033 0.000 1.036 320 G CA 1.071 46.162 45.100 -0.015 0.000 0.824 320 G HN 3.161 nan 8.290 nan 0.000 0.504 321 G N -1.540 107.230 108.800 -0.049 0.000 2.331 321 G HA2 0.502 4.463 3.960 0.000 0.000 0.402 321 G HA3 0.502 4.463 3.960 0.000 0.000 0.402 321 G C -0.343 174.528 174.900 -0.049 0.000 1.275 321 G CA 0.312 45.358 45.100 -0.090 0.000 1.003 321 G HN 1.658 nan 8.290 nan 0.000 0.500 322 D N -1.976 118.379 120.400 -0.073 0.000 10.448 322 D HA -0.170 4.470 4.640 0.000 0.000 0.360 322 D C 1.102 177.481 176.300 0.131 0.000 3.024 322 D CA 1.154 55.242 54.000 0.146 0.000 2.424 322 D CB -0.948 39.990 40.800 0.229 0.000 1.149 322 D HN 1.390 nan 8.370 nan 0.000 1.024 323 C N 0.593 120.084 119.300 0.320 0.000 2.522 323 C HA 0.414 4.874 4.460 0.000 0.000 0.394 323 C C 1.401 176.388 174.990 -0.006 0.000 1.359 323 C CA 0.790 59.893 59.018 0.141 0.000 1.667 323 C CB -0.792 27.014 27.740 0.109 0.000 2.595 323 C HN 0.593 nan 8.230 nan 0.000 0.604 324 G N 1.891 110.620 108.800 -0.119 0.000 2.533 324 G HA2 0.796 4.756 3.960 0.000 0.000 0.304 324 G HA3 0.796 4.756 3.960 0.000 0.000 0.304 324 G C -1.042 173.737 174.900 -0.200 0.000 1.263 324 G CA -0.678 44.324 45.100 -0.162 0.000 0.964 324 G HN 1.005 nan 8.290 nan 0.000 0.479 325 I N -2.037 118.453 120.570 -0.133 0.000 2.934 325 I HA 0.964 5.134 4.170 0.000 0.000 0.306 325 I C -0.391 175.668 176.117 -0.097 0.000 1.110 325 I CA -1.414 59.745 61.300 -0.235 0.000 1.019 325 I CB 2.485 40.392 38.000 -0.155 0.000 1.227 325 I HN 0.856 nan 8.210 nan 0.000 0.434 326 A N 3.059 125.730 122.820 -0.247 0.000 2.594 326 A HA 0.830 5.150 4.320 0.000 0.000 0.295 326 A C -1.974 175.510 177.584 -0.165 0.000 1.071 326 A CA -0.393 51.630 52.037 -0.024 0.000 0.685 326 A CB 1.484 20.622 19.000 0.230 0.000 1.285 326 A HN 0.597 nan 8.150 nan 0.000 0.405 327 F N 1.020 121.140 119.950 0.282 0.000 2.493 327 F HA 0.642 5.169 4.527 0.000 0.000 0.329 327 F C 0.569 176.546 175.800 0.295 0.000 1.126 327 F CA -0.162 58.039 58.000 0.335 0.000 0.937 327 F CB 2.574 41.794 39.000 0.366 0.000 1.146 327 F HN 0.429 nan 8.300 nan 0.000 0.442 328 S N 2.828 118.758 115.700 0.383 0.000 2.503 328 S HA 0.328 4.799 4.470 0.000 0.000 0.301 328 S C 0.916 175.648 174.600 0.219 0.000 1.087 328 S CA -0.973 57.340 58.200 0.187 0.000 1.042 328 S CB 1.987 65.210 63.200 0.038 0.000 1.043 328 S HN 0.610 nan 8.310 nan 0.000 0.489 329 K N 0.961 121.421 120.400 0.099 0.000 2.103 329 K HA -0.083 4.237 4.320 0.000 0.000 0.207 329 K C 0.977 177.630 176.600 0.088 0.000 1.048 329 K CA 1.339 57.697 56.287 0.119 0.000 0.930 329 K CB -0.121 32.374 32.500 -0.008 0.000 0.716 329 K HN 0.801 nan 8.250 nan 0.000 0.444 330 T N -3.266 111.316 114.554 0.048 0.000 2.864 330 T HA 0.296 4.646 4.350 0.000 0.000 0.299 330 T C 0.383 175.098 174.700 0.025 0.000 1.166 330 T CA -1.099 61.022 62.100 0.035 0.000 1.007 330 T CB 2.130 71.005 68.868 0.011 0.000 1.219 330 T HN -0.130 nan 8.240 nan 0.000 0.506 331 K N 0.580 120.996 120.400 0.027 0.000 2.009 331 K HA -0.171 4.149 4.320 0.000 0.000 0.210 331 K C 1.914 178.504 176.600 -0.017 0.000 1.049 331 K CA 2.057 58.355 56.287 0.018 0.000 0.929 331 K CB -0.306 32.209 32.500 0.026 0.000 0.714 331 K HN 0.647 nan 8.250 nan 0.000 0.440 332 E N 1.408 121.596 120.200 -0.020 0.000 2.070 332 E HA -0.184 4.166 4.350 0.000 0.000 0.197 332 E C 2.025 178.587 176.600 -0.063 0.000 1.004 332 E CA 1.196 57.574 56.400 -0.038 0.000 0.805 332 E CB -0.476 29.207 29.700 -0.029 0.000 0.744 332 E HN 0.215 nan 8.360 nan 0.000 0.451 333 L N 0.221 121.409 121.223 -0.058 0.000 2.042 333 L HA -0.210 4.130 4.340 0.000 0.000 0.210 333 L C 2.422 179.215 176.870 -0.129 0.000 1.076 333 L CA 1.199 55.989 54.840 -0.083 0.000 0.749 333 L CB -0.609 41.411 42.059 -0.065 0.000 0.893 333 L HN 0.190 nan 8.230 nan 0.000 0.432 334 A N -0.362 122.390 122.820 -0.112 0.000 1.902 334 A HA -0.182 4.138 4.320 0.000 0.000 0.217 334 A C 2.198 179.639 177.584 -0.237 0.000 1.181 334 A CA 1.349 53.282 52.037 -0.173 0.000 0.623 334 A CB -0.337 18.611 19.000 -0.086 0.000 0.818 334 A HN 0.384 nan 8.150 nan 0.000 0.443 335 E N 0.466 120.567 120.200 -0.165 0.000 2.033 335 E HA -0.244 4.106 4.350 0.000 0.000 0.199 335 E C 1.998 178.479 176.600 -0.197 0.000 1.011 335 E CA 1.702 58.002 56.400 -0.167 0.000 0.815 335 E CB -0.418 29.222 29.700 -0.101 0.000 0.755 335 E HN 0.666 nan 8.360 nan 0.000 0.451 336 K N 0.501 120.801 120.400 -0.166 0.000 2.032 336 K HA -0.177 4.143 4.320 0.000 0.000 0.209 336 K C 2.281 178.742 176.600 -0.232 0.000 1.048 336 K CA 1.065 57.257 56.287 -0.159 0.000 0.927 336 K CB -0.335 32.091 32.500 -0.123 0.000 0.712 336 K HN -0.002 nan 8.250 nan 0.000 0.441 337 L N 1.246 122.271 121.223 -0.330 0.000 2.042 337 L HA -0.170 4.170 4.340 0.000 0.000 0.210 337 L C 2.044 178.473 176.870 -0.736 0.000 1.076 337 L CA 1.479 55.988 54.840 -0.551 0.000 0.749 337 L CB -0.373 41.280 42.059 -0.676 0.000 0.893 337 L HN -0.067 nan 8.230 nan 0.000 0.432 338 V N 0.159 119.703 119.914 -0.615 0.000 2.255 338 V HA -0.384 3.737 4.120 0.000 0.000 0.247 338 V C 2.428 178.396 176.094 -0.211 0.000 1.051 338 V CA 2.345 64.343 62.300 -0.502 0.000 1.018 338 V CB -1.020 30.439 31.823 -0.606 0.000 0.641 338 V HN 0.697 nan 8.190 nan 0.000 0.445 339 N N -0.551 118.042 118.700 -0.178 0.000 2.142 339 N HA -0.230 4.510 4.740 0.000 0.000 0.186 339 N C 2.012 177.508 175.510 -0.024 0.000 1.023 339 N CA 0.958 53.966 53.050 -0.070 0.000 0.852 339 N CB -0.035 38.410 38.487 -0.070 0.000 0.998 339 N HN 0.367 nan 8.380 nan 0.000 0.424 340 E N 0.449 120.601 120.200 -0.080 0.000 2.130 340 E HA -0.199 4.151 4.350 0.000 0.000 0.196 340 E C 1.486 178.169 176.600 0.138 0.000 0.998 340 E CA 1.109 57.498 56.400 -0.018 0.000 0.806 340 E CB -0.196 29.446 29.700 -0.096 0.000 0.738 340 E HN 0.522 nan 8.360 nan 0.000 0.459 341 W N 1.102 122.387 121.300 -0.024 0.000 2.413 341 W HA -0.022 4.639 4.660 0.000 0.000 0.315 341 W C 2.191 178.710 176.519 0.001 0.000 1.186 341 W CA 0.557 57.896 57.345 -0.010 0.000 1.326 341 W CB -1.127 28.334 29.460 0.002 0.000 1.153 341 W HN 0.203 nan 8.180 nan 0.000 0.489 342 E N 0.278 120.634 120.200 0.261 0.000 2.253 342 E HA -0.251 4.099 4.350 0.000 0.000 0.202 342 E C 1.864 178.527 176.600 0.105 0.000 1.014 342 E CA 1.598 58.093 56.400 0.158 0.000 0.823 342 E CB -0.235 29.531 29.700 0.111 0.000 0.736 342 E HN 0.357 nan 8.360 nan 0.000 0.478 343 K N 0.300 120.758 120.400 0.095 0.000 2.076 343 K HA -0.021 4.299 4.320 0.000 0.000 0.204 343 K C 2.020 178.655 176.600 0.058 0.000 1.051 343 K CA 0.656 56.981 56.287 0.063 0.000 0.949 343 K CB -0.005 32.525 32.500 0.049 0.000 0.726 343 K HN 0.134 nan 8.250 nan 0.000 0.443 344 L N 0.142 121.412 121.223 0.079 0.000 2.622 344 L HA -0.002 4.338 4.340 0.000 0.000 0.233 344 L C 1.251 178.130 176.870 0.015 0.000 1.156 344 L CA 0.683 55.552 54.840 0.047 0.000 0.866 344 L CB -0.310 41.787 42.059 0.063 0.000 0.980 344 L HN 0.520 nan 8.230 nan 0.000 0.448 345 G N 0.171 108.989 108.800 0.030 0.000 2.194 345 G HA2 -0.257 3.704 3.960 0.000 0.000 0.236 345 G HA3 -0.257 3.704 3.960 0.000 0.000 0.236 345 G C 0.303 175.200 174.900 -0.005 0.000 0.987 345 G CA -0.331 44.773 45.100 0.006 0.000 0.635 345 G HN 0.253 nan 8.290 nan 0.000 0.520 346 I N 1.454 122.024 120.570 0.001 0.000 2.556 346 I HA 0.220 4.391 4.170 0.000 0.000 0.284 346 I C 0.853 177.031 176.117 0.101 0.000 1.114 346 I CA -0.051 61.228 61.300 -0.034 0.000 1.418 346 I CB 1.156 39.047 38.000 -0.182 0.000 1.394 346 I HN 0.067 nan 8.210 nan 0.000 0.552 347 K N 6.562 127.042 120.400 0.133 0.000 2.267 347 K HA 0.138 4.458 4.320 0.000 0.000 0.282 347 K C -0.151 176.599 176.600 0.250 0.000 1.078 347 K CA -0.562 55.866 56.287 0.236 0.000 0.903 347 K CB 0.373 33.086 32.500 0.354 0.000 1.111 347 K HN 0.509 nan 8.250 nan 0.000 0.475 348 H N 3.856 123.036 119.070 0.184 0.000 2.871 348 H HA 0.117 4.673 4.556 0.000 0.000 0.355 348 H C -0.876 174.502 175.328 0.082 0.000 1.092 348 H CA 0.485 56.644 56.048 0.185 0.000 1.420 348 H CB 0.492 30.358 29.762 0.173 0.000 1.400 348 H HN 0.511 nan 8.280 nan 0.000 0.604 349 L N 6.960 127.794 121.223 -0.648 0.000 2.462 349 L HA 0.291 4.632 4.340 0.000 0.000 0.255 349 L C -2.274 174.249 176.870 -0.579 0.000 1.076 349 L CA -2.084 52.452 54.840 -0.506 0.000 0.920 349 L CB 1.588 43.412 42.059 -0.392 0.000 1.214 349 L HN 0.640 nan 8.230 nan 0.000 0.472 350 P HA -0.192 nan 4.420 nan 0.000 0.255 350 P C -0.762 176.474 177.300 -0.107 0.000 1.141 350 P CA 0.742 63.745 63.100 -0.161 0.000 0.767 350 P CB -0.058 31.642 31.700 0.000 0.000 0.726 351 F N 4.984 124.789 119.950 -0.241 0.000 2.397 351 F HA 0.508 5.035 4.527 0.000 0.000 0.331 351 F C 0.166 175.765 175.800 -0.335 0.000 1.090 351 F CA -0.088 57.812 58.000 -0.166 0.000 1.065 351 F CB 0.951 39.951 39.000 -0.000 0.000 1.184 351 F HN 0.332 nan 8.300 nan 0.000 0.499 352 H N 2.874 121.252 119.070 -1.154 0.000 3.188 352 H HA 0.101 4.657 4.556 0.000 0.000 0.325 352 H C -0.739 173.979 175.328 -1.016 0.000 1.033 352 H CA -0.786 54.754 56.048 -0.846 0.000 1.443 352 H CB 1.309 30.892 29.762 -0.299 0.000 1.968 352 H HN 0.524 nan 8.280 nan 0.000 0.449 353 T N 2.417 116.550 114.554 -0.702 0.000 2.765 353 T HA -0.000 4.350 4.350 0.000 0.000 0.275 353 T C 1.238 175.898 174.700 -0.066 0.000 1.007 353 T CA 0.878 62.886 62.100 -0.154 0.000 1.175 353 T CB 0.134 69.199 68.868 0.328 0.000 0.993 353 T HN 0.669 nan 8.240 nan 0.000 0.510 354 G N 3.614 112.370 108.800 -0.073 0.000 2.491 354 G HA2 0.431 4.391 3.960 0.000 0.000 0.242 354 G HA3 0.431 4.391 3.960 0.000 0.000 0.242 354 G C -0.171 174.804 174.900 0.127 0.000 1.266 354 G CA -0.677 44.421 45.100 -0.004 0.000 0.844 354 G HN 0.541 nan 8.290 nan 0.000 0.571 355 R N 0.775 121.441 120.500 0.276 0.000 2.621 355 R HA 0.290 4.630 4.340 0.000 0.000 0.284 355 R C -0.901 175.499 176.300 0.168 0.000 0.998 355 R CA -0.897 55.306 56.100 0.171 0.000 0.895 355 R CB 1.785 32.145 30.300 0.100 0.000 1.195 355 R HN 0.336 nan 8.270 nan 0.000 0.450 356 V N 3.813 123.781 119.914 0.090 0.000 2.529 356 V HA 0.052 4.173 4.120 0.000 0.000 0.292 356 V C 0.311 176.386 176.094 -0.032 0.000 1.028 356 V CA 0.281 62.605 62.300 0.039 0.000 1.074 356 V CB 0.583 32.410 31.823 0.007 0.000 0.958 356 V HN 0.543 nan 8.190 nan 0.000 0.481 357 Q N 5.567 125.311 119.800 -0.093 0.000 2.339 357 Q HA 0.582 4.923 4.340 0.000 0.000 0.268 357 Q C -1.059 174.885 176.000 -0.093 0.000 1.027 357 Q CA -0.247 55.484 55.803 -0.121 0.000 0.759 357 Q CB 2.297 30.904 28.738 -0.219 0.000 1.244 357 Q HN 0.654 nan 8.270 nan 0.000 0.464 358 I N 2.390 122.923 120.570 -0.062 0.000 2.355 358 I HA 0.424 4.595 4.170 0.000 0.000 0.288 358 I C -0.427 175.664 176.117 -0.044 0.000 0.999 358 I CA -0.338 60.935 61.300 -0.045 0.000 1.163 358 I CB 1.782 39.764 38.000 -0.031 0.000 1.316 358 I HN 0.480 nan 8.210 nan 0.000 0.454 359 T N 4.086 118.613 114.554 -0.044 0.000 2.906 359 T HA 0.330 4.681 4.350 0.000 0.000 0.295 359 T C 0.176 174.856 174.700 -0.034 0.000 1.061 359 T CA -0.650 61.425 62.100 -0.041 0.000 1.000 359 T CB 2.210 71.048 68.868 -0.049 0.000 1.103 359 T HN 0.516 nan 8.240 nan 0.000 0.486 360 E N 0.643 120.824 120.200 -0.032 0.000 2.569 360 E HA 0.260 4.610 4.350 0.000 0.000 0.205 360 E C 1.171 177.754 176.600 -0.029 0.000 1.006 360 E CA -0.578 55.804 56.400 -0.030 0.000 0.985 360 E CB 0.516 30.198 29.700 -0.030 0.000 1.060 360 E HN 0.765 nan 8.360 nan 0.000 0.460 361 G N 0.000 108.782 108.800 -0.030 0.000 5.446 361 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 361 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 361 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 361 G HN 0.000 nan 8.290 nan 0.000 0.925