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 1egj_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGPE LVKPGTSVKM ScKASGYTFT DYYMKWVKHS HGKSLEWIGD DATA SEQUENCE PSNGGXTLYN QKFKGKATLT VDKSSSTASM QLTSEDSAVY YcSRGGIHXF DATA SEQUENCE AYWGQGTTVT VSSAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLXTWXXXXN SGSLSSGXVH TFPAVLQSXX DLYTLSSSVT VTSSXTWPXS DATA SEQUENCE QSITXcNVAH PASSTKVDKK IVPQV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.529 176.600 -0.118 0.000 1.382 1 E CA 0.000 56.360 56.400 -0.067 0.000 0.976 1 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 2 V N 3.711 123.461 119.914 -0.273 0.000 2.607 2 V HA 0.343 4.463 4.120 0.000 0.000 0.289 2 V C -0.131 175.871 176.094 -0.153 0.000 1.053 2 V CA -0.272 61.822 62.300 -0.343 0.000 0.996 2 V CB 1.506 32.720 31.823 -1.015 0.000 0.995 2 V HN 0.558 nan 8.190 nan 0.000 0.476 3 Q N 4.363 124.144 119.800 -0.032 0.000 2.310 3 Q HA 0.528 4.868 4.340 0.000 0.000 0.270 3 Q C -1.225 174.811 176.000 0.060 0.000 1.025 3 Q CA -0.320 55.494 55.803 0.019 0.000 0.772 3 Q CB 2.490 31.241 28.738 0.021 0.000 1.253 3 Q HN 0.631 nan 8.270 nan 0.000 0.450 4 L N 2.831 124.092 121.223 0.063 0.000 2.387 4 L HA 0.285 4.625 4.340 0.000 0.000 0.259 4 L C -0.045 176.866 176.870 0.069 0.000 1.050 4 L CA -0.577 54.306 54.840 0.073 0.000 0.922 4 L CB 1.140 43.242 42.059 0.070 0.000 1.280 4 L HN 0.276 nan 8.230 nan 0.000 0.449 5 Q N 3.251 123.085 119.800 0.056 0.000 2.323 5 Q HA 0.250 4.590 4.340 0.000 0.000 0.257 5 Q C -0.354 175.683 176.000 0.061 0.000 1.022 5 Q CA 0.231 56.065 55.803 0.051 0.000 0.919 5 Q CB 1.379 30.136 28.738 0.033 0.000 1.220 5 Q HN 0.538 nan 8.270 nan 0.000 0.427 6 Q N 0.497 120.341 119.800 0.074 0.000 2.212 6 Q HA 0.346 4.686 4.340 0.000 0.000 0.238 6 Q C 0.365 176.411 176.000 0.078 0.000 0.955 6 Q CA -0.469 55.391 55.803 0.094 0.000 0.906 6 Q CB 1.171 29.976 28.738 0.112 0.000 1.215 6 Q HN 0.701 nan 8.270 nan 0.000 0.478 7 S N -0.319 115.435 115.700 0.090 0.000 2.617 7 S HA 0.385 4.855 4.470 0.000 0.000 0.259 7 S C 0.446 175.070 174.600 0.040 0.000 1.301 7 S CA -0.314 57.920 58.200 0.057 0.000 0.984 7 S CB 0.592 63.825 63.200 0.055 0.000 0.954 7 S HN 0.673 nan 8.310 nan 0.000 0.572 8 G N 0.039 108.849 108.800 0.017 0.000 2.588 8 G HA2 0.542 4.502 3.960 0.000 0.000 0.281 8 G HA3 0.542 4.502 3.960 0.000 0.000 0.281 8 G C -2.844 172.052 174.900 -0.007 0.000 1.236 8 G CA -1.743 43.357 45.100 0.000 0.000 0.969 8 G HN 0.631 nan 8.290 nan 0.000 0.504 9 P HA 0.167 nan 4.420 nan 0.000 0.266 9 P C -0.577 176.699 177.300 -0.040 0.000 1.195 9 P CA 0.347 63.426 63.100 -0.035 0.000 0.768 9 P CB 0.706 32.371 31.700 -0.058 0.000 0.838 10 E N 1.875 122.057 120.200 -0.030 0.000 2.293 10 E HA 0.410 4.760 4.350 0.000 0.000 0.270 10 E C -1.167 175.420 176.600 -0.022 0.000 0.879 10 E CA -0.746 55.638 56.400 -0.027 0.000 0.756 10 E CB 2.315 32.003 29.700 -0.020 0.000 1.208 10 E HN 0.295 nan 8.360 nan 0.000 0.428 11 L N 3.527 124.740 121.223 -0.016 0.000 2.343 11 L HA 0.484 4.824 4.340 0.000 0.000 0.278 11 L C -1.036 175.854 176.870 0.034 0.000 0.996 11 L CA -0.776 54.070 54.840 0.009 0.000 0.831 11 L CB 1.080 43.144 42.059 0.009 0.000 1.232 11 L HN 0.373 nan 8.230 nan 0.000 0.413 12 V N 2.487 122.429 119.914 0.046 0.000 2.735 12 V HA 0.622 4.742 4.120 0.000 0.000 0.310 12 V C -0.248 175.879 176.094 0.056 0.000 1.061 12 V CA -1.090 61.234 62.300 0.040 0.000 0.913 12 V CB 1.872 33.705 31.823 0.016 0.000 1.005 12 V HN 0.629 nan 8.190 nan 0.000 0.428 13 K N 2.969 123.395 120.400 0.045 0.000 2.249 13 K HA 0.476 4.796 4.320 0.000 0.000 0.280 13 K C -2.562 174.057 176.600 0.033 0.000 1.033 13 K CA -2.120 54.193 56.287 0.043 0.000 0.946 13 K CB 0.705 33.224 32.500 0.033 0.000 1.005 13 K HN 0.504 nan 8.250 nan 0.000 0.469 14 P HA -0.128 nan 4.420 nan 0.000 0.269 14 P C 0.862 178.172 177.300 0.016 0.000 1.200 14 P CA 1.095 64.211 63.100 0.028 0.000 0.779 14 P CB 0.345 32.061 31.700 0.026 0.000 0.841 15 G N -0.127 108.681 108.800 0.012 0.000 2.302 15 G HA2 -0.273 3.687 3.960 0.000 0.000 0.263 15 G HA3 -0.273 3.687 3.960 0.000 0.000 0.263 15 G C 0.568 175.467 174.900 -0.002 0.000 0.995 15 G CA 0.970 46.073 45.100 0.004 0.000 0.622 15 G HN 0.857 nan 8.290 nan 0.000 0.538 16 T N -1.648 112.905 114.554 -0.001 0.000 2.891 16 T HA 0.739 5.089 4.350 0.000 0.000 0.294 16 T C 0.290 174.979 174.700 -0.019 0.000 1.065 16 T CA 0.637 62.731 62.100 -0.009 0.000 0.936 16 T CB 1.725 70.590 68.868 -0.005 0.000 1.415 16 T HN 1.682 nan 8.240 nan 0.000 0.572 17 S N -0.592 115.090 115.700 -0.029 0.000 2.548 17 S HA 0.650 5.120 4.470 0.000 0.000 0.276 17 S C -0.422 174.143 174.600 -0.059 0.000 1.129 17 S CA -0.768 57.402 58.200 -0.049 0.000 0.931 17 S CB 1.072 64.238 63.200 -0.056 0.000 1.068 17 S HN 1.149 nan 8.310 nan 0.000 0.480 18 V N -0.437 119.426 119.914 -0.085 0.000 3.234 18 V HA 0.785 4.905 4.120 0.000 0.000 0.317 18 V C 0.064 176.086 176.094 -0.119 0.000 1.081 18 V CA -0.782 61.462 62.300 -0.093 0.000 1.037 18 V CB 1.319 33.075 31.823 -0.113 0.000 1.148 18 V HN 0.995 nan 8.190 nan 0.000 0.453 19 K N 2.642 122.977 120.400 -0.107 0.000 3.200 19 K HA 0.312 4.632 4.320 0.000 0.000 0.179 19 K C -0.511 176.036 176.600 -0.089 0.000 1.153 19 K CA -0.270 55.948 56.287 -0.115 0.000 0.836 19 K CB 1.016 33.468 32.500 -0.080 0.000 1.051 19 K HN 1.027 nan 8.250 nan 0.000 0.594 20 M N 0.170 119.705 119.600 -0.109 0.000 2.207 20 M HA 0.301 4.781 4.480 0.000 0.000 0.311 20 M C 0.251 176.585 176.300 0.057 0.000 1.127 20 M CA 0.234 55.524 55.300 -0.016 0.000 1.181 20 M CB 0.598 33.210 32.600 0.020 0.000 1.409 20 M HN 0.239 nan 8.290 nan 0.000 0.461 21 S N 0.344 116.138 115.700 0.158 0.000 2.851 21 S HA 0.797 5.267 4.470 0.000 0.000 0.317 21 S C -0.960 173.819 174.600 0.298 0.000 1.144 21 S CA -0.655 57.684 58.200 0.232 0.000 0.862 21 S CB 1.772 65.044 63.200 0.119 0.000 1.259 21 S HN 1.218 nan 8.310 nan 0.000 0.564 22 c N 1.292 120.033 118.600 0.236 0.000 3.072 22 c HA 0.536 5.106 4.570 0.000 0.000 0.400 22 c C -1.021 173.129 174.090 0.100 0.000 1.075 22 c CA -0.502 55.917 56.329 0.150 0.000 1.272 22 c CB -0.288 42.279 42.510 0.095 0.000 1.670 22 c HN 1.073 nan 8.230 nan 0.000 0.516 23 K N 4.220 124.649 120.400 0.049 0.000 2.234 23 K HA 0.732 5.052 4.320 0.000 0.000 0.282 23 K C 0.270 176.879 176.600 0.015 0.000 1.039 23 K CA 0.124 56.406 56.287 -0.009 0.000 0.928 23 K CB 1.301 33.782 32.500 -0.030 0.000 1.039 23 K HN 0.916 nan 8.250 nan 0.000 0.470 24 A N 2.477 125.290 122.820 -0.011 0.000 2.281 24 A HA 0.712 5.032 4.320 0.000 0.000 0.329 24 A C -0.982 176.610 177.584 0.014 0.000 1.122 24 A CA -0.436 51.666 52.037 0.108 0.000 0.850 24 A CB 1.005 20.217 19.000 0.354 0.000 1.207 24 A HN 0.850 nan 8.150 nan 0.000 0.495 25 S N -1.532 114.227 115.700 0.098 0.000 2.614 25 S HA 0.593 5.063 4.470 0.000 0.000 0.280 25 S C 0.062 174.733 174.600 0.118 0.000 1.111 25 S CA 0.160 58.371 58.200 0.019 0.000 0.847 25 S CB 0.694 63.892 63.200 -0.002 0.000 1.079 25 S HN 2.672 nan 8.310 nan 0.000 0.452 26 G N 0.155 108.997 108.800 0.070 0.000 2.163 26 G HA2 0.136 4.096 3.960 0.000 0.000 0.213 26 G HA3 0.136 4.096 3.960 0.000 0.000 0.213 26 G C -0.328 174.698 174.900 0.210 0.000 0.991 26 G CA 0.670 45.831 45.100 0.101 0.000 0.653 26 G HN 2.337 nan 8.290 nan 0.000 0.518 27 Y N -2.415 117.875 120.300 -0.017 0.000 2.765 27 Y HA 0.623 5.173 4.550 -0.000 0.000 0.350 27 Y C -0.213 175.758 175.900 0.119 0.000 1.196 27 Y CA -1.000 57.123 58.100 0.037 0.000 1.119 27 Y CB 0.064 38.513 38.460 -0.017 0.000 1.368 27 Y HN 0.261 nan 8.280 nan 0.000 0.463 28 T N 3.729 118.269 114.554 -0.023 0.000 2.817 28 T HA 0.067 4.417 4.350 0.000 0.000 0.295 28 T C 0.674 175.251 174.700 -0.205 0.000 0.958 28 T CA 0.112 62.161 62.100 -0.085 0.000 1.157 28 T CB 0.037 68.933 68.868 0.047 0.000 0.898 28 T HN 0.614 nan 8.240 nan 0.000 0.536 29 F N 3.905 123.599 119.950 -0.426 0.000 2.120 29 F HA -0.195 4.332 4.527 -0.000 0.000 0.300 29 F C 2.525 178.348 175.800 0.038 0.000 1.095 29 F CA 2.109 59.935 58.000 -0.290 0.000 1.249 29 F CB -0.822 38.073 39.000 -0.174 0.000 0.995 29 F HN 0.653 nan 8.300 nan 0.000 0.480 30 T N -2.942 111.580 114.554 -0.054 0.000 3.118 30 T HA -0.068 4.282 4.350 0.000 0.000 0.260 30 T C 1.400 176.052 174.700 -0.081 0.000 1.139 30 T CA 0.912 62.946 62.100 -0.110 0.000 1.085 30 T CB -0.417 68.438 68.868 -0.021 0.000 0.934 30 T HN 0.158 nan 8.240 nan 0.000 0.518 31 D N 0.573 120.944 120.400 -0.047 0.000 2.269 31 D HA 0.088 4.728 4.640 0.000 0.000 0.208 31 D C -0.334 175.598 176.300 -0.613 0.000 0.963 31 D CA 0.876 54.680 54.000 -0.327 0.000 0.864 31 D CB 0.061 40.628 40.800 -0.388 0.000 0.936 31 D HN 0.527 nan 8.370 nan 0.000 0.505 32 Y N -1.478 118.853 120.300 0.052 0.000 2.581 32 Y HA 0.324 4.874 4.550 -0.000 0.000 0.345 32 Y C -0.133 175.813 175.900 0.076 0.000 1.036 32 Y CA -1.450 56.648 58.100 -0.004 0.000 1.042 32 Y CB 0.549 38.987 38.460 -0.037 0.000 1.289 32 Y HN -0.244 nan 8.280 nan 0.000 0.471 33 Y N 1.579 121.906 120.300 0.044 0.000 2.379 33 Y HA 0.280 4.830 4.550 0.000 0.000 0.337 33 Y C 0.232 176.115 175.900 -0.030 0.000 1.238 33 Y CA -1.272 56.813 58.100 -0.024 0.000 1.405 33 Y CB 0.552 38.989 38.460 -0.039 0.000 1.310 33 Y HN 0.355 nan 8.280 nan 0.000 0.569 34 M N 3.159 122.842 119.600 0.138 0.000 2.149 34 M HA 0.308 4.788 4.480 0.000 0.000 0.342 34 M C -0.579 175.760 176.300 0.065 0.000 1.068 34 M CA -0.576 54.752 55.300 0.048 0.000 0.991 34 M CB 1.292 33.944 32.600 0.086 0.000 1.596 34 M HN 0.503 nan 8.290 nan 0.000 0.439 35 K N 2.401 122.787 120.400 -0.024 0.000 2.207 35 K HA 0.569 4.889 4.320 0.000 0.000 0.255 35 K C -1.418 175.207 176.600 0.042 0.000 0.941 35 K CA -0.496 55.897 56.287 0.177 0.000 0.825 35 K CB 2.053 34.659 32.500 0.177 0.000 1.119 35 K HN 0.467 nan 8.250 nan 0.000 0.430 36 W N 1.136 122.569 121.300 0.222 0.000 2.627 36 W HA 0.530 5.190 4.660 0.000 0.000 0.339 36 W C -0.746 175.855 176.519 0.137 0.000 1.058 36 W CA -0.600 56.825 57.345 0.133 0.000 1.223 36 W CB 1.603 31.082 29.460 0.031 0.000 1.389 36 W HN 0.102 nan 8.180 nan 0.000 0.541 37 V N 2.077 122.210 119.914 0.364 0.000 2.808 37 V HA 0.342 4.462 4.120 0.000 0.000 0.308 37 V C -0.658 175.573 176.094 0.230 0.000 1.099 37 V CA -1.737 60.720 62.300 0.262 0.000 0.920 37 V CB 1.810 33.765 31.823 0.219 0.000 1.014 37 V HN 0.436 nan 8.190 nan 0.000 0.425 38 K N 2.477 122.912 120.400 0.058 0.000 2.264 38 K HA 0.414 4.734 4.320 0.000 0.000 0.277 38 K C -0.846 175.779 176.600 0.041 0.000 1.067 38 K CA -0.518 55.678 56.287 -0.152 0.000 0.900 38 K CB 0.367 32.714 32.500 -0.254 0.000 1.124 38 K HN 0.851 nan 8.250 nan 0.000 0.469 39 H N 2.737 121.744 119.070 -0.105 0.000 2.702 39 H HA 0.177 4.733 4.556 0.000 0.000 0.252 39 H C -0.355 174.930 175.328 -0.070 0.000 1.493 39 H CA -0.034 56.025 56.048 0.019 0.000 1.273 39 H CB 0.125 30.021 29.762 0.223 0.000 1.537 39 H HN 0.577 nan 8.280 nan 0.000 0.547 40 S N 2.472 118.131 115.700 -0.067 0.000 2.572 40 S HA -0.060 4.410 4.470 0.000 0.000 0.267 40 S C 0.110 174.651 174.600 -0.099 0.000 1.361 40 S CA -0.382 57.773 58.200 -0.074 0.000 1.009 40 S CB 0.190 63.399 63.200 0.014 0.000 0.888 40 S HN 0.756 nan 8.310 nan 0.000 0.553 41 H N 1.364 120.354 119.070 -0.133 0.000 3.046 41 H HA 0.213 4.769 4.556 0.000 0.000 0.303 41 H C 1.295 176.551 175.328 -0.120 0.000 1.002 41 H CA 0.982 56.953 56.048 -0.129 0.000 1.460 41 H CB -0.410 29.319 29.762 -0.054 0.000 1.493 41 H HN 0.967 nan 8.280 nan 0.000 0.559 42 G N 4.878 113.813 108.800 0.224 0.000 2.338 42 G HA2 -0.229 3.731 3.960 0.000 0.000 0.296 42 G HA3 -0.229 3.731 3.960 0.000 0.000 0.296 42 G C -0.154 174.724 174.900 -0.036 0.000 1.040 42 G CA 0.854 45.958 45.100 0.007 0.000 1.004 42 G HN 0.783 nan 8.290 nan 0.000 0.509 43 K N -1.508 118.851 120.400 -0.068 0.000 2.454 43 K HA 0.707 5.027 4.320 0.000 0.000 0.279 43 K C -0.002 176.626 176.600 0.046 0.000 1.020 43 K CA -0.393 55.888 56.287 -0.011 0.000 0.850 43 K CB 0.489 32.994 32.500 0.008 0.000 1.529 43 K HN 0.509 nan 8.250 nan 0.000 0.390 44 S N 0.112 115.872 115.700 0.100 0.000 2.669 44 S HA 0.448 4.918 4.470 0.000 0.000 0.270 44 S C -0.007 174.732 174.600 0.231 0.000 1.225 44 S CA -0.747 57.548 58.200 0.159 0.000 0.991 44 S CB 0.190 63.451 63.200 0.102 0.000 0.987 44 S HN 0.405 nan 8.310 nan 0.000 0.552 45 L N 1.724 123.077 121.223 0.216 0.000 2.453 45 L HA 0.507 4.847 4.340 0.000 0.000 0.261 45 L C 0.357 177.350 176.870 0.206 0.000 1.179 45 L CA -0.019 54.952 54.840 0.218 0.000 0.813 45 L CB 0.396 42.505 42.059 0.084 0.000 1.110 45 L HN 0.696 nan 8.230 nan 0.000 0.466 46 E N 0.418 120.757 120.200 0.232 0.000 2.241 46 E HA 0.153 4.503 4.350 0.000 0.000 0.263 46 E C -1.618 175.178 176.600 0.326 0.000 0.882 46 E CA -0.691 55.892 56.400 0.306 0.000 0.769 46 E CB 1.699 31.625 29.700 0.377 0.000 1.185 46 E HN 0.420 nan 8.360 nan 0.000 0.415 47 W N 5.076 126.512 121.300 0.227 0.000 2.190 47 W HA 0.221 4.881 4.660 -0.000 0.000 0.330 47 W C -0.209 176.469 176.519 0.265 0.000 1.299 47 W CA 0.064 57.554 57.345 0.242 0.000 1.215 47 W CB 0.433 30.076 29.460 0.305 0.000 1.147 47 W HN 0.633 nan 8.180 nan 0.000 0.563 48 I N 3.793 123.995 120.570 -0.614 0.000 3.718 48 I HA 0.432 4.602 4.170 0.000 0.000 0.297 48 I C 1.147 176.627 176.117 -1.062 0.000 1.220 48 I CA 0.495 61.397 61.300 -0.664 0.000 1.381 48 I CB -0.045 37.696 38.000 -0.432 0.000 1.238 48 I HN 0.587 nan 8.210 nan 0.000 0.448 49 G N 0.539 108.482 108.800 -1.428 0.000 2.347 49 G HA2 0.186 4.146 3.960 0.000 0.000 0.303 49 G HA3 0.186 4.146 3.960 0.000 0.000 0.303 49 G C -2.248 172.698 174.900 0.077 0.000 1.481 49 G CA -0.750 43.825 45.100 -0.876 0.000 0.914 49 G HN -0.072 nan 8.290 nan 0.000 0.638 50 D N 0.051 120.582 120.400 0.219 0.000 2.553 50 D HA 0.730 5.370 4.640 0.000 0.000 0.249 50 D C -2.196 174.039 176.300 -0.108 0.000 1.062 50 D CA -1.263 52.849 54.000 0.186 0.000 1.085 50 D CB 2.843 43.793 40.800 0.249 0.000 1.350 50 D HN 0.154 nan 8.370 nan 0.000 0.575 51 P HA 0.127 nan 4.420 nan 0.000 0.507 51 P C 0.937 178.199 177.300 -0.064 0.000 1.183 51 P CA 0.202 63.204 63.100 -0.164 0.000 2.191 51 P CB 1.331 32.673 31.700 -0.597 0.000 1.307 52 S N 1.502 117.177 115.700 -0.042 0.000 2.329 52 S HA -0.077 4.393 4.470 0.000 0.000 0.215 52 S C 1.469 176.074 174.600 0.007 0.000 1.031 52 S CA 1.809 60.005 58.200 -0.007 0.000 0.985 52 S CB -0.679 62.520 63.200 -0.000 0.000 0.917 52 S HN 0.107 nan 8.310 nan 0.000 0.441 53 N N -0.263 118.436 118.700 -0.001 0.000 2.203 53 N HA 0.209 4.949 4.740 0.000 0.000 0.207 53 N C 1.038 176.546 175.510 -0.003 0.000 1.130 53 N CA 0.977 54.029 53.050 0.002 0.000 0.861 53 N CB -0.039 38.449 38.487 0.002 0.000 1.005 53 N HN 0.576 nan 8.380 nan 0.000 0.507 54 G N -0.297 108.496 108.800 -0.011 0.000 2.189 54 G HA2 -0.263 3.697 3.960 0.000 0.000 0.267 54 G HA3 -0.263 3.697 3.960 0.000 0.000 0.267 54 G C 0.628 175.505 174.900 -0.039 0.000 0.975 54 G CA 0.337 45.432 45.100 -0.009 0.000 0.644 54 G HN 0.773 nan 8.290 nan 0.000 0.537 58 L N 4.654 125.714 121.223 -0.271 0.000 2.470 58 L HA 0.821 5.161 4.340 0.000 0.000 0.268 58 L C -2.101 174.652 176.870 -0.195 0.000 0.964 58 L CA -0.419 54.394 54.840 -0.045 0.000 0.839 58 L CB 1.401 43.540 42.059 0.133 0.000 1.276 58 L HN 0.724 nan 8.230 nan 0.000 0.403 59 Y N 2.302 122.648 120.300 0.078 0.000 2.587 59 Y HA 0.534 5.084 4.550 0.000 0.000 0.337 59 Y C 0.419 176.264 175.900 -0.091 0.000 1.065 59 Y CA -0.625 57.405 58.100 -0.117 0.000 1.126 59 Y CB 1.221 39.633 38.460 -0.079 0.000 1.279 59 Y HN 0.679 nan 8.280 nan 0.000 0.489 60 N N 0.957 119.541 118.700 -0.193 0.000 2.530 60 N HA 0.007 4.747 4.740 0.000 0.000 0.277 60 N C 0.471 176.077 175.510 0.159 0.000 1.168 60 N CA 0.094 53.193 53.050 0.082 0.000 0.979 60 N CB 1.635 40.171 38.487 0.082 0.000 1.141 60 N HN 0.742 nan 8.380 nan 0.000 0.459 61 Q N 1.967 121.860 119.800 0.154 0.000 2.187 61 Q HA 0.015 4.355 4.340 0.000 0.000 0.199 61 Q C 1.473 177.460 176.000 -0.021 0.000 0.957 61 Q CA 1.308 57.154 55.803 0.073 0.000 0.857 61 Q CB -0.045 28.733 28.738 0.067 0.000 0.929 61 Q HN 0.694 nan 8.270 nan 0.000 0.453 62 K N -1.073 119.273 120.400 -0.090 0.000 2.360 62 K HA -0.114 4.206 4.320 0.000 0.000 0.201 62 K C 0.060 176.334 176.600 -0.544 0.000 1.046 62 K CA 0.858 56.946 56.287 -0.331 0.000 0.945 62 K CB 0.077 32.297 32.500 -0.466 0.000 0.750 62 K HN 0.178 nan 8.250 nan 0.000 0.464 63 F N 0.821 120.771 119.950 0.000 0.000 2.661 63 F HA 0.231 4.758 4.527 0.000 0.000 0.306 63 F C 0.234 175.984 175.800 -0.083 0.000 1.094 63 F CA -0.467 57.519 58.000 -0.023 0.000 1.254 63 F CB 0.405 39.396 39.000 -0.014 0.000 1.040 63 F HN -0.200 nan 8.300 nan 0.000 0.562 64 K N 0.581 120.981 120.400 0.000 0.000 2.412 64 K HA 0.366 4.686 4.320 0.000 0.000 0.281 64 K C 1.278 177.795 176.600 -0.138 0.000 1.027 64 K CA 1.060 57.266 56.287 -0.135 0.000 0.989 64 K CB 0.320 32.765 32.500 -0.091 0.000 0.935 64 K HN 0.408 nan 8.250 nan 0.000 0.475 65 G N 3.602 112.275 108.800 -0.213 0.000 2.225 65 G HA2 -0.336 3.625 3.960 0.000 0.000 0.254 65 G HA3 -0.336 3.625 3.960 0.000 0.000 0.254 65 G C 0.813 175.654 174.900 -0.098 0.000 0.988 65 G CA 0.724 45.737 45.100 -0.145 0.000 0.625 65 G HN 0.726 nan 8.290 nan 0.000 0.527 66 K N 0.373 120.736 120.400 -0.063 0.000 2.225 66 K HA 0.679 4.999 4.320 0.000 0.000 0.204 66 K C 1.295 177.866 176.600 -0.048 0.000 1.047 66 K CA 1.060 57.340 56.287 -0.011 0.000 0.970 66 K CB 0.201 32.761 32.500 0.099 0.000 0.939 66 K HN 0.792 nan 8.250 nan 0.000 0.472 67 A N 0.878 123.669 122.820 -0.049 0.000 2.317 67 A HA 0.536 4.856 4.320 0.000 0.000 0.327 67 A C -1.030 176.496 177.584 -0.096 0.000 1.178 67 A CA -0.527 51.452 52.037 -0.097 0.000 0.817 67 A CB 1.506 20.452 19.000 -0.090 0.000 1.189 67 A HN 0.225 nan 8.150 nan 0.000 0.489 68 T N 2.891 117.389 114.554 -0.094 0.000 2.848 68 T HA 0.524 4.874 4.350 0.000 0.000 0.285 68 T C -0.527 174.156 174.700 -0.029 0.000 0.995 68 T CA -0.223 61.874 62.100 -0.005 0.000 0.970 68 T CB 0.769 69.600 68.868 -0.063 0.000 0.976 68 T HN 0.471 nan 8.240 nan 0.000 0.441 69 L N 3.512 124.788 121.223 0.088 0.000 2.275 69 L HA 0.605 4.945 4.340 0.000 0.000 0.288 69 L C 0.326 177.199 176.870 0.005 0.000 1.046 69 L CA -0.601 54.197 54.840 -0.069 0.000 0.805 69 L CB 1.165 43.159 42.059 -0.108 0.000 1.193 69 L HN 0.646 nan 8.230 nan 0.000 0.426 70 T N 1.563 116.121 114.554 0.007 0.000 2.907 70 T HA 0.767 5.117 4.350 0.000 0.000 0.290 70 T C -0.510 174.269 174.700 0.132 0.000 1.066 70 T CA -0.620 61.514 62.100 0.056 0.000 1.012 70 T CB 2.779 71.665 68.868 0.029 0.000 1.184 70 T HN 0.218 nan 8.240 nan 0.000 0.522 71 V N 0.787 120.785 119.914 0.141 0.000 3.049 71 V HA 0.669 4.789 4.120 0.000 0.000 0.309 71 V C -1.612 174.585 176.094 0.172 0.000 1.148 71 V CA -0.853 61.582 62.300 0.225 0.000 0.990 71 V CB 2.413 34.388 31.823 0.254 0.000 1.039 71 V HN 1.055 nan 8.190 nan 0.000 0.430 72 D N 1.310 121.816 120.400 0.178 0.000 2.336 72 D HA 0.379 5.019 4.640 0.000 0.000 0.248 72 D C 0.620 176.954 176.300 0.057 0.000 1.326 72 D CA -0.447 53.605 54.000 0.088 0.000 0.973 72 D CB 1.355 42.171 40.800 0.026 0.000 1.255 72 D HN 0.415 nan 8.370 nan 0.000 0.558 73 K N 0.823 121.303 120.400 0.132 0.000 1.991 73 K HA -0.168 4.152 4.320 0.000 0.000 0.212 73 K C 2.030 178.624 176.600 -0.010 0.000 1.049 73 K CA 1.699 58.068 56.287 0.136 0.000 0.932 73 K CB -0.247 32.354 32.500 0.168 0.000 0.717 73 K HN 0.531 nan 8.250 nan 0.000 0.441 74 S N 1.052 116.748 115.700 -0.005 0.000 2.400 74 S HA -0.215 4.255 4.470 0.000 0.000 0.234 74 S C 1.895 176.450 174.600 -0.076 0.000 1.049 74 S CA 1.955 60.136 58.200 -0.031 0.000 1.039 74 S CB -0.507 62.682 63.200 -0.018 0.000 0.856 74 S HN 0.368 nan 8.310 nan 0.000 0.465 75 S N -0.502 115.130 115.700 -0.113 0.000 2.593 75 S HA 0.415 4.885 4.470 0.000 0.000 0.236 75 S C 0.334 174.762 174.600 -0.287 0.000 0.991 75 S CA 0.135 58.245 58.200 -0.150 0.000 0.963 75 S CB -0.345 62.794 63.200 -0.101 0.000 0.865 75 S HN 0.496 nan 8.310 nan 0.000 0.488 76 S N 1.384 116.796 115.700 -0.480 0.000 3.378 76 S HA -0.125 4.345 4.470 0.000 0.000 0.365 76 S C -0.061 173.945 174.600 -0.989 0.000 0.951 76 S CA 1.054 58.564 58.200 -1.150 0.000 1.274 76 S CB -2.087 60.629 63.200 -0.806 0.000 0.915 76 S HN 0.800 nan 8.310 nan 0.000 0.513 77 T N 1.224 115.417 114.554 -0.601 0.000 2.886 77 T HA 0.711 5.061 4.350 0.000 0.000 0.292 77 T C -0.149 174.615 174.700 0.107 0.000 1.012 77 T CA -0.133 61.862 62.100 -0.176 0.000 0.982 77 T CB 1.999 70.829 68.868 -0.064 0.000 1.018 77 T HN 0.560 nan 8.240 nan 0.000 0.451 78 A N 2.519 125.515 122.820 0.293 0.000 2.287 78 A HA 0.770 5.090 4.320 0.000 0.000 0.317 78 A C 0.205 178.082 177.584 0.487 0.000 1.220 78 A CA -0.746 51.568 52.037 0.461 0.000 0.835 78 A CB 0.535 19.875 19.000 0.567 0.000 1.180 78 A HN 0.873 nan 8.150 nan 0.000 0.500 79 S N 2.419 118.298 115.700 0.298 0.000 2.532 79 S HA 0.794 5.264 4.470 0.000 0.000 0.301 79 S C -0.401 174.102 174.600 -0.163 0.000 1.083 79 S CA -0.643 57.634 58.200 0.128 0.000 1.025 79 S CB 1.489 64.719 63.200 0.051 0.000 1.056 79 S HN 1.049 nan 8.310 nan 0.000 0.494 80 M N 2.372 121.672 119.600 -0.500 0.000 2.395 80 M HA 0.521 5.001 4.480 0.000 0.000 0.307 80 M C -1.079 174.950 176.300 -0.451 0.000 1.091 80 M CA -0.342 54.513 55.300 -0.742 0.000 0.919 80 M CB 2.076 33.723 32.600 -1.589 0.000 1.662 80 M HN 0.954 nan 8.290 nan 0.000 0.440 81 Q N 3.610 123.211 119.800 -0.331 0.000 2.359 81 Q HA 0.897 5.237 4.340 0.000 0.000 0.275 81 Q C -2.004 173.860 176.000 -0.226 0.000 1.082 81 Q CA -0.818 54.844 55.803 -0.235 0.000 0.849 81 Q CB 2.121 30.767 28.738 -0.152 0.000 1.377 81 Q HN 0.886 nan 8.270 nan 0.000 0.452 82 L N 0.929 122.155 121.223 0.005 0.000 2.700 82 L HA 0.479 4.819 4.340 0.000 0.000 0.255 82 L C -1.103 175.787 176.870 0.034 0.000 0.933 82 L CA -0.670 54.183 54.840 0.022 0.000 0.920 82 L CB 2.388 44.454 42.059 0.012 0.000 1.472 82 L HN 0.912 nan 8.230 nan 0.000 0.426 83 T N -2.995 111.590 114.554 0.052 0.000 2.816 83 T HA 0.250 4.600 4.350 0.000 0.000 0.299 83 T C 0.740 175.482 174.700 0.070 0.000 1.230 83 T CA 0.145 62.276 62.100 0.053 0.000 1.007 83 T CB 1.760 70.655 68.868 0.045 0.000 1.289 83 T HN 0.601 nan 8.240 nan 0.000 0.508 84 S N -0.040 115.698 115.700 0.064 0.000 2.409 84 S HA -0.266 4.204 4.470 0.000 0.000 0.237 84 S C 1.546 176.198 174.600 0.086 0.000 1.060 84 S CA 2.522 60.765 58.200 0.073 0.000 1.052 84 S CB -0.805 62.429 63.200 0.057 0.000 0.871 84 S HN 0.784 nan 8.310 nan 0.000 0.465 85 E N -0.289 119.960 120.200 0.083 0.000 2.358 85 E HA -0.066 4.284 4.350 0.000 0.000 0.195 85 E C 1.033 177.713 176.600 0.133 0.000 1.010 85 E CA 0.750 57.207 56.400 0.095 0.000 0.856 85 E CB -0.023 29.724 29.700 0.079 0.000 0.795 85 E HN 0.612 nan 8.360 nan 0.000 0.504 86 D N 0.308 120.798 120.400 0.150 0.000 2.347 86 D HA -0.022 4.618 4.640 0.000 0.000 0.215 86 D C 0.060 176.506 176.300 0.243 0.000 0.976 86 D CA 0.312 54.445 54.000 0.221 0.000 0.884 86 D CB 0.190 41.101 40.800 0.186 0.000 0.915 86 D HN -0.077 nan 8.370 nan 0.000 0.526 87 S N 0.684 116.484 115.700 0.166 0.000 2.571 87 S HA 0.361 4.831 4.470 0.000 0.000 0.297 87 S C 0.298 174.953 174.600 0.092 0.000 1.234 87 S CA -0.179 58.107 58.200 0.144 0.000 1.120 87 S CB 0.620 63.894 63.200 0.123 0.000 0.923 87 S HN 0.348 nan 8.310 nan 0.000 0.504 88 A N 3.518 126.369 122.820 0.053 0.000 2.483 88 A HA 0.613 4.933 4.320 0.000 0.000 0.294 88 A C -1.333 176.082 177.584 -0.282 0.000 1.077 88 A CA -0.725 51.209 52.037 -0.171 0.000 0.633 88 A CB 0.625 19.433 19.000 -0.321 0.000 1.318 88 A HN 0.483 nan 8.150 nan 0.000 0.455 89 V N 0.790 120.478 119.914 -0.377 0.000 2.439 89 V HA 0.510 4.630 4.120 0.000 0.000 0.282 89 V C -1.284 174.503 176.094 -0.511 0.000 1.039 89 V CA -0.050 62.044 62.300 -0.343 0.000 0.913 89 V CB 0.744 32.372 31.823 -0.324 0.000 0.983 89 V HN 0.639 nan 8.190 nan 0.000 0.460 90 Y N 4.166 124.358 120.300 -0.179 0.000 2.328 90 Y HA 0.606 5.156 4.550 -0.000 0.000 0.336 90 Y C -0.327 175.546 175.900 -0.044 0.000 0.960 90 Y CA -0.677 57.408 58.100 -0.024 0.000 1.134 90 Y CB 1.212 39.732 38.460 0.099 0.000 1.166 90 Y HN 0.526 nan 8.280 nan 0.000 0.464 91 Y N 1.664 122.153 120.300 0.314 0.000 2.457 91 Y HA 0.589 5.139 4.550 -0.000 0.000 0.333 91 Y C 0.202 176.071 175.900 -0.052 0.000 1.119 91 Y CA -1.164 57.053 58.100 0.194 0.000 1.143 91 Y CB 1.383 40.035 38.460 0.321 0.000 1.230 91 Y HN 0.673 nan 8.280 nan 0.000 0.469 92 c N -0.077 118.409 118.600 -0.189 0.000 2.417 92 c HA 0.890 5.460 4.570 0.000 0.000 0.324 92 c C -0.088 173.743 174.090 -0.432 0.000 1.240 92 c CA -0.788 55.041 56.329 -0.834 0.000 1.632 92 c CB 0.680 42.460 42.510 -1.218 0.000 2.241 92 c HN 0.794 nan 8.230 nan 0.000 0.499 93 S N 1.364 116.785 115.700 -0.466 0.000 2.632 93 S HA 0.717 5.187 4.470 0.000 0.000 0.289 93 S C -1.055 173.388 174.600 -0.262 0.000 1.115 93 S CA -0.614 57.323 58.200 -0.439 0.000 0.889 93 S CB 1.587 64.332 63.200 -0.759 0.000 1.116 93 S HN 0.977 nan 8.310 nan 0.000 0.486 94 R N 0.877 121.255 120.500 -0.203 0.000 2.589 94 R HA 0.588 4.928 4.340 0.000 0.000 0.293 94 R C 0.495 176.697 176.300 -0.163 0.000 0.963 94 R CA -0.332 55.685 56.100 -0.137 0.000 0.905 94 R CB 1.213 31.398 30.300 -0.192 0.000 1.144 94 R HN 0.799 nan 8.270 nan 0.000 0.459 95 G N -0.010 108.727 108.800 -0.104 0.000 2.531 95 G HA2 0.460 4.420 3.960 0.000 0.000 0.253 95 G HA3 0.460 4.420 3.960 0.000 0.000 0.253 95 G C 0.399 175.239 174.900 -0.101 0.000 1.439 95 G CA 0.206 45.228 45.100 -0.130 0.000 1.056 95 G HN 0.745 nan 8.290 nan 0.000 0.555 96 G N -2.161 106.453 108.800 -0.310 0.000 3.655 96 G HA2 -0.105 3.855 3.960 0.000 0.000 0.219 96 G HA3 -0.105 3.855 3.960 0.000 0.000 0.219 96 G C 0.900 175.664 174.900 -0.227 0.000 0.933 96 G CA 0.327 45.268 45.100 -0.266 0.000 0.856 96 G HN 0.394 nan 8.290 nan 0.000 0.523 97 I N 2.643 123.038 120.570 -0.291 0.000 3.226 97 I HA 0.266 4.436 4.170 0.000 0.000 0.277 97 I C 1.202 177.230 176.117 -0.150 0.000 1.243 97 I CA 0.776 61.954 61.300 -0.203 0.000 1.459 97 I CB -0.255 37.635 38.000 -0.183 0.000 1.093 97 I HN 0.596 nan 8.210 nan 0.000 0.453 101 A N 0.827 123.560 122.820 -0.145 0.000 1.935 101 A HA 0.243 4.563 4.320 0.000 0.000 0.214 101 A C -0.196 177.026 177.584 -0.603 0.000 1.178 101 A CA 1.308 53.130 52.037 -0.358 0.000 0.640 101 A CB 0.014 18.723 19.000 -0.486 0.000 0.825 101 A HN 0.518 nan 8.150 nan 0.000 0.447 102 Y N -2.630 117.624 120.300 -0.077 0.000 2.442 102 Y HA 0.515 5.065 4.550 0.000 0.000 0.344 102 Y C -0.997 174.862 175.900 -0.068 0.000 0.976 102 Y CA -1.224 56.875 58.100 -0.002 0.000 1.040 102 Y CB 1.111 39.494 38.460 -0.130 0.000 1.228 102 Y HN 0.281 nan 8.280 nan 0.000 0.451 103 W N 0.895 122.226 121.300 0.053 0.000 2.706 103 W HA 0.744 5.404 4.660 -0.000 0.000 0.346 103 W C 0.356 176.890 176.519 0.026 0.000 1.071 103 W CA -1.192 56.144 57.345 -0.014 0.000 1.206 103 W CB 1.439 30.802 29.460 -0.161 0.000 1.413 103 W HN 0.697 nan 8.180 nan 0.000 0.542 104 G N 0.547 109.527 108.800 0.300 0.000 2.522 104 G HA2 0.222 4.183 3.960 0.000 0.000 0.304 104 G HA3 0.222 4.183 3.960 0.000 0.000 0.304 104 G C 0.328 175.431 174.900 0.338 0.000 1.210 104 G CA -0.384 44.857 45.100 0.236 0.000 0.960 104 G HN 0.405 nan 8.290 nan 0.000 0.497 105 Q N -0.428 119.522 119.800 0.249 0.000 2.230 105 Q HA 0.170 4.510 4.340 0.000 0.000 0.202 105 Q C 1.339 177.547 176.000 0.346 0.000 0.963 105 Q CA 1.077 57.036 55.803 0.261 0.000 0.866 105 Q CB -0.231 28.592 28.738 0.141 0.000 0.931 105 Q HN 1.224 nan 8.270 nan 0.000 0.452 106 G N -0.277 108.662 108.800 0.232 0.000 2.570 106 G HA2 -0.102 3.858 3.960 0.000 0.000 0.686 106 G HA3 -0.102 3.858 3.960 0.000 0.000 0.686 106 G C -0.899 173.965 174.900 -0.060 0.000 1.257 106 G CA -0.480 44.553 45.100 -0.112 0.000 0.846 106 G HN 0.025 nan 8.290 nan 0.000 0.627 107 T N 1.119 115.636 114.554 -0.061 0.000 2.861 107 T HA 0.697 5.047 4.350 0.000 0.000 0.287 107 T C 0.054 174.770 174.700 0.027 0.000 1.003 107 T CA -0.046 62.071 62.100 0.028 0.000 0.977 107 T CB 1.615 70.550 68.868 0.111 0.000 0.996 107 T HN 0.857 nan 8.240 nan 0.000 0.448 108 T N 2.712 117.268 114.554 0.004 0.000 2.781 108 T HA 0.471 4.821 4.350 0.000 0.000 0.305 108 T C 0.018 174.742 174.700 0.039 0.000 1.001 108 T CA -0.568 61.530 62.100 -0.004 0.000 0.950 108 T CB 0.470 69.302 68.868 -0.060 0.000 0.955 108 T HN 0.314 nan 8.240 nan 0.000 0.471 109 V N 4.014 124.000 119.914 0.119 0.000 2.394 109 V HA 0.457 4.577 4.120 0.000 0.000 0.282 109 V C 0.418 176.568 176.094 0.094 0.000 1.031 109 V CA -0.589 61.775 62.300 0.107 0.000 0.881 109 V CB 1.611 33.525 31.823 0.151 0.000 0.982 109 V HN 0.901 nan 8.190 nan 0.000 0.451 110 T N 4.535 119.121 114.554 0.054 0.000 2.786 110 T HA 0.512 4.862 4.350 0.000 0.000 0.283 110 T C -0.380 174.373 174.700 0.089 0.000 0.992 110 T CA -0.326 61.816 62.100 0.069 0.000 0.954 110 T CB 1.468 70.347 68.868 0.019 0.000 0.934 110 T HN 0.361 nan 8.240 nan 0.000 0.440 111 V N 3.485 123.466 119.914 0.111 0.000 2.347 111 V HA 0.831 4.951 4.120 0.000 0.000 0.280 111 V C 0.098 176.269 176.094 0.128 0.000 1.021 111 V CA -0.458 61.903 62.300 0.103 0.000 0.847 111 V CB 0.946 32.824 31.823 0.091 0.000 0.990 111 V HN 0.971 nan 8.190 nan 0.000 0.444 112 S N 3.211 118.993 115.700 0.136 0.000 2.614 112 S HA 0.273 4.743 4.470 0.000 0.000 0.280 112 S C -0.043 174.628 174.600 0.118 0.000 1.111 112 S CA -0.184 58.102 58.200 0.142 0.000 0.847 112 S CB 1.873 65.229 63.200 0.260 0.000 1.079 112 S HN 0.479 nan 8.310 nan 0.000 0.452 113 S N 1.424 117.156 115.700 0.053 0.000 2.614 113 S HA 0.523 4.993 4.470 0.000 0.000 0.230 113 S C 0.660 175.250 174.600 -0.017 0.000 0.952 113 S CA 0.270 58.485 58.200 0.026 0.000 0.949 113 S CB -0.379 62.824 63.200 0.004 0.000 0.786 113 S HN 0.992 nan 8.310 nan 0.000 0.478 114 A N 1.992 124.771 122.820 -0.069 0.000 2.332 114 A HA 0.502 4.822 4.320 0.000 0.000 0.258 114 A C 0.191 177.722 177.584 -0.088 0.000 1.087 114 A CA -0.329 51.548 52.037 -0.267 0.000 0.802 114 A CB 0.404 18.902 19.000 -0.838 0.000 1.042 114 A HN 0.205 nan 8.150 nan 0.000 0.489 115 K N 1.290 121.633 120.400 -0.095 0.000 2.143 115 K HA 0.354 4.674 4.320 0.000 0.000 0.272 115 K C -0.077 176.656 176.600 0.222 0.000 1.001 115 K CA -0.272 56.055 56.287 0.066 0.000 0.915 115 K CB 0.622 33.139 32.500 0.029 0.000 1.047 115 K HN 0.674 nan 8.250 nan 0.000 0.458 116 T N 1.901 116.624 114.554 0.282 0.000 2.946 116 T HA 0.075 4.425 4.350 0.000 0.000 0.311 116 T C 0.035 174.907 174.700 0.287 0.000 1.063 116 T CA 0.439 62.750 62.100 0.352 0.000 1.139 116 T CB 0.121 69.115 68.868 0.210 0.000 0.994 116 T HN 0.392 nan 8.240 nan 0.000 0.547 117 T N 2.489 117.255 114.554 0.352 0.000 3.031 117 T HA 0.565 4.915 4.350 0.000 0.000 0.305 117 T C 0.200 175.033 174.700 0.221 0.000 0.985 117 T CA -0.656 61.583 62.100 0.231 0.000 1.008 117 T CB 1.163 70.132 68.868 0.168 0.000 1.005 117 T HN 0.849 nan 8.240 nan 0.000 0.444 118 A N 5.829 128.754 122.820 0.175 0.000 2.555 118 A HA 0.472 4.792 4.320 0.000 0.000 0.233 118 A C -1.943 175.671 177.584 0.050 0.000 1.060 118 A CA -0.506 51.611 52.037 0.134 0.000 0.759 118 A CB -0.267 18.789 19.000 0.093 0.000 0.995 118 A HN 0.522 nan 8.150 nan 0.000 0.506 119 P HA 0.367 nan 4.420 nan 0.000 0.280 119 P C -0.785 176.446 177.300 -0.116 0.000 1.272 119 P CA -0.498 62.556 63.100 -0.077 0.000 0.819 119 P CB 1.346 32.892 31.700 -0.256 0.000 1.122 120 S N -0.133 115.448 115.700 -0.197 0.000 2.707 120 S HA 0.337 4.807 4.470 0.000 0.000 0.312 120 S C -0.313 173.923 174.600 -0.606 0.000 1.116 120 S CA -0.580 57.394 58.200 -0.377 0.000 1.078 120 S CB 0.754 63.702 63.200 -0.420 0.000 0.997 120 S HN 0.165 nan 8.310 nan 0.000 0.477 121 V N 4.688 124.334 119.914 -0.446 0.000 2.364 121 V HA 0.367 4.487 4.120 0.000 0.000 0.272 121 V C -1.224 174.715 176.094 -0.260 0.000 1.036 121 V CA -0.513 61.584 62.300 -0.338 0.000 0.880 121 V CB -0.126 31.586 31.823 -0.184 0.000 0.991 121 V HN 0.743 nan 8.190 nan 0.000 0.460 122 Y N 6.547 126.856 120.300 0.015 0.000 2.356 122 Y HA 0.452 5.002 4.550 0.000 0.000 0.334 122 Y C -1.926 174.000 175.900 0.042 0.000 0.958 122 Y CA -3.738 54.379 58.100 0.029 0.000 1.196 122 Y CB 1.163 39.643 38.460 0.032 0.000 1.137 122 Y HN 0.468 nan 8.280 nan 0.000 0.485 123 P HA 0.062 nan 4.420 nan 0.000 0.266 123 P C -0.691 176.694 177.300 0.142 0.000 1.195 123 P CA 0.209 63.404 63.100 0.159 0.000 0.768 123 P CB 1.408 33.195 31.700 0.145 0.000 0.838 124 L N 2.206 123.502 121.223 0.122 0.000 2.366 124 L HA 0.546 4.886 4.340 0.000 0.000 0.266 124 L C 0.427 177.311 176.870 0.022 0.000 1.010 124 L CA -0.614 54.273 54.840 0.079 0.000 0.879 124 L CB 1.335 43.444 42.059 0.083 0.000 1.228 124 L HN 0.405 nan 8.230 nan 0.000 0.439 125 A N 4.528 127.365 122.820 0.028 0.000 2.299 125 A HA 0.976 5.296 4.320 0.000 0.000 0.332 125 A C -2.442 175.144 177.584 0.003 0.000 1.131 125 A CA -1.388 50.642 52.037 -0.011 0.000 0.844 125 A CB 0.566 19.640 19.000 0.124 0.000 1.251 125 A HN 0.404 nan 8.150 nan 0.000 0.486 126 P HA 0.408 nan 4.420 nan 0.000 0.272 126 P C -0.729 176.625 177.300 0.090 0.000 1.240 126 P CA -0.215 62.908 63.100 0.037 0.000 0.791 126 P CB 0.462 32.199 31.700 0.061 0.000 0.978 127 V N 0.324 120.277 119.914 0.065 0.000 2.732 127 V HA 0.173 4.293 4.120 0.000 0.000 0.310 127 V C 0.193 176.324 176.094 0.062 0.000 1.053 127 V CA -0.794 61.543 62.300 0.062 0.000 0.957 127 V CB 1.180 33.026 31.823 0.039 0.000 1.018 127 V HN 0.835 nan 8.190 nan 0.000 0.452 128 C N 2.508 121.841 119.300 0.055 0.000 1.694 128 C HA 0.371 4.831 4.460 0.000 0.000 0.433 128 C C 1.169 176.183 174.990 0.040 0.000 1.519 128 C CA -0.086 58.959 59.018 0.045 0.000 1.542 128 C CB -2.507 25.252 27.740 0.032 0.000 2.847 128 C HN 1.926 nan 8.230 nan 0.000 0.589 129 G N 3.071 111.897 108.800 0.042 0.000 3.276 129 G HA2 0.145 4.105 3.960 0.000 0.000 0.679 129 G HA3 0.145 4.105 3.960 0.000 0.000 0.679 129 G C -0.927 173.995 174.900 0.036 0.000 0.911 129 G CA 0.209 45.330 45.100 0.035 0.000 0.797 129 G HN 1.447 nan 8.290 nan 0.000 0.503 130 D N 0.949 121.370 120.400 0.036 0.000 2.450 130 D HA 0.761 5.401 4.640 0.000 0.000 0.238 130 D C 1.495 177.809 176.300 0.022 0.000 1.020 130 D CA 0.339 54.357 54.000 0.031 0.000 1.010 130 D CB 0.951 41.775 40.800 0.040 0.000 1.342 130 D HN 0.361 nan 8.370 nan 0.000 0.530 131 T N -0.048 114.516 114.554 0.016 0.000 2.674 131 T HA -0.062 4.288 4.350 0.000 0.000 0.198 131 T C 0.524 175.232 174.700 0.013 0.000 1.562 131 T CA 1.010 63.117 62.100 0.013 0.000 1.491 131 T CB -0.571 68.303 68.868 0.009 0.000 0.915 131 T HN 0.547 nan 8.240 nan 0.000 0.365 132 T N 1.789 116.349 114.554 0.011 0.000 3.250 132 T HA 0.512 4.862 4.350 0.000 0.000 0.391 132 T C 0.286 174.993 174.700 0.011 0.000 1.502 132 T CA -0.493 61.613 62.100 0.011 0.000 1.320 132 T CB 0.455 69.328 68.868 0.008 0.000 1.102 132 T HN 0.600 nan 8.240 nan 0.000 0.610 133 G N 1.116 109.926 108.800 0.016 0.000 2.432 133 G HA2 0.394 4.354 3.960 0.000 0.000 0.239 133 G HA3 0.394 4.354 3.960 0.000 0.000 0.239 133 G C 0.609 175.518 174.900 0.016 0.000 1.291 133 G CA -0.148 44.964 45.100 0.019 0.000 0.863 133 G HN 0.660 nan 8.290 nan 0.000 0.560 134 S N -0.024 115.683 115.700 0.012 0.000 3.916 134 S HA 0.247 4.717 4.470 0.000 0.000 0.231 134 S C 0.579 175.183 174.600 0.008 0.000 1.161 134 S CA -0.075 58.131 58.200 0.009 0.000 0.938 134 S CB 0.631 63.833 63.200 0.002 0.000 1.170 134 S HN 0.516 nan 8.310 nan 0.000 0.508 135 S N 1.284 116.983 115.700 -0.003 0.000 2.454 135 S HA 0.769 5.239 4.470 0.000 0.000 0.306 135 S C -0.917 173.671 174.600 -0.020 0.000 1.100 135 S CA -0.500 57.691 58.200 -0.017 0.000 1.087 135 S CB 2.164 65.344 63.200 -0.034 0.000 1.019 135 S HN 0.463 nan 8.310 nan 0.000 0.480 136 V N 3.571 123.469 119.914 -0.026 0.000 2.732 136 V HA 0.830 4.950 4.120 0.000 0.000 0.310 136 V C -0.111 175.907 176.094 -0.126 0.000 1.053 136 V CA -0.359 61.916 62.300 -0.043 0.000 0.957 136 V CB 2.009 33.842 31.823 0.016 0.000 1.018 136 V HN 0.988 nan 8.190 nan 0.000 0.452 137 T N 4.958 119.427 114.554 -0.141 0.000 2.829 137 T HA 0.741 5.091 4.350 0.000 0.000 0.280 137 T C -0.947 173.598 174.700 -0.257 0.000 0.999 137 T CA -0.581 61.404 62.100 -0.192 0.000 0.983 137 T CB 1.336 70.135 68.868 -0.115 0.000 0.968 137 T HN 0.423 nan 8.240 nan 0.000 0.446 138 L N 2.392 123.400 121.223 -0.358 0.000 2.298 138 L HA 0.979 5.319 4.340 0.000 0.000 0.268 138 L C 0.788 177.528 176.870 -0.218 0.000 1.010 138 L CA -0.309 54.304 54.840 -0.380 0.000 0.812 138 L CB 1.904 43.602 42.059 -0.602 0.000 1.331 138 L HN 1.123 nan 8.230 nan 0.000 0.450 139 G N -1.412 107.350 108.800 -0.063 0.000 2.694 139 G HA2 0.589 4.549 3.960 0.000 0.000 0.290 139 G HA3 0.589 4.549 3.960 0.000 0.000 0.290 139 G C -2.103 172.973 174.900 0.294 0.000 1.386 139 G CA -0.435 44.744 45.100 0.131 0.000 0.872 139 G HN 0.638 nan 8.290 nan 0.000 0.475 140 c N 0.782 119.578 118.600 0.326 0.000 2.705 140 c HA 0.602 5.172 4.570 0.000 0.000 0.369 140 c C -1.191 172.984 174.090 0.140 0.000 1.069 140 c CA -0.719 55.745 56.329 0.226 0.000 1.260 140 c CB 0.117 42.719 42.510 0.154 0.000 1.764 140 c HN 0.840 nan 8.230 nan 0.000 0.469 141 L N 7.159 128.449 121.223 0.111 0.000 2.272 141 L HA 0.794 5.134 4.340 0.000 0.000 0.289 141 L C -0.693 176.178 176.870 0.001 0.000 1.032 141 L CA 0.106 55.002 54.840 0.093 0.000 0.810 141 L CB 1.564 43.714 42.059 0.151 0.000 1.205 141 L HN 0.491 nan 8.230 nan 0.000 0.422 142 V N 5.961 125.866 119.914 -0.015 0.000 2.313 142 V HA 0.525 4.645 4.120 0.000 0.000 0.278 142 V C -0.141 175.975 176.094 0.037 0.000 1.017 142 V CA -0.634 61.608 62.300 -0.096 0.000 0.823 142 V CB 0.912 32.618 31.823 -0.195 0.000 1.010 142 V HN 0.864 nan 8.190 nan 0.000 0.443 143 K N 2.845 123.247 120.400 0.003 0.000 2.443 143 K HA 0.813 5.133 4.320 0.000 0.000 0.251 143 K C 0.381 177.060 176.600 0.131 0.000 0.972 143 K CA -0.146 56.220 56.287 0.132 0.000 0.833 143 K CB 2.174 34.748 32.500 0.123 0.000 1.317 143 K HN 1.013 nan 8.250 nan 0.000 0.441 144 G N 1.675 110.562 108.800 0.145 0.000 2.324 144 G HA2 -0.253 3.707 3.960 0.000 0.000 0.292 144 G HA3 -0.253 3.707 3.960 0.000 0.000 0.292 144 G C -0.823 174.156 174.900 0.131 0.000 1.079 144 G CA 0.890 46.044 45.100 0.090 0.000 1.026 144 G HN 0.787 nan 8.290 nan 0.000 0.506 145 Y N -1.934 118.389 120.300 0.038 0.000 2.598 145 Y HA 0.903 5.453 4.550 0.000 0.000 0.340 145 Y C -0.587 175.452 175.900 0.230 0.000 1.038 145 Y CA -3.393 54.698 58.100 -0.014 0.000 1.100 145 Y CB 1.567 39.846 38.460 -0.301 0.000 1.281 145 Y HN 0.606 nan 8.280 nan 0.000 0.488 146 F N 2.856 122.868 119.950 0.103 0.000 2.680 146 F HA 0.502 5.029 4.527 0.000 0.000 0.315 146 F C -2.855 173.211 175.800 0.443 0.000 1.099 146 F CA -1.693 56.434 58.000 0.213 0.000 1.033 146 F CB 1.925 40.947 39.000 0.036 0.000 1.285 146 F HN 0.456 nan 8.300 nan 0.000 0.457 147 P HA 0.229 nan 4.420 nan 0.000 0.335 147 P C -0.886 176.412 177.300 -0.004 0.000 1.388 147 P CA 0.321 62.870 63.100 -0.919 0.000 0.859 147 P CB 1.044 32.256 31.700 -0.813 0.000 2.107 148 E N -0.599 119.544 120.200 -0.096 0.000 2.232 148 E HA 0.432 4.782 4.350 0.000 0.000 0.264 148 E C -1.865 174.731 176.600 -0.007 0.000 0.973 148 E CA -1.683 54.695 56.400 -0.037 0.000 0.849 148 E CB 1.108 30.669 29.700 -0.233 0.000 1.198 148 E HN 0.369 nan 8.360 nan 0.000 0.407 149 P HA 0.402 nan 4.420 nan 0.000 0.349 149 P C -0.959 176.402 177.300 0.101 0.000 1.263 149 P CA -0.503 62.611 63.100 0.023 0.000 0.783 149 P CB 1.219 32.896 31.700 -0.039 0.000 1.657 150 V N -0.580 119.320 119.914 -0.023 0.000 2.624 150 V HA 0.234 4.354 4.120 0.000 0.000 0.294 150 V C -0.886 175.132 176.094 -0.128 0.000 1.077 150 V CA -0.258 61.965 62.300 -0.127 0.000 0.905 150 V CB 1.371 32.893 31.823 -0.501 0.000 1.025 150 V HN 0.462 nan 8.190 nan 0.000 0.440 151 T N 8.087 122.581 114.554 -0.100 0.000 2.752 151 T HA 0.467 4.817 4.350 0.000 0.000 0.295 151 T C -0.167 174.450 174.700 -0.138 0.000 0.923 151 T CA 0.432 62.474 62.100 -0.096 0.000 1.112 151 T CB 0.489 69.315 68.868 -0.071 0.000 0.884 151 T HN 0.622 nan 8.240 nan 0.000 0.525 161 S N 0.043 115.765 115.700 0.037 0.000 3.419 161 S HA -0.230 4.240 4.470 0.000 0.000 0.350 161 S C 1.527 176.144 174.600 0.028 0.000 1.128 161 S CA 1.664 59.874 58.200 0.017 0.000 0.999 161 S CB -1.375 61.838 63.200 0.020 0.000 0.923 161 S HN 1.132 nan 8.310 nan 0.000 0.522 162 G N -0.322 108.508 108.800 0.050 0.000 2.220 162 G HA2 -0.412 3.548 3.960 0.000 0.000 0.269 162 G HA3 -0.412 3.548 3.960 0.000 0.000 0.269 162 G C 1.118 176.059 174.900 0.067 0.000 0.977 162 G CA 1.283 46.420 45.100 0.062 0.000 0.634 162 G HN 1.591 nan 8.290 nan 0.000 0.539 163 S N -0.533 115.205 115.700 0.063 0.000 2.365 163 S HA 0.040 4.510 4.470 0.000 0.000 0.225 163 S C 1.315 175.950 174.600 0.058 0.000 1.039 163 S CA 1.452 59.684 58.200 0.052 0.000 1.033 163 S CB -0.131 63.098 63.200 0.049 0.000 0.887 163 S HN 1.514 nan 8.310 nan 0.000 0.447 164 L N 2.511 123.785 121.223 0.085 0.000 2.295 164 L HA 0.545 4.885 4.340 0.000 0.000 0.288 164 L C 0.577 177.503 176.870 0.092 0.000 1.079 164 L CA 0.376 55.259 54.840 0.071 0.000 0.830 164 L CB 0.876 42.978 42.059 0.073 0.000 1.200 164 L HN 0.369 nan 8.230 nan 0.000 0.438 165 S N 1.141 116.869 115.700 0.046 0.000 2.787 165 S HA 0.230 4.700 4.470 0.000 0.000 0.255 165 S C 0.485 175.083 174.600 -0.004 0.000 1.051 165 S CA 0.024 58.254 58.200 0.051 0.000 1.124 165 S CB -0.115 63.118 63.200 0.055 0.000 1.104 165 S HN 0.620 nan 8.310 nan 0.000 0.623 166 S N 1.153 116.830 115.700 -0.038 0.000 2.480 166 S HA 0.671 5.141 4.470 0.000 0.000 0.286 166 S C 0.627 175.151 174.600 -0.127 0.000 1.180 166 S CA 0.680 58.840 58.200 -0.067 0.000 1.075 166 S CB 0.224 63.393 63.200 -0.052 0.000 0.996 166 S HN 1.751 nan 8.310 nan 0.000 0.487 170 H N 0.812 119.856 119.070 -0.044 0.000 3.021 170 H HA 0.368 4.924 4.556 0.000 0.000 0.293 170 H C -0.827 174.342 175.328 -0.265 0.000 1.244 170 H CA -0.492 55.419 56.048 -0.228 0.000 1.596 170 H CB 1.529 31.101 29.762 -0.316 0.000 1.720 170 H HN 0.633 nan 8.280 nan 0.000 0.537 171 T N 3.647 118.166 114.554 -0.059 0.000 2.749 171 T HA 0.193 4.543 4.350 0.000 0.000 0.295 171 T C 0.066 174.673 174.700 -0.154 0.000 0.936 171 T CA -0.326 61.779 62.100 0.009 0.000 1.060 171 T CB 0.227 69.122 68.868 0.044 0.000 0.904 171 T HN 0.160 nan 8.240 nan 0.000 0.500 172 F N 3.153 123.145 119.950 0.070 0.000 2.371 172 F HA 0.422 4.949 4.527 0.000 0.000 0.329 172 F C -1.794 174.032 175.800 0.044 0.000 1.107 172 F CA -2.672 55.353 58.000 0.042 0.000 1.137 172 F CB -0.037 38.990 39.000 0.044 0.000 1.214 172 F HN 0.333 nan 8.300 nan 0.000 0.536 173 P HA 0.156 nan 4.420 nan 0.000 0.265 173 P C -0.956 176.441 177.300 0.163 0.000 1.193 173 P CA -0.146 63.038 63.100 0.140 0.000 0.765 173 P CB 0.478 32.251 31.700 0.122 0.000 0.823 174 A N 3.060 125.955 122.820 0.126 0.000 2.371 174 A HA 0.476 4.796 4.320 0.000 0.000 0.257 174 A C 0.131 177.823 177.584 0.179 0.000 1.089 174 A CA -0.296 51.832 52.037 0.152 0.000 0.794 174 A CB 0.048 19.104 19.000 0.094 0.000 1.029 174 A HN 0.465 nan 8.150 nan 0.000 0.488 175 V N 1.020 121.058 119.914 0.208 0.000 2.581 175 V HA 0.719 4.839 4.120 0.000 0.000 0.303 175 V C -0.186 176.053 176.094 0.242 0.000 1.041 175 V CA -0.915 61.501 62.300 0.194 0.000 0.907 175 V CB 1.273 33.163 31.823 0.112 0.000 0.994 175 V HN 0.865 nan 8.190 nan 0.000 0.442 176 L N 3.239 124.566 121.223 0.174 0.000 2.289 176 L HA 0.605 4.945 4.340 0.000 0.000 0.285 176 L C -0.349 176.480 176.870 -0.068 0.000 1.049 176 L CA -0.133 54.674 54.840 -0.055 0.000 0.804 176 L CB 1.279 43.230 42.059 -0.180 0.000 1.195 176 L HN 0.811 nan 8.230 nan 0.000 0.428 177 Q N 3.711 123.443 119.800 -0.114 0.000 2.269 177 Q HA 0.351 4.691 4.340 0.000 0.000 0.263 177 Q C -0.769 175.163 176.000 -0.113 0.000 0.983 177 Q CA -0.301 55.455 55.803 -0.079 0.000 0.777 177 Q CB 2.163 30.880 28.738 -0.035 0.000 1.273 177 Q HN 0.993 nan 8.270 nan 0.000 0.440 182 L N 1.021 122.044 121.223 -0.334 0.000 2.505 182 L HA 0.388 4.728 4.340 0.000 0.000 0.266 182 L C -1.066 175.647 176.870 -0.263 0.000 0.954 182 L CA -0.772 53.928 54.840 -0.233 0.000 0.852 182 L CB 1.945 43.931 42.059 -0.122 0.000 1.282 182 L HN -0.171 nan 8.230 nan 0.000 0.403 183 Y N 1.211 121.340 120.300 -0.284 0.000 2.307 183 Y HA 0.581 5.131 4.550 0.000 0.000 0.324 183 Y C 0.539 176.254 175.900 -0.309 0.000 1.238 183 Y CA -0.280 57.534 58.100 -0.476 0.000 1.280 183 Y CB 1.878 39.668 38.460 -1.116 0.000 1.248 183 Y HN 0.374 nan 8.280 nan 0.000 0.508 184 T N 4.171 118.825 114.554 0.167 0.000 2.956 184 T HA 0.665 5.015 4.350 0.000 0.000 0.312 184 T C -1.439 173.428 174.700 0.278 0.000 1.151 184 T CA -0.764 61.489 62.100 0.255 0.000 1.024 184 T CB 1.369 70.326 68.868 0.148 0.000 1.140 184 T HN 0.638 nan 8.240 nan 0.000 0.473 185 L N 0.869 122.253 121.223 0.269 0.000 2.568 185 L HA 0.945 5.285 4.340 0.000 0.000 0.257 185 L C -1.255 175.710 176.870 0.158 0.000 1.024 185 L CA -0.698 54.268 54.840 0.209 0.000 0.854 185 L CB 2.140 44.331 42.059 0.220 0.000 1.460 185 L HN 0.769 nan 8.230 nan 0.000 0.409 186 S N 0.706 116.523 115.700 0.195 0.000 2.632 186 S HA 0.852 5.322 4.470 0.000 0.000 0.289 186 S C -0.800 174.017 174.600 0.362 0.000 1.115 186 S CA -0.592 57.733 58.200 0.209 0.000 0.889 186 S CB 1.720 64.986 63.200 0.109 0.000 1.116 186 S HN 0.894 nan 8.310 nan 0.000 0.486 187 S N 0.848 116.763 115.700 0.359 0.000 2.614 187 S HA 0.647 5.117 4.470 0.000 0.000 0.275 187 S C -1.209 173.679 174.600 0.479 0.000 1.161 187 S CA -0.567 57.901 58.200 0.446 0.000 0.969 187 S CB 0.982 64.413 63.200 0.386 0.000 1.059 187 S HN 1.265 nan 8.310 nan 0.000 0.482 188 S N 3.288 119.219 115.700 0.386 0.000 2.456 188 S HA 0.729 5.199 4.470 0.000 0.000 0.316 188 S C -0.418 174.110 174.600 -0.121 0.000 1.089 188 S CA -0.719 57.573 58.200 0.152 0.000 1.101 188 S CB 1.347 64.672 63.200 0.208 0.000 0.995 188 S HN 0.849 nan 8.310 nan 0.000 0.468 189 V N 3.031 122.648 119.914 -0.495 0.000 2.547 189 V HA 0.771 4.891 4.120 0.000 0.000 0.299 189 V C -0.691 175.097 176.094 -0.509 0.000 1.040 189 V CA -0.031 61.819 62.300 -0.750 0.000 0.913 189 V CB 2.033 32.895 31.823 -1.601 0.000 0.992 189 V HN 1.066 nan 8.190 nan 0.000 0.449 190 T N 6.189 120.510 114.554 -0.388 0.000 2.840 190 T HA 0.606 4.956 4.350 0.000 0.000 0.287 190 T C -0.303 174.258 174.700 -0.231 0.000 0.991 190 T CA -0.163 61.769 62.100 -0.279 0.000 0.964 190 T CB 1.296 70.043 68.868 -0.201 0.000 0.954 190 T HN 0.969 nan 8.240 nan 0.000 0.438 191 V N 0.850 120.646 119.914 -0.197 0.000 3.285 191 V HA 0.914 5.034 4.120 0.000 0.000 0.302 191 V C 0.075 176.133 176.094 -0.060 0.000 1.247 191 V CA -1.083 61.147 62.300 -0.117 0.000 1.035 191 V CB 1.227 32.997 31.823 -0.087 0.000 1.223 191 V HN 0.845 nan 8.190 nan 0.000 0.475 192 T N -2.012 112.533 114.554 -0.015 0.000 2.859 192 T HA 0.428 4.778 4.350 0.000 0.000 0.281 192 T C 0.830 175.565 174.700 0.058 0.000 1.005 192 T CA 0.171 62.278 62.100 0.011 0.000 1.025 192 T CB 1.245 70.116 68.868 0.006 0.000 0.977 192 T HN 0.719 nan 8.240 nan 0.000 0.458 193 S N 1.924 117.662 115.700 0.064 0.000 2.419 193 S HA -0.062 4.408 4.470 0.000 0.000 0.235 193 S C 1.371 176.020 174.600 0.081 0.000 1.019 193 S CA 0.540 58.801 58.200 0.103 0.000 0.982 193 S CB -0.369 62.878 63.200 0.078 0.000 0.789 193 S HN 0.821 nan 8.310 nan 0.000 0.490 197 W N 2.701 123.991 121.300 -0.018 0.000 2.785 197 W HA 0.729 5.389 4.660 -0.000 0.000 0.333 197 W C -3.151 173.362 176.519 -0.009 0.000 1.062 197 W CA -1.870 55.467 57.345 -0.014 0.000 1.233 197 W CB 1.890 31.335 29.460 -0.025 0.000 1.413 197 W HN -0.104 nan 8.180 nan 0.000 0.489 201 Q N 2.357 122.160 119.800 0.006 0.000 2.306 201 Q HA 0.702 5.042 4.340 0.000 0.000 0.265 201 Q C -0.255 175.809 176.000 0.106 0.000 1.022 201 Q CA -0.530 55.299 55.803 0.044 0.000 0.853 201 Q CB 1.728 30.501 28.738 0.059 0.000 1.327 201 Q HN 0.517 nan 8.270 nan 0.000 0.449 202 S N 1.465 117.229 115.700 0.107 0.000 2.576 202 S HA 0.293 4.763 4.470 0.000 0.000 0.272 202 S C 0.116 174.860 174.600 0.239 0.000 1.352 202 S CA -0.277 58.028 58.200 0.175 0.000 1.021 202 S CB 0.322 63.598 63.200 0.127 0.000 0.887 202 S HN 0.545 nan 8.310 nan 0.000 0.542 203 I N 2.442 123.195 120.570 0.306 0.000 2.542 203 I HA 0.267 4.437 4.170 0.000 0.000 0.278 203 I C 0.231 176.526 176.117 0.297 0.000 1.069 203 I CA -0.179 61.279 61.300 0.264 0.000 1.100 203 I CB 0.356 38.453 38.000 0.162 0.000 1.204 203 I HN 0.727 nan 8.210 nan 0.000 0.470 207 N N 4.091 122.529 118.700 -0.437 0.000 2.527 207 N HA 0.537 5.277 4.740 0.000 0.000 0.236 207 N C -0.351 174.987 175.510 -0.287 0.000 0.999 207 N CA -0.323 52.564 53.050 -0.271 0.000 0.935 207 N CB 1.600 39.981 38.487 -0.176 0.000 1.132 207 N HN 0.555 nan 8.380 nan 0.000 0.511 208 V N 0.693 120.462 119.914 -0.242 0.000 2.713 208 V HA 0.895 5.015 4.120 0.000 0.000 0.307 208 V C 0.106 176.105 176.094 -0.159 0.000 1.052 208 V CA -0.816 61.349 62.300 -0.226 0.000 0.967 208 V CB 1.470 33.150 31.823 -0.239 0.000 1.019 208 V HN 0.705 nan 8.190 nan 0.000 0.459 209 A N 2.177 124.909 122.820 -0.146 0.000 2.488 209 A HA 0.615 4.935 4.320 0.000 0.000 0.295 209 A C -1.079 176.487 177.584 -0.030 0.000 1.045 209 A CA -0.482 51.507 52.037 -0.081 0.000 0.703 209 A CB 1.154 20.111 19.000 -0.072 0.000 1.271 209 A HN 0.969 nan 8.150 nan 0.000 0.400 210 H N 5.438 124.434 119.070 -0.122 0.000 2.792 210 H HA 0.296 4.852 4.556 0.000 0.000 0.298 210 H C -1.962 173.336 175.328 -0.050 0.000 1.042 210 H CA -2.097 53.893 56.048 -0.097 0.000 1.300 210 H CB 1.980 31.696 29.762 -0.077 0.000 1.431 210 H HN 0.491 nan 8.280 nan 0.000 0.496 211 P HA -0.207 nan 4.420 nan 0.000 0.214 211 P C 1.392 178.530 177.300 -0.269 0.000 1.163 211 P CA 1.650 64.642 63.100 -0.181 0.000 0.883 211 P CB 0.270 31.888 31.700 -0.137 0.000 0.788 212 A N 1.243 123.767 122.820 -0.492 0.000 1.869 212 A HA -0.224 4.096 4.320 0.000 0.000 0.218 212 A C 2.369 179.808 177.584 -0.241 0.000 1.203 212 A CA 3.261 55.058 52.037 -0.401 0.000 0.638 212 A CB -1.779 16.920 19.000 -0.502 0.000 0.831 212 A HN 0.449 nan 8.150 nan 0.000 0.450 213 S N -1.136 114.419 115.700 -0.241 0.000 2.650 213 S HA 0.213 4.683 4.470 0.000 0.000 0.219 213 S C 0.601 175.212 174.600 0.019 0.000 0.960 213 S CA 0.771 58.998 58.200 0.045 0.000 0.925 213 S CB -0.606 62.773 63.200 0.298 0.000 0.775 213 S HN 0.981 nan 8.310 nan 0.000 0.525 214 S N 0.665 116.339 115.700 -0.044 0.000 3.549 214 S HA -0.135 4.335 4.470 0.000 0.000 0.366 214 S C 0.131 174.732 174.600 0.001 0.000 1.012 214 S CA 1.018 59.203 58.200 -0.025 0.000 1.141 214 S CB -2.351 60.840 63.200 -0.015 0.000 0.910 214 S HN 0.785 nan 8.310 nan 0.000 0.471 215 T N 1.555 116.122 114.554 0.021 0.000 2.908 215 T HA 0.673 5.023 4.350 0.000 0.000 0.290 215 T C -0.296 174.408 174.700 0.005 0.000 1.034 215 T CA -0.841 61.274 62.100 0.026 0.000 1.010 215 T CB 1.815 70.717 68.868 0.056 0.000 1.068 215 T HN 0.262 nan 8.240 nan 0.000 0.481 216 K N 1.294 121.686 120.400 -0.014 0.000 2.535 216 K HA 0.663 4.983 4.320 0.000 0.000 0.251 216 K C -1.369 175.205 176.600 -0.043 0.000 0.942 216 K CA -0.916 55.350 56.287 -0.036 0.000 0.798 216 K CB 2.374 34.853 32.500 -0.034 0.000 1.267 216 K HN 0.489 nan 8.250 nan 0.000 0.434 217 V N -1.421 118.453 119.914 -0.066 0.000 2.925 217 V HA 0.656 4.776 4.120 0.000 0.000 0.311 217 V C -1.557 174.489 176.094 -0.080 0.000 1.104 217 V CA -0.649 61.613 62.300 -0.063 0.000 0.954 217 V CB 2.307 34.089 31.823 -0.068 0.000 1.022 217 V HN 0.648 nan 8.190 nan 0.000 0.427 218 D N 2.820 123.187 120.400 -0.054 0.000 2.502 218 D HA 0.543 5.183 4.640 0.000 0.000 0.249 218 D C -0.884 175.402 176.300 -0.023 0.000 1.092 218 D CA -0.322 53.647 54.000 -0.051 0.000 0.839 218 D CB 2.136 42.920 40.800 -0.026 0.000 1.264 218 D HN 0.501 nan 8.370 nan 0.000 0.511 219 K N 1.797 122.183 120.400 -0.024 0.000 2.450 219 K HA 0.248 4.568 4.320 0.000 0.000 0.257 219 K C -0.231 176.414 176.600 0.075 0.000 0.953 219 K CA -0.597 55.706 56.287 0.026 0.000 0.844 219 K CB 2.373 34.888 32.500 0.024 0.000 1.103 219 K HN 0.288 nan 8.250 nan 0.000 0.429 220 K N 4.175 124.635 120.400 0.100 0.000 2.276 220 K HA 0.217 4.537 4.320 0.000 0.000 0.283 220 K C -0.063 176.650 176.600 0.189 0.000 1.044 220 K CA -0.538 55.837 56.287 0.147 0.000 0.944 220 K CB 0.584 33.160 32.500 0.126 0.000 1.012 220 K HN 0.370 nan 8.250 nan 0.000 0.472 221 I N 5.391 126.114 120.570 0.256 0.000 2.337 221 I HA 0.124 4.294 4.170 0.000 0.000 0.291 221 I C -0.145 176.241 176.117 0.448 0.000 1.046 221 I CA -0.399 61.071 61.300 0.282 0.000 1.324 221 I CB 0.849 38.953 38.000 0.173 0.000 1.409 221 I HN 0.321 nan 8.210 nan 0.000 0.494 222 V N 8.805 128.937 119.914 0.363 0.000 2.555 222 V HA 0.398 4.518 4.120 0.000 0.000 0.302 222 V C -1.969 174.343 176.094 0.363 0.000 1.038 222 V CA -1.561 60.938 62.300 0.332 0.000 0.887 222 V CB 2.127 34.051 31.823 0.168 0.000 0.991 222 V HN 0.620 nan 8.190 nan 0.000 0.434 223 P HA 0.085 nan 4.420 nan 0.000 0.268 223 P C -0.362 177.031 177.300 0.155 0.000 1.204 223 P CA -0.130 63.144 63.100 0.291 0.000 0.768 223 P CB 0.684 32.409 31.700 0.040 0.000 0.842 224 Q N 0.890 120.780 119.800 0.151 0.000 2.414 224 Q HA 0.083 4.423 4.340 0.000 0.000 0.288 224 Q C 0.243 176.279 176.000 0.060 0.000 1.086 224 Q CA -0.047 55.811 55.803 0.092 0.000 0.943 224 Q CB 0.490 29.276 28.738 0.080 0.000 1.282 224 Q HN 0.269 nan 8.270 nan 0.000 0.438 225 V N 0.000 119.940 119.914 0.043 0.000 2.409 225 V HA 0.000 4.120 4.120 0.000 0.000 0.244 225 V CA 0.000 62.316 62.300 0.027 0.000 1.235 225 V CB 0.000 31.836 31.823 0.022 0.000 1.184 225 V HN 0.000 nan 8.190 nan 0.000 0.556