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 2uyl_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPPS LPVSLGDQAS IScRSSQSIV HSNGDTYLEW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLEI SRVEAEDLGV YYcFQGSHVP DATA SEQUENCE RTFGGGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNE 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 0.000 176.594 176.600 -0.010 0.000 1.382 1 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 1 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 2 L N 2.542 123.759 121.223 -0.011 0.000 2.456 2 L HA 0.157 4.505 4.340 0.014 0.000 0.277 2 L C -0.474 176.393 176.870 -0.005 0.000 1.124 2 L CA -0.118 54.719 54.840 -0.006 0.000 0.880 2 L CB 0.595 42.646 42.059 -0.014 0.000 1.192 2 L HN 0.268 nan 8.230 nan 0.000 0.463 3 V N 6.049 125.971 119.914 0.013 0.000 2.432 3 V HA 0.315 4.443 4.120 0.014 0.000 0.275 3 V C 0.337 176.452 176.094 0.035 0.000 1.043 3 V CA -0.435 61.882 62.300 0.028 0.000 0.925 3 V CB 1.426 33.268 31.823 0.031 0.000 0.985 3 V HN 0.578 nan 8.190 nan 0.000 0.466 4 M N 4.322 123.948 119.600 0.044 0.000 2.114 4 M HA 0.395 4.883 4.480 0.014 0.000 0.332 4 M C -0.296 176.056 176.300 0.087 0.000 1.014 4 M CA -0.163 55.169 55.300 0.053 0.000 0.956 4 M CB 1.292 33.905 32.600 0.021 0.000 1.551 4 M HN 0.475 nan 8.290 nan 0.000 0.427 5 T N 3.669 118.278 114.554 0.092 0.000 2.770 5 T HA 0.442 4.800 4.350 0.014 0.000 0.283 5 T C -0.017 174.757 174.700 0.123 0.000 0.988 5 T CA -0.564 61.597 62.100 0.100 0.000 0.957 5 T CB 1.355 70.273 68.868 0.083 0.000 0.930 5 T HN 0.492 nan 8.240 nan 0.000 0.443 6 Q N 2.153 122.035 119.800 0.136 0.000 2.256 6 Q HA 0.610 4.958 4.340 0.014 0.000 0.257 6 Q C -0.050 176.029 176.000 0.133 0.000 0.936 6 Q CA -0.782 55.120 55.803 0.166 0.000 0.903 6 Q CB 1.670 30.523 28.738 0.190 0.000 1.263 6 Q HN 0.789 nan 8.270 nan 0.000 0.440 7 T N -0.894 113.740 114.554 0.133 0.000 2.906 7 T HA 0.646 5.004 4.350 0.014 0.000 0.295 7 T C -2.705 172.048 174.700 0.089 0.000 1.061 7 T CA -2.084 60.074 62.100 0.096 0.000 1.000 7 T CB 1.864 70.777 68.868 0.075 0.000 1.103 7 T HN 0.249 nan 8.240 nan 0.000 0.486 8 P HA 0.316 nan 4.420 nan 0.000 0.275 8 P C -2.039 175.299 177.300 0.063 0.000 1.266 8 P CA -1.536 61.597 63.100 0.055 0.000 0.793 8 P CB 0.278 32.002 31.700 0.040 0.000 1.074 9 P HA 0.048 nan 4.420 nan 0.000 0.230 9 P C 0.312 177.642 177.300 0.050 0.000 1.168 9 P CA 0.833 63.966 63.100 0.054 0.000 0.793 9 P CB 0.527 32.256 31.700 0.048 0.000 0.851 10 S N -0.070 115.660 115.700 0.049 0.000 2.547 10 S HA 0.578 5.056 4.470 0.014 0.000 0.281 10 S C -1.506 173.123 174.600 0.049 0.000 1.118 10 S CA -0.459 57.773 58.200 0.053 0.000 0.947 10 S CB 0.816 64.045 63.200 0.048 0.000 1.053 10 S HN -0.068 nan 8.310 nan 0.000 0.482 11 L N 6.874 128.129 121.223 0.055 0.000 2.454 11 L HA 0.567 4.915 4.340 0.014 0.000 0.258 11 L C -2.632 174.265 176.870 0.045 0.000 1.025 11 L CA -1.989 52.874 54.840 0.038 0.000 0.901 11 L CB 1.392 43.461 42.059 0.017 0.000 1.210 11 L HN 0.333 nan 8.230 nan 0.000 0.457 12 P HA 0.335 nan 4.420 nan 0.000 0.282 12 P C -1.041 176.279 177.300 0.034 0.000 1.262 12 P CA -0.024 63.110 63.100 0.058 0.000 0.773 12 P CB 1.401 33.143 31.700 0.071 0.000 0.879 13 V N 0.260 120.190 119.914 0.027 0.000 2.925 13 V HA 0.552 4.680 4.120 0.014 0.000 0.311 13 V C 0.042 176.133 176.094 -0.005 0.000 1.104 13 V CA -0.909 61.392 62.300 0.001 0.000 0.954 13 V CB 1.689 33.499 31.823 -0.022 0.000 1.022 13 V HN 0.395 nan 8.190 nan 0.000 0.427 14 S N 2.816 118.507 115.700 -0.014 0.000 2.614 14 S HA 0.539 5.017 4.470 0.014 0.000 0.265 14 S C -0.069 174.506 174.600 -0.042 0.000 1.303 14 S CA -0.511 57.672 58.200 -0.028 0.000 1.000 14 S CB 1.158 64.345 63.200 -0.022 0.000 0.935 14 S HN 0.932 nan 8.310 nan 0.000 0.551 15 L N 1.652 122.843 121.223 -0.053 0.000 2.410 15 L HA 0.458 4.806 4.340 0.014 0.000 0.273 15 L C 1.192 178.032 176.870 -0.051 0.000 1.152 15 L CA 0.909 55.715 54.840 -0.055 0.000 0.855 15 L CB -0.171 41.850 42.059 -0.063 0.000 1.129 15 L HN 0.979 nan 8.230 nan 0.000 0.463 16 G N 2.616 111.382 108.800 -0.056 0.000 2.241 16 G HA2 -0.257 3.711 3.960 0.014 0.000 0.244 16 G HA3 -0.257 3.711 3.960 0.014 0.000 0.244 16 G C 0.189 175.052 174.900 -0.061 0.000 0.998 16 G CA 0.121 45.187 45.100 -0.057 0.000 0.621 16 G HN 0.654 nan 8.290 nan 0.000 0.519 17 D N 0.573 120.937 120.400 -0.059 0.000 2.369 17 D HA 0.438 5.087 4.640 0.014 0.000 0.241 17 D C 0.771 177.021 176.300 -0.084 0.000 1.271 17 D CA 0.207 54.170 54.000 -0.061 0.000 0.942 17 D CB 0.375 41.144 40.800 -0.050 0.000 1.129 17 D HN 0.514 nan 8.370 nan 0.000 0.476 18 Q N -0.526 119.224 119.800 -0.083 0.000 2.259 18 Q HA 0.552 4.900 4.340 0.014 0.000 0.249 18 Q C -1.412 174.522 176.000 -0.109 0.000 0.914 18 Q CA -0.622 55.118 55.803 -0.105 0.000 0.904 18 Q CB 1.104 29.790 28.738 -0.087 0.000 1.213 18 Q HN 0.469 nan 8.270 nan 0.000 0.428 19 A N 2.372 125.103 122.820 -0.147 0.000 2.386 19 A HA 0.684 5.012 4.320 0.014 0.000 0.311 19 A C -1.236 176.243 177.584 -0.174 0.000 1.068 19 A CA -0.557 51.390 52.037 -0.150 0.000 0.743 19 A CB 2.010 20.906 19.000 -0.173 0.000 1.258 19 A HN 0.586 nan 8.150 nan 0.000 0.429 20 S N 2.102 117.716 115.700 -0.142 0.000 2.594 20 S HA 0.741 5.219 4.470 0.014 0.000 0.296 20 S C -1.079 173.446 174.600 -0.125 0.000 1.124 20 S CA -0.481 57.635 58.200 -0.141 0.000 1.011 20 S CB 0.359 63.504 63.200 -0.091 0.000 1.016 20 S HN 0.571 nan 8.310 nan 0.000 0.485 21 I N 3.982 124.453 120.570 -0.166 0.000 2.466 21 I HA 0.420 4.598 4.170 0.014 0.000 0.289 21 I C -0.124 176.014 176.117 0.035 0.000 1.026 21 I CA -0.586 60.660 61.300 -0.089 0.000 1.078 21 I CB 2.305 40.191 38.000 -0.190 0.000 1.249 21 I HN 0.754 nan 8.210 nan 0.000 0.429 22 S N 5.243 121.040 115.700 0.161 0.000 2.568 22 S HA 0.635 5.113 4.470 0.014 0.000 0.302 22 S C -0.944 173.874 174.600 0.363 0.000 1.082 22 S CA -0.603 57.759 58.200 0.270 0.000 1.009 22 S CB 2.109 65.402 63.200 0.155 0.000 1.069 22 S HN 0.745 nan 8.310 nan 0.000 0.500 23 c N 2.949 121.796 118.600 0.411 0.000 2.431 23 c HA 0.744 5.322 4.570 0.014 0.000 0.321 23 c C -0.604 173.643 174.090 0.261 0.000 1.202 23 c CA -0.421 56.090 56.329 0.304 0.000 1.398 23 c CB 0.285 42.914 42.510 0.198 0.000 2.047 23 c HN 1.082 nan 8.230 nan 0.000 0.465 24 R N 3.292 123.899 120.500 0.179 0.000 2.437 24 R HA 0.571 4.920 4.340 0.014 0.000 0.310 24 R C -0.152 176.229 176.300 0.135 0.000 0.955 24 R CA 0.005 56.194 56.100 0.148 0.000 0.851 24 R CB 1.926 32.282 30.300 0.093 0.000 1.161 24 R HN 0.897 nan 8.270 nan 0.000 0.446 25 S N 0.747 116.546 115.700 0.165 0.000 2.554 25 S HA 0.095 4.574 4.470 0.014 0.000 0.278 25 S C 1.046 175.697 174.600 0.085 0.000 1.242 25 S CA -0.585 57.689 58.200 0.124 0.000 1.051 25 S CB 1.812 65.118 63.200 0.176 0.000 0.986 25 S HN 0.666 nan 8.310 nan 0.000 0.502 26 S N 1.217 116.952 115.700 0.057 0.000 2.522 26 S HA 0.044 4.522 4.470 0.014 0.000 0.227 26 S C 0.579 175.199 174.600 0.034 0.000 0.986 26 S CA 0.212 58.436 58.200 0.040 0.000 0.929 26 S CB -0.768 62.449 63.200 0.028 0.000 0.769 26 S HN 0.986 nan 8.310 nan 0.000 0.529 27 Q N 0.311 120.138 119.800 0.045 0.000 2.707 27 Q HA 0.566 4.914 4.340 0.014 0.000 0.307 27 Q C -0.989 175.059 176.000 0.080 0.000 0.934 27 Q CA -1.000 54.826 55.803 0.039 0.000 0.753 27 Q CB 0.751 29.491 28.738 0.003 0.000 1.478 27 Q HN 0.175 nan 8.270 nan 0.000 0.458 28 S N 0.210 115.958 115.700 0.080 0.000 2.593 28 S HA 0.412 4.890 4.470 0.014 0.000 0.269 28 S C 0.671 175.391 174.600 0.201 0.000 1.334 28 S CA -0.424 57.855 58.200 0.131 0.000 1.015 28 S CB 0.048 63.309 63.200 0.102 0.000 0.912 28 S HN 0.763 nan 8.310 nan 0.000 0.541 29 I N -1.134 119.550 120.570 0.190 0.000 3.176 29 I HA 0.453 4.631 4.170 0.014 0.000 0.339 29 I C -1.069 175.054 176.117 0.010 0.000 1.505 29 I CA -0.895 60.470 61.300 0.109 0.000 0.969 29 I CB 0.499 38.497 38.000 -0.002 0.000 1.636 29 I HN 0.269 nan 8.210 nan 0.000 0.523 30 V N 2.440 122.403 119.914 0.081 0.000 2.406 30 V HA 0.226 4.354 4.120 0.014 0.000 0.272 30 V C 0.546 176.627 176.094 -0.021 0.000 1.043 30 V CA -0.260 62.051 62.300 0.019 0.000 0.915 30 V CB 0.682 32.534 31.823 0.049 0.000 0.988 30 V HN 0.447 nan 8.190 nan 0.000 0.466 31 H N 3.465 122.439 119.070 -0.161 0.000 2.690 31 H HA 0.053 4.617 4.556 0.014 0.000 0.365 31 H C 1.500 176.820 175.328 -0.013 0.000 1.142 31 H CA 0.527 56.514 56.048 -0.102 0.000 1.417 31 H CB 1.569 31.343 29.762 0.021 0.000 1.446 31 H HN 0.824 nan 8.280 nan 0.000 0.599 32 S N 2.031 117.535 115.700 -0.327 0.000 2.420 32 S HA -0.262 4.216 4.470 0.014 0.000 0.237 32 S C 1.282 175.897 174.600 0.025 0.000 1.023 32 S CA 1.516 59.639 58.200 -0.128 0.000 0.991 32 S CB -0.631 62.461 63.200 -0.181 0.000 0.792 32 S HN 0.846 nan 8.310 nan 0.000 0.488 33 N N 0.505 119.314 118.700 0.183 0.000 2.521 33 N HA 0.262 5.010 4.740 0.014 0.000 0.188 33 N C 1.351 176.908 175.510 0.078 0.000 1.146 33 N CA 0.383 53.534 53.050 0.168 0.000 0.893 33 N CB -0.132 38.508 38.487 0.255 0.000 0.975 33 N HN 0.548 nan 8.380 nan 0.000 0.451 34 G N 0.368 109.195 108.800 0.045 0.000 2.268 34 G HA2 -0.251 3.717 3.960 0.014 0.000 0.240 34 G HA3 -0.251 3.717 3.960 0.014 0.000 0.240 34 G C -0.470 174.392 174.900 -0.063 0.000 1.010 34 G CA 0.168 45.268 45.100 -0.001 0.000 0.618 34 G HN 0.451 nan 8.290 nan 0.000 0.516 35 D N 1.660 121.972 120.400 -0.146 0.000 2.350 35 D HA 0.485 5.133 4.640 0.014 0.000 0.249 35 D C 0.266 176.285 176.300 -0.468 0.000 1.119 35 D CA 0.612 54.377 54.000 -0.391 0.000 0.886 35 D CB 1.126 41.449 40.800 -0.795 0.000 1.195 35 D HN 0.109 nan 8.370 nan 0.000 0.437 36 T N 2.931 117.264 114.554 -0.368 0.000 2.762 36 T HA 0.158 4.517 4.350 0.014 0.000 0.303 36 T C 0.183 174.673 174.700 -0.349 0.000 0.977 36 T CA -0.355 61.579 62.100 -0.277 0.000 0.961 36 T CB -0.155 68.654 68.868 -0.097 0.000 0.944 36 T HN 0.188 nan 8.240 nan 0.000 0.481 37 Y N 3.343 123.558 120.300 -0.142 0.000 2.735 37 Y HA 0.354 4.912 4.550 0.014 0.000 0.354 37 Y C 0.364 176.132 175.900 -0.221 0.000 1.288 37 Y CA -0.781 57.234 58.100 -0.142 0.000 1.836 37 Y CB -0.042 38.334 38.460 -0.140 0.000 1.920 37 Y HN 0.499 nan 8.280 nan 0.000 0.438 38 L N 2.324 123.439 121.223 -0.181 0.000 2.264 38 L HA 0.404 4.752 4.340 0.014 0.000 0.289 38 L C -0.577 176.191 176.870 -0.171 0.000 1.044 38 L CA -0.133 54.495 54.840 -0.353 0.000 0.807 38 L CB 0.750 42.334 42.059 -0.791 0.000 1.192 38 L HN 0.365 nan 8.230 nan 0.000 0.425 39 E N 3.422 123.545 120.200 -0.128 0.000 2.244 39 E HA 0.419 4.777 4.350 0.014 0.000 0.266 39 E C -1.855 174.581 176.600 -0.273 0.000 0.914 39 E CA -0.349 55.992 56.400 -0.099 0.000 0.794 39 E CB 1.538 31.241 29.700 0.004 0.000 1.210 39 E HN 0.460 nan 8.360 nan 0.000 0.414 40 W N 1.676 122.865 121.300 -0.184 0.000 2.600 40 W HA 0.420 5.084 4.660 0.007 0.000 0.325 40 W C -1.050 175.312 176.519 -0.262 0.000 1.034 40 W CA -0.434 56.882 57.345 -0.047 0.000 1.226 40 W CB 0.930 30.427 29.460 0.061 0.000 1.379 40 W HN 0.452 nan 8.180 nan 0.000 0.466 41 Y N 3.123 123.671 120.300 0.413 0.000 2.468 41 Y HA 0.657 5.214 4.550 0.012 0.000 0.342 41 Y C -0.430 175.608 175.900 0.230 0.000 1.021 41 Y CA -1.370 56.875 58.100 0.240 0.000 1.079 41 Y CB 1.711 40.274 38.460 0.172 0.000 1.226 41 Y HN 0.160 nan 8.280 nan 0.000 0.460 42 L N 3.050 124.381 121.223 0.180 0.000 2.356 42 L HA 0.508 4.857 4.340 0.014 0.000 0.277 42 L C -1.113 175.727 176.870 -0.050 0.000 0.996 42 L CA -0.653 54.103 54.840 -0.140 0.000 0.822 42 L CB 1.907 43.757 42.059 -0.349 0.000 1.256 42 L HN 0.737 nan 8.230 nan 0.000 0.413 43 Q N 4.478 124.246 119.800 -0.053 0.000 2.339 43 Q HA 0.453 4.801 4.340 0.014 0.000 0.268 43 Q C -1.224 174.752 176.000 -0.039 0.000 1.027 43 Q CA -0.648 55.157 55.803 0.004 0.000 0.759 43 Q CB 1.204 30.002 28.738 0.099 0.000 1.244 43 Q HN 0.653 nan 8.270 nan 0.000 0.464 44 K N 3.930 124.308 120.400 -0.037 0.000 2.118 44 K HA 0.432 4.760 4.320 0.014 0.000 0.264 44 K C -2.458 174.140 176.600 -0.004 0.000 1.000 44 K CA -1.933 54.338 56.287 -0.026 0.000 0.929 44 K CB 0.640 33.127 32.500 -0.021 0.000 1.021 44 K HN 0.442 nan 8.250 nan 0.000 0.463 45 P HA -0.094 nan 4.420 nan 0.000 0.262 45 P C 0.662 177.969 177.300 0.011 0.000 1.182 45 P CA 1.029 64.140 63.100 0.019 0.000 0.761 45 P CB 0.408 32.125 31.700 0.029 0.000 0.795 46 G N 1.785 110.591 108.800 0.011 0.000 2.304 46 G HA2 -0.280 3.688 3.960 0.014 0.000 0.252 46 G HA3 -0.280 3.688 3.960 0.014 0.000 0.252 46 G C 0.237 175.133 174.900 -0.007 0.000 1.014 46 G CA -0.008 45.094 45.100 0.004 0.000 0.619 46 G HN 0.575 nan 8.290 nan 0.000 0.525 47 Q N 0.463 120.257 119.800 -0.010 0.000 2.204 47 Q HA 0.622 4.970 4.340 0.014 0.000 0.254 47 Q C 0.790 176.772 176.000 -0.030 0.000 0.981 47 Q CA 0.006 55.799 55.803 -0.017 0.000 0.897 47 Q CB 1.504 30.234 28.738 -0.013 0.000 1.273 47 Q HN 0.588 nan 8.270 nan 0.000 0.464 48 S N 0.858 116.535 115.700 -0.038 0.000 2.600 48 S HA 0.358 4.836 4.470 0.014 0.000 0.265 48 S C -2.354 172.214 174.600 -0.054 0.000 1.325 48 S CA -1.142 57.020 58.200 -0.063 0.000 1.002 48 S CB 0.321 63.481 63.200 -0.067 0.000 0.921 48 S HN 0.265 nan 8.310 nan 0.000 0.554 49 P HA 0.409 nan 4.420 nan 0.000 0.271 49 P C -1.008 176.304 177.300 0.021 0.000 1.233 49 P CA -0.398 62.682 63.100 -0.033 0.000 0.789 49 P CB 0.281 31.909 31.700 -0.120 0.000 0.951 50 K N 0.441 120.909 120.400 0.113 0.000 2.498 50 K HA 0.461 4.789 4.320 0.014 0.000 0.254 50 K C -1.157 175.552 176.600 0.181 0.000 0.933 50 K CA -0.896 55.466 56.287 0.125 0.000 0.806 50 K CB 1.527 34.069 32.500 0.070 0.000 1.301 50 K HN 0.227 nan 8.250 nan 0.000 0.432 51 L N 4.108 125.376 121.223 0.075 0.000 2.410 51 L HA 0.173 4.521 4.340 0.014 0.000 0.273 51 L C -0.170 176.639 176.870 -0.102 0.000 1.144 51 L CA 0.617 55.325 54.840 -0.219 0.000 0.863 51 L CB 0.133 41.837 42.059 -0.592 0.000 1.140 51 L HN 0.784 nan 8.230 nan 0.000 0.463 52 L N 4.631 125.772 121.223 -0.137 0.000 2.356 52 L HA 0.317 4.665 4.340 0.014 0.000 0.193 52 L C -0.031 176.886 176.870 0.078 0.000 1.087 52 L CA 0.113 54.928 54.840 -0.042 0.000 0.817 52 L CB 0.187 42.172 42.059 -0.123 0.000 1.035 52 L HN 0.467 nan 8.230 nan 0.000 0.482 53 I N -0.782 119.844 120.570 0.093 0.000 2.545 53 I HA 0.261 4.439 4.170 0.014 0.000 0.292 53 I C -0.990 175.211 176.117 0.140 0.000 1.040 53 I CA -0.584 60.804 61.300 0.147 0.000 1.068 53 I CB 1.964 40.096 38.000 0.221 0.000 1.251 53 I HN -0.024 nan 8.210 nan 0.000 0.424 54 Y N 2.235 122.569 120.300 0.056 0.000 2.570 54 Y HA 0.632 5.189 4.550 0.012 0.000 0.345 54 Y C 0.016 175.962 175.900 0.076 0.000 1.014 54 Y CA -2.121 56.001 58.100 0.037 0.000 1.063 54 Y CB 1.100 39.577 38.460 0.028 0.000 1.272 54 Y HN 0.521 nan 8.280 nan 0.000 0.477 55 K N 2.278 122.765 120.400 0.145 0.000 3.156 55 K HA -0.233 4.095 4.320 0.014 0.000 0.266 55 K C 0.196 176.764 176.600 -0.053 0.000 0.966 55 K CA 0.847 57.144 56.287 0.016 0.000 0.719 55 K CB -1.502 31.017 32.500 0.032 0.000 1.333 55 K HN 0.866 nan 8.250 nan 0.000 0.468 56 V N -3.484 116.417 119.914 -0.022 0.000 0.473 56 V HA -0.441 3.687 4.120 0.014 0.000 0.092 56 V C 1.027 177.193 176.094 0.120 0.000 2.433 56 V CA 2.517 64.855 62.300 0.064 0.000 3.661 56 V CB -1.353 30.538 31.823 0.114 0.000 0.941 56 V HN 0.863 nan 8.190 nan 0.000 0.987 57 S N -1.231 114.474 115.700 0.010 0.000 2.960 57 S HA 0.324 4.802 4.470 0.014 0.000 0.256 57 S C -0.062 174.475 174.600 -0.105 0.000 1.017 57 S CA -0.124 58.073 58.200 -0.005 0.000 1.144 57 S CB 0.200 63.410 63.200 0.017 0.000 1.109 57 S HN 0.663 nan 8.310 nan 0.000 0.638 58 N N 2.262 120.790 118.700 -0.287 0.000 2.421 58 N HA 0.346 5.094 4.740 0.014 0.000 0.285 58 N C -0.671 174.658 175.510 -0.302 0.000 1.027 58 N CA -0.380 52.408 53.050 -0.437 0.000 0.918 58 N CB 1.253 39.151 38.487 -0.983 0.000 1.152 58 N HN 0.294 nan 8.380 nan 0.000 0.485 59 R N 1.080 121.550 120.500 -0.051 0.000 2.389 59 R HA 0.163 4.511 4.340 0.014 0.000 0.295 59 R C 0.071 176.572 176.300 0.334 0.000 1.075 59 R CA -0.387 55.788 56.100 0.126 0.000 1.005 59 R CB 0.432 30.800 30.300 0.113 0.000 0.987 59 R HN 0.399 nan 8.270 nan 0.000 0.452 60 F N 1.481 121.580 119.950 0.248 0.000 2.496 60 F HA 0.005 4.539 4.527 0.012 0.000 0.344 60 F C 0.649 176.529 175.800 0.134 0.000 1.155 60 F CA 0.041 58.196 58.000 0.259 0.000 1.302 60 F CB 0.857 39.940 39.000 0.139 0.000 1.159 60 F HN 0.369 nan 8.300 nan 0.000 0.595 61 S N 2.807 118.121 115.700 -0.644 0.000 2.626 61 S HA 0.299 4.777 4.470 0.014 0.000 0.303 61 S C 0.939 175.346 174.600 -0.322 0.000 1.256 61 S CA 1.053 58.962 58.200 -0.484 0.000 1.069 61 S CB -0.442 62.381 63.200 -0.628 0.000 0.807 61 S HN 1.385 nan 8.310 nan 0.000 0.500 62 G N 2.616 111.334 108.800 -0.136 0.000 2.166 62 G HA2 -0.242 3.726 3.960 0.014 0.000 0.260 62 G HA3 -0.242 3.726 3.960 0.014 0.000 0.260 62 G C 0.155 175.055 174.900 0.000 0.000 0.986 62 G CA 0.221 45.284 45.100 -0.062 0.000 0.683 62 G HN 0.764 nan 8.290 nan 0.000 0.527 63 V N 1.954 121.886 119.914 0.031 0.000 2.530 63 V HA 0.391 4.519 4.120 0.014 0.000 0.282 63 V C -0.919 175.255 176.094 0.133 0.000 1.048 63 V CA -1.231 61.117 62.300 0.080 0.000 0.997 63 V CB 1.216 33.089 31.823 0.083 0.000 0.987 63 V HN 0.176 nan 8.190 nan 0.000 0.477 64 P HA 0.108 nan 4.420 nan 0.000 0.271 64 P C 0.140 177.571 177.300 0.220 0.000 1.233 64 P CA -0.238 62.986 63.100 0.206 0.000 0.789 64 P CB 0.445 32.294 31.700 0.248 0.000 0.951 65 D N 0.565 121.033 120.400 0.112 0.000 2.340 65 D HA -0.081 4.567 4.640 0.014 0.000 0.220 65 D C 1.177 177.489 176.300 0.021 0.000 1.039 65 D CA 0.339 54.383 54.000 0.074 0.000 0.866 65 D CB -0.439 40.383 40.800 0.036 0.000 0.913 65 D HN 0.439 nan 8.370 nan 0.000 0.523 66 R N -0.305 120.174 120.500 -0.034 0.000 2.316 66 R HA 0.071 4.419 4.340 0.014 0.000 0.202 66 R C -0.229 175.866 176.300 -0.341 0.000 1.029 66 R CA 0.047 56.028 56.100 -0.198 0.000 1.018 66 R CB -0.573 29.567 30.300 -0.267 0.000 0.888 66 R HN -0.010 nan 8.270 nan 0.000 0.471 67 F N 2.074 122.008 119.950 -0.027 0.000 2.410 67 F HA 0.320 4.855 4.527 0.013 0.000 0.349 67 F C 0.214 175.982 175.800 -0.054 0.000 1.117 67 F CA -0.345 57.627 58.000 -0.047 0.000 1.104 67 F CB 1.746 40.744 39.000 -0.002 0.000 1.122 67 F HN 0.053 nan 8.300 nan 0.000 0.483 68 S N 1.201 116.944 115.700 0.073 0.000 2.533 68 S HA 0.849 5.327 4.470 0.014 0.000 0.271 68 S C -0.659 173.919 174.600 -0.036 0.000 1.143 68 S CA -0.964 57.249 58.200 0.022 0.000 0.891 68 S CB 1.461 64.658 63.200 -0.005 0.000 1.105 68 S HN 0.881 nan 8.310 nan 0.000 0.468 69 G N 0.663 109.461 108.800 -0.004 0.000 2.454 69 G HA2 0.809 4.777 3.960 0.014 0.000 0.329 69 G HA3 0.809 4.777 3.960 0.014 0.000 0.329 69 G C -0.531 174.418 174.900 0.083 0.000 1.177 69 G CA -0.499 44.610 45.100 0.016 0.000 0.951 69 G HN 1.587 nan 8.290 nan 0.000 0.485 70 S N -1.387 114.402 115.700 0.147 0.000 2.672 70 S HA 0.953 5.431 4.470 0.014 0.000 0.271 70 S C 0.017 174.753 174.600 0.227 0.000 1.171 70 S CA 0.054 58.342 58.200 0.146 0.000 0.817 70 S CB 1.491 64.727 63.200 0.060 0.000 1.150 70 S HN 2.580 nan 8.310 nan 0.000 0.478 71 G N -0.129 108.746 108.800 0.125 0.000 2.373 71 G HA2 0.475 4.443 3.960 0.014 0.000 0.634 71 G HA3 0.475 4.443 3.960 0.014 0.000 0.634 71 G C -0.561 174.289 174.900 -0.084 0.000 1.267 71 G CA 0.330 45.418 45.100 -0.020 0.000 1.008 71 G HN 2.540 nan 8.290 nan 0.000 0.497 72 S N -2.150 113.273 115.700 -0.461 0.000 2.683 72 S HA 0.794 5.272 4.470 0.014 0.000 0.278 72 S C 1.131 175.449 174.600 -0.471 0.000 1.059 72 S CA 0.722 58.738 58.200 -0.307 0.000 0.847 72 S CB 1.063 64.224 63.200 -0.065 0.000 1.078 72 S HN 3.188 nan 8.310 nan 0.000 0.456 73 G N 1.642 110.346 108.800 -0.159 0.000 3.377 73 G HA2 -0.312 3.656 3.960 0.014 0.000 0.304 73 G HA3 -0.312 3.656 3.960 0.014 0.000 0.304 73 G C 0.860 175.725 174.900 -0.060 0.000 1.366 73 G CA 1.586 46.640 45.100 -0.076 0.000 1.020 73 G HN 2.395 nan 8.290 nan 0.000 0.621 74 T N -2.825 111.604 114.554 -0.208 0.000 3.058 74 T HA 0.436 4.794 4.350 0.014 0.000 0.278 74 T C -0.107 174.477 174.700 -0.193 0.000 0.974 74 T CA 1.115 63.182 62.100 -0.055 0.000 0.893 74 T CB 0.913 69.787 68.868 0.010 0.000 1.138 74 T HN 0.573 nan 8.240 nan 0.000 0.529 75 D N 0.785 120.862 120.400 -0.539 0.000 2.453 75 D HA 0.486 5.134 4.640 0.014 0.000 0.238 75 D C -1.374 174.595 176.300 -0.552 0.000 1.088 75 D CA -0.670 53.125 54.000 -0.342 0.000 0.854 75 D CB 0.534 41.225 40.800 -0.183 0.000 1.076 75 D HN 0.206 nan 8.370 nan 0.000 0.533 76 F N 0.932 120.967 119.950 0.141 0.000 2.522 76 F HA 0.491 5.027 4.527 0.014 0.000 0.324 76 F C 0.896 176.899 175.800 0.339 0.000 1.077 76 F CA -0.775 57.361 58.000 0.227 0.000 0.944 76 F CB 2.385 41.525 39.000 0.232 0.000 1.175 76 F HN 0.026 nan 8.300 nan 0.000 0.468 77 T N 2.687 117.515 114.554 0.456 0.000 2.912 77 T HA 0.639 4.997 4.350 0.014 0.000 0.299 77 T C -2.003 172.662 174.700 -0.057 0.000 1.052 77 T CA -0.627 61.606 62.100 0.222 0.000 0.996 77 T CB 1.326 70.246 68.868 0.087 0.000 1.070 77 T HN 0.575 nan 8.240 nan 0.000 0.465 78 L N 3.349 124.295 121.223 -0.462 0.000 2.305 78 L HA 0.772 5.120 4.340 0.014 0.000 0.284 78 L C -0.403 176.216 176.870 -0.418 0.000 1.013 78 L CA -0.283 54.112 54.840 -0.742 0.000 0.819 78 L CB 1.455 42.547 42.059 -1.611 0.000 1.227 78 L HN 0.828 nan 8.230 nan 0.000 0.417 79 E N 4.375 124.410 120.200 -0.276 0.000 2.179 79 E HA 0.553 4.911 4.350 0.014 0.000 0.275 79 E C -1.242 175.205 176.600 -0.255 0.000 0.945 79 E CA -0.398 55.867 56.400 -0.224 0.000 0.792 79 E CB 1.272 30.880 29.700 -0.153 0.000 1.125 79 E HN 0.612 nan 8.360 nan 0.000 0.397 80 I N 4.115 124.498 120.570 -0.311 0.000 2.354 80 I HA 0.132 4.310 4.170 0.014 0.000 0.286 80 I C 0.910 176.829 176.117 -0.330 0.000 1.007 80 I CA -0.363 60.660 61.300 -0.462 0.000 1.167 80 I CB 1.564 39.252 38.000 -0.520 0.000 1.320 80 I HN 0.583 nan 8.210 nan 0.000 0.458 81 S N 4.480 119.998 115.700 -0.302 0.000 2.527 81 S HA 0.118 4.596 4.470 0.014 0.000 0.222 81 S C 0.946 175.447 174.600 -0.165 0.000 0.985 81 S CA 0.240 58.324 58.200 -0.193 0.000 0.921 81 S CB 0.025 63.138 63.200 -0.145 0.000 0.772 81 S HN 0.754 nan 8.310 nan 0.000 0.529 82 R N 0.617 121.000 120.500 -0.195 0.000 2.772 82 R HA 0.661 5.009 4.340 0.014 0.000 0.288 82 R C -1.015 175.193 176.300 -0.153 0.000 1.365 82 R CA -0.335 55.680 56.100 -0.141 0.000 1.023 82 R CB 0.023 30.261 30.300 -0.104 0.000 1.261 82 R HN 0.237 nan 8.270 nan 0.000 0.422 83 V N 3.648 123.482 119.914 -0.135 0.000 2.686 83 V HA 0.396 4.524 4.120 0.014 0.000 0.295 83 V C 0.534 176.585 176.094 -0.071 0.000 1.055 83 V CA 0.126 62.356 62.300 -0.117 0.000 1.050 83 V CB 1.375 33.143 31.823 -0.091 0.000 0.984 83 V HN 0.949 nan 8.190 nan 0.000 0.482 84 E N 3.648 123.822 120.200 -0.042 0.000 2.410 84 E HA 0.674 5.033 4.350 0.014 0.000 0.269 84 E C 0.635 177.235 176.600 -0.000 0.000 0.937 84 E CA -0.408 55.979 56.400 -0.022 0.000 0.793 84 E CB 1.939 31.630 29.700 -0.014 0.000 1.314 84 E HN 0.423 nan 8.360 nan 0.000 0.447 85 A N 0.879 123.690 122.820 -0.015 0.000 1.948 85 A HA -0.283 4.045 4.320 0.014 0.000 0.220 85 A C 1.961 179.551 177.584 0.010 0.000 1.177 85 A CA 2.147 54.172 52.037 -0.020 0.000 0.636 85 A CB -1.028 17.944 19.000 -0.047 0.000 0.815 85 A HN 0.790 nan 8.150 nan 0.000 0.449 86 E N -0.408 119.811 120.200 0.030 0.000 2.409 86 E HA -0.172 4.186 4.350 0.014 0.000 0.198 86 E C 0.346 177.008 176.600 0.103 0.000 1.024 86 E CA 1.032 57.464 56.400 0.053 0.000 0.861 86 E CB -0.296 29.439 29.700 0.057 0.000 0.788 86 E HN 0.504 nan 8.360 nan 0.000 0.521 87 D N 1.012 121.495 120.400 0.139 0.000 2.347 87 D HA 0.032 4.680 4.640 0.014 0.000 0.215 87 D C 0.704 177.142 176.300 0.230 0.000 0.976 87 D CA 0.241 54.394 54.000 0.255 0.000 0.884 87 D CB -0.002 40.955 40.800 0.262 0.000 0.915 87 D HN 0.258 nan 8.370 nan 0.000 0.526 88 L N 0.379 121.676 121.223 0.123 0.000 2.543 88 L HA 0.195 4.543 4.340 0.014 0.000 0.285 88 L C 1.371 178.273 176.870 0.054 0.000 1.236 88 L CA 0.748 55.645 54.840 0.095 0.000 0.871 88 L CB 0.277 42.356 42.059 0.034 0.000 1.121 88 L HN 0.185 nan 8.230 nan 0.000 0.501 89 G N 1.919 110.749 108.800 0.050 0.000 2.339 89 G HA2 0.132 4.100 3.960 0.014 0.000 0.275 89 G HA3 0.132 4.100 3.960 0.014 0.000 0.275 89 G C -1.656 173.218 174.900 -0.042 0.000 1.323 89 G CA -0.712 44.370 45.100 -0.032 0.000 0.927 89 G HN 0.407 nan 8.290 nan 0.000 0.486 90 V N 0.686 120.533 119.914 -0.112 0.000 2.398 90 V HA 0.612 4.741 4.120 0.014 0.000 0.286 90 V C -0.852 175.076 176.094 -0.276 0.000 1.026 90 V CA -0.610 61.606 62.300 -0.140 0.000 0.868 90 V CB 0.953 32.697 31.823 -0.130 0.000 0.982 90 V HN 0.576 nan 8.190 nan 0.000 0.443 91 Y N 3.824 124.056 120.300 -0.115 0.000 2.342 91 Y HA 0.650 5.218 4.550 0.030 0.000 0.334 91 Y C -0.452 175.427 175.900 -0.034 0.000 1.067 91 Y CA -0.397 57.743 58.100 0.068 0.000 1.128 91 Y CB 1.555 40.120 38.460 0.176 0.000 1.200 91 Y HN 0.545 nan 8.280 nan 0.000 0.464 92 Y N 1.644 122.252 120.300 0.514 0.000 2.442 92 Y HA 0.477 5.025 4.550 -0.003 0.000 0.344 92 Y C 0.042 176.165 175.900 0.372 0.000 0.976 92 Y CA -1.376 56.974 58.100 0.418 0.000 1.040 92 Y CB 1.323 39.994 38.460 0.353 0.000 1.228 92 Y HN 0.771 nan 8.280 nan 0.000 0.451 93 c N 1.479 120.191 118.600 0.187 0.000 2.347 93 c HA 0.862 5.440 4.570 0.014 0.000 0.366 93 c C -0.698 173.470 174.090 0.129 0.000 1.241 93 c CA -1.040 55.080 56.329 -0.349 0.000 2.360 93 c CB 0.691 42.593 42.510 -1.014 0.000 2.290 93 c HN 0.821 nan 8.230 nan 0.000 0.587 94 F N 1.748 121.550 119.950 -0.247 0.000 2.654 94 F HA 0.522 5.060 4.527 0.018 0.000 0.314 94 F C -1.301 174.326 175.800 -0.288 0.000 1.116 94 F CA -0.380 57.470 58.000 -0.249 0.000 1.017 94 F CB 1.397 40.305 39.000 -0.154 0.000 1.285 94 F HN 0.883 nan 8.300 nan 0.000 0.448 95 Q N 3.715 122.845 119.800 -1.118 0.000 2.322 95 Q HA 0.680 5.028 4.340 0.014 0.000 0.265 95 Q C -0.430 174.855 176.000 -1.191 0.000 0.985 95 Q CA -0.518 54.776 55.803 -0.847 0.000 0.849 95 Q CB 1.873 30.328 28.738 -0.471 0.000 1.274 95 Q HN 0.877 nan 8.270 nan 0.000 0.449 96 G N 1.412 109.834 108.800 -0.630 0.000 3.805 96 G HA2 0.165 4.133 3.960 0.014 0.000 0.290 96 G HA3 0.165 4.133 3.960 0.014 0.000 0.290 96 G C 0.147 174.961 174.900 -0.143 0.000 1.077 96 G CA -0.261 44.618 45.100 -0.367 0.000 0.852 96 G HN 0.590 nan 8.290 nan 0.000 0.531 97 S N 0.022 115.630 115.700 -0.153 0.000 2.486 97 S HA 0.171 4.649 4.470 0.014 0.000 0.220 97 S C 0.351 174.718 174.600 -0.388 0.000 1.011 97 S CA 0.197 58.313 58.200 -0.140 0.000 0.921 97 S CB 0.168 63.180 63.200 -0.313 0.000 0.785 97 S HN 0.458 nan 8.310 nan 0.000 0.517 98 H N 0.117 119.191 119.070 0.006 0.000 2.759 98 H HA 0.391 4.955 4.556 0.013 0.000 0.354 98 H C -0.828 174.470 175.328 -0.050 0.000 1.074 98 H CA -0.716 55.322 56.048 -0.017 0.000 1.226 98 H CB 1.244 30.984 29.762 -0.035 0.000 1.648 98 H HN -0.117 nan 8.280 nan 0.000 0.529 99 V N 5.365 125.337 119.914 0.098 0.000 2.637 99 V HA 0.089 4.217 4.120 0.014 0.000 0.296 99 V C -1.473 174.638 176.094 0.028 0.000 1.046 99 V CA -0.957 61.366 62.300 0.039 0.000 1.066 99 V CB 0.485 32.329 31.823 0.035 0.000 0.968 99 V HN 0.632 nan 8.190 nan 0.000 0.483 100 P HA 0.339 nan 4.420 nan 0.000 0.279 100 P C -0.487 176.786 177.300 -0.046 0.000 1.239 100 P CA -0.582 62.515 63.100 -0.005 0.000 0.789 100 P CB 0.736 32.438 31.700 0.004 0.000 0.933 101 R N 0.889 121.344 120.500 -0.075 0.000 2.594 101 R HA 0.495 4.843 4.340 0.014 0.000 0.272 101 R C 0.316 176.472 176.300 -0.240 0.000 1.074 101 R CA 0.029 55.989 56.100 -0.233 0.000 1.105 101 R CB 0.419 30.603 30.300 -0.194 0.000 1.008 101 R HN 0.594 nan 8.270 nan 0.000 0.472 102 T N -0.859 113.407 114.554 -0.479 0.000 2.916 102 T HA 0.518 4.876 4.350 0.014 0.000 0.305 102 T C -0.692 173.804 174.700 -0.341 0.000 1.119 102 T CA -0.810 61.140 62.100 -0.251 0.000 1.008 102 T CB 1.039 69.840 68.868 -0.113 0.000 1.129 102 T HN 0.269 nan 8.240 nan 0.000 0.480 103 F N 0.628 120.634 119.950 0.094 0.000 2.458 103 F HA 0.671 5.215 4.527 0.027 0.000 0.330 103 F C 1.384 177.262 175.800 0.130 0.000 1.082 103 F CA -0.501 57.604 58.000 0.174 0.000 0.995 103 F CB 1.580 40.659 39.000 0.132 0.000 1.170 103 F HN 1.007 nan 8.300 nan 0.000 0.478 104 G N 0.377 109.401 108.800 0.373 0.000 2.667 104 G HA2 0.329 4.297 3.960 0.014 0.000 0.250 104 G HA3 0.329 4.297 3.960 0.014 0.000 0.250 104 G C 0.969 176.105 174.900 0.393 0.000 1.212 104 G CA -0.204 45.075 45.100 0.298 0.000 0.874 104 G HN 0.948 nan 8.290 nan 0.000 0.561 105 G N -1.208 107.754 108.800 0.269 0.000 2.848 105 G HA2 0.491 4.459 3.960 0.014 0.000 0.208 105 G HA3 0.491 4.459 3.960 0.014 0.000 0.208 105 G C 0.954 175.981 174.900 0.212 0.000 1.152 105 G CA 0.889 46.140 45.100 0.252 0.000 0.789 105 G HN 1.957 nan 8.290 nan 0.000 0.531 106 G N -1.648 107.197 108.800 0.076 0.000 2.712 106 G HA2 0.161 4.129 3.960 0.014 0.000 0.686 106 G HA3 0.161 4.129 3.960 0.014 0.000 0.686 106 G C -0.603 174.228 174.900 -0.115 0.000 1.181 106 G CA -0.404 44.468 45.100 -0.381 0.000 0.762 106 G HN 0.603 nan 8.290 nan 0.000 0.641 107 T N 2.245 116.752 114.554 -0.077 0.000 2.841 107 T HA 0.539 4.897 4.350 0.014 0.000 0.285 107 T C 0.036 174.788 174.700 0.086 0.000 0.991 107 T CA -0.665 61.468 62.100 0.055 0.000 0.966 107 T CB 1.793 70.740 68.868 0.132 0.000 0.962 107 T HN 0.652 nan 8.240 nan 0.000 0.438 108 K N 3.423 123.868 120.400 0.075 0.000 2.253 108 K HA 0.404 4.732 4.320 0.014 0.000 0.277 108 K C -0.877 175.803 176.600 0.133 0.000 1.053 108 K CA -0.770 55.575 56.287 0.095 0.000 0.892 108 K CB 0.620 33.159 32.500 0.065 0.000 1.102 108 K HN 0.360 nan 8.250 nan 0.000 0.469 109 L N 4.666 126.009 121.223 0.201 0.000 2.281 109 L HA 0.224 4.572 4.340 0.014 0.000 0.285 109 L C -0.553 176.400 176.870 0.138 0.000 1.074 109 L CA 0.395 55.342 54.840 0.179 0.000 0.817 109 L CB 0.879 43.113 42.059 0.291 0.000 1.168 109 L HN 0.591 nan 8.230 nan 0.000 0.434 110 E N 5.227 125.493 120.200 0.109 0.000 2.179 110 E HA 0.403 4.761 4.350 0.014 0.000 0.275 110 E C -0.923 175.729 176.600 0.087 0.000 0.945 110 E CA -0.911 55.558 56.400 0.115 0.000 0.792 110 E CB 2.035 31.820 29.700 0.142 0.000 1.125 110 E HN 0.397 nan 8.360 nan 0.000 0.397 111 I N 2.778 123.385 120.570 0.063 0.000 2.353 111 I HA 0.220 4.398 4.170 0.014 0.000 0.293 111 I C -0.019 176.106 176.117 0.013 0.000 0.992 111 I CA -0.584 60.719 61.300 0.004 0.000 1.268 111 I CB 0.933 38.895 38.000 -0.065 0.000 1.387 111 I HN 0.339 nan 8.210 nan 0.000 0.478 112 K N 6.726 127.126 120.400 0.000 0.000 2.182 112 K HA 0.735 5.064 4.320 0.014 0.000 0.262 112 K C -0.545 175.970 176.600 -0.143 0.000 0.957 112 K CA -0.754 55.544 56.287 0.018 0.000 0.842 112 K CB 2.013 34.578 32.500 0.108 0.000 1.099 112 K HN 0.566 nan 8.250 nan 0.000 0.438 113 R N 0.312 120.601 120.500 -0.351 0.000 2.752 113 R HA 0.672 5.021 4.340 0.014 0.000 0.271 113 R C -1.235 174.938 176.300 -0.211 0.000 1.026 113 R CA -1.110 54.793 56.100 -0.328 0.000 0.901 113 R CB 0.278 30.314 30.300 -0.440 0.000 1.243 113 R HN 0.549 nan 8.270 nan 0.000 0.463 114 A N 1.024 123.798 122.820 -0.077 0.000 2.586 114 A HA 0.119 4.448 4.320 0.014 0.000 0.231 114 A C -0.467 177.218 177.584 0.169 0.000 1.055 114 A CA 0.364 52.430 52.037 0.047 0.000 0.756 114 A CB -0.369 18.648 19.000 0.029 0.000 0.988 114 A HN 0.650 nan 8.150 nan 0.000 0.509 115 D N 0.035 120.591 120.400 0.259 0.000 2.378 115 D HA 0.473 5.121 4.640 0.014 0.000 0.238 115 D C 0.160 176.633 176.300 0.288 0.000 1.180 115 D CA 1.680 55.894 54.000 0.356 0.000 0.895 115 D CB 0.796 41.755 40.800 0.264 0.000 1.192 115 D HN 0.887 nan 8.370 nan 0.000 0.438 116 A N 0.431 123.466 122.820 0.359 0.000 2.491 116 A HA 0.632 4.961 4.320 0.014 0.000 0.293 116 A C -0.538 177.185 177.584 0.231 0.000 1.047 116 A CA -0.575 51.613 52.037 0.251 0.000 0.735 116 A CB 1.119 20.240 19.000 0.202 0.000 1.281 116 A HN 0.554 nan 8.150 nan 0.000 0.398 117 A N 3.772 126.686 122.820 0.157 0.000 2.425 117 A HA 0.690 5.018 4.320 0.014 0.000 0.242 117 A C -2.152 175.454 177.584 0.037 0.000 1.077 117 A CA -0.973 51.105 52.037 0.069 0.000 0.781 117 A CB -0.394 18.657 19.000 0.084 0.000 1.020 117 A HN 0.591 nan 8.150 nan 0.000 0.494 118 P HA 0.231 nan 4.420 nan 0.000 0.278 118 P C -0.575 176.761 177.300 0.060 0.000 1.238 118 P CA -0.047 63.096 63.100 0.072 0.000 0.794 118 P CB 0.750 32.397 31.700 -0.089 0.000 0.955 119 T N 1.844 116.457 114.554 0.098 0.000 2.733 119 T HA 0.310 4.668 4.350 0.014 0.000 0.294 119 T C 0.149 174.901 174.700 0.086 0.000 0.956 119 T CA -0.274 61.870 62.100 0.073 0.000 0.987 119 T CB 0.220 69.133 68.868 0.074 0.000 0.920 119 T HN 0.087 nan 8.240 nan 0.000 0.470 120 V N 3.422 123.364 119.914 0.046 0.000 2.483 120 V HA 0.635 4.763 4.120 0.014 0.000 0.295 120 V C 0.114 176.225 176.094 0.028 0.000 1.035 120 V CA -0.622 61.697 62.300 0.032 0.000 0.896 120 V CB 1.871 33.669 31.823 -0.042 0.000 0.986 120 V HN 0.905 nan 8.190 nan 0.000 0.447 121 S N 4.196 119.930 115.700 0.056 0.000 2.547 121 S HA 0.671 5.149 4.470 0.014 0.000 0.281 121 S C -0.762 173.744 174.600 -0.158 0.000 1.118 121 S CA -0.402 57.771 58.200 -0.045 0.000 0.947 121 S CB 1.930 65.195 63.200 0.109 0.000 1.053 121 S HN 0.687 nan 8.310 nan 0.000 0.482 122 I N 2.668 123.036 120.570 -0.335 0.000 2.493 122 I HA 0.651 4.829 4.170 0.014 0.000 0.298 122 I C -1.869 173.933 176.117 -0.526 0.000 0.998 122 I CA -0.987 60.195 61.300 -0.197 0.000 1.137 122 I CB 0.833 38.854 38.000 0.036 0.000 1.310 122 I HN 0.549 nan 8.210 nan 0.000 0.445 123 F N 7.116 127.075 119.950 0.015 0.000 2.507 123 F HA 0.528 5.065 4.527 0.016 0.000 0.328 123 F C -2.240 173.453 175.800 -0.178 0.000 1.136 123 F CA -2.215 55.715 58.000 -0.118 0.000 0.930 123 F CB 1.311 40.226 39.000 -0.142 0.000 1.166 123 F HN 0.273 nan 8.300 nan 0.000 0.436 124 P HA 0.090 nan 4.420 nan 0.000 0.269 124 P C -2.469 174.696 177.300 -0.225 0.000 1.217 124 P CA -0.829 61.972 63.100 -0.499 0.000 0.783 124 P CB -0.145 31.148 31.700 -0.678 0.000 0.898 125 P HA 0.009 nan 4.420 nan 0.000 0.269 125 P C -0.148 177.029 177.300 -0.207 0.000 1.209 125 P CA 0.089 63.002 63.100 -0.312 0.000 0.776 125 P CB 0.156 31.528 31.700 -0.547 0.000 0.876 126 S N 0.311 115.924 115.700 -0.146 0.000 2.585 126 S HA 0.079 4.557 4.470 0.014 0.000 0.273 126 S C 1.579 176.129 174.600 -0.082 0.000 1.339 126 S CA 0.189 58.331 58.200 -0.095 0.000 1.028 126 S CB 0.344 63.497 63.200 -0.078 0.000 0.906 126 S HN 0.537 nan 8.310 nan 0.000 0.528 127 S N 1.444 117.114 115.700 -0.051 0.000 2.399 127 S HA -0.183 4.295 4.470 0.014 0.000 0.231 127 S C 1.373 175.954 174.600 -0.032 0.000 1.022 127 S CA 1.318 59.499 58.200 -0.032 0.000 0.983 127 S CB -0.801 62.390 63.200 -0.015 0.000 0.803 127 S HN 0.825 nan 8.310 nan 0.000 0.480 128 E N 1.095 121.273 120.200 -0.037 0.000 2.110 128 E HA -0.132 4.226 4.350 0.014 0.000 0.193 128 E C 2.259 178.835 176.600 -0.041 0.000 0.988 128 E CA 1.325 57.705 56.400 -0.033 0.000 0.804 128 E CB -0.268 29.412 29.700 -0.033 0.000 0.745 128 E HN 0.779 nan 8.360 nan 0.000 0.458 129 Q N 0.167 119.931 119.800 -0.059 0.000 2.172 129 Q HA -0.115 4.233 4.340 0.014 0.000 0.200 129 Q C 2.009 177.970 176.000 -0.064 0.000 0.964 129 Q CA 0.746 56.508 55.803 -0.068 0.000 0.855 129 Q CB 0.071 28.752 28.738 -0.095 0.000 0.918 129 Q HN 0.308 nan 8.270 nan 0.000 0.444 130 L N 0.379 121.563 121.223 -0.064 0.000 2.027 130 L HA -0.167 4.181 4.340 0.014 0.000 0.206 130 L C 2.779 179.640 176.870 -0.015 0.000 1.074 130 L CA 1.746 56.562 54.840 -0.039 0.000 0.745 130 L CB -0.817 41.231 42.059 -0.017 0.000 0.898 130 L HN 0.420 nan 8.230 nan 0.000 0.433 131 T N -3.221 111.325 114.554 -0.014 0.000 2.803 131 T HA -0.189 4.170 4.350 0.014 0.000 0.269 131 T C 1.922 176.616 174.700 -0.010 0.000 1.052 131 T CA 1.384 63.480 62.100 -0.007 0.000 1.136 131 T CB -0.585 68.278 68.868 -0.008 0.000 0.864 131 T HN 0.438 nan 8.240 nan 0.000 0.467 132 S N 0.610 116.299 115.700 -0.018 0.000 2.515 132 S HA 0.360 4.838 4.470 0.014 0.000 0.231 132 S C 1.975 176.566 174.600 -0.015 0.000 0.987 132 S CA 0.625 58.815 58.200 -0.018 0.000 0.936 132 S CB -0.764 62.421 63.200 -0.025 0.000 0.766 132 S HN 1.401 nan 8.310 nan 0.000 0.528 133 G N -0.337 108.455 108.800 -0.014 0.000 2.179 133 G HA2 -0.025 3.943 3.960 0.014 0.000 0.220 133 G HA3 -0.025 3.943 3.960 0.014 0.000 0.220 133 G C 0.306 175.198 174.900 -0.013 0.000 0.990 133 G CA -0.204 44.891 45.100 -0.007 0.000 0.646 133 G HN 1.122 nan 8.290 nan 0.000 0.517 134 G N -0.922 107.858 108.800 -0.032 0.000 2.597 134 G HA2 0.896 4.864 3.960 0.014 0.000 0.317 134 G HA3 0.896 4.864 3.960 0.014 0.000 0.317 134 G C -0.411 174.434 174.900 -0.092 0.000 1.230 134 G CA -0.123 44.947 45.100 -0.049 0.000 0.996 134 G HN 1.703 nan 8.290 nan 0.000 0.490 135 A N 0.239 122.982 122.820 -0.128 0.000 2.604 135 A HA 0.662 4.990 4.320 0.014 0.000 0.285 135 A C -0.401 177.025 177.584 -0.263 0.000 1.095 135 A CA -0.407 51.473 52.037 -0.261 0.000 0.842 135 A CB 0.884 19.682 19.000 -0.337 0.000 1.385 135 A HN 0.729 nan 8.150 nan 0.000 0.404 136 S N 0.753 116.306 115.700 -0.246 0.000 2.489 136 S HA 0.654 5.132 4.470 0.014 0.000 0.291 136 S C -0.042 174.422 174.600 -0.227 0.000 1.151 136 S CA -0.524 57.547 58.200 -0.216 0.000 1.082 136 S CB 1.566 64.675 63.200 -0.151 0.000 1.019 136 S HN 0.708 nan 8.310 nan 0.000 0.492 137 V N 3.378 123.152 119.914 -0.232 0.000 2.459 137 V HA 0.539 4.668 4.120 0.014 0.000 0.295 137 V C -0.342 175.759 176.094 0.013 0.000 1.029 137 V CA -0.681 61.567 62.300 -0.086 0.000 0.874 137 V CB 1.450 33.239 31.823 -0.056 0.000 0.985 137 V HN 0.649 nan 8.190 nan 0.000 0.438 138 V N 3.462 123.489 119.914 0.189 0.000 2.555 138 V HA 0.484 4.612 4.120 0.014 0.000 0.302 138 V C -0.390 175.837 176.094 0.222 0.000 1.038 138 V CA -0.446 61.935 62.300 0.134 0.000 0.887 138 V CB 1.898 33.639 31.823 -0.135 0.000 0.991 138 V HN 1.012 nan 8.190 nan 0.000 0.434 139 c N 5.630 124.320 118.600 0.151 0.000 2.396 139 c HA 0.673 5.251 4.570 0.014 0.000 0.321 139 c C -0.490 173.560 174.090 -0.068 0.000 1.233 139 c CA -0.782 55.538 56.329 -0.013 0.000 1.440 139 c CB 0.026 42.448 42.510 -0.147 0.000 2.110 139 c HN 0.783 nan 8.230 nan 0.000 0.473 140 F N 6.208 126.266 119.950 0.180 0.000 2.410 140 F HA 0.517 5.054 4.527 0.016 0.000 0.349 140 F C 0.379 176.220 175.800 0.069 0.000 1.117 140 F CA -0.715 57.361 58.000 0.127 0.000 1.104 140 F CB 0.936 40.041 39.000 0.176 0.000 1.122 140 F HN 0.246 nan 8.300 nan 0.000 0.483 141 L N 4.276 125.652 121.223 0.254 0.000 2.301 141 L HA 0.433 4.781 4.340 0.014 0.000 0.278 141 L C -0.842 176.239 176.870 0.351 0.000 1.022 141 L CA -0.415 54.539 54.840 0.190 0.000 0.854 141 L CB 0.502 42.559 42.059 -0.004 0.000 1.226 141 L HN 0.663 nan 8.230 nan 0.000 0.429 142 N N 2.906 121.768 118.700 0.270 0.000 2.405 142 N HA 0.281 5.029 4.740 0.014 0.000 0.299 142 N C -0.549 175.051 175.510 0.151 0.000 1.075 142 N CA -0.847 52.306 53.050 0.173 0.000 0.884 142 N CB 1.011 39.546 38.487 0.081 0.000 1.194 142 N HN 0.526 nan 8.380 nan 0.000 0.491 143 N N 0.693 119.396 118.700 0.004 0.000 2.708 143 N HA -0.200 4.548 4.740 0.014 0.000 0.255 143 N C -1.463 174.081 175.510 0.057 0.000 1.046 143 N CA 0.696 53.728 53.050 -0.030 0.000 0.715 143 N CB -1.489 36.996 38.487 -0.002 0.000 0.895 143 N HN 0.412 nan 8.380 nan 0.000 0.545 144 F N -2.049 117.943 119.950 0.071 0.000 2.575 144 F HA 0.858 5.396 4.527 0.019 0.000 0.330 144 F C -0.335 175.622 175.800 0.263 0.000 1.056 144 F CA -1.575 56.439 58.000 0.024 0.000 0.964 144 F CB 1.302 40.151 39.000 -0.251 0.000 1.258 144 F HN 0.025 nan 8.300 nan 0.000 0.484 145 Y N 2.457 122.998 120.300 0.403 0.000 2.482 145 Y HA 0.543 5.098 4.550 0.009 0.000 0.334 145 Y C -2.946 173.301 175.900 0.579 0.000 1.091 145 Y CA -2.249 56.122 58.100 0.453 0.000 1.027 145 Y CB 2.533 41.137 38.460 0.240 0.000 1.306 145 Y HN 0.542 nan 8.280 nan 0.000 0.446 146 P HA 0.216 nan 4.420 nan 0.000 0.306 146 P C -0.130 177.172 177.300 0.004 0.000 1.309 146 P CA -0.250 62.396 63.100 -0.756 0.000 0.759 146 P CB 1.631 32.998 31.700 -0.555 0.000 1.314 147 K N -0.744 119.509 120.400 -0.245 0.000 2.097 147 K HA -0.081 4.247 4.320 0.014 0.000 0.206 147 K C 0.083 176.787 176.600 0.173 0.000 1.049 147 K CA 0.978 57.082 56.287 -0.304 0.000 0.933 147 K CB -0.539 31.384 32.500 -0.961 0.000 0.717 147 K HN 0.375 nan 8.250 nan 0.000 0.442 148 D N 0.980 121.400 120.400 0.034 0.000 2.531 148 D HA 0.032 4.680 4.640 0.014 0.000 0.239 148 D C -0.340 176.091 176.300 0.219 0.000 1.144 148 D CA 0.928 54.977 54.000 0.082 0.000 0.869 148 D CB 0.470 41.252 40.800 -0.030 0.000 1.160 148 D HN 0.218 nan 8.370 nan 0.000 0.484 149 I N 2.004 122.722 120.570 0.247 0.000 2.828 149 I HA 0.177 4.355 4.170 0.014 0.000 0.295 149 I C -1.403 174.796 176.117 0.136 0.000 1.459 149 I CA -0.694 60.677 61.300 0.119 0.000 1.015 149 I CB 1.803 39.664 38.000 -0.230 0.000 1.345 149 I HN 0.139 nan 8.210 nan 0.000 0.449 150 N N 3.864 122.584 118.700 0.032 0.000 2.321 150 N HA 0.697 5.445 4.740 0.014 0.000 0.299 150 N C -1.479 174.006 175.510 -0.042 0.000 1.048 150 N CA -0.446 52.623 53.050 0.031 0.000 0.836 150 N CB 2.449 40.952 38.487 0.026 0.000 1.269 150 N HN 0.182 nan 8.380 nan 0.000 0.486 151 V N 1.013 120.905 119.914 -0.036 0.000 2.667 151 V HA 0.554 4.682 4.120 0.014 0.000 0.308 151 V C -0.233 175.829 176.094 -0.053 0.000 1.048 151 V CA -0.778 61.459 62.300 -0.104 0.000 0.928 151 V CB 1.695 33.446 31.823 -0.120 0.000 1.004 151 V HN 0.599 nan 8.190 nan 0.000 0.444 152 K N 2.124 122.446 120.400 -0.130 0.000 2.482 152 K HA 0.487 4.815 4.320 0.014 0.000 0.251 152 K C -2.070 174.458 176.600 -0.121 0.000 0.936 152 K CA -0.527 55.734 56.287 -0.044 0.000 0.791 152 K CB 1.686 34.163 32.500 -0.040 0.000 1.213 152 K HN 0.635 nan 8.250 nan 0.000 0.428 153 W N 2.928 124.224 121.300 -0.007 0.000 2.570 153 W HA 0.482 5.148 4.660 0.010 0.000 0.337 153 W C -0.340 176.161 176.519 -0.028 0.000 1.067 153 W CA -0.499 56.844 57.345 -0.004 0.000 1.229 153 W CB 1.619 31.093 29.460 0.024 0.000 1.355 153 W HN 0.292 nan 8.180 nan 0.000 0.555 154 K N 3.022 123.549 120.400 0.211 0.000 2.443 154 K HA 0.564 4.892 4.320 0.014 0.000 0.252 154 K C -1.229 175.352 176.600 -0.033 0.000 0.933 154 K CA -0.810 55.506 56.287 0.049 0.000 0.792 154 K CB 2.127 34.611 32.500 -0.025 0.000 1.185 154 K HN 0.341 nan 8.250 nan 0.000 0.425 155 I N 3.116 123.596 120.570 -0.150 0.000 2.382 155 I HA 0.109 4.287 4.170 0.014 0.000 0.286 155 I C -0.284 175.618 176.117 -0.359 0.000 1.002 155 I CA -0.363 60.711 61.300 -0.378 0.000 1.135 155 I CB 1.504 39.264 38.000 -0.400 0.000 1.288 155 I HN 0.703 nan 8.210 nan 0.000 0.448 156 D N 5.036 125.218 120.400 -0.363 0.000 2.955 156 D HA -0.237 4.411 4.640 0.014 0.000 0.226 156 D C 1.106 177.307 176.300 -0.165 0.000 1.178 156 D CA 1.565 55.423 54.000 -0.237 0.000 0.808 156 D CB -0.995 39.681 40.800 -0.208 0.000 1.099 156 D HN 1.148 nan 8.370 nan 0.000 0.421 157 G N -0.934 107.775 108.800 -0.152 0.000 2.195 157 G HA2 -0.230 3.738 3.960 0.014 0.000 0.224 157 G HA3 -0.230 3.738 3.960 0.014 0.000 0.224 157 G C 0.206 175.053 174.900 -0.088 0.000 0.990 157 G CA 0.496 45.534 45.100 -0.103 0.000 0.639 157 G HN 0.737 nan 8.290 nan 0.000 0.514 158 S N 0.388 116.021 115.700 -0.111 0.000 2.480 158 S HA 0.542 5.021 4.470 0.014 0.000 0.286 158 S C 0.257 174.820 174.600 -0.061 0.000 1.180 158 S CA 0.219 58.366 58.200 -0.088 0.000 1.075 158 S CB 1.308 64.438 63.200 -0.116 0.000 0.996 158 S HN 0.629 nan 8.310 nan 0.000 0.487 159 E N 2.657 122.839 120.200 -0.029 0.000 2.414 159 E HA 0.191 4.549 4.350 0.014 0.000 0.263 159 E C -0.296 176.315 176.600 0.018 0.000 1.000 159 E CA -0.087 56.317 56.400 0.007 0.000 0.914 159 E CB 0.491 30.196 29.700 0.009 0.000 0.948 159 E HN 0.433 nan 8.360 nan 0.000 0.444 160 R N 2.968 123.507 120.500 0.065 0.000 2.483 160 R HA 0.111 4.459 4.340 0.014 0.000 0.303 160 R C -0.159 176.187 176.300 0.077 0.000 0.987 160 R CA -0.204 55.928 56.100 0.053 0.000 0.881 160 R CB 0.872 31.198 30.300 0.043 0.000 1.177 160 R HN 0.783 nan 8.270 nan 0.000 0.451 161 Q N 2.711 122.540 119.800 0.048 0.000 2.353 161 Q HA 0.164 4.512 4.340 0.014 0.000 0.240 161 Q C -0.596 175.421 176.000 0.028 0.000 0.868 161 Q CA -0.164 55.672 55.803 0.056 0.000 0.944 161 Q CB 0.328 29.102 28.738 0.059 0.000 1.104 161 Q HN 0.475 nan 8.270 nan 0.000 0.531 162 N N 1.731 120.437 118.700 0.011 0.000 2.454 162 N HA 0.173 4.922 4.740 0.014 0.000 0.260 162 N C 0.592 176.085 175.510 -0.027 0.000 1.218 162 N CA 1.526 54.575 53.050 -0.001 0.000 0.904 162 N CB 0.743 39.231 38.487 0.002 0.000 1.065 162 N HN 0.490 nan 8.380 nan 0.000 0.462 163 G N 0.101 108.884 108.800 -0.028 0.000 2.160 163 G HA2 -0.230 3.738 3.960 0.014 0.000 0.244 163 G HA3 -0.230 3.738 3.960 0.014 0.000 0.244 163 G C -0.377 174.464 174.900 -0.098 0.000 1.022 163 G CA 0.044 45.112 45.100 -0.054 0.000 0.741 163 G HN 0.467 nan 8.290 nan 0.000 0.508 164 V N 0.793 120.667 119.914 -0.066 0.000 2.398 164 V HA 0.715 4.843 4.120 0.014 0.000 0.286 164 V C 0.503 176.605 176.094 0.013 0.000 1.026 164 V CA -0.627 61.634 62.300 -0.065 0.000 0.868 164 V CB 1.816 33.642 31.823 0.006 0.000 0.982 164 V HN 0.303 nan 8.190 nan 0.000 0.443 165 L N 5.241 126.477 121.223 0.021 0.000 2.381 165 L HA 0.597 4.945 4.340 0.014 0.000 0.274 165 L C -0.536 176.386 176.870 0.087 0.000 0.988 165 L CA -0.456 54.418 54.840 0.058 0.000 0.824 165 L CB 2.004 44.085 42.059 0.036 0.000 1.263 165 L HN 0.587 nan 8.230 nan 0.000 0.410 166 N N 1.528 120.297 118.700 0.115 0.000 2.361 166 N HA 0.474 5.223 4.740 0.014 0.000 0.302 166 N C -1.100 174.490 175.510 0.133 0.000 1.074 166 N CA -0.382 52.714 53.050 0.078 0.000 0.850 166 N CB 2.360 40.875 38.487 0.046 0.000 1.228 166 N HN 0.377 nan 8.380 nan 0.000 0.491 167 S N 1.048 116.785 115.700 0.062 0.000 2.571 167 S HA 0.494 4.972 4.470 0.014 0.000 0.284 167 S C -1.483 173.202 174.600 0.141 0.000 1.128 167 S CA -0.743 57.569 58.200 0.187 0.000 0.970 167 S CB 0.777 64.071 63.200 0.157 0.000 1.039 167 S HN 0.398 nan 8.310 nan 0.000 0.485 168 W N 3.719 125.100 121.300 0.135 0.000 2.469 168 W HA 0.305 4.965 4.660 -0.000 0.000 0.320 168 W C 0.821 177.421 176.519 0.136 0.000 1.086 168 W CA -0.660 56.778 57.345 0.155 0.000 1.211 168 W CB 1.779 31.316 29.460 0.128 0.000 1.298 168 W HN 0.784 nan 8.180 nan 0.000 0.525 169 T N -0.467 114.284 114.554 0.327 0.000 2.726 169 T HA 0.121 4.479 4.350 0.014 0.000 0.294 169 T C -0.153 174.740 174.700 0.321 0.000 1.013 169 T CA -0.332 61.912 62.100 0.239 0.000 0.996 169 T CB 1.079 70.022 68.868 0.125 0.000 1.016 169 T HN 0.218 nan 8.240 nan 0.000 0.529 170 D N -0.104 120.420 120.400 0.207 0.000 2.383 170 D HA 0.234 4.882 4.640 0.014 0.000 0.248 170 D C 0.298 176.641 176.300 0.071 0.000 1.170 170 D CA -0.379 53.743 54.000 0.204 0.000 0.977 170 D CB 0.477 41.347 40.800 0.116 0.000 1.120 170 D HN 0.565 nan 8.370 nan 0.000 0.481 171 Q N 0.889 120.656 119.800 -0.056 0.000 2.349 171 Q HA -0.038 4.310 4.340 0.014 0.000 0.287 171 Q C -0.538 175.340 176.000 -0.204 0.000 1.044 171 Q CA 0.346 55.905 55.803 -0.406 0.000 0.918 171 Q CB 0.637 29.157 28.738 -0.362 0.000 1.242 171 Q HN 0.432 nan 8.270 nan 0.000 0.405 172 D N 1.012 121.273 120.400 -0.232 0.000 2.255 172 D HA 0.049 4.697 4.640 0.014 0.000 0.249 172 D C -0.097 176.140 176.300 -0.104 0.000 1.078 172 D CA -0.041 53.878 54.000 -0.135 0.000 0.896 172 D CB 1.454 42.172 40.800 -0.137 0.000 1.194 172 D HN 0.467 nan 8.370 nan 0.000 0.429 173 S N 2.458 118.120 115.700 -0.065 0.000 2.481 173 S HA -0.048 4.430 4.470 0.014 0.000 0.231 173 S C 1.514 176.091 174.600 -0.039 0.000 0.996 173 S CA 0.687 58.863 58.200 -0.041 0.000 0.942 173 S CB 0.265 63.452 63.200 -0.021 0.000 0.768 173 S HN 0.480 nan 8.310 nan 0.000 0.520 174 K N 0.040 120.410 120.400 -0.050 0.000 2.244 174 K HA 0.133 4.461 4.320 0.014 0.000 0.200 174 K C 1.167 177.732 176.600 -0.059 0.000 1.052 174 K CA 0.659 56.920 56.287 -0.044 0.000 0.980 174 K CB 0.163 32.640 32.500 -0.039 0.000 0.838 174 K HN 0.024 nan 8.250 nan 0.000 0.481 175 D N -0.569 119.782 120.400 -0.081 0.000 2.431 175 D HA 0.077 4.725 4.640 0.014 0.000 0.227 175 D C 0.055 176.273 176.300 -0.137 0.000 1.030 175 D CA 0.446 54.390 54.000 -0.094 0.000 0.897 175 D CB 0.641 41.382 40.800 -0.098 0.000 1.058 175 D HN -0.101 nan 8.370 nan 0.000 0.500 176 S N -0.675 114.927 115.700 -0.164 0.000 3.270 176 S HA -0.193 4.285 4.470 0.014 0.000 0.293 176 S C 0.733 175.152 174.600 -0.301 0.000 1.278 176 S CA 1.087 59.145 58.200 -0.236 0.000 1.038 176 S CB -2.455 60.599 63.200 -0.245 0.000 1.218 176 S HN 0.574 nan 8.310 nan 0.000 0.659 177 T N -1.145 113.268 114.554 -0.234 0.000 2.824 177 T HA 0.677 5.035 4.350 0.014 0.000 0.277 177 T C -0.077 174.379 174.700 -0.406 0.000 0.975 177 T CA -0.479 61.508 62.100 -0.188 0.000 0.966 177 T CB 0.718 69.522 68.868 -0.107 0.000 1.054 177 T HN 0.211 nan 8.240 nan 0.000 0.533 178 Y N -0.755 119.380 120.300 -0.275 0.000 2.567 178 Y HA 0.630 5.183 4.550 0.005 0.000 0.333 178 Y C 0.582 176.042 175.900 -0.733 0.000 1.106 178 Y CA -0.783 57.078 58.100 -0.399 0.000 1.157 178 Y CB 2.490 40.759 38.460 -0.318 0.000 1.277 178 Y HN 0.798 nan 8.280 nan 0.000 0.490 179 S N 1.883 117.473 115.700 -0.182 0.000 2.595 179 S HA 0.780 5.258 4.470 0.014 0.000 0.281 179 S C -1.170 173.484 174.600 0.089 0.000 1.117 179 S CA -1.001 57.156 58.200 -0.072 0.000 0.873 179 S CB 2.020 65.210 63.200 -0.016 0.000 1.108 179 S HN 0.615 nan 8.310 nan 0.000 0.477 180 M N 0.411 120.103 119.600 0.153 0.000 2.484 180 M HA 0.769 5.257 4.480 0.014 0.000 0.289 180 M C -1.045 175.286 176.300 0.052 0.000 1.206 180 M CA -0.513 54.719 55.300 -0.113 0.000 0.892 180 M CB 2.227 34.389 32.600 -0.731 0.000 1.712 180 M HN 0.551 nan 8.290 nan 0.000 0.462 181 S N 1.439 117.182 115.700 0.073 0.000 2.509 181 S HA 0.803 5.281 4.470 0.014 0.000 0.297 181 S C -0.669 173.975 174.600 0.073 0.000 1.118 181 S CA -0.648 57.672 58.200 0.201 0.000 1.074 181 S CB 1.756 65.147 63.200 0.319 0.000 1.038 181 S HN 0.854 nan 8.310 nan 0.000 0.498 182 S N 1.343 117.116 115.700 0.121 0.000 2.532 182 S HA 0.692 5.170 4.470 0.014 0.000 0.299 182 S C -1.046 173.738 174.600 0.306 0.000 1.105 182 S CA -0.489 57.842 58.200 0.218 0.000 1.018 182 S CB 1.157 64.547 63.200 0.317 0.000 1.021 182 S HN 0.826 nan 8.310 nan 0.000 0.483 183 T N 4.889 119.531 114.554 0.147 0.000 2.809 183 T HA 0.428 4.786 4.350 0.014 0.000 0.284 183 T C -0.975 173.582 174.700 -0.239 0.000 0.992 183 T CA -0.419 61.671 62.100 -0.017 0.000 0.957 183 T CB 1.068 69.921 68.868 -0.025 0.000 0.942 183 T HN 0.498 nan 8.240 nan 0.000 0.439 184 L N 4.173 125.045 121.223 -0.586 0.000 2.257 184 L HA 0.524 4.872 4.340 0.014 0.000 0.290 184 L C -0.182 176.463 176.870 -0.375 0.000 1.044 184 L CA 0.192 54.617 54.840 -0.692 0.000 0.810 184 L CB 0.697 42.015 42.059 -1.236 0.000 1.193 184 L HN 0.580 nan 8.230 nan 0.000 0.425 185 T N 6.653 121.070 114.554 -0.229 0.000 2.767 185 T HA 0.652 5.010 4.350 0.014 0.000 0.284 185 T C -0.087 174.555 174.700 -0.096 0.000 0.973 185 T CA -0.287 61.726 62.100 -0.145 0.000 0.996 185 T CB 0.686 69.495 68.868 -0.098 0.000 0.927 185 T HN 0.457 nan 8.240 nan 0.000 0.456 186 L N 1.680 122.859 121.223 -0.072 0.000 2.250 186 L HA 0.703 5.051 4.340 0.014 0.000 0.252 186 L C 0.657 177.528 176.870 0.003 0.000 1.054 186 L CA -1.392 53.446 54.840 -0.004 0.000 0.856 186 L CB 1.904 44.007 42.059 0.073 0.000 1.443 186 L HN 0.597 nan 8.230 nan 0.000 0.427 187 T N -3.266 111.312 114.554 0.039 0.000 2.909 187 T HA 0.199 4.557 4.350 0.014 0.000 0.286 187 T C 0.734 175.481 174.700 0.078 0.000 1.002 187 T CA -0.639 61.483 62.100 0.037 0.000 1.074 187 T CB 1.644 70.533 68.868 0.035 0.000 0.984 187 T HN 0.694 nan 8.240 nan 0.000 0.495 188 K N 0.964 121.402 120.400 0.063 0.000 2.127 188 K HA -0.215 4.113 4.320 0.014 0.000 0.208 188 K C 1.133 177.807 176.600 0.123 0.000 1.047 188 K CA 2.081 58.434 56.287 0.110 0.000 0.927 188 K CB -0.265 32.274 32.500 0.065 0.000 0.716 188 K HN 0.671 nan 8.250 nan 0.000 0.450 189 D N 0.412 120.853 120.400 0.069 0.000 2.117 189 D HA -0.155 4.493 4.640 0.014 0.000 0.198 189 D C 1.798 178.116 176.300 0.030 0.000 0.982 189 D CA 1.058 55.080 54.000 0.037 0.000 0.828 189 D CB -0.051 40.759 40.800 0.017 0.000 0.967 189 D HN 0.414 nan 8.370 nan 0.000 0.464 190 E N -0.635 119.607 120.200 0.070 0.000 2.046 190 E HA -0.181 4.178 4.350 0.014 0.000 0.190 190 E C 2.052 178.745 176.600 0.154 0.000 0.982 190 E CA 0.374 56.827 56.400 0.088 0.000 0.800 190 E CB -0.090 29.685 29.700 0.125 0.000 0.756 190 E HN 0.215 nan 8.360 nan 0.000 0.449 191 Y N 1.657 122.016 120.300 0.098 0.000 2.114 191 Y HA -0.263 4.296 4.550 0.015 0.000 0.282 191 Y C 1.917 177.915 175.900 0.162 0.000 1.165 191 Y CA 2.198 60.395 58.100 0.161 0.000 1.148 191 Y CB -0.155 38.326 38.460 0.036 0.000 0.972 191 Y HN 0.024 nan 8.280 nan 0.000 0.504 192 E N -0.769 119.412 120.200 -0.032 0.000 2.427 192 E HA -0.060 4.298 4.350 0.014 0.000 0.196 192 E C 2.310 178.809 176.600 -0.169 0.000 1.028 192 E CA 0.835 57.151 56.400 -0.140 0.000 0.864 192 E CB -0.001 29.694 29.700 -0.008 0.000 0.813 192 E HN 0.487 nan 8.360 nan 0.000 0.514 193 R N 0.280 120.634 120.500 -0.245 0.000 2.200 193 R HA 0.020 4.369 4.340 0.014 0.000 0.208 193 R C 0.502 176.531 176.300 -0.452 0.000 1.033 193 R CA 1.001 56.865 56.100 -0.393 0.000 1.000 193 R CB -0.572 29.410 30.300 -0.531 0.000 0.906 193 R HN 0.152 nan 8.270 nan 0.000 0.462 194 H N -1.197 117.823 119.070 -0.083 0.000 2.529 194 H HA 0.330 4.894 4.556 0.013 0.000 0.348 194 H C 0.064 175.290 175.328 -0.171 0.000 1.152 194 H CA -0.990 54.969 56.048 -0.147 0.000 1.202 194 H CB 2.126 31.764 29.762 -0.207 0.000 1.562 194 H HN 0.220 nan 8.280 nan 0.000 0.515 195 N N 1.012 119.675 118.700 -0.063 0.000 2.420 195 N HA -0.101 4.647 4.740 0.014 0.000 0.185 195 N C 0.084 175.547 175.510 -0.078 0.000 1.033 195 N CA 0.564 53.585 53.050 -0.048 0.000 0.879 195 N CB 0.399 38.868 38.487 -0.029 0.000 1.071 195 N HN 0.528 nan 8.380 nan 0.000 0.437 196 S N -0.681 114.874 115.700 -0.241 0.000 2.509 196 S HA 0.508 4.987 4.470 0.014 0.000 0.297 196 S C -1.228 173.053 174.600 -0.531 0.000 1.118 196 S CA -0.647 57.396 58.200 -0.261 0.000 1.074 196 S CB 1.004 64.103 63.200 -0.168 0.000 1.038 196 S HN 0.176 nan 8.310 nan 0.000 0.498 197 Y N 0.771 120.808 120.300 -0.439 0.000 2.391 197 Y HA 0.560 5.118 4.550 0.014 0.000 0.341 197 Y C 0.329 176.089 175.900 -0.233 0.000 0.965 197 Y CA -0.569 57.340 58.100 -0.318 0.000 1.067 197 Y CB 2.692 40.876 38.460 -0.460 0.000 1.199 197 Y HN 0.739 nan 8.280 nan 0.000 0.450 198 T N 2.373 116.968 114.554 0.069 0.000 2.886 198 T HA 0.328 4.686 4.350 0.014 0.000 0.292 198 T C -1.411 173.161 174.700 -0.215 0.000 1.012 198 T CA -0.575 61.488 62.100 -0.062 0.000 0.982 198 T CB 1.214 70.029 68.868 -0.088 0.000 1.018 198 T HN 0.742 nan 8.240 nan 0.000 0.451 199 c N 3.936 122.273 118.600 -0.438 0.000 2.281 199 c HA 0.602 5.180 4.570 0.014 0.000 0.323 199 c C -0.231 173.607 174.090 -0.420 0.000 1.270 199 c CA -0.416 55.446 56.329 -0.778 0.000 1.559 199 c CB -0.802 41.198 42.510 -0.851 0.000 2.239 199 c HN 0.921 nan 8.230 nan 0.000 0.488 200 E N 3.713 123.693 120.200 -0.366 0.000 2.158 200 E HA 0.593 4.951 4.350 0.014 0.000 0.271 200 E C -0.648 175.833 176.600 -0.199 0.000 0.911 200 E CA -0.257 56.012 56.400 -0.218 0.000 0.767 200 E CB 1.911 31.525 29.700 -0.144 0.000 1.120 200 E HN 0.844 nan 8.360 nan 0.000 0.405 201 A N 2.915 125.639 122.820 -0.161 0.000 2.258 201 A HA 0.488 4.816 4.320 0.014 0.000 0.316 201 A C -0.385 177.143 177.584 -0.092 0.000 1.279 201 A CA -0.524 51.423 52.037 -0.150 0.000 0.876 201 A CB 0.835 19.732 19.000 -0.171 0.000 1.170 201 A HN 0.482 nan 8.150 nan 0.000 0.520 202 T N 3.154 117.667 114.554 -0.068 0.000 2.779 202 T HA 0.557 4.915 4.350 0.014 0.000 0.280 202 T C -0.634 174.075 174.700 0.016 0.000 0.987 202 T CA -0.167 61.918 62.100 -0.024 0.000 0.966 202 T CB 0.570 69.422 68.868 -0.026 0.000 0.933 202 T HN 0.734 nan 8.240 nan 0.000 0.442 203 H N 1.225 120.244 119.070 -0.086 0.000 2.996 203 H HA 0.421 4.985 4.556 0.013 0.000 0.368 203 H C 0.824 176.133 175.328 -0.032 0.000 1.185 203 H CA -0.449 55.549 56.048 -0.084 0.000 1.160 203 H CB 1.493 31.183 29.762 -0.120 0.000 1.820 203 H HN 0.601 nan 8.280 nan 0.000 0.547 204 K N 1.197 121.195 120.400 -0.669 0.000 2.362 204 K HA -0.121 4.207 4.320 0.014 0.000 0.202 204 K C 1.594 178.096 176.600 -0.164 0.000 1.045 204 K CA 2.077 58.152 56.287 -0.352 0.000 0.936 204 K CB -1.352 30.946 32.500 -0.336 0.000 0.747 204 K HN 0.741 nan 8.250 nan 0.000 0.467 205 T N -2.787 111.742 114.554 -0.043 0.000 3.035 205 T HA 0.148 4.506 4.350 0.014 0.000 0.268 205 T C 0.922 175.672 174.700 0.084 0.000 1.109 205 T CA 0.796 62.976 62.100 0.133 0.000 1.119 205 T CB 0.001 69.059 68.868 0.318 0.000 0.900 205 T HN 0.343 nan 8.240 nan 0.000 0.503 206 S N -0.152 115.581 115.700 0.055 0.000 2.537 206 S HA 0.422 4.900 4.470 0.014 0.000 0.270 206 S C 0.911 175.517 174.600 0.010 0.000 1.142 206 S CA -0.277 57.942 58.200 0.032 0.000 0.870 206 S CB 1.566 64.789 63.200 0.038 0.000 1.112 206 S HN 0.303 nan 8.310 nan 0.000 0.466 207 T N 0.900 115.456 114.554 0.003 0.000 2.915 207 T HA 0.044 4.402 4.350 0.014 0.000 0.269 207 T C 1.047 175.744 174.700 -0.006 0.000 1.071 207 T CA 1.009 63.106 62.100 -0.005 0.000 1.132 207 T CB -0.478 68.387 68.868 -0.005 0.000 0.878 207 T HN 0.796 nan 8.240 nan 0.000 0.479 208 S N 2.725 118.424 115.700 -0.003 0.000 2.480 208 S HA 0.538 5.016 4.470 0.014 0.000 0.286 208 S C -2.821 171.773 174.600 -0.010 0.000 1.180 208 S CA -1.681 56.514 58.200 -0.008 0.000 1.075 208 S CB 1.171 64.367 63.200 -0.007 0.000 0.996 208 S HN 0.091 nan 8.310 nan 0.000 0.487 209 P HA 0.340 nan 4.420 nan 0.000 0.275 209 P C -0.799 176.479 177.300 -0.038 0.000 1.228 209 P CA -0.545 62.536 63.100 -0.033 0.000 0.786 209 P CB 0.308 31.980 31.700 -0.048 0.000 0.927 210 I N 1.844 122.385 120.570 -0.047 0.000 2.371 210 I HA 0.115 4.294 4.170 0.014 0.000 0.290 210 I C 0.280 176.350 176.117 -0.078 0.000 1.028 210 I CA -0.158 61.111 61.300 -0.052 0.000 1.345 210 I CB 0.817 38.789 38.000 -0.046 0.000 1.407 210 I HN 0.022 nan 8.210 nan 0.000 0.501 211 V N 6.663 126.535 119.914 -0.070 0.000 2.417 211 V HA 0.526 4.654 4.120 0.014 0.000 0.291 211 V C -0.107 175.939 176.094 -0.079 0.000 1.024 211 V CA -0.702 61.546 62.300 -0.086 0.000 0.861 211 V CB 1.678 33.461 31.823 -0.067 0.000 0.985 211 V HN 0.550 nan 8.190 nan 0.000 0.436 212 K N 2.820 123.158 120.400 -0.104 0.000 2.507 212 K HA 0.764 5.093 4.320 0.014 0.000 0.251 212 K C -0.668 175.895 176.600 -0.061 0.000 0.943 212 K CA -0.178 56.064 56.287 -0.075 0.000 0.794 212 K CB 2.123 34.570 32.500 -0.089 0.000 1.188 212 K HN 0.911 nan 8.250 nan 0.000 0.428 213 S N 2.290 117.989 115.700 -0.003 0.000 2.638 213 S HA 0.869 5.347 4.470 0.014 0.000 0.274 213 S C -1.331 173.351 174.600 0.137 0.000 1.157 213 S CA -0.822 57.384 58.200 0.011 0.000 0.826 213 S CB 0.851 64.020 63.200 -0.051 0.000 1.139 213 S HN 0.499 nan 8.310 nan 0.000 0.474 214 F N -0.540 119.466 119.950 0.093 0.000 2.685 214 F HA 0.748 5.283 4.527 0.013 0.000 0.315 214 F C -1.423 174.465 175.800 0.145 0.000 1.126 214 F CA -1.074 56.981 58.000 0.093 0.000 0.950 214 F CB 0.804 39.851 39.000 0.079 0.000 1.360 214 F HN 0.514 nan 8.300 nan 0.000 0.469 215 N N 1.609 120.533 118.700 0.374 0.000 2.400 215 N HA 0.379 5.127 4.740 0.014 0.000 0.288 215 N C 0.663 176.421 175.510 0.412 0.000 1.024 215 N CA -0.671 52.535 53.050 0.261 0.000 0.894 215 N CB 2.328 40.904 38.487 0.148 0.000 1.173 215 N HN 0.687 nan 8.380 nan 0.000 0.487 216 R N 1.199 121.900 120.500 0.336 0.000 2.112 216 R HA -0.170 4.178 4.340 0.014 0.000 0.242 216 R C -0.180 176.234 176.300 0.190 0.000 1.137 216 R CA 1.494 57.770 56.100 0.292 0.000 0.944 216 R CB -0.343 30.007 30.300 0.084 0.000 0.857 216 R HN 0.691 nan 8.270 nan 0.000 0.435 217 N N 2.127 120.901 118.700 0.123 0.000 2.406 217 N HA 0.020 4.769 4.740 0.014 0.000 0.274 217 N C -0.381 175.183 175.510 0.091 0.000 1.249 217 N CA -0.038 53.065 53.050 0.087 0.000 0.951 217 N CB 0.618 39.138 38.487 0.056 0.000 1.241 217 N HN 0.078 nan 8.380 nan 0.000 0.485 218 E N 0.000 120.249 120.200 0.081 0.000 2.725 218 E HA 0.000 4.358 4.350 0.014 0.000 0.291 218 E CA 0.000 56.439 56.400 0.065 0.000 0.976 218 E CB 0.000 29.729 29.700 0.049 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440