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 3bgf_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLEESGTV LARPGASVKM ScKASGYTFT TYRMHWIKQR PGQGLEWIGA DATA SEQUENCE IPGNSDTTYN QKFKDKAKLT AVTSTSSAYM ELTNEDSAVY FcTREGIPQL DATA SEQUENCE DYWGQGTSVT VSSAKTTAPS VYPLAPVCXX XXXXGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLTWNSGS LSSGVHTFPA VLQSDLYTLS SSVTVTSSTW PSQSITcNVA DATA SEQUENCE HPASSTKVDK KIEP 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 0.000 176.528 176.600 -0.119 0.000 1.382 1 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 1 E CB 0.000 29.712 29.700 0.020 0.000 0.812 2 V N 1.093 120.814 119.914 -0.321 0.000 3.083 2 V HA 0.413 4.533 4.120 0.001 0.000 0.306 2 V C -0.106 175.787 176.094 -0.336 0.000 1.077 2 V CA 0.333 62.367 62.300 -0.443 0.000 1.073 2 V CB 0.978 32.158 31.823 -1.071 0.000 1.081 2 V HN 0.782 nan 8.190 nan 0.000 0.474 3 Q N 2.263 121.960 119.800 -0.172 0.000 2.545 3 Q HA 0.606 4.947 4.340 0.001 0.000 0.273 3 Q C -2.167 173.823 176.000 -0.017 0.000 0.975 3 Q CA -0.902 54.864 55.803 -0.061 0.000 0.876 3 Q CB 1.794 30.515 28.738 -0.028 0.000 1.472 3 Q HN 0.534 nan 8.270 nan 0.000 0.389 4 L N 1.937 123.177 121.223 0.028 0.000 2.353 4 L HA 0.473 4.813 4.340 0.001 0.000 0.270 4 L C -0.788 176.090 176.870 0.014 0.000 1.003 4 L CA -0.470 54.378 54.840 0.014 0.000 0.862 4 L CB 1.665 43.743 42.059 0.031 0.000 1.221 4 L HN 0.655 nan 8.230 nan 0.000 0.430 5 E N 2.980 123.167 120.200 -0.021 0.000 2.130 5 E HA 0.285 4.635 4.350 0.001 0.000 0.284 5 E C -0.715 175.874 176.600 -0.019 0.000 1.018 5 E CA -0.347 56.045 56.400 -0.013 0.000 0.817 5 E CB 1.500 31.183 29.700 -0.029 0.000 1.078 5 E HN 0.469 nan 8.360 nan 0.000 0.396 6 E N 1.368 121.573 120.200 0.007 0.000 2.248 6 E HA 0.183 4.534 4.350 0.001 0.000 0.272 6 E C -0.131 176.479 176.600 0.016 0.000 1.008 6 E CA -0.630 55.782 56.400 0.020 0.000 0.856 6 E CB 1.292 31.020 29.700 0.048 0.000 1.120 6 E HN 0.505 nan 8.360 nan 0.000 0.397 7 S N 0.890 116.605 115.700 0.025 0.000 2.580 7 S HA 0.205 4.676 4.470 0.001 0.000 0.266 7 S C 0.674 175.284 174.600 0.018 0.000 1.354 7 S CA -0.414 57.798 58.200 0.020 0.000 1.008 7 S CB 0.826 64.046 63.200 0.033 0.000 0.898 7 S HN 0.577 nan 8.310 nan 0.000 0.555 8 G N 0.587 109.394 108.800 0.010 0.000 2.651 8 G HA2 0.425 4.385 3.960 0.001 0.000 0.260 8 G HA3 0.425 4.385 3.960 0.001 0.000 0.260 8 G C -0.075 174.828 174.900 0.005 0.000 1.216 8 G CA -0.644 44.458 45.100 0.003 0.000 0.913 8 G HN 0.899 nan 8.290 nan 0.000 0.535 9 T N -0.805 113.747 114.554 -0.003 0.000 2.934 9 T HA 0.219 4.570 4.350 0.001 0.000 0.321 9 T C 0.099 174.804 174.700 0.007 0.000 1.080 9 T CA 0.196 62.296 62.100 0.001 0.000 1.132 9 T CB 0.892 69.750 68.868 -0.017 0.000 1.039 9 T HN 0.286 nan 8.240 nan 0.000 0.543 10 V N 4.149 124.076 119.914 0.023 0.000 2.588 10 V HA 0.392 4.513 4.120 0.001 0.000 0.304 10 V C -0.811 175.317 176.094 0.057 0.000 1.042 10 V CA -0.954 61.365 62.300 0.031 0.000 0.877 10 V CB 1.849 33.685 31.823 0.022 0.000 0.996 10 V HN 0.563 nan 8.190 nan 0.000 0.425 11 L N 4.318 125.583 121.223 0.071 0.000 2.307 11 L HA 0.917 5.258 4.340 0.001 0.000 0.284 11 L C 0.213 177.165 176.870 0.136 0.000 1.023 11 L CA -0.195 54.729 54.840 0.140 0.000 0.810 11 L CB 1.166 43.326 42.059 0.169 0.000 1.231 11 L HN 0.822 nan 8.230 nan 0.000 0.423 12 A N 4.216 127.127 122.820 0.150 0.000 2.572 12 A HA 0.793 5.113 4.320 0.001 0.000 0.295 12 A C -0.522 177.111 177.584 0.082 0.000 1.072 12 A CA -0.753 51.341 52.037 0.094 0.000 0.691 12 A CB 1.789 20.824 19.000 0.058 0.000 1.291 12 A HN 0.636 nan 8.150 nan 0.000 0.404 13 R N 0.779 121.306 120.500 0.044 0.000 2.500 13 R HA 0.461 4.801 4.340 0.001 0.000 0.277 13 R C -2.574 173.731 176.300 0.009 0.000 1.026 13 R CA -1.773 54.335 56.100 0.014 0.000 1.058 13 R CB 0.714 31.013 30.300 -0.002 0.000 1.078 13 R HN 0.409 nan 8.270 nan 0.000 0.509 14 P HA -0.088 nan 4.420 nan 0.000 0.261 14 P C 0.460 177.758 177.300 -0.003 0.000 1.173 14 P CA 1.190 64.290 63.100 -0.001 0.000 0.760 14 P CB 0.426 32.118 31.700 -0.013 0.000 0.783 15 G N 1.499 110.300 108.800 0.001 0.000 2.179 15 G HA2 -0.184 3.777 3.960 0.001 0.000 0.260 15 G HA3 -0.184 3.777 3.960 0.001 0.000 0.260 15 G C 0.510 175.407 174.900 -0.005 0.000 0.977 15 G CA 0.122 45.220 45.100 -0.003 0.000 0.641 15 G HN 0.848 nan 8.290 nan 0.000 0.533 16 A N -0.482 122.337 122.820 -0.002 0.000 2.257 16 A HA 0.877 5.198 4.320 0.001 0.000 0.290 16 A C 0.629 178.206 177.584 -0.011 0.000 1.201 16 A CA 0.754 52.788 52.037 -0.005 0.000 0.863 16 A CB 0.796 19.797 19.000 0.002 0.000 1.256 16 A HN 1.122 nan 8.150 nan 0.000 0.506 17 S N -1.708 113.982 115.700 -0.018 0.000 2.536 17 S HA 0.647 5.118 4.470 0.001 0.000 0.298 17 S C -1.074 173.505 174.600 -0.035 0.000 1.083 17 S CA -0.523 57.659 58.200 -0.031 0.000 0.995 17 S CB 1.615 64.794 63.200 -0.035 0.000 1.058 17 S HN 1.114 nan 8.310 nan 0.000 0.488 18 V N 2.141 122.022 119.914 -0.055 0.000 2.888 18 V HA 0.670 4.790 4.120 0.001 0.000 0.309 18 V C -1.515 174.528 176.094 -0.086 0.000 1.114 18 V CA -0.705 61.561 62.300 -0.057 0.000 0.940 18 V CB 2.126 33.918 31.823 -0.052 0.000 1.021 18 V HN 0.867 nan 8.190 nan 0.000 0.426 19 K N 6.938 127.304 120.400 -0.058 0.000 2.463 19 K HA 0.716 5.036 4.320 0.001 0.000 0.255 19 K C -0.520 176.082 176.600 0.002 0.000 0.942 19 K CA -0.681 55.579 56.287 -0.045 0.000 0.814 19 K CB 1.537 34.023 32.500 -0.023 0.000 1.122 19 K HN 0.847 nan 8.250 nan 0.000 0.425 20 M N 0.929 120.510 119.600 -0.032 0.000 2.811 20 M HA 0.600 5.081 4.480 0.001 0.000 0.303 20 M C -0.662 175.686 176.300 0.081 0.000 1.227 20 M CA -0.612 54.696 55.300 0.014 0.000 0.874 20 M CB 1.876 34.450 32.600 -0.042 0.000 1.681 20 M HN 0.524 nan 8.290 nan 0.000 0.500 21 S N -0.014 115.729 115.700 0.072 0.000 2.595 21 S HA 0.729 5.200 4.470 0.001 0.000 0.281 21 S C -1.338 173.296 174.600 0.057 0.000 1.117 21 S CA -0.811 57.354 58.200 -0.058 0.000 0.873 21 S CB 1.791 64.782 63.200 -0.348 0.000 1.108 21 S HN 1.080 nan 8.310 nan 0.000 0.477 22 c N 2.558 121.158 118.600 -0.001 0.000 2.478 22 c HA 0.667 5.238 4.570 0.001 0.000 0.334 22 c C -0.540 173.464 174.090 -0.144 0.000 1.106 22 c CA -0.469 55.831 56.329 -0.049 0.000 1.363 22 c CB -0.249 42.167 42.510 -0.157 0.000 1.941 22 c HN 1.061 nan 8.230 nan 0.000 0.436 23 K N 4.554 124.855 120.400 -0.164 0.000 2.201 23 K HA 0.729 5.050 4.320 0.001 0.000 0.278 23 K C -0.179 176.293 176.600 -0.212 0.000 1.027 23 K CA -0.067 56.077 56.287 -0.239 0.000 0.909 23 K CB 1.231 33.609 32.500 -0.202 0.000 1.062 23 K HN 0.853 nan 8.250 nan 0.000 0.465 24 A N 2.637 125.266 122.820 -0.318 0.000 2.324 24 A HA 0.620 4.941 4.320 0.001 0.000 0.330 24 A C -1.013 176.337 177.584 -0.389 0.000 1.165 24 A CA -0.603 51.263 52.037 -0.284 0.000 0.813 24 A CB 1.076 19.937 19.000 -0.232 0.000 1.197 24 A HN 0.797 nan 8.150 nan 0.000 0.484 25 S N 0.018 115.527 115.700 -0.319 0.000 2.537 25 S HA 0.707 5.178 4.470 0.001 0.000 0.270 25 S C 0.232 174.721 174.600 -0.185 0.000 1.142 25 S CA 0.031 58.071 58.200 -0.267 0.000 0.870 25 S CB 1.185 64.282 63.200 -0.173 0.000 1.112 25 S HN 2.619 nan 8.310 nan 0.000 0.466 26 G N 0.389 109.103 108.800 -0.143 0.000 2.131 26 G HA2 -0.031 3.929 3.960 0.001 0.000 0.223 26 G HA3 -0.031 3.929 3.960 0.001 0.000 0.223 26 G C -0.345 174.591 174.900 0.062 0.000 0.990 26 G CA 0.733 45.806 45.100 -0.045 0.000 0.671 26 G HN 2.230 nan 8.290 nan 0.000 0.521 27 Y N -3.027 117.220 120.300 -0.089 0.000 2.774 27 Y HA 0.626 5.177 4.550 0.001 0.000 0.346 27 Y C -0.200 175.711 175.900 0.019 0.000 1.222 27 Y CA -0.819 57.246 58.100 -0.058 0.000 1.088 27 Y CB 0.219 38.574 38.460 -0.175 0.000 1.354 27 Y HN 0.201 nan 8.280 nan 0.000 0.455 28 T N 3.693 118.410 114.554 0.271 0.000 2.775 28 T HA 0.076 4.426 4.350 0.001 0.000 0.287 28 T C 0.489 175.356 174.700 0.278 0.000 0.909 28 T CA -0.072 62.151 62.100 0.206 0.000 1.081 28 T CB -0.256 68.747 68.868 0.225 0.000 0.891 28 T HN 0.606 nan 8.240 nan 0.000 0.544 29 F N 3.666 123.531 119.950 -0.141 0.000 2.192 29 F HA -0.158 4.370 4.527 0.001 0.000 0.301 29 F C 2.213 178.078 175.800 0.108 0.000 1.079 29 F CA 1.459 59.394 58.000 -0.109 0.000 1.303 29 F CB -0.385 38.504 39.000 -0.185 0.000 1.024 29 F HN 0.448 nan 8.300 nan 0.000 0.494 30 T N -1.183 113.404 114.554 0.056 0.000 3.088 30 T HA -0.046 4.305 4.350 0.001 0.000 0.259 30 T C 1.631 176.334 174.700 0.005 0.000 1.122 30 T CA 1.505 63.584 62.100 -0.035 0.000 1.095 30 T CB -0.145 68.752 68.868 0.049 0.000 0.930 30 T HN 0.241 nan 8.240 nan 0.000 0.508 31 T N 0.429 115.055 114.554 0.121 0.000 3.044 31 T HA 0.244 4.595 4.350 0.001 0.000 0.250 31 T C -0.008 174.682 174.700 -0.017 0.000 1.081 31 T CA 0.229 62.368 62.100 0.065 0.000 1.040 31 T CB 0.123 69.053 68.868 0.103 0.000 0.962 31 T HN 0.334 nan 8.240 nan 0.000 0.506 32 Y N 0.928 121.234 120.300 0.010 0.000 2.567 32 Y HA 0.553 5.103 4.550 0.001 0.000 0.333 32 Y C 0.640 176.510 175.900 -0.049 0.000 1.106 32 Y CA -1.531 56.570 58.100 0.002 0.000 1.157 32 Y CB 1.112 39.606 38.460 0.057 0.000 1.277 32 Y HN -0.325 nan 8.280 nan 0.000 0.490 33 R N 1.763 122.360 120.500 0.161 0.000 2.346 33 R HA 0.395 4.736 4.340 0.001 0.000 0.311 33 R C -1.152 175.238 176.300 0.151 0.000 0.983 33 R CA -0.903 55.254 56.100 0.095 0.000 0.880 33 R CB 1.445 31.822 30.300 0.129 0.000 1.100 33 R HN 0.552 nan 8.270 nan 0.000 0.453 34 M N 3.579 123.183 119.600 0.008 0.000 2.080 34 M HA 0.198 4.678 4.480 0.001 0.000 0.350 34 M C -0.701 175.515 176.300 -0.142 0.000 1.173 34 M CA 0.033 55.309 55.300 -0.040 0.000 1.052 34 M CB 0.427 32.993 32.600 -0.055 0.000 1.577 34 M HN 0.460 nan 8.290 nan 0.000 0.455 35 H N 2.964 121.898 119.070 -0.227 0.000 2.525 35 H HA 0.383 4.940 4.556 0.001 0.000 0.340 35 H C -1.471 173.625 175.328 -0.387 0.000 1.168 35 H CA -0.251 55.730 56.048 -0.111 0.000 1.247 35 H CB 1.166 30.989 29.762 0.102 0.000 1.568 35 H HN 0.706 nan 8.280 nan 0.000 0.536 36 W N 1.797 123.081 121.300 -0.027 0.000 2.739 36 W HA 0.410 5.070 4.660 0.001 0.000 0.331 36 W C -0.957 175.544 176.519 -0.030 0.000 1.049 36 W CA -0.440 56.882 57.345 -0.040 0.000 1.234 36 W CB 1.001 30.386 29.460 -0.125 0.000 1.404 36 W HN 0.258 nan 8.180 nan 0.000 0.477 37 I N 3.072 123.854 120.570 0.354 0.000 2.509 37 I HA 0.346 4.517 4.170 0.001 0.000 0.293 37 I C -0.239 176.067 176.117 0.315 0.000 1.020 37 I CA -1.289 60.207 61.300 0.326 0.000 1.088 37 I CB 1.873 40.116 38.000 0.405 0.000 1.267 37 I HN 0.247 nan 8.210 nan 0.000 0.430 38 K N 5.448 125.916 120.400 0.114 0.000 2.207 38 K HA 0.621 4.941 4.320 0.001 0.000 0.255 38 K C -1.114 175.485 176.600 -0.002 0.000 0.941 38 K CA -0.607 55.602 56.287 -0.130 0.000 0.825 38 K CB 1.464 33.786 32.500 -0.297 0.000 1.119 38 K HN 0.684 nan 8.250 nan 0.000 0.430 39 Q N 4.404 124.175 119.800 -0.049 0.000 2.350 39 Q HA 0.246 4.587 4.340 0.001 0.000 0.255 39 Q C -1.257 174.745 176.000 0.004 0.000 0.951 39 Q CA -0.687 55.148 55.803 0.053 0.000 0.751 39 Q CB 1.226 30.068 28.738 0.172 0.000 1.296 39 Q HN 0.619 nan 8.270 nan 0.000 0.453 40 R N 3.223 123.735 120.500 0.020 0.000 2.643 40 R HA 0.210 4.551 4.340 0.001 0.000 0.270 40 R C -2.237 174.095 176.300 0.053 0.000 1.061 40 R CA -1.307 54.813 56.100 0.034 0.000 1.107 40 R CB 0.068 30.403 30.300 0.058 0.000 0.999 40 R HN 0.435 nan 8.270 nan 0.000 0.460 41 P HA -0.085 nan 4.420 nan 0.000 0.260 41 P C 0.471 177.808 177.300 0.062 0.000 1.172 41 P CA 1.130 64.271 63.100 0.068 0.000 0.760 41 P CB 0.454 32.200 31.700 0.077 0.000 0.773 42 G N 1.726 110.562 108.800 0.060 0.000 2.196 42 G HA2 -0.296 3.664 3.960 0.001 0.000 0.268 42 G HA3 -0.296 3.664 3.960 0.001 0.000 0.268 42 G C 0.279 175.207 174.900 0.047 0.000 0.975 42 G CA 0.244 45.375 45.100 0.052 0.000 0.648 42 G HN 0.577 nan 8.290 nan 0.000 0.538 43 Q N -0.845 118.986 119.800 0.051 0.000 2.633 43 Q HA 0.616 4.956 4.340 0.001 0.000 0.208 43 Q C 1.080 177.110 176.000 0.050 0.000 1.010 43 Q CA -0.508 55.325 55.803 0.050 0.000 0.982 43 Q CB 0.938 29.710 28.738 0.058 0.000 1.334 43 Q HN 0.341 nan 8.270 nan 0.000 0.508 44 G N -0.190 108.643 108.800 0.056 0.000 2.543 44 G HA2 0.491 4.452 3.960 0.001 0.000 0.290 44 G HA3 0.491 4.452 3.960 0.001 0.000 0.290 44 G C -0.630 174.315 174.900 0.075 0.000 1.310 44 G CA -0.622 44.511 45.100 0.055 0.000 1.025 44 G HN 0.326 nan 8.290 nan 0.000 0.502 45 L N -0.617 120.652 121.223 0.076 0.000 2.421 45 L HA 0.607 4.947 4.340 0.001 0.000 0.263 45 L C 0.263 177.230 176.870 0.162 0.000 1.122 45 L CA -0.319 54.586 54.840 0.109 0.000 0.804 45 L CB 1.466 43.576 42.059 0.086 0.000 1.150 45 L HN 0.591 nan 8.230 nan 0.000 0.457 46 E N 0.207 120.532 120.200 0.210 0.000 2.372 46 E HA 0.189 4.540 4.350 0.001 0.000 0.279 46 E C -2.086 174.709 176.600 0.325 0.000 0.946 46 E CA -0.755 55.812 56.400 0.278 0.000 0.769 46 E CB 1.747 31.628 29.700 0.301 0.000 1.230 46 E HN 0.437 nan 8.360 nan 0.000 0.442 47 W N 5.944 127.355 121.300 0.186 0.000 2.338 47 W HA 0.400 5.060 4.660 0.001 0.000 0.307 47 W C -0.158 176.439 176.519 0.131 0.000 1.167 47 W CA -0.291 57.153 57.345 0.165 0.000 1.208 47 W CB 0.611 30.177 29.460 0.178 0.000 1.228 47 W HN 0.640 nan 8.180 nan 0.000 0.499 48 I N 4.267 124.511 120.570 -0.544 0.000 2.556 48 I HA 0.335 4.506 4.170 0.001 0.000 0.251 48 I C 1.431 177.016 176.117 -0.887 0.000 1.105 48 I CA 1.064 61.945 61.300 -0.698 0.000 1.436 48 I CB -0.325 37.323 38.000 -0.586 0.000 1.139 48 I HN 0.582 nan 8.210 nan 0.000 0.438 49 G N -0.067 107.862 108.800 -1.452 0.000 2.333 49 G HA2 0.606 4.566 3.960 0.001 0.000 0.288 49 G HA3 0.606 4.566 3.960 0.001 0.000 0.288 49 G C -2.067 172.397 174.900 -0.727 0.000 1.286 49 G CA 0.032 44.273 45.100 -1.431 0.000 0.865 49 G HN 0.402 nan 8.290 nan 0.000 0.506 50 A N -1.192 121.354 122.820 -0.457 0.000 2.608 50 A HA 0.872 5.192 4.320 0.001 0.000 0.292 50 A C -0.856 176.580 177.584 -0.246 0.000 1.066 50 A CA 0.188 52.042 52.037 -0.305 0.000 0.676 50 A CB 1.236 19.781 19.000 -0.758 0.000 1.277 50 A HN 2.004 nan 8.150 nan 0.000 0.413 51 I N -0.265 120.234 120.570 -0.119 0.000 3.971 51 I HA 0.771 4.942 4.170 0.001 0.000 0.253 51 I C -2.354 173.714 176.117 -0.082 0.000 1.103 51 I CA -2.087 59.163 61.300 -0.083 0.000 1.343 51 I CB 2.606 40.609 38.000 0.006 0.000 1.364 51 I HN 0.480 nan 8.210 nan 0.000 0.444 52 P HA 0.220 nan 4.420 nan 0.000 0.534 52 P C 0.889 178.150 177.300 -0.064 0.000 0.968 52 P CA 0.756 63.767 63.100 -0.149 0.000 2.493 52 P CB 0.669 32.082 31.700 -0.479 0.000 1.147 53 G N 2.099 110.853 108.800 -0.077 0.000 2.597 53 G HA2 -0.296 3.665 3.960 0.001 0.000 0.222 53 G HA3 -0.296 3.665 3.960 0.001 0.000 0.222 53 G C 0.992 175.892 174.900 -0.001 0.000 1.135 53 G CA 2.117 47.203 45.100 -0.023 0.000 0.759 53 G HN 0.468 nan 8.290 nan 0.000 0.595 54 N N -3.238 115.459 118.700 -0.004 0.000 2.167 54 N HA 0.144 4.885 4.740 0.001 0.000 0.234 54 N C 0.561 176.080 175.510 0.015 0.000 1.312 54 N CA 0.623 53.679 53.050 0.010 0.000 0.861 54 N CB 0.282 38.773 38.487 0.008 0.000 1.217 54 N HN 0.044 nan 8.380 nan 0.000 0.504 55 S N -0.442 115.265 115.700 0.011 0.000 3.476 55 S HA -0.222 4.249 4.470 0.001 0.000 0.309 55 S C -0.278 174.335 174.600 0.021 0.000 1.222 55 S CA 1.066 59.280 58.200 0.024 0.000 0.922 55 S CB -1.800 61.426 63.200 0.044 0.000 1.023 55 S HN 0.775 nan 8.310 nan 0.000 0.591 56 D N 1.854 122.259 120.400 0.007 0.000 2.399 56 D HA 0.490 5.130 4.640 0.001 0.000 0.241 56 D C 0.572 176.865 176.300 -0.012 0.000 1.133 56 D CA 1.162 55.169 54.000 0.011 0.000 0.890 56 D CB 0.741 41.545 40.800 0.007 0.000 1.201 56 D HN 0.419 nan 8.370 nan 0.000 0.432 57 T N -1.057 113.493 114.554 -0.006 0.000 2.883 57 T HA 0.654 5.005 4.350 0.001 0.000 0.296 57 T C -0.551 174.098 174.700 -0.084 0.000 1.117 57 T CA -0.953 61.084 62.100 -0.103 0.000 1.006 57 T CB 1.728 70.521 68.868 -0.126 0.000 1.191 57 T HN 0.271 nan 8.240 nan 0.000 0.508 58 T N 0.851 115.272 114.554 -0.222 0.000 2.952 58 T HA 0.642 4.992 4.350 0.001 0.000 0.305 58 T C -2.102 172.472 174.700 -0.210 0.000 1.064 58 T CA -0.538 61.547 62.100 -0.025 0.000 1.008 58 T CB 0.840 69.801 68.868 0.156 0.000 1.078 58 T HN 0.609 nan 8.240 nan 0.000 0.459 59 Y N 3.028 123.393 120.300 0.109 0.000 2.442 59 Y HA 0.473 5.023 4.550 0.001 0.000 0.344 59 Y C 0.415 176.403 175.900 0.146 0.000 0.976 59 Y CA -1.151 56.953 58.100 0.007 0.000 1.040 59 Y CB 1.587 40.057 38.460 0.016 0.000 1.228 59 Y HN 0.605 nan 8.280 nan 0.000 0.451 60 N N 2.750 121.598 118.700 0.246 0.000 2.447 60 N HA -0.070 4.670 4.740 0.001 0.000 0.263 60 N C 1.039 176.749 175.510 0.332 0.000 1.226 60 N CA 0.547 53.863 53.050 0.444 0.000 0.906 60 N CB 1.064 39.877 38.487 0.542 0.000 1.060 60 N HN 0.936 nan 8.380 nan 0.000 0.468 61 Q N 3.729 123.684 119.800 0.260 0.000 2.096 61 Q HA -0.299 4.042 4.340 0.001 0.000 0.208 61 Q C 1.461 177.509 176.000 0.080 0.000 0.993 61 Q CA 1.943 57.836 55.803 0.149 0.000 0.862 61 Q CB -0.041 28.765 28.738 0.112 0.000 0.915 61 Q HN 0.747 nan 8.270 nan 0.000 0.416 62 K N -0.494 119.931 120.400 0.041 0.000 2.059 62 K HA -0.183 4.137 4.320 0.001 0.000 0.212 62 K C 1.045 177.477 176.600 -0.280 0.000 1.050 62 K CA 1.770 57.955 56.287 -0.169 0.000 0.927 62 K CB -0.193 32.122 32.500 -0.309 0.000 0.714 62 K HN 0.221 nan 8.250 nan 0.000 0.447 63 F N 1.037 121.026 119.950 0.066 0.000 2.660 63 F HA 0.200 4.727 4.527 0.001 0.000 0.297 63 F C 1.711 177.508 175.800 -0.006 0.000 1.132 63 F CA -0.131 57.892 58.000 0.039 0.000 1.372 63 F CB 0.176 39.206 39.000 0.051 0.000 1.003 63 F HN 0.031 nan 8.300 nan 0.000 0.524 64 K N 0.873 121.322 120.400 0.082 0.000 2.044 64 K HA -0.218 4.102 4.320 0.001 0.000 0.210 64 K C 0.392 176.908 176.600 -0.139 0.000 1.049 64 K CA 2.174 58.428 56.287 -0.054 0.000 0.927 64 K CB -0.109 32.370 32.500 -0.034 0.000 0.713 64 K HN 0.181 nan 8.250 nan 0.000 0.443 65 D N -0.677 119.682 120.400 -0.069 0.000 2.427 65 D HA 0.030 4.671 4.640 0.001 0.000 0.224 65 D C 0.733 177.011 176.300 -0.036 0.000 1.157 65 D CA 0.143 54.099 54.000 -0.073 0.000 0.828 65 D CB 0.783 41.550 40.800 -0.056 0.000 0.974 65 D HN 0.051 nan 8.370 nan 0.000 0.498 66 K N 0.107 120.512 120.400 0.009 0.000 2.436 66 K HA 0.431 4.751 4.320 0.001 0.000 0.198 66 K C -0.086 176.529 176.600 0.025 0.000 1.174 66 K CA 0.152 56.472 56.287 0.055 0.000 0.951 66 K CB 0.787 33.387 32.500 0.166 0.000 1.040 66 K HN 0.006 nan 8.250 nan 0.000 0.536 67 A N 0.369 123.197 122.820 0.014 0.000 2.384 67 A HA 0.798 5.118 4.320 0.001 0.000 0.312 67 A C -1.395 176.171 177.584 -0.031 0.000 1.113 67 A CA -0.554 51.465 52.037 -0.030 0.000 0.779 67 A CB 1.307 20.295 19.000 -0.019 0.000 1.307 67 A HN 0.035 nan 8.150 nan 0.000 0.436 68 K N 0.869 121.255 120.400 -0.024 0.000 2.615 68 K HA 0.582 4.903 4.320 0.001 0.000 0.249 68 K C -1.981 174.639 176.600 0.033 0.000 0.977 68 K CA -0.070 56.238 56.287 0.036 0.000 0.833 68 K CB 1.062 33.544 32.500 -0.031 0.000 1.208 68 K HN 0.584 nan 8.250 nan 0.000 0.443 69 L N 4.229 125.541 121.223 0.147 0.000 2.265 69 L HA 0.569 4.910 4.340 0.001 0.000 0.289 69 L C 0.025 176.953 176.870 0.097 0.000 1.033 69 L CA -0.693 54.169 54.840 0.037 0.000 0.814 69 L CB 1.537 43.562 42.059 -0.057 0.000 1.203 69 L HN 0.786 nan 8.230 nan 0.000 0.423 70 T N 0.132 114.762 114.554 0.127 0.000 2.926 70 T HA 0.931 5.282 4.350 0.001 0.000 0.289 70 T C -0.554 174.308 174.700 0.270 0.000 1.054 70 T CA -0.893 61.297 62.100 0.151 0.000 1.015 70 T CB 2.553 71.474 68.868 0.089 0.000 1.167 70 T HN 0.678 nan 8.240 nan 0.000 0.526 71 A N 0.637 123.615 122.820 0.264 0.000 2.547 71 A HA 0.671 4.991 4.320 0.001 0.000 0.297 71 A C -1.318 176.459 177.584 0.322 0.000 1.056 71 A CA -0.781 51.477 52.037 0.370 0.000 0.688 71 A CB 1.756 20.950 19.000 0.323 0.000 1.282 71 A HN 0.919 nan 8.150 nan 0.000 0.400 72 V N 2.852 122.989 119.914 0.372 0.000 2.326 72 V HA 0.314 4.435 4.120 0.001 0.000 0.281 72 V C 1.531 177.748 176.094 0.204 0.000 1.015 72 V CA 0.459 62.904 62.300 0.242 0.000 0.823 72 V CB 0.819 32.775 31.823 0.222 0.000 1.009 72 V HN 1.251 nan 8.190 nan 0.000 0.436 73 T N 1.114 115.801 114.554 0.221 0.000 2.821 73 T HA -0.155 4.196 4.350 0.001 0.000 0.267 73 T C 1.977 176.727 174.700 0.084 0.000 1.046 73 T CA 1.774 64.015 62.100 0.236 0.000 1.139 73 T CB -0.143 68.845 68.868 0.199 0.000 0.871 73 T HN 0.721 nan 8.240 nan 0.000 0.454 74 S N 1.480 117.212 115.700 0.053 0.000 2.442 74 S HA -0.089 4.382 4.470 0.001 0.000 0.236 74 S C 2.054 176.636 174.600 -0.030 0.000 1.007 74 S CA 1.389 59.597 58.200 0.013 0.000 0.965 74 S CB -1.056 62.156 63.200 0.019 0.000 0.773 74 S HN 0.840 nan 8.310 nan 0.000 0.504 75 T N -2.945 111.576 114.554 -0.056 0.000 3.084 75 T HA 0.373 4.723 4.350 0.001 0.000 0.270 75 T C 0.453 174.997 174.700 -0.260 0.000 1.008 75 T CA 0.319 62.355 62.100 -0.106 0.000 0.900 75 T CB -0.373 68.470 68.868 -0.042 0.000 1.084 75 T HN 0.201 nan 8.240 nan 0.000 0.538 76 S N 0.751 116.209 115.700 -0.403 0.000 3.581 76 S HA -0.138 4.333 4.470 0.001 0.000 0.354 76 S C 0.070 173.908 174.600 -1.269 0.000 1.059 76 S CA 0.630 58.234 58.200 -0.993 0.000 1.060 76 S CB -1.791 61.010 63.200 -0.666 0.000 0.908 76 S HN 0.770 nan 8.310 nan 0.000 0.475 77 S N 0.753 115.972 115.700 -0.801 0.000 2.502 77 S HA 0.769 5.240 4.470 0.001 0.000 0.304 77 S C 0.115 174.587 174.600 -0.212 0.000 1.097 77 S CA -0.136 57.751 58.200 -0.522 0.000 1.045 77 S CB 1.933 64.899 63.200 -0.390 0.000 1.019 77 S HN 0.699 nan 8.310 nan 0.000 0.481 78 A N 2.596 125.370 122.820 -0.077 0.000 2.303 78 A HA 0.810 5.130 4.320 0.001 0.000 0.317 78 A C -1.457 176.089 177.584 -0.064 0.000 1.149 78 A CA -0.389 51.780 52.037 0.220 0.000 0.822 78 A CB 0.343 19.599 19.000 0.427 0.000 1.131 78 A HN 0.763 nan 8.150 nan 0.000 0.493 79 Y N 0.131 120.593 120.300 0.271 0.000 2.462 79 Y HA 0.630 5.181 4.550 0.001 0.000 0.346 79 Y C -0.009 175.796 175.900 -0.158 0.000 0.976 79 Y CA -0.498 57.653 58.100 0.084 0.000 1.044 79 Y CB 2.395 40.870 38.460 0.025 0.000 1.230 79 Y HN 0.715 nan 8.280 nan 0.000 0.455 80 M N 3.074 122.493 119.600 -0.303 0.000 2.326 80 M HA 0.431 4.911 4.480 0.001 0.000 0.306 80 M C -1.487 174.605 176.300 -0.347 0.000 1.054 80 M CA -0.355 54.585 55.300 -0.601 0.000 0.922 80 M CB 1.886 33.647 32.600 -1.398 0.000 1.632 80 M HN 0.853 nan 8.290 nan 0.000 0.436 81 E N 4.674 124.726 120.200 -0.247 0.000 2.277 81 E HA 0.742 5.092 4.350 0.001 0.000 0.266 81 E C -1.956 174.544 176.600 -0.166 0.000 0.901 81 E CA -0.699 55.599 56.400 -0.170 0.000 0.782 81 E CB 1.880 31.519 29.700 -0.102 0.000 1.228 81 E HN 0.811 nan 8.360 nan 0.000 0.424 82 L N 3.434 124.664 121.223 0.012 0.000 2.752 82 L HA 0.218 4.559 4.340 0.001 0.000 0.257 82 L C -0.261 176.628 176.870 0.032 0.000 0.968 82 L CA -0.581 54.276 54.840 0.029 0.000 0.953 82 L CB 1.739 43.815 42.059 0.027 0.000 1.286 82 L HN 0.724 nan 8.230 nan 0.000 0.443 83 T N -2.680 111.899 114.554 0.043 0.000 2.884 83 T HA 0.220 4.571 4.350 0.001 0.000 0.277 83 T C 0.996 175.726 174.700 0.049 0.000 0.976 83 T CA -0.487 61.634 62.100 0.035 0.000 0.956 83 T CB 1.387 70.273 68.868 0.029 0.000 1.113 83 T HN 0.461 nan 8.240 nan 0.000 0.554 84 N N 0.511 119.233 118.700 0.036 0.000 2.137 84 N HA -0.150 4.591 4.740 0.001 0.000 0.190 84 N C 1.423 176.971 175.510 0.063 0.000 1.017 84 N CA 1.543 54.617 53.050 0.039 0.000 0.859 84 N CB -0.310 38.188 38.487 0.019 0.000 1.002 84 N HN 0.737 nan 8.380 nan 0.000 0.428 85 E N -0.341 119.899 120.200 0.067 0.000 2.511 85 E HA -0.054 4.297 4.350 0.001 0.000 0.196 85 E C 0.333 177.015 176.600 0.136 0.000 1.066 85 E CA 0.158 56.609 56.400 0.086 0.000 0.871 85 E CB 0.165 29.906 29.700 0.068 0.000 0.863 85 E HN 0.355 nan 8.360 nan 0.000 0.520 86 D N 0.275 120.765 120.400 0.150 0.000 2.346 86 D HA 0.011 4.652 4.640 0.001 0.000 0.206 86 D C 0.149 176.599 176.300 0.251 0.000 1.001 86 D CA 0.279 54.415 54.000 0.227 0.000 0.871 86 D CB 0.292 41.202 40.800 0.183 0.000 0.943 86 D HN -0.108 nan 8.370 nan 0.000 0.518 87 S N 1.017 116.821 115.700 0.173 0.000 2.589 87 S HA 0.366 4.836 4.470 0.001 0.000 0.306 87 S C 0.335 175.020 174.600 0.142 0.000 1.221 87 S CA -0.090 58.209 58.200 0.165 0.000 1.159 87 S CB 0.374 63.648 63.200 0.124 0.000 0.990 87 S HN 0.355 nan 8.310 nan 0.000 0.514 88 A N 3.642 126.555 122.820 0.154 0.000 2.552 88 A HA 0.703 5.023 4.320 0.001 0.000 0.308 88 A C -1.390 176.193 177.584 -0.003 0.000 1.114 88 A CA -0.691 51.354 52.037 0.012 0.000 0.610 88 A CB 0.661 19.566 19.000 -0.159 0.000 1.402 88 A HN 0.486 nan 8.150 nan 0.000 0.563 89 V N 0.168 120.001 119.914 -0.135 0.000 2.581 89 V HA 0.641 4.761 4.120 0.001 0.000 0.303 89 V C -1.469 174.452 176.094 -0.289 0.000 1.041 89 V CA -0.291 61.940 62.300 -0.116 0.000 0.907 89 V CB 1.326 33.087 31.823 -0.102 0.000 0.994 89 V HN 0.680 nan 8.190 nan 0.000 0.442 90 Y N 3.339 123.561 120.300 -0.130 0.000 2.376 90 Y HA 0.708 5.259 4.550 0.001 0.000 0.340 90 Y C -0.468 175.395 175.900 -0.060 0.000 0.965 90 Y CA -0.753 57.373 58.100 0.045 0.000 1.078 90 Y CB 1.765 40.297 38.460 0.121 0.000 1.193 90 Y HN 0.483 nan 8.280 nan 0.000 0.452 91 F N 1.854 122.028 119.950 0.374 0.000 2.538 91 F HA 0.691 5.219 4.527 0.001 0.000 0.325 91 F C -0.033 175.809 175.800 0.069 0.000 1.066 91 F CA -1.074 57.094 58.000 0.280 0.000 0.946 91 F CB 1.463 40.715 39.000 0.420 0.000 1.199 91 F HN 0.564 nan 8.300 nan 0.000 0.473 92 c N -0.093 118.496 118.600 -0.018 0.000 2.529 92 c HA 0.962 5.532 4.570 0.001 0.000 0.329 92 c C -0.242 173.624 174.090 -0.373 0.000 1.194 92 c CA -0.476 55.522 56.329 -0.551 0.000 1.779 92 c CB 1.109 43.037 42.510 -0.970 0.000 2.322 92 c HN 0.959 nan 8.230 nan 0.000 0.500 93 T N 0.149 114.414 114.554 -0.481 0.000 2.731 93 T HA 0.687 5.037 4.350 0.001 0.000 0.300 93 T C -1.495 173.028 174.700 -0.295 0.000 1.283 93 T CA -0.596 61.182 62.100 -0.536 0.000 1.005 93 T CB 1.560 69.760 68.868 -1.114 0.000 1.420 93 T HN 1.132 nan 8.240 nan 0.000 0.503 94 R N 1.353 121.704 120.500 -0.248 0.000 2.854 94 R HA 0.705 5.046 4.340 0.001 0.000 0.271 94 R C -1.147 175.141 176.300 -0.020 0.000 0.996 94 R CA -0.757 55.303 56.100 -0.066 0.000 0.961 94 R CB 1.856 32.042 30.300 -0.190 0.000 1.182 94 R HN 0.673 nan 8.270 nan 0.000 0.479 95 E N 1.339 121.634 120.200 0.159 0.000 2.283 95 E HA 0.426 4.777 4.350 0.001 0.000 0.258 95 E C -1.391 175.259 176.600 0.084 0.000 0.893 95 E CA -0.725 55.717 56.400 0.069 0.000 0.798 95 E CB 1.766 31.488 29.700 0.036 0.000 1.242 95 E HN 0.877 nan 8.360 nan 0.000 0.414 96 G N 3.414 112.181 108.800 -0.054 0.000 2.818 96 G HA2 0.557 4.517 3.960 0.001 0.000 0.286 96 G HA3 0.557 4.517 3.960 0.001 0.000 0.286 96 G C -0.809 173.897 174.900 -0.323 0.000 1.364 96 G CA -0.766 43.996 45.100 -0.563 0.000 0.938 96 G HN 0.494 nan 8.290 nan 0.000 0.490 97 I N 2.149 122.496 120.570 -0.371 0.000 2.353 97 I HA 0.280 4.451 4.170 0.001 0.000 0.293 97 I C -1.706 174.336 176.117 -0.125 0.000 0.992 97 I CA -1.669 59.516 61.300 -0.190 0.000 1.268 97 I CB 1.909 39.812 38.000 -0.162 0.000 1.387 97 I HN 0.222 nan 8.210 nan 0.000 0.478 98 P HA 0.032 nan 4.420 nan 0.000 0.276 98 P C -0.693 176.567 177.300 -0.066 0.000 1.235 98 P CA -0.421 62.640 63.100 -0.063 0.000 0.772 98 P CB 0.733 32.409 31.700 -0.040 0.000 0.871 99 Q N 3.289 123.047 119.800 -0.070 0.000 2.308 99 Q HA -0.015 4.326 4.340 0.001 0.000 0.313 99 Q C 0.244 176.210 176.000 -0.057 0.000 1.075 99 Q CA 0.255 56.017 55.803 -0.068 0.000 0.995 99 Q CB 0.013 28.713 28.738 -0.063 0.000 1.107 99 Q HN 0.439 nan 8.270 nan 0.000 0.380 100 L N 2.887 124.007 121.223 -0.171 0.000 3.294 100 L HA -0.253 4.087 4.340 0.001 0.000 0.437 100 L C 1.019 177.895 176.870 0.010 0.000 0.749 100 L CA 1.233 56.000 54.840 -0.122 0.000 2.510 100 L CB -2.338 39.732 42.059 0.018 0.000 1.159 100 L HN 0.877 nan 8.230 nan 0.000 0.602 101 D N -0.163 120.198 120.400 -0.066 0.000 2.178 101 D HA -0.125 4.516 4.640 0.001 0.000 0.201 101 D C 0.663 176.755 176.300 -0.348 0.000 0.980 101 D CA 1.532 55.427 54.000 -0.175 0.000 0.842 101 D CB -0.135 40.560 40.800 -0.175 0.000 0.948 101 D HN 0.464 nan 8.370 nan 0.000 0.472 102 Y N -1.849 118.440 120.300 -0.018 0.000 2.499 102 Y HA 0.470 5.021 4.550 0.001 0.000 0.347 102 Y C -0.668 175.212 175.900 -0.034 0.000 0.987 102 Y CA -1.221 56.908 58.100 0.048 0.000 1.044 102 Y CB 1.600 40.035 38.460 -0.043 0.000 1.245 102 Y HN -0.216 nan 8.280 nan 0.000 0.461 103 W N 0.176 121.556 121.300 0.133 0.000 2.975 103 W HA 0.707 5.367 4.660 0.001 0.000 0.342 103 W C 0.102 176.698 176.519 0.129 0.000 1.168 103 W CA -1.225 56.178 57.345 0.098 0.000 1.141 103 W CB 1.503 30.995 29.460 0.055 0.000 1.445 103 W HN 0.679 nan 8.180 nan 0.000 0.560 104 G N 0.864 109.894 108.800 0.384 0.000 2.477 104 G HA2 0.304 4.265 3.960 0.001 0.000 0.304 104 G HA3 0.304 4.265 3.960 0.001 0.000 0.304 104 G C 0.513 175.628 174.900 0.357 0.000 1.175 104 G CA -0.440 44.817 45.100 0.262 0.000 0.907 104 G HN 0.493 nan 8.290 nan 0.000 0.509 105 Q N 0.218 120.140 119.800 0.203 0.000 2.488 105 Q HA 0.189 4.530 4.340 0.001 0.000 0.211 105 Q C 0.870 176.907 176.000 0.062 0.000 0.967 105 Q CA 0.963 56.869 55.803 0.173 0.000 0.926 105 Q CB -0.503 28.290 28.738 0.092 0.000 0.992 105 Q HN 1.796 nan 8.270 nan 0.000 0.506 106 G N 0.033 108.791 108.800 -0.070 0.000 2.712 106 G HA2 -0.152 3.808 3.960 0.001 0.000 0.686 106 G HA3 -0.152 3.808 3.960 0.001 0.000 0.686 106 G C -0.943 173.829 174.900 -0.212 0.000 1.321 106 G CA -0.247 44.553 45.100 -0.499 0.000 0.813 106 G HN 0.236 nan 8.290 nan 0.000 0.599 107 T N 0.831 115.295 114.554 -0.150 0.000 2.847 107 T HA 0.596 4.946 4.350 0.001 0.000 0.291 107 T C 0.268 174.994 174.700 0.043 0.000 0.998 107 T CA 0.286 62.381 62.100 -0.008 0.000 0.967 107 T CB 1.572 70.479 68.868 0.064 0.000 0.954 107 T HN 1.126 nan 8.240 nan 0.000 0.441 108 S N 2.863 118.579 115.700 0.026 0.000 2.505 108 S HA 0.500 4.971 4.470 0.001 0.000 0.276 108 S C -0.189 174.475 174.600 0.106 0.000 1.274 108 S CA -0.470 57.769 58.200 0.065 0.000 1.053 108 S CB 0.081 63.300 63.200 0.032 0.000 0.919 108 S HN 0.491 nan 8.310 nan 0.000 0.490 109 V N 5.337 125.357 119.914 0.177 0.000 2.487 109 V HA 0.513 4.633 4.120 0.001 0.000 0.298 109 V C -0.271 175.928 176.094 0.175 0.000 1.028 109 V CA -0.639 61.760 62.300 0.166 0.000 0.860 109 V CB 2.129 34.062 31.823 0.183 0.000 0.991 109 V HN 0.937 nan 8.190 nan 0.000 0.427 110 T N 3.911 118.563 114.554 0.163 0.000 2.847 110 T HA 0.429 4.780 4.350 0.001 0.000 0.291 110 T C -0.404 174.422 174.700 0.209 0.000 0.998 110 T CA -0.417 61.803 62.100 0.199 0.000 0.967 110 T CB 1.492 70.508 68.868 0.246 0.000 0.954 110 T HN 0.300 nan 8.240 nan 0.000 0.441 111 V N 3.431 123.441 119.914 0.159 0.000 2.432 111 V HA 0.700 4.820 4.120 0.001 0.000 0.271 111 V C 0.394 176.535 176.094 0.079 0.000 1.046 111 V CA -0.027 62.340 62.300 0.111 0.000 0.945 111 V CB 0.981 32.852 31.823 0.080 0.000 0.992 111 V HN 0.957 nan 8.190 nan 0.000 0.471 112 S N 2.881 118.604 115.700 0.038 0.000 2.587 112 S HA 0.411 4.882 4.470 0.001 0.000 0.269 112 S C 0.393 174.895 174.600 -0.163 0.000 1.154 112 S CA 0.087 58.221 58.200 -0.110 0.000 0.824 112 S CB 2.086 65.128 63.200 -0.265 0.000 1.118 112 S HN 0.921 nan 8.310 nan 0.000 0.462 113 S N 1.116 116.685 115.700 -0.218 0.000 2.568 113 S HA 0.592 5.062 4.470 0.001 0.000 0.232 113 S C 0.460 174.920 174.600 -0.233 0.000 0.975 113 S CA 0.106 58.204 58.200 -0.170 0.000 0.949 113 S CB 0.095 63.227 63.200 -0.113 0.000 0.829 113 S HN 1.088 nan 8.310 nan 0.000 0.479 114 A N 1.824 124.372 122.820 -0.454 0.000 2.306 114 A HA 0.652 4.973 4.320 0.001 0.000 0.314 114 A C 0.116 177.514 177.584 -0.310 0.000 1.164 114 A CA -0.767 50.994 52.037 -0.461 0.000 0.822 114 A CB 0.738 19.326 19.000 -0.686 0.000 1.130 114 A HN 0.460 nan 8.150 nan 0.000 0.496 115 K N 0.531 120.894 120.400 -0.063 0.000 2.109 115 K HA 0.429 4.749 4.320 0.001 0.000 0.243 115 K C -0.194 176.555 176.600 0.249 0.000 1.006 115 K CA -0.570 55.781 56.287 0.106 0.000 0.917 115 K CB 0.539 33.081 32.500 0.071 0.000 1.081 115 K HN 0.653 nan 8.250 nan 0.000 0.468 116 T N 2.148 116.881 114.554 0.298 0.000 2.819 116 T HA -0.040 4.310 4.350 0.001 0.000 0.282 116 T C -0.230 174.619 174.700 0.249 0.000 1.013 116 T CA 0.693 62.985 62.100 0.319 0.000 1.159 116 T CB -0.130 68.866 68.868 0.213 0.000 1.007 116 T HN 0.412 nan 8.240 nan 0.000 0.514 117 T N 2.983 117.703 114.554 0.277 0.000 2.937 117 T HA 0.581 4.931 4.350 0.001 0.000 0.297 117 T C 0.101 174.817 174.700 0.027 0.000 0.991 117 T CA -0.664 61.525 62.100 0.149 0.000 0.990 117 T CB 1.387 70.344 68.868 0.149 0.000 0.991 117 T HN 0.768 nan 8.240 nan 0.000 0.440 118 A N 5.620 128.431 122.820 -0.014 0.000 2.477 118 A HA 0.587 4.908 4.320 0.001 0.000 0.246 118 A C -2.117 175.389 177.584 -0.129 0.000 1.078 118 A CA -1.060 50.907 52.037 -0.117 0.000 0.770 118 A CB -0.234 18.743 19.000 -0.038 0.000 1.011 118 A HN 0.513 nan 8.150 nan 0.000 0.494 119 P HA 0.239 nan 4.420 nan 0.000 0.277 119 P C -0.522 176.690 177.300 -0.147 0.000 1.240 119 P CA -0.249 62.773 63.100 -0.130 0.000 0.798 119 P CB 1.116 32.635 31.700 -0.302 0.000 0.979 120 S N 0.639 116.249 115.700 -0.149 0.000 2.508 120 S HA 0.379 4.850 4.470 0.001 0.000 0.284 120 S C -0.050 174.233 174.600 -0.529 0.000 1.192 120 S CA -0.568 57.431 58.200 -0.334 0.000 1.070 120 S CB 0.687 63.701 63.200 -0.309 0.000 1.004 120 S HN 0.211 nan 8.310 nan 0.000 0.493 121 V N 4.527 124.092 119.914 -0.582 0.000 2.378 121 V HA 0.438 4.559 4.120 0.001 0.000 0.288 121 V C -1.420 174.381 176.094 -0.488 0.000 1.016 121 V CA -0.638 61.392 62.300 -0.450 0.000 0.840 121 V CB 0.492 32.169 31.823 -0.244 0.000 0.994 121 V HN 0.796 nan 8.190 nan 0.000 0.431 122 Y N 6.088 126.396 120.300 0.013 0.000 2.429 122 Y HA 0.651 5.201 4.550 0.001 0.000 0.342 122 Y C -2.278 173.645 175.900 0.039 0.000 1.004 122 Y CA -3.230 54.887 58.100 0.027 0.000 1.075 122 Y CB 1.867 40.347 38.460 0.034 0.000 1.214 122 Y HN 0.399 nan 8.280 nan 0.000 0.455 123 P HA 0.355 nan 4.420 nan 0.000 0.286 123 P C -1.111 176.285 177.300 0.160 0.000 1.261 123 P CA -0.406 62.794 63.100 0.166 0.000 0.821 123 P CB 1.722 33.514 31.700 0.154 0.000 1.013 124 L N 1.858 123.168 121.223 0.146 0.000 2.353 124 L HA 0.593 4.934 4.340 0.001 0.000 0.270 124 L C 0.387 177.287 176.870 0.049 0.000 1.003 124 L CA -0.667 54.234 54.840 0.101 0.000 0.862 124 L CB 1.307 43.430 42.059 0.105 0.000 1.221 124 L HN 0.380 nan 8.230 nan 0.000 0.430 125 A N 4.217 127.071 122.820 0.056 0.000 2.306 125 A HA 0.909 5.229 4.320 0.001 0.000 0.330 125 A C -2.253 175.354 177.584 0.037 0.000 1.146 125 A CA -1.285 50.775 52.037 0.037 0.000 0.827 125 A CB 0.286 19.377 19.000 0.152 0.000 1.178 125 A HN 0.461 nan 8.150 nan 0.000 0.490 126 P HA 0.277 nan 4.420 nan 0.000 0.272 126 P C 0.856 178.194 177.300 0.064 0.000 1.248 126 P CA -0.283 62.841 63.100 0.039 0.000 0.799 126 P CB 0.136 31.870 31.700 0.056 0.000 0.997 127 V N -1.722 118.221 119.914 0.049 0.000 4.769 127 V HA 0.189 4.309 4.120 0.001 0.000 0.212 127 V C 0.431 176.557 176.094 0.054 0.000 1.136 127 V CA 0.304 62.631 62.300 0.044 0.000 0.980 127 V CB -0.907 30.934 31.823 0.030 0.000 1.137 127 V HN 0.587 nan 8.190 nan 0.000 0.341 136 S N -0.116 115.594 115.700 0.017 0.000 2.481 136 S HA 0.188 4.659 4.470 0.001 0.000 0.231 136 S C 1.056 175.668 174.600 0.020 0.000 0.996 136 S CA 1.100 59.311 58.200 0.019 0.000 0.942 136 S CB 0.085 63.293 63.200 0.013 0.000 0.768 136 S HN 0.606 nan 8.310 nan 0.000 0.520 137 S N 1.110 116.817 115.700 0.013 0.000 2.537 137 S HA 0.720 5.190 4.470 0.001 0.000 0.301 137 S C -0.566 174.035 174.600 0.001 0.000 1.092 137 S CA -0.559 57.643 58.200 0.003 0.000 1.048 137 S CB 1.874 65.069 63.200 -0.008 0.000 1.053 137 S HN 0.610 nan 8.310 nan 0.000 0.501 138 V N 0.080 119.985 119.914 -0.016 0.000 2.709 138 V HA 0.728 4.848 4.120 0.001 0.000 0.308 138 V C -0.358 175.664 176.094 -0.120 0.000 1.062 138 V CA -0.612 61.664 62.300 -0.040 0.000 0.901 138 V CB 1.471 33.297 31.823 0.005 0.000 1.003 138 V HN 0.699 nan 8.190 nan 0.000 0.425 139 T N 6.263 120.744 114.554 -0.120 0.000 2.799 139 T HA 0.709 5.059 4.350 0.001 0.000 0.286 139 T C -0.290 174.274 174.700 -0.226 0.000 0.973 139 T CA -0.224 61.782 62.100 -0.157 0.000 1.035 139 T CB 0.864 69.688 68.868 -0.074 0.000 0.932 139 T HN 0.625 nan 8.240 nan 0.000 0.469 140 L N 2.242 123.269 121.223 -0.326 0.000 2.342 140 L HA 0.831 5.172 4.340 0.001 0.000 0.271 140 L C 0.678 177.452 176.870 -0.159 0.000 1.008 140 L CA -0.972 53.664 54.840 -0.340 0.000 0.818 140 L CB 1.948 43.665 42.059 -0.571 0.000 1.296 140 L HN 0.730 nan 8.230 nan 0.000 0.427 141 G N 0.016 108.841 108.800 0.041 0.000 2.630 141 G HA2 0.592 4.553 3.960 0.001 0.000 0.296 141 G HA3 0.592 4.553 3.960 0.001 0.000 0.296 141 G C -1.912 173.218 174.900 0.384 0.000 1.285 141 G CA -0.403 44.842 45.100 0.242 0.000 0.958 141 G HN 0.617 nan 8.290 nan 0.000 0.479 142 c N 0.998 119.819 118.600 0.368 0.000 2.516 142 c HA 0.637 5.208 4.570 0.001 0.000 0.338 142 c C -0.906 173.269 174.090 0.141 0.000 1.132 142 c CA -0.759 55.683 56.329 0.188 0.000 1.310 142 c CB 0.128 42.605 42.510 -0.056 0.000 1.898 142 c HN 0.773 nan 8.230 nan 0.000 0.452 143 L N 6.834 128.139 121.223 0.137 0.000 2.272 143 L HA 0.743 5.084 4.340 0.001 0.000 0.289 143 L C -0.642 176.274 176.870 0.076 0.000 1.032 143 L CA 0.107 55.037 54.840 0.149 0.000 0.810 143 L CB 1.502 43.697 42.059 0.227 0.000 1.205 143 L HN 0.508 nan 8.230 nan 0.000 0.422 144 V N 5.948 125.905 119.914 0.071 0.000 2.293 144 V HA 0.445 4.566 4.120 0.001 0.000 0.275 144 V C -0.045 176.140 176.094 0.152 0.000 1.021 144 V CA -0.623 61.689 62.300 0.019 0.000 0.815 144 V CB 0.914 32.720 31.823 -0.027 0.000 1.025 144 V HN 0.717 nan 8.190 nan 0.000 0.448 145 K N 3.262 123.729 120.400 0.112 0.000 2.316 145 K HA 0.654 4.974 4.320 0.001 0.000 0.251 145 K C 0.396 177.111 176.600 0.192 0.000 0.934 145 K CA -0.017 56.385 56.287 0.191 0.000 0.802 145 K CB 1.827 34.459 32.500 0.219 0.000 1.171 145 K HN 0.934 nan 8.250 nan 0.000 0.426 146 G N 3.994 112.904 108.800 0.183 0.000 2.460 146 G HA2 -0.257 3.704 3.960 0.001 0.000 0.259 146 G HA3 -0.257 3.704 3.960 0.001 0.000 0.259 146 G C -0.982 174.031 174.900 0.187 0.000 0.959 146 G CA 0.854 46.028 45.100 0.123 0.000 1.330 146 G HN 0.693 nan 8.290 nan 0.000 0.451 147 Y N -0.639 119.723 120.300 0.103 0.000 2.728 147 Y HA 0.882 5.433 4.550 0.001 0.000 0.330 147 Y C -0.792 175.318 175.900 0.350 0.000 1.234 147 Y CA -2.759 55.374 58.100 0.055 0.000 1.070 147 Y CB 1.284 39.630 38.460 -0.190 0.000 1.300 147 Y HN 1.062 nan 8.280 nan 0.000 0.467 148 F N 1.998 122.133 119.950 0.308 0.000 2.654 148 F HA 0.560 5.088 4.527 0.001 0.000 0.315 148 F C -3.205 172.849 175.800 0.422 0.000 1.042 148 F CA -1.279 56.934 58.000 0.356 0.000 1.048 148 F CB 1.793 40.922 39.000 0.214 0.000 1.287 148 F HN 0.479 nan 8.300 nan 0.000 0.501 149 P HA 0.319 nan 4.420 nan 0.000 0.344 149 P C -0.932 176.219 177.300 -0.248 0.000 1.282 149 P CA -0.132 62.518 63.100 -0.749 0.000 0.769 149 P CB 1.135 32.245 31.700 -0.984 0.000 1.561 150 E N 0.020 119.910 120.200 -0.517 0.000 2.392 150 E HA 0.279 4.629 4.350 0.001 0.000 0.259 150 E C -1.740 174.719 176.600 -0.235 0.000 1.108 150 E CA -0.897 55.297 56.400 -0.344 0.000 0.916 150 E CB -0.347 29.106 29.700 -0.413 0.000 0.989 150 E HN 0.418 nan 8.360 nan 0.000 0.432 151 P HA 0.432 nan 4.420 nan 0.000 0.319 151 P C -1.023 176.197 177.300 -0.134 0.000 1.291 151 P CA -0.615 62.408 63.100 -0.128 0.000 0.817 151 P CB 1.124 32.756 31.700 -0.114 0.000 1.349 152 V N -4.214 115.631 119.914 -0.115 0.000 2.971 152 V HA 0.795 4.916 4.120 0.001 0.000 0.309 152 V C -0.639 175.379 176.094 -0.127 0.000 1.130 152 V CA -0.739 61.461 62.300 -0.168 0.000 0.964 152 V CB 1.178 32.819 31.823 -0.304 0.000 1.029 152 V HN 0.748 nan 8.190 nan 0.000 0.427 153 T N 2.180 116.656 114.554 -0.130 0.000 2.794 153 T HA 0.767 5.117 4.350 0.001 0.000 0.280 153 T C -0.671 173.948 174.700 -0.136 0.000 0.987 153 T CA -0.454 61.580 62.100 -0.110 0.000 0.993 153 T CB 1.520 70.331 68.868 -0.095 0.000 0.939 153 T HN 1.111 nan 8.240 nan 0.000 0.449 154 L N 3.636 124.776 121.223 -0.138 0.000 2.356 154 L HA 0.775 5.115 4.340 0.001 0.000 0.277 154 L C -0.431 176.307 176.870 -0.220 0.000 0.996 154 L CA -0.329 54.383 54.840 -0.214 0.000 0.822 154 L CB 1.886 43.810 42.059 -0.226 0.000 1.256 154 L HN 1.113 nan 8.230 nan 0.000 0.413 155 T N -0.639 113.742 114.554 -0.289 0.000 2.896 155 T HA 0.568 4.918 4.350 0.001 0.000 0.297 155 T C -1.363 173.158 174.700 -0.298 0.000 1.108 155 T CA -0.613 61.371 62.100 -0.193 0.000 1.004 155 T CB 1.157 69.976 68.868 -0.082 0.000 1.159 155 T HN 0.525 nan 8.240 nan 0.000 0.499 156 W N 1.000 122.287 121.300 -0.021 0.000 2.529 156 W HA 0.560 5.220 4.660 0.001 0.000 0.321 156 W C 0.180 176.695 176.519 -0.007 0.000 1.047 156 W CA -0.423 56.913 57.345 -0.014 0.000 1.216 156 W CB 0.796 30.243 29.460 -0.022 0.000 1.357 156 W HN 0.785 nan 8.180 nan 0.000 0.489 157 N N 1.871 120.707 118.700 0.225 0.000 2.714 157 N HA -0.249 4.491 4.740 0.001 0.000 0.252 157 N C 0.295 175.855 175.510 0.084 0.000 1.014 157 N CA 1.619 54.753 53.050 0.139 0.000 0.735 157 N CB -1.638 36.934 38.487 0.141 0.000 0.924 157 N HN 0.575 nan 8.380 nan 0.000 0.540 158 S N -3.343 112.387 115.700 0.049 0.000 3.358 158 S HA -0.204 4.267 4.470 0.001 0.000 0.309 158 S C 1.449 176.065 174.600 0.026 0.000 1.247 158 S CA 1.953 60.166 58.200 0.021 0.000 0.961 158 S CB -1.487 61.724 63.200 0.018 0.000 1.074 158 S HN 1.613 nan 8.310 nan 0.000 0.625 159 G N -0.765 108.065 108.800 0.051 0.000 2.259 159 G HA2 -0.320 3.641 3.960 0.001 0.000 0.217 159 G HA3 -0.320 3.641 3.960 0.001 0.000 0.217 159 G C 0.914 175.847 174.900 0.054 0.000 1.001 159 G CA 0.599 45.728 45.100 0.049 0.000 0.627 159 G HN 0.842 nan 8.290 nan 0.000 0.501 160 S N -0.366 115.367 115.700 0.054 0.000 2.372 160 S HA -0.077 4.394 4.470 0.001 0.000 0.227 160 S C 0.993 175.621 174.600 0.046 0.000 1.044 160 S CA 1.508 59.735 58.200 0.045 0.000 1.050 160 S CB -0.094 63.135 63.200 0.049 0.000 0.901 160 S HN 0.668 nan 8.310 nan 0.000 0.447 161 L N 1.740 123.006 121.223 0.072 0.000 2.260 161 L HA 0.357 4.698 4.340 0.001 0.000 0.289 161 L C 0.771 177.680 176.870 0.064 0.000 1.057 161 L CA 0.079 54.950 54.840 0.052 0.000 0.811 161 L CB 1.002 43.096 42.059 0.057 0.000 1.184 161 L HN 0.184 nan 8.230 nan 0.000 0.429 162 S N 0.138 115.848 115.700 0.016 0.000 2.769 162 S HA 0.164 4.634 4.470 0.001 0.000 0.258 162 S C 0.438 175.011 174.600 -0.044 0.000 1.080 162 S CA 0.248 58.456 58.200 0.013 0.000 0.943 162 S CB -0.130 63.077 63.200 0.011 0.000 0.893 162 S HN 0.569 nan 8.310 nan 0.000 0.490 163 S N 1.262 116.926 115.700 -0.060 0.000 2.548 163 S HA 0.602 5.073 4.470 0.001 0.000 0.277 163 S C 1.102 175.625 174.600 -0.129 0.000 1.315 163 S CA 0.119 58.266 58.200 -0.088 0.000 1.050 163 S CB 0.502 63.665 63.200 -0.062 0.000 0.918 163 S HN 1.737 nan 8.310 nan 0.000 0.497 164 G N 0.851 109.550 108.800 -0.168 0.000 2.149 164 G HA2 -0.175 3.785 3.960 0.001 0.000 0.235 164 G HA3 -0.175 3.785 3.960 0.001 0.000 0.235 164 G C -0.190 174.551 174.900 -0.264 0.000 1.018 164 G CA -0.059 44.926 45.100 -0.191 0.000 0.728 164 G HN 1.026 nan 8.290 nan 0.000 0.508 165 V N 1.348 121.070 119.914 -0.320 0.000 2.581 165 V HA 0.667 4.788 4.120 0.001 0.000 0.303 165 V C -0.105 175.719 176.094 -0.451 0.000 1.041 165 V CA -0.933 61.207 62.300 -0.267 0.000 0.907 165 V CB 1.880 33.656 31.823 -0.078 0.000 0.994 165 V HN 0.365 nan 8.190 nan 0.000 0.442 166 H N 1.892 120.912 119.070 -0.084 0.000 2.991 166 H HA 0.319 4.875 4.556 0.001 0.000 0.304 166 H C -0.670 174.468 175.328 -0.317 0.000 1.040 166 H CA -0.369 55.508 56.048 -0.284 0.000 1.410 166 H CB 1.755 31.261 29.762 -0.428 0.000 1.529 166 H HN 0.528 nan 8.280 nan 0.000 0.509 167 T N 5.014 119.488 114.554 -0.133 0.000 2.738 167 T HA 0.243 4.593 4.350 0.001 0.000 0.298 167 T C 0.441 175.079 174.700 -0.104 0.000 0.962 167 T CA -0.402 61.687 62.100 -0.018 0.000 0.972 167 T CB -0.184 68.707 68.868 0.038 0.000 0.928 167 T HN 0.174 nan 8.240 nan 0.000 0.474 168 F N 3.980 124.009 119.950 0.132 0.000 2.418 168 F HA 0.360 4.887 4.527 0.001 0.000 0.341 168 F C -1.615 174.246 175.800 0.102 0.000 1.120 168 F CA -2.469 55.597 58.000 0.110 0.000 1.232 168 F CB -0.042 39.018 39.000 0.099 0.000 1.175 168 F HN 0.332 nan 8.300 nan 0.000 0.569 169 P HA 0.134 nan 4.420 nan 0.000 0.268 169 P C -0.881 176.551 177.300 0.220 0.000 1.205 169 P CA -0.276 62.941 63.100 0.194 0.000 0.771 169 P CB 0.461 32.259 31.700 0.163 0.000 0.858 170 A N 2.932 125.879 122.820 0.213 0.000 2.407 170 A HA 0.386 4.707 4.320 0.001 0.000 0.248 170 A C -0.213 177.527 177.584 0.260 0.000 1.082 170 A CA -0.069 52.126 52.037 0.263 0.000 0.785 170 A CB 0.060 19.238 19.000 0.296 0.000 1.020 170 A HN 0.385 nan 8.150 nan 0.000 0.489 171 V N 3.166 123.210 119.914 0.218 0.000 2.540 171 V HA 0.329 4.449 4.120 0.001 0.000 0.302 171 V C -0.387 175.712 176.094 0.009 0.000 1.035 171 V CA -0.607 61.767 62.300 0.123 0.000 0.873 171 V CB 1.416 33.281 31.823 0.071 0.000 0.992 171 V HN 0.830 nan 8.190 nan 0.000 0.428 172 L N 4.767 125.913 121.223 -0.128 0.000 2.290 172 L HA 0.583 4.923 4.340 0.001 0.000 0.284 172 L C -0.231 176.514 176.870 -0.209 0.000 1.078 172 L CA 0.680 55.279 54.840 -0.402 0.000 0.815 172 L CB 0.917 42.665 42.059 -0.518 0.000 1.162 172 L HN 0.887 nan 8.230 nan 0.000 0.435 173 Q N 3.459 123.140 119.800 -0.199 0.000 2.268 173 Q HA 0.376 4.717 4.340 0.001 0.000 0.266 173 Q C -0.456 175.473 176.000 -0.117 0.000 1.006 173 Q CA -0.324 55.409 55.803 -0.118 0.000 0.824 173 Q CB 1.525 30.222 28.738 -0.069 0.000 1.306 173 Q HN 0.711 nan 8.270 nan 0.000 0.424 174 S N 4.231 119.870 115.700 -0.101 0.000 3.706 174 S HA -0.182 4.288 4.470 0.001 0.000 0.363 174 S C -0.147 174.375 174.600 -0.130 0.000 0.999 174 S CA 1.155 59.298 58.200 -0.094 0.000 1.143 174 S CB -1.236 61.924 63.200 -0.068 0.000 0.902 174 S HN 1.035 nan 8.310 nan 0.000 0.476 175 D N -2.241 118.056 120.400 -0.171 0.000 2.705 175 D HA -0.207 4.433 4.640 0.001 0.000 0.187 175 D C 0.094 176.232 176.300 -0.270 0.000 1.015 175 D CA 1.737 55.593 54.000 -0.240 0.000 1.030 175 D CB -0.805 39.847 40.800 -0.246 0.000 1.100 175 D HN 0.562 nan 8.370 nan 0.000 0.439 176 L N 0.276 121.374 121.223 -0.209 0.000 2.334 176 L HA 0.461 4.802 4.340 0.001 0.000 0.273 176 L C 0.121 176.836 176.870 -0.259 0.000 1.013 176 L CA -0.933 53.819 54.840 -0.148 0.000 0.816 176 L CB 1.138 43.159 42.059 -0.063 0.000 1.278 176 L HN -0.185 nan 8.230 nan 0.000 0.431 177 Y N 0.255 120.381 120.300 -0.290 0.000 2.307 177 Y HA 0.418 4.969 4.550 0.001 0.000 0.324 177 Y C 0.392 176.077 175.900 -0.358 0.000 1.238 177 Y CA -0.116 57.695 58.100 -0.481 0.000 1.280 177 Y CB 1.747 39.563 38.460 -1.072 0.000 1.248 177 Y HN 0.417 nan 8.280 nan 0.000 0.508 178 T N 3.980 118.577 114.554 0.072 0.000 2.933 178 T HA 0.603 4.954 4.350 0.001 0.000 0.305 178 T C -1.605 173.253 174.700 0.263 0.000 1.092 178 T CA -0.736 61.480 62.100 0.193 0.000 1.008 178 T CB 1.480 70.419 68.868 0.118 0.000 1.102 178 T HN 0.565 nan 8.240 nan 0.000 0.469 179 L N 2.239 123.642 121.223 0.300 0.000 2.482 179 L HA 0.791 5.131 4.340 0.001 0.000 0.263 179 L C -0.833 176.163 176.870 0.210 0.000 0.957 179 L CA -0.395 54.605 54.840 0.265 0.000 0.836 179 L CB 1.929 44.170 42.059 0.303 0.000 1.324 179 L HN 0.856 nan 8.230 nan 0.000 0.406 180 S N 2.074 117.914 115.700 0.234 0.000 2.638 180 S HA 0.876 5.347 4.470 0.001 0.000 0.302 180 S C -0.681 174.172 174.600 0.422 0.000 1.096 180 S CA -0.718 57.629 58.200 0.246 0.000 0.953 180 S CB 1.869 65.145 63.200 0.127 0.000 1.107 180 S HN 0.709 nan 8.310 nan 0.000 0.503 181 S N 0.594 116.545 115.700 0.418 0.000 2.562 181 S HA 0.655 5.126 4.470 0.001 0.000 0.274 181 S C -0.816 174.118 174.600 0.556 0.000 1.160 181 S CA -0.431 58.064 58.200 0.492 0.000 0.933 181 S CB 1.111 64.525 63.200 0.356 0.000 1.100 181 S HN 1.373 nan 8.310 nan 0.000 0.468 182 S N 2.716 118.698 115.700 0.470 0.000 2.664 182 S HA 0.907 5.377 4.470 0.001 0.000 0.304 182 S C -0.757 173.834 174.600 -0.014 0.000 1.099 182 S CA -0.688 57.668 58.200 0.260 0.000 1.003 182 S CB 1.649 65.007 63.200 0.263 0.000 1.092 182 S HN 1.485 nan 8.310 nan 0.000 0.525 183 V N 1.289 121.000 119.914 -0.339 0.000 2.817 183 V HA 0.647 4.768 4.120 0.001 0.000 0.303 183 V C -1.340 174.510 176.094 -0.408 0.000 1.151 183 V CA -0.130 61.820 62.300 -0.583 0.000 0.929 183 V CB 2.013 33.002 31.823 -1.391 0.000 1.030 183 V HN 1.156 nan 8.190 nan 0.000 0.427 184 T N 6.461 120.855 114.554 -0.267 0.000 2.792 184 T HA 0.732 5.083 4.350 0.001 0.000 0.280 184 T C -0.285 174.318 174.700 -0.161 0.000 0.990 184 T CA -0.219 61.774 62.100 -0.178 0.000 0.960 184 T CB 1.373 70.193 68.868 -0.080 0.000 0.939 184 T HN 1.177 nan 8.240 nan 0.000 0.439 185 V N 0.160 119.991 119.914 -0.139 0.000 3.145 185 V HA 0.899 5.020 4.120 0.001 0.000 0.311 185 V C 0.141 176.218 176.094 -0.029 0.000 1.238 185 V CA -1.273 60.977 62.300 -0.083 0.000 1.066 185 V CB 1.409 33.186 31.823 -0.078 0.000 1.144 185 V HN 0.863 nan 8.190 nan 0.000 0.465 186 T N -0.890 113.665 114.554 0.002 0.000 2.749 186 T HA 0.290 4.640 4.350 0.001 0.000 0.295 186 T C 1.235 175.969 174.700 0.056 0.000 0.936 186 T CA 0.362 62.475 62.100 0.021 0.000 1.060 186 T CB 0.736 69.614 68.868 0.017 0.000 0.904 186 T HN 1.726 nan 8.240 nan 0.000 0.500 187 S N 2.719 118.456 115.700 0.062 0.000 2.484 187 S HA -0.205 4.266 4.470 0.001 0.000 0.250 187 S C 1.896 176.553 174.600 0.095 0.000 0.995 187 S CA 1.179 59.440 58.200 0.101 0.000 0.967 187 S CB -1.028 62.221 63.200 0.081 0.000 0.752 187 S HN 0.971 nan 8.310 nan 0.000 0.517 188 S N 1.090 116.829 115.700 0.064 0.000 2.496 188 S HA -0.025 4.446 4.470 0.001 0.000 0.224 188 S C 1.816 176.447 174.600 0.052 0.000 0.996 188 S CA 0.668 58.895 58.200 0.045 0.000 0.927 188 S CB -0.899 62.318 63.200 0.028 0.000 0.774 188 S HN 0.802 nan 8.310 nan 0.000 0.524 189 T N -3.578 111.025 114.554 0.082 0.000 3.067 189 T HA 0.175 4.526 4.350 0.001 0.000 0.257 189 T C -0.078 174.720 174.700 0.163 0.000 1.105 189 T CA -0.292 61.864 62.100 0.093 0.000 1.104 189 T CB -0.326 68.591 68.868 0.082 0.000 0.925 189 T HN 0.560 nan 8.240 nan 0.000 0.498 190 W N 2.662 123.956 121.300 -0.011 0.000 2.819 190 W HA 0.536 5.197 4.660 0.001 0.000 0.337 190 W C -2.476 174.043 176.519 -0.001 0.000 1.077 190 W CA -2.407 54.934 57.345 -0.006 0.000 1.226 190 W CB 2.109 31.561 29.460 -0.014 0.000 1.419 190 W HN -0.210 nan 8.180 nan 0.000 0.502 191 P HA 0.069 nan 4.420 nan 0.000 0.253 191 P C 0.680 177.654 177.300 -0.544 0.000 1.459 191 P CA 0.397 62.635 63.100 -1.436 0.000 0.908 191 P CB 0.496 31.242 31.700 -1.591 0.000 1.470 192 S N -0.042 115.510 115.700 -0.247 0.000 2.370 192 S HA -0.128 4.343 4.470 0.001 0.000 0.226 192 S C 0.960 175.524 174.600 -0.060 0.000 1.033 192 S CA 1.139 59.269 58.200 -0.117 0.000 1.011 192 S CB -0.305 62.864 63.200 -0.050 0.000 0.852 192 S HN 0.460 nan 8.310 nan 0.000 0.457 193 Q N 1.076 120.879 119.800 0.005 0.000 2.322 193 Q HA 0.399 4.740 4.340 0.001 0.000 0.265 193 Q C -0.882 175.207 176.000 0.148 0.000 0.985 193 Q CA -0.310 55.534 55.803 0.069 0.000 0.849 193 Q CB 1.639 30.431 28.738 0.089 0.000 1.274 193 Q HN 0.015 nan 8.270 nan 0.000 0.449 194 S N 3.126 118.897 115.700 0.119 0.000 2.811 194 S HA 0.007 4.478 4.470 0.001 0.000 0.325 194 S C 0.142 174.886 174.600 0.240 0.000 1.224 194 S CA 0.188 58.492 58.200 0.173 0.000 1.125 194 S CB -0.069 63.200 63.200 0.116 0.000 0.867 194 S HN 0.374 nan 8.310 nan 0.000 0.512 195 I N 4.723 125.510 120.570 0.360 0.000 2.297 195 I HA 0.214 4.384 4.170 0.001 0.000 0.291 195 I C 0.615 176.915 176.117 0.305 0.000 1.033 195 I CA -0.017 61.457 61.300 0.290 0.000 1.253 195 I CB 0.608 38.697 38.000 0.148 0.000 1.396 195 I HN 0.401 nan 8.210 nan 0.000 0.476 196 T N 5.139 119.863 114.554 0.282 0.000 2.888 196 T HA 0.264 4.614 4.350 0.001 0.000 0.284 196 T C -0.424 174.390 174.700 0.191 0.000 1.017 196 T CA -0.370 61.858 62.100 0.213 0.000 1.022 196 T CB 2.123 71.062 68.868 0.118 0.000 1.013 196 T HN 0.687 nan 8.240 nan 0.000 0.465 197 c N 3.832 122.422 118.600 -0.017 0.000 2.295 197 c HA 0.562 5.133 4.570 0.001 0.000 0.331 197 c C -0.255 173.646 174.090 -0.315 0.000 1.280 197 c CA -0.807 55.255 56.329 -0.445 0.000 1.746 197 c CB -1.424 40.739 42.510 -0.580 0.000 2.328 197 c HN 0.936 nan 8.230 nan 0.000 0.521 198 N N 4.260 122.746 118.700 -0.357 0.000 2.511 198 N HA 0.516 5.257 4.740 0.001 0.000 0.249 198 N C -1.088 174.280 175.510 -0.237 0.000 0.971 198 N CA -0.440 52.476 53.050 -0.222 0.000 0.938 198 N CB 1.640 40.037 38.487 -0.150 0.000 1.131 198 N HN 0.487 nan 8.380 nan 0.000 0.505 199 V N 1.210 121.004 119.914 -0.201 0.000 2.483 199 V HA 0.844 4.965 4.120 0.001 0.000 0.295 199 V C -0.183 175.826 176.094 -0.142 0.000 1.035 199 V CA -0.780 61.406 62.300 -0.191 0.000 0.896 199 V CB 1.460 33.159 31.823 -0.207 0.000 0.986 199 V HN 0.703 nan 8.190 nan 0.000 0.447 200 A N 2.841 125.581 122.820 -0.132 0.000 2.375 200 A HA 0.633 4.953 4.320 0.001 0.000 0.295 200 A C -0.852 176.682 177.584 -0.083 0.000 1.066 200 A CA -0.459 51.521 52.037 -0.096 0.000 0.722 200 A CB 0.917 19.862 19.000 -0.093 0.000 1.206 200 A HN 0.936 nan 8.150 nan 0.000 0.435 201 H N 5.031 124.004 119.070 -0.162 0.000 2.645 201 H HA 0.281 4.837 4.556 0.001 0.000 0.257 201 H C -2.243 173.025 175.328 -0.101 0.000 1.269 201 H CA -1.746 54.201 56.048 -0.167 0.000 1.409 201 H CB 1.391 31.033 29.762 -0.200 0.000 1.434 201 H HN 0.344 nan 8.280 nan 0.000 0.505 202 P HA -0.257 nan 4.420 nan 0.000 0.218 202 P C 1.481 178.673 177.300 -0.181 0.000 1.165 202 P CA 2.584 65.562 63.100 -0.203 0.000 0.922 202 P CB 0.119 31.693 31.700 -0.210 0.000 0.794 203 A N -0.202 122.434 122.820 -0.308 0.000 1.903 203 A HA -0.248 4.072 4.320 0.001 0.000 0.219 203 A C 2.138 179.740 177.584 0.030 0.000 1.191 203 A CA 2.879 54.836 52.037 -0.133 0.000 0.638 203 A CB -1.692 17.225 19.000 -0.138 0.000 0.823 203 A HN 0.400 nan 8.150 nan 0.000 0.451 204 S N -1.413 114.393 115.700 0.176 0.000 2.660 204 S HA 0.284 4.754 4.470 0.001 0.000 0.227 204 S C 0.561 175.219 174.600 0.097 0.000 0.948 204 S CA 0.634 58.947 58.200 0.188 0.000 0.948 204 S CB -0.441 62.917 63.200 0.263 0.000 0.779 204 S HN 0.719 nan 8.310 nan 0.000 0.487 205 S N 1.853 117.579 115.700 0.043 0.000 3.486 205 S HA -0.145 4.326 4.470 0.001 0.000 0.371 205 S C 0.452 175.061 174.600 0.015 0.000 1.001 205 S CA 1.048 59.254 58.200 0.011 0.000 1.164 205 S CB -2.313 60.891 63.200 0.006 0.000 0.911 205 S HN 1.045 nan 8.310 nan 0.000 0.472 206 T N -1.085 113.487 114.554 0.030 0.000 2.855 206 T HA 0.693 5.044 4.350 0.001 0.000 0.281 206 T C -0.604 174.084 174.700 -0.019 0.000 1.007 206 T CA -0.922 61.182 62.100 0.007 0.000 1.009 206 T CB 1.986 70.858 68.868 0.007 0.000 0.983 206 T HN 0.196 nan 8.240 nan 0.000 0.455 207 K N 2.279 122.659 120.400 -0.034 0.000 2.664 207 K HA 0.468 4.788 4.320 0.001 0.000 0.234 207 K C -1.377 175.189 176.600 -0.056 0.000 0.980 207 K CA -0.618 55.639 56.287 -0.051 0.000 0.996 207 K CB 2.026 34.500 32.500 -0.044 0.000 1.190 207 K HN 0.452 nan 8.250 nan 0.000 0.479 208 V N 2.551 122.419 119.914 -0.076 0.000 2.439 208 V HA 0.215 4.335 4.120 0.001 0.000 0.282 208 V C -0.308 175.736 176.094 -0.083 0.000 1.039 208 V CA -0.563 61.691 62.300 -0.077 0.000 0.913 208 V CB 1.467 33.232 31.823 -0.096 0.000 0.983 208 V HN 0.567 nan 8.190 nan 0.000 0.460 209 D N 4.164 124.530 120.400 -0.057 0.000 2.349 209 D HA 0.400 5.040 4.640 0.001 0.000 0.232 209 D C -0.320 175.964 176.300 -0.027 0.000 1.071 209 D CA -0.509 53.462 54.000 -0.049 0.000 0.832 209 D CB 1.927 42.712 40.800 -0.026 0.000 1.086 209 D HN 0.305 nan 8.370 nan 0.000 0.504 210 K N 1.939 122.319 120.400 -0.032 0.000 2.425 210 K HA 0.202 4.522 4.320 0.001 0.000 0.259 210 K C -0.546 176.090 176.600 0.060 0.000 0.978 210 K CA -0.707 55.586 56.287 0.010 0.000 0.883 210 K CB 1.040 33.538 32.500 -0.003 0.000 1.110 210 K HN 0.081 nan 8.250 nan 0.000 0.436 211 K N 4.555 125.009 120.400 0.090 0.000 2.276 211 K HA 0.224 4.544 4.320 0.001 0.000 0.283 211 K C -0.576 176.136 176.600 0.186 0.000 1.044 211 K CA -0.588 55.785 56.287 0.143 0.000 0.944 211 K CB 0.474 33.048 32.500 0.123 0.000 1.012 211 K HN 0.508 nan 8.250 nan 0.000 0.472 212 I N 5.030 125.755 120.570 0.258 0.000 2.363 212 I HA 0.040 4.210 4.170 0.001 0.000 0.292 212 I C 0.158 176.529 176.117 0.424 0.000 1.075 212 I CA 0.321 61.794 61.300 0.289 0.000 1.333 212 I CB 0.865 38.990 38.000 0.207 0.000 1.415 212 I HN 0.454 nan 8.210 nan 0.000 0.502 213 E N 7.902 128.291 120.200 0.315 0.000 2.179 213 E HA 0.523 4.873 4.350 0.001 0.000 0.275 213 E C -2.115 174.660 176.600 0.291 0.000 0.945 213 E CA -1.596 54.963 56.400 0.265 0.000 0.792 213 E CB 1.136 30.925 29.700 0.149 0.000 1.125 213 E HN 0.326 nan 8.360 nan 0.000 0.397 214 P HA 0.000 nan 4.420 nan 0.000 0.216 214 P CA 0.000 63.223 63.100 0.205 0.000 0.800 214 P CB 0.000 31.734 31.700 0.056 0.000 0.726