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 3l10_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEAKFEEAS LFKRIIDGFK DCVQLVNFQC KEDGIIAQAV DDSRVLLVSL DATA SEQUENCE EIGVEAFQEY RCDHPVTLGM DLTSLSKILR CGNNTDTLTL IADNTPDSII DATA SEQUENCE LLFEDTKKDR IAEYSLKLMD IDADFLKIEE LQYDSTLSLP SSEFSKIVRD DATA SEQUENCE LSQLSDSINI MIT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.226 176.300 -0.124 0.000 1.140 1 M CA 0.000 55.247 55.300 -0.088 0.000 0.988 1 M CB 0.000 32.543 32.600 -0.095 0.000 1.302 2 L N 2.525 123.665 121.223 -0.140 0.000 2.276 2 L HA 0.747 5.088 4.340 0.002 0.000 0.286 2 L C -0.641 176.081 176.870 -0.246 0.000 1.061 2 L CA 0.719 55.424 54.840 -0.225 0.000 0.807 2 L CB 1.035 42.979 42.059 -0.192 0.000 1.177 2 L HN 0.728 nan 8.230 nan 0.000 0.429 3 E N 4.481 124.474 120.200 -0.345 0.000 2.302 3 E HA 0.677 5.028 4.350 0.002 0.000 0.263 3 E C -1.881 174.447 176.600 -0.453 0.000 0.897 3 E CA -0.656 55.559 56.400 -0.307 0.000 0.809 3 E CB 1.417 30.991 29.700 -0.210 0.000 1.270 3 E HN 0.800 nan 8.360 nan 0.000 0.410 4 A N 4.970 127.531 122.820 -0.432 0.000 2.357 4 A HA 0.467 4.788 4.320 0.002 0.000 0.295 4 A C -1.036 176.372 177.584 -0.293 0.000 1.121 4 A CA -0.745 50.934 52.037 -0.597 0.000 0.742 4 A CB 1.165 19.705 19.000 -0.767 0.000 1.181 4 A HN 0.459 nan 8.150 nan 0.000 0.454 5 K N 3.348 123.643 120.400 -0.176 0.000 2.449 5 K HA 0.533 4.854 4.320 0.002 0.000 0.257 5 K C -1.533 175.143 176.600 0.127 0.000 0.989 5 K CA -0.433 55.863 56.287 0.015 0.000 0.916 5 K CB 0.436 32.939 32.500 0.006 0.000 1.136 5 K HN 0.536 nan 8.250 nan 0.000 0.439 6 F N 3.007 123.084 119.950 0.211 0.000 2.495 6 F HA 0.016 4.544 4.527 0.002 0.000 0.365 6 F C 1.709 177.556 175.800 0.078 0.000 1.090 6 F CA 0.024 58.099 58.000 0.125 0.000 1.235 6 F CB 0.989 40.020 39.000 0.053 0.000 1.119 6 F HN 0.665 nan 8.300 nan 0.000 0.562 7 E N 0.657 120.990 120.200 0.221 0.000 2.268 7 E HA -0.103 4.248 4.350 0.002 0.000 0.195 7 E C -0.433 176.256 176.600 0.148 0.000 0.995 7 E CA 1.155 57.645 56.400 0.150 0.000 0.836 7 E CB 0.039 29.803 29.700 0.106 0.000 0.763 7 E HN 0.677 nan 8.360 nan 0.000 0.491 8 E N -0.863 119.444 120.200 0.177 0.000 2.287 8 E HA 0.366 4.717 4.350 0.002 0.000 0.274 8 E C -0.591 176.076 176.600 0.111 0.000 0.896 8 E CA -0.065 56.414 56.400 0.132 0.000 0.788 8 E CB 1.788 31.547 29.700 0.098 0.000 1.244 8 E HN 0.184 nan 8.360 nan 0.000 0.408 9 A N 2.095 124.974 122.820 0.098 0.000 2.121 9 A HA -0.160 4.161 4.320 0.002 0.000 0.218 9 A C 2.031 179.626 177.584 0.018 0.000 1.154 9 A CA 1.685 53.749 52.037 0.046 0.000 0.679 9 A CB -0.439 18.664 19.000 0.172 0.000 0.795 9 A HN 0.609 nan 8.150 nan 0.000 0.458 10 S N 0.270 115.994 115.700 0.039 0.000 2.372 10 S HA -0.264 4.206 4.470 0.002 0.000 0.227 10 S C 1.814 176.411 174.600 -0.005 0.000 1.044 10 S CA 1.586 59.797 58.200 0.019 0.000 1.050 10 S CB -0.810 62.409 63.200 0.031 0.000 0.901 10 S HN 0.531 nan 8.310 nan 0.000 0.447 11 L N 0.638 121.864 121.223 0.005 0.000 1.955 11 L HA 0.020 4.361 4.340 0.002 0.000 0.213 11 L C 2.267 179.135 176.870 -0.003 0.000 1.072 11 L CA 1.998 56.853 54.840 0.025 0.000 0.755 11 L CB -1.078 41.036 42.059 0.092 0.000 0.888 11 L HN 0.283 nan 8.230 nan 0.000 0.432 12 F N 0.477 120.192 119.950 -0.391 0.000 2.202 12 F HA -0.222 4.306 4.527 0.001 0.000 0.301 12 F C 2.487 178.159 175.800 -0.214 0.000 1.082 12 F CA 1.812 59.534 58.000 -0.464 0.000 1.313 12 F CB -0.465 37.867 39.000 -1.114 0.000 1.024 12 F HN 0.154 nan 8.300 nan 0.000 0.495 13 K N 0.046 120.321 120.400 -0.208 0.000 2.057 13 K HA -0.203 4.118 4.320 0.002 0.000 0.207 13 K C 2.312 178.821 176.600 -0.153 0.000 1.049 13 K CA 1.504 57.670 56.287 -0.201 0.000 0.931 13 K CB -0.080 32.372 32.500 -0.080 0.000 0.714 13 K HN 0.228 nan 8.250 nan 0.000 0.440 14 R N 0.401 120.855 120.500 -0.077 0.000 2.070 14 R HA -0.081 4.260 4.340 0.002 0.000 0.233 14 R C 2.363 178.664 176.300 0.001 0.000 1.137 14 R CA 1.721 57.806 56.100 -0.025 0.000 0.945 14 R CB -0.366 29.938 30.300 0.006 0.000 0.845 14 R HN 0.210 nan 8.270 nan 0.000 0.430 15 I N 0.606 121.187 120.570 0.019 0.000 2.264 15 I HA -0.263 3.908 4.170 0.002 0.000 0.248 15 I C 1.739 177.976 176.117 0.200 0.000 1.111 15 I CA 0.922 62.306 61.300 0.141 0.000 1.382 15 I CB -0.221 37.920 38.000 0.235 0.000 1.060 15 I HN 0.151 nan 8.210 nan 0.000 0.418 16 I N 0.166 120.696 120.570 -0.067 0.000 2.761 16 I HA -0.171 4.000 4.170 0.002 0.000 0.261 16 I C 2.019 178.197 176.117 0.103 0.000 1.198 16 I CA 1.126 62.392 61.300 -0.058 0.000 1.482 16 I CB -1.288 36.463 38.000 -0.414 0.000 1.100 16 I HN 0.241 nan 8.210 nan 0.000 0.445 17 D N 1.545 121.968 120.400 0.038 0.000 2.106 17 D HA -0.182 4.459 4.640 0.002 0.000 0.191 17 D C 2.260 178.615 176.300 0.092 0.000 0.997 17 D CA 1.850 55.877 54.000 0.045 0.000 0.834 17 D CB -0.432 40.374 40.800 0.010 0.000 0.956 17 D HN 0.358 nan 8.370 nan 0.000 0.448 18 G N 0.013 108.874 108.800 0.102 0.000 2.545 18 G HA2 -0.291 3.670 3.960 0.002 0.000 0.222 18 G HA3 -0.291 3.670 3.960 0.002 0.000 0.222 18 G C 1.431 176.289 174.900 -0.069 0.000 1.126 18 G CA 0.815 45.907 45.100 -0.013 0.000 0.754 18 G HN 0.222 nan 8.290 nan 0.000 0.583 19 F N 0.509 120.459 119.950 -0.001 0.000 2.219 19 F HA 0.302 4.829 4.527 0.001 0.000 0.294 19 F C 1.637 177.440 175.800 0.006 0.000 1.086 19 F CA 0.189 58.196 58.000 0.012 0.000 1.330 19 F CB -0.332 38.692 39.000 0.041 0.000 1.047 19 F HN -0.084 nan 8.300 nan 0.000 0.495 20 K N 0.880 121.409 120.400 0.216 0.000 2.455 20 K HA -0.091 4.230 4.320 0.002 0.000 0.269 20 K C 0.372 177.011 176.600 0.065 0.000 0.972 20 K CA 1.105 57.454 56.287 0.104 0.000 0.938 20 K CB 0.157 32.692 32.500 0.059 0.000 0.931 20 K HN 0.207 nan 8.250 nan 0.000 0.507 21 D N -0.965 119.460 120.400 0.042 0.000 2.078 21 D HA -0.194 4.447 4.640 0.002 0.000 0.169 21 D C 0.593 176.904 176.300 0.019 0.000 1.364 21 D CA 1.800 55.813 54.000 0.022 0.000 1.286 21 D CB -1.340 39.467 40.800 0.012 0.000 1.274 21 D HN 0.677 nan 8.370 nan 0.000 0.522 22 C N -0.361 118.955 119.300 0.027 0.000 3.865 22 C HA 0.628 5.089 4.460 0.002 0.000 0.297 22 C C 0.064 175.074 174.990 0.033 0.000 1.758 22 C CA 0.088 59.116 59.018 0.018 0.000 1.778 22 C CB 0.054 27.790 27.740 -0.007 0.000 3.158 22 C HN 0.273 nan 8.230 nan 0.000 0.598 23 V N -1.912 118.044 119.914 0.070 0.000 2.817 23 V HA 0.502 4.623 4.120 0.002 0.000 0.303 23 V C 0.303 176.459 176.094 0.103 0.000 1.151 23 V CA -0.139 62.215 62.300 0.089 0.000 0.929 23 V CB 1.400 33.298 31.823 0.124 0.000 1.030 23 V HN 0.107 nan 8.190 nan 0.000 0.427 24 Q N 1.974 121.821 119.800 0.079 0.000 1.990 24 Q HA 0.175 4.516 4.340 0.002 0.000 0.200 24 Q C 0.181 176.232 176.000 0.085 0.000 0.980 24 Q CA 1.784 57.629 55.803 0.070 0.000 0.832 24 Q CB 0.021 28.791 28.738 0.053 0.000 0.897 24 Q HN 0.791 nan 8.270 nan 0.000 0.427 25 L N -1.212 120.069 121.223 0.096 0.000 2.319 25 L HA 0.619 4.960 4.340 0.002 0.000 0.267 25 L C -0.654 176.301 176.870 0.142 0.000 1.011 25 L CA -0.768 54.136 54.840 0.105 0.000 0.818 25 L CB 2.310 44.422 42.059 0.088 0.000 1.316 25 L HN -0.208 nan 8.230 nan 0.000 0.432 26 V N 1.011 121.024 119.914 0.165 0.000 2.789 26 V HA 0.454 4.575 4.120 0.002 0.000 0.300 26 V C -1.312 174.935 176.094 0.254 0.000 1.184 26 V CA -0.557 61.864 62.300 0.201 0.000 0.930 26 V CB 2.002 33.943 31.823 0.197 0.000 1.041 26 V HN 0.758 nan 8.190 nan 0.000 0.430 27 N N 4.571 123.404 118.700 0.222 0.000 2.483 27 N HA 0.356 5.097 4.740 0.002 0.000 0.264 27 N C -1.015 174.647 175.510 0.255 0.000 1.197 27 N CA 0.446 53.643 53.050 0.245 0.000 0.927 27 N CB 0.498 39.110 38.487 0.209 0.000 1.065 27 N HN 0.623 nan 8.380 nan 0.000 0.461 28 F N 1.378 121.392 119.950 0.107 0.000 2.388 28 F HA 0.241 4.769 4.527 0.001 0.000 0.358 28 F C 0.828 176.674 175.800 0.077 0.000 1.122 28 F CA -0.693 57.374 58.000 0.111 0.000 1.056 28 F CB 1.172 40.233 39.000 0.103 0.000 1.155 28 F HN 0.140 nan 8.300 nan 0.000 0.461 29 Q N 3.896 123.772 119.800 0.127 0.000 2.360 29 Q HA 0.340 4.681 4.340 0.002 0.000 0.254 29 Q C -1.097 174.963 176.000 0.100 0.000 0.975 29 Q CA -0.571 55.261 55.803 0.049 0.000 0.912 29 Q CB 1.157 29.824 28.738 -0.119 0.000 1.212 29 Q HN 0.623 nan 8.270 nan 0.000 0.452 30 C N 3.548 122.919 119.300 0.119 0.000 2.350 30 C HA 0.554 5.015 4.460 0.002 0.000 0.348 30 C C 0.285 175.332 174.990 0.095 0.000 1.260 30 C CA -0.667 58.437 59.018 0.143 0.000 1.966 30 C CB 0.203 28.018 27.740 0.125 0.000 2.380 30 C HN 0.737 nan 8.230 nan 0.000 0.535 31 K N 1.416 121.895 120.400 0.132 0.000 2.480 31 K HA 0.264 4.585 4.320 0.002 0.000 0.258 31 K C 0.188 176.875 176.600 0.145 0.000 0.990 31 K CA -0.638 55.697 56.287 0.078 0.000 0.857 31 K CB 1.721 34.239 32.500 0.030 0.000 1.384 31 K HN 0.482 nan 8.250 nan 0.000 0.446 32 E N 0.927 121.179 120.200 0.087 0.000 2.267 32 E HA -0.201 4.150 4.350 0.002 0.000 0.197 32 E C 0.595 177.259 176.600 0.106 0.000 0.998 32 E CA 1.458 57.926 56.400 0.112 0.000 0.830 32 E CB 0.008 29.733 29.700 0.041 0.000 0.751 32 E HN 0.477 nan 8.360 nan 0.000 0.491 33 D N -1.105 119.315 120.400 0.033 0.000 2.424 33 D HA 0.203 4.844 4.640 0.002 0.000 0.220 33 D C 0.799 177.013 176.300 -0.142 0.000 1.150 33 D CA 0.371 54.346 54.000 -0.042 0.000 0.831 33 D CB 0.181 40.965 40.800 -0.027 0.000 0.981 33 D HN 0.091 nan 8.370 nan 0.000 0.500 34 G N -0.139 108.542 108.800 -0.199 0.000 2.318 34 G HA2 0.014 3.975 3.960 0.002 0.000 0.367 34 G HA3 0.014 3.975 3.960 0.002 0.000 0.367 34 G C -1.356 173.535 174.900 -0.015 0.000 1.260 34 G CA -0.659 44.174 45.100 -0.445 0.000 1.055 34 G HN 0.178 nan 8.290 nan 0.000 0.484 35 I N 1.266 121.896 120.570 0.100 0.000 2.437 35 I HA 0.706 4.877 4.170 0.002 0.000 0.298 35 I C 0.654 176.857 176.117 0.144 0.000 0.984 35 I CA -0.890 60.543 61.300 0.221 0.000 1.214 35 I CB 1.520 39.763 38.000 0.405 0.000 1.365 35 I HN 0.747 nan 8.210 nan 0.000 0.469 36 I N 2.475 123.110 120.570 0.107 0.000 2.994 36 I HA 0.974 5.145 4.170 0.002 0.000 0.306 36 I C -1.172 174.957 176.117 0.019 0.000 1.195 36 I CA -0.724 60.628 61.300 0.085 0.000 1.001 36 I CB 2.392 40.462 38.000 0.118 0.000 1.244 36 I HN 0.562 nan 8.210 nan 0.000 0.437 37 A N 3.492 126.333 122.820 0.035 0.000 2.488 37 A HA 0.720 5.041 4.320 0.002 0.000 0.298 37 A C -1.377 176.271 177.584 0.106 0.000 1.044 37 A CA -0.477 51.486 52.037 -0.124 0.000 0.693 37 A CB 2.166 20.662 19.000 -0.840 0.000 1.272 37 A HN 0.812 nan 8.150 nan 0.000 0.402 38 Q N 0.169 120.046 119.800 0.129 0.000 2.347 38 Q HA 0.731 5.072 4.340 0.002 0.000 0.271 38 Q C -1.100 174.911 176.000 0.019 0.000 1.064 38 Q CA -0.624 55.109 55.803 -0.117 0.000 0.800 38 Q CB 2.480 30.668 28.738 -0.917 0.000 1.304 38 Q HN 1.419 nan 8.270 nan 0.000 0.438 39 A N 2.162 124.993 122.820 0.018 0.000 2.547 39 A HA 0.696 5.017 4.320 0.002 0.000 0.297 39 A C -1.531 176.054 177.584 0.001 0.000 1.056 39 A CA -0.444 51.632 52.037 0.064 0.000 0.688 39 A CB 1.641 20.758 19.000 0.195 0.000 1.282 39 A HN 0.424 nan 8.150 nan 0.000 0.400 40 V N 3.131 123.047 119.914 0.005 0.000 2.581 40 V HA 0.382 4.503 4.120 0.002 0.000 0.303 40 V C 0.179 176.277 176.094 0.006 0.000 1.041 40 V CA -0.532 61.760 62.300 -0.014 0.000 0.907 40 V CB 1.738 33.551 31.823 -0.016 0.000 0.994 40 V HN 1.080 nan 8.190 nan 0.000 0.442 41 D N 2.102 122.500 120.400 -0.003 0.000 2.414 41 D HA 0.018 4.659 4.640 0.002 0.000 0.259 41 D C 0.260 176.567 176.300 0.010 0.000 1.269 41 D CA -0.242 53.762 54.000 0.007 0.000 1.028 41 D CB 1.193 41.991 40.800 -0.002 0.000 1.093 41 D HN 0.451 nan 8.370 nan 0.000 0.545 42 D N -1.130 119.278 120.400 0.013 0.000 2.234 42 D HA -0.079 4.562 4.640 0.002 0.000 0.205 42 D C 1.503 177.808 176.300 0.009 0.000 0.962 42 D CA 0.988 54.996 54.000 0.014 0.000 0.855 42 D CB 0.037 40.847 40.800 0.015 0.000 0.951 42 D HN 0.393 nan 8.370 nan 0.000 0.500 43 S N -0.452 115.251 115.700 0.006 0.000 2.634 43 S HA 0.155 4.626 4.470 0.002 0.000 0.221 43 S C 0.691 175.292 174.600 0.002 0.000 0.952 43 S CA -0.434 57.769 58.200 0.004 0.000 0.930 43 S CB -0.057 63.145 63.200 0.002 0.000 0.780 43 S HN 0.135 nan 8.310 nan 0.000 0.498 44 R N 0.191 120.691 120.500 0.001 0.000 3.484 44 R HA -0.151 4.190 4.340 0.002 0.000 0.260 44 R C 0.848 177.145 176.300 -0.006 0.000 1.053 44 R CA 0.780 56.878 56.100 -0.003 0.000 0.703 44 R CB -2.215 28.084 30.300 -0.001 0.000 1.089 44 R HN 0.630 nan 8.270 nan 0.000 0.459 45 V N -3.566 116.345 119.914 -0.006 0.000 3.644 45 V HA 0.271 4.392 4.120 0.002 0.000 0.267 45 V C 0.562 176.648 176.094 -0.013 0.000 1.277 45 V CA 0.351 62.647 62.300 -0.007 0.000 1.096 45 V CB 0.369 32.190 31.823 -0.004 0.000 0.828 45 V HN 0.181 nan 8.190 nan 0.000 0.446 46 L N 1.162 122.374 121.223 -0.019 0.000 2.410 46 L HA 0.779 5.120 4.340 0.002 0.000 0.270 46 L C -1.143 175.699 176.870 -0.046 0.000 0.983 46 L CA -0.716 54.105 54.840 -0.031 0.000 0.822 46 L CB 2.033 44.073 42.059 -0.031 0.000 1.285 46 L HN 0.250 nan 8.230 nan 0.000 0.409 47 L N 5.421 126.605 121.223 -0.064 0.000 2.362 47 L HA 0.810 5.151 4.340 0.002 0.000 0.275 47 L C -1.454 175.343 176.870 -0.122 0.000 0.998 47 L CA -0.519 54.268 54.840 -0.088 0.000 0.820 47 L CB 2.065 44.068 42.059 -0.094 0.000 1.270 47 L HN 0.465 nan 8.230 nan 0.000 0.415 48 V N 3.598 123.423 119.914 -0.149 0.000 2.459 48 V HA 0.650 4.771 4.120 0.002 0.000 0.295 48 V C -0.234 175.741 176.094 -0.198 0.000 1.029 48 V CA -0.347 61.806 62.300 -0.245 0.000 0.874 48 V CB 1.637 33.208 31.823 -0.421 0.000 0.985 48 V HN 0.793 nan 8.190 nan 0.000 0.438 49 S N 4.553 120.141 115.700 -0.186 0.000 2.571 49 S HA 0.813 5.284 4.470 0.002 0.000 0.284 49 S C -1.444 173.139 174.600 -0.029 0.000 1.128 49 S CA -0.504 57.636 58.200 -0.099 0.000 0.970 49 S CB 1.434 64.566 63.200 -0.115 0.000 1.039 49 S HN 0.726 nan 8.310 nan 0.000 0.485 50 L N 3.920 125.188 121.223 0.074 0.000 2.408 50 L HA 0.821 5.162 4.340 0.002 0.000 0.268 50 L C -0.949 175.990 176.870 0.114 0.000 0.986 50 L CA -0.111 54.810 54.840 0.135 0.000 0.820 50 L CB 1.946 44.211 42.059 0.343 0.000 1.303 50 L HN 0.793 nan 8.230 nan 0.000 0.411 51 E N 5.149 125.407 120.200 0.097 0.000 2.241 51 E HA 0.640 4.991 4.350 0.002 0.000 0.263 51 E C -1.803 174.840 176.600 0.072 0.000 0.882 51 E CA -0.531 55.918 56.400 0.082 0.000 0.769 51 E CB 1.422 31.156 29.700 0.057 0.000 1.185 51 E HN 0.713 nan 8.360 nan 0.000 0.415 52 I N 3.632 124.248 120.570 0.076 0.000 2.466 52 I HA 0.497 4.668 4.170 0.002 0.000 0.289 52 I C 0.464 176.580 176.117 -0.002 0.000 1.026 52 I CA -1.057 60.262 61.300 0.031 0.000 1.078 52 I CB 2.045 40.073 38.000 0.047 0.000 1.249 52 I HN 0.605 nan 8.210 nan 0.000 0.429 53 G N 3.536 112.305 108.800 -0.052 0.000 2.502 53 G HA2 0.433 4.394 3.960 0.002 0.000 0.305 53 G HA3 0.433 4.394 3.960 0.002 0.000 0.305 53 G C 0.862 175.721 174.900 -0.069 0.000 1.190 53 G CA -0.496 44.565 45.100 -0.066 0.000 0.933 53 G HN 0.404 nan 8.290 nan 0.000 0.503 54 V N 0.367 120.209 119.914 -0.120 0.000 2.380 54 V HA -0.132 3.989 4.120 0.002 0.000 0.251 54 V C 2.606 178.734 176.094 0.057 0.000 1.063 54 V CA 1.879 64.126 62.300 -0.088 0.000 1.055 54 V CB -0.288 31.478 31.823 -0.095 0.000 0.657 54 V HN 0.598 nan 8.190 nan 0.000 0.455 55 E N -0.191 120.008 120.200 -0.001 0.000 2.478 55 E HA -0.014 4.337 4.350 0.002 0.000 0.198 55 E C 2.055 178.639 176.600 -0.026 0.000 1.046 55 E CA 0.971 57.371 56.400 0.001 0.000 0.870 55 E CB -0.153 29.541 29.700 -0.011 0.000 0.818 55 E HN 0.619 nan 8.360 nan 0.000 0.527 56 A N -0.380 122.381 122.820 -0.099 0.000 2.132 56 A HA 0.122 4.443 4.320 0.002 0.000 0.213 56 A C 0.619 177.979 177.584 -0.372 0.000 1.154 56 A CA -0.005 51.890 52.037 -0.237 0.000 0.753 56 A CB 0.011 18.813 19.000 -0.329 0.000 0.826 56 A HN 0.036 nan 8.150 nan 0.000 0.469 57 F N -0.831 119.034 119.950 -0.142 0.000 2.403 57 F HA 0.343 4.872 4.527 0.002 0.000 0.326 57 F C 1.605 177.363 175.800 -0.070 0.000 1.081 57 F CA -0.418 57.475 58.000 -0.177 0.000 1.041 57 F CB 0.931 39.811 39.000 -0.199 0.000 1.234 57 F HN 0.149 nan 8.300 nan 0.000 0.503 58 Q N 0.457 120.349 119.800 0.153 0.000 2.020 58 Q HA -0.078 4.263 4.340 0.002 0.000 0.202 58 Q C -0.438 175.621 176.000 0.098 0.000 0.982 58 Q CA 1.574 57.439 55.803 0.103 0.000 0.838 58 Q CB 0.258 29.049 28.738 0.088 0.000 0.899 58 Q HN 0.725 nan 8.270 nan 0.000 0.423 59 E N -1.497 118.761 120.200 0.096 0.000 2.367 59 E HA 0.385 4.736 4.350 0.002 0.000 0.273 59 E C -1.956 174.644 176.600 -0.000 0.000 0.903 59 E CA -0.726 55.701 56.400 0.046 0.000 0.764 59 E CB 2.049 31.744 29.700 -0.008 0.000 1.252 59 E HN 0.112 nan 8.360 nan 0.000 0.446 60 Y N 1.103 121.281 120.300 -0.203 0.000 2.482 60 Y HA 0.442 4.993 4.550 0.001 0.000 0.334 60 Y C -1.575 174.175 175.900 -0.249 0.000 1.091 60 Y CA -0.631 57.229 58.100 -0.400 0.000 1.027 60 Y CB 1.719 39.885 38.460 -0.490 0.000 1.306 60 Y HN 0.475 nan 8.280 nan 0.000 0.446 61 R N 5.153 125.243 120.500 -0.683 0.000 2.515 61 R HA 0.670 5.011 4.340 0.002 0.000 0.278 61 R C -2.344 173.632 176.300 -0.541 0.000 1.107 61 R CA -0.448 55.412 56.100 -0.401 0.000 0.945 61 R CB 1.293 31.455 30.300 -0.230 0.000 1.219 61 R HN 0.834 nan 8.270 nan 0.000 0.434 62 C N 5.025 124.132 119.300 -0.320 0.000 3.220 62 C HA 0.240 4.701 4.460 0.002 0.000 0.352 62 C C -0.293 174.671 174.990 -0.044 0.000 1.031 62 C CA -0.635 58.251 59.018 -0.220 0.000 1.338 62 C CB 0.101 27.680 27.740 -0.267 0.000 1.763 62 C HN 0.962 nan 8.230 nan 0.000 0.548 63 D N 1.591 121.984 120.400 -0.011 0.000 2.325 63 D HA 0.239 4.880 4.640 0.002 0.000 0.234 63 D C 0.054 176.453 176.300 0.165 0.000 1.122 63 D CA 0.447 54.481 54.000 0.057 0.000 0.850 63 D CB -0.153 40.674 40.800 0.046 0.000 0.921 63 D HN 0.699 nan 8.370 nan 0.000 0.513 64 H N -1.105 117.943 119.070 -0.037 0.000 3.163 64 H HA 0.261 4.818 4.556 0.001 0.000 0.322 64 H C -2.712 172.603 175.328 -0.022 0.000 1.047 64 H CA -1.556 54.476 56.048 -0.027 0.000 1.418 64 H CB 1.238 30.980 29.762 -0.033 0.000 2.016 64 H HN -0.206 nan 8.280 nan 0.000 0.454 65 P HA -0.010 nan 4.420 nan 0.000 0.260 65 P C -0.941 176.382 177.300 0.038 0.000 1.172 65 P CA 0.242 63.334 63.100 -0.013 0.000 0.760 65 P CB 0.363 32.023 31.700 -0.066 0.000 0.773 66 V N 0.920 120.859 119.914 0.041 0.000 2.760 66 V HA 0.594 4.715 4.120 0.002 0.000 0.309 66 V C -0.257 175.868 176.094 0.053 0.000 1.077 66 V CA -0.652 61.675 62.300 0.045 0.000 0.910 66 V CB 1.990 33.835 31.823 0.037 0.000 1.008 66 V HN 0.339 nan 8.190 nan 0.000 0.424 67 T N 5.885 120.470 114.554 0.052 0.000 2.795 67 T HA 0.756 5.107 4.350 0.002 0.000 0.282 67 T C -0.337 174.418 174.700 0.092 0.000 0.980 67 T CA -0.259 61.886 62.100 0.074 0.000 1.012 67 T CB 0.930 69.829 68.868 0.051 0.000 0.936 67 T HN 0.699 nan 8.240 nan 0.000 0.457 68 L N 2.065 123.375 121.223 0.144 0.000 2.388 68 L HA 0.630 4.971 4.340 0.002 0.000 0.267 68 L C 0.684 177.666 176.870 0.187 0.000 0.995 68 L CA -1.141 53.774 54.840 0.126 0.000 0.864 68 L CB 1.078 43.182 42.059 0.075 0.000 1.216 68 L HN 0.704 nan 8.230 nan 0.000 0.430 69 G N 4.653 113.541 108.800 0.147 0.000 2.364 69 G HA2 0.643 4.604 3.960 0.002 0.000 0.267 69 G HA3 0.643 4.604 3.960 0.002 0.000 0.267 69 G C -0.265 174.699 174.900 0.106 0.000 1.233 69 G CA -0.415 44.776 45.100 0.153 0.000 0.885 69 G HN 0.609 nan 8.290 nan 0.000 0.490 70 M N 1.779 121.443 119.600 0.108 0.000 2.446 70 M HA 0.386 4.867 4.480 0.002 0.000 0.294 70 M C -1.132 175.199 176.300 0.052 0.000 1.158 70 M CA -1.117 54.213 55.300 0.051 0.000 0.899 70 M CB 2.493 35.087 32.600 -0.011 0.000 1.687 70 M HN 0.244 nan 8.290 nan 0.000 0.455 71 D N 2.645 123.066 120.400 0.035 0.000 2.412 71 D HA 0.104 4.745 4.640 0.002 0.000 0.257 71 D C 0.700 177.010 176.300 0.017 0.000 1.217 71 D CA 0.205 54.224 54.000 0.032 0.000 0.897 71 D CB 0.989 41.805 40.800 0.026 0.000 1.132 71 D HN 0.726 nan 8.370 nan 0.000 0.493 72 L N 3.016 124.255 121.223 0.027 0.000 2.056 72 L HA -0.187 4.154 4.340 0.002 0.000 0.207 72 L C 2.330 179.198 176.870 -0.004 0.000 1.078 72 L CA 1.113 55.957 54.840 0.007 0.000 0.749 72 L CB -0.563 41.523 42.059 0.044 0.000 0.901 72 L HN 0.455 nan 8.230 nan 0.000 0.433 73 T N -1.222 113.339 114.554 0.011 0.000 2.788 73 T HA -0.150 4.200 4.350 0.002 0.000 0.268 73 T C 2.105 176.802 174.700 -0.005 0.000 1.044 73 T CA 1.523 63.625 62.100 0.004 0.000 1.139 73 T CB -0.208 68.666 68.868 0.011 0.000 0.867 73 T HN 0.262 nan 8.240 nan 0.000 0.454 74 S N 1.665 117.365 115.700 0.000 0.000 2.356 74 S HA -0.037 4.434 4.470 0.002 0.000 0.223 74 S C 1.966 176.557 174.600 -0.014 0.000 1.032 74 S CA 0.961 59.161 58.200 -0.000 0.000 1.005 74 S CB -0.566 62.639 63.200 0.009 0.000 0.867 74 S HN 0.352 nan 8.310 nan 0.000 0.449 75 L N 2.246 123.452 121.223 -0.028 0.000 2.141 75 L HA -0.073 4.268 4.340 0.002 0.000 0.209 75 L C 2.146 178.975 176.870 -0.069 0.000 1.094 75 L CA 1.727 56.538 54.840 -0.049 0.000 0.763 75 L CB -0.737 41.271 42.059 -0.084 0.000 0.908 75 L HN 0.334 nan 8.230 nan 0.000 0.437 76 S N -0.810 114.849 115.700 -0.069 0.000 2.357 76 S HA -0.147 4.324 4.470 0.002 0.000 0.221 76 S C 1.859 176.419 174.600 -0.066 0.000 1.031 76 S CA 0.826 58.978 58.200 -0.080 0.000 0.982 76 S CB -0.553 62.610 63.200 -0.063 0.000 0.853 76 S HN 0.455 nan 8.310 nan 0.000 0.458 77 K N 1.645 122.017 120.400 -0.048 0.000 2.015 77 K HA -0.151 4.170 4.320 0.002 0.000 0.220 77 K C 2.059 178.613 176.600 -0.078 0.000 1.055 77 K CA 1.915 58.173 56.287 -0.048 0.000 0.951 77 K CB -0.857 31.628 32.500 -0.025 0.000 0.725 77 K HN 0.404 nan 8.250 nan 0.000 0.449 78 I N 1.004 121.531 120.570 -0.072 0.000 2.530 78 I HA -0.237 3.934 4.170 0.002 0.000 0.257 78 I C 1.908 177.944 176.117 -0.135 0.000 1.179 78 I CA 0.691 61.913 61.300 -0.130 0.000 1.440 78 I CB -0.237 37.732 38.000 -0.051 0.000 1.087 78 I HN 0.117 nan 8.210 nan 0.000 0.440 79 L N 0.384 121.567 121.223 -0.066 0.000 2.509 79 L HA 0.028 4.369 4.340 0.002 0.000 0.222 79 L C 2.353 179.184 176.870 -0.065 0.000 1.123 79 L CA 1.187 56.023 54.840 -0.005 0.000 0.856 79 L CB -0.834 41.188 42.059 -0.061 0.000 0.985 79 L HN 0.173 nan 8.230 nan 0.000 0.456 80 R N -1.593 118.838 120.500 -0.115 0.000 2.237 80 R HA -0.075 4.266 4.340 0.002 0.000 0.219 80 R C 1.686 177.863 176.300 -0.205 0.000 1.080 80 R CA 1.032 57.057 56.100 -0.124 0.000 0.995 80 R CB -0.675 29.567 30.300 -0.096 0.000 0.875 80 R HN 0.316 nan 8.270 nan 0.000 0.462 81 C N 0.660 119.745 119.300 -0.359 0.000 2.511 81 C HA 0.089 4.550 4.460 0.002 0.000 0.300 81 C C 2.179 176.734 174.990 -0.724 0.000 1.393 81 C CA -0.039 58.644 59.018 -0.557 0.000 1.637 81 C CB -1.549 25.664 27.740 -0.879 0.000 1.637 81 C HN 0.596 nan 8.230 nan 0.000 0.595 82 G N 1.194 109.766 108.800 -0.381 0.000 2.437 82 G HA2 -0.043 3.918 3.960 0.002 0.000 0.212 82 G HA3 -0.043 3.918 3.960 0.002 0.000 0.212 82 G C 1.018 175.891 174.900 -0.043 0.000 1.174 82 G CA 0.736 45.760 45.100 -0.127 0.000 0.811 82 G HN 0.632 nan 8.290 nan 0.000 0.537 83 N N -0.128 118.537 118.700 -0.059 0.000 2.946 83 N HA -0.294 4.447 4.740 0.002 0.000 0.223 83 N C 0.875 176.396 175.510 0.017 0.000 0.850 83 N CA 1.558 54.594 53.050 -0.024 0.000 1.057 83 N CB -1.051 37.424 38.487 -0.019 0.000 1.020 83 N HN 0.457 nan 8.380 nan 0.000 0.616 84 N N -2.529 116.199 118.700 0.046 0.000 2.938 84 N HA -0.142 4.599 4.740 0.002 0.000 0.195 84 N C 0.498 176.047 175.510 0.065 0.000 0.990 84 N CA 2.313 55.393 53.050 0.050 0.000 1.020 84 N CB -1.295 37.208 38.487 0.026 0.000 0.986 84 N HN 0.722 nan 8.380 nan 0.000 0.575 85 T N -2.808 111.790 114.554 0.074 0.000 3.337 85 T HA 0.376 4.726 4.350 0.002 0.000 0.299 85 T C -0.543 174.216 174.700 0.098 0.000 0.998 85 T CA -0.368 61.777 62.100 0.076 0.000 0.948 85 T CB 0.280 69.182 68.868 0.056 0.000 1.170 85 T HN 0.036 nan 8.240 nan 0.000 0.508 86 D N 1.454 121.935 120.400 0.136 0.000 2.348 86 D HA 0.375 5.016 4.640 0.002 0.000 0.249 86 D C -0.150 176.255 176.300 0.175 0.000 1.110 86 D CA -0.228 53.876 54.000 0.174 0.000 0.967 86 D CB 0.847 41.800 40.800 0.255 0.000 1.139 86 D HN -0.042 nan 8.370 nan 0.000 0.466 87 T N 1.382 116.029 114.554 0.156 0.000 2.782 87 T HA 0.230 4.581 4.350 0.002 0.000 0.298 87 T C -0.293 174.455 174.700 0.079 0.000 0.944 87 T CA -0.515 61.661 62.100 0.126 0.000 1.001 87 T CB -0.337 68.593 68.868 0.104 0.000 0.932 87 T HN 0.125 nan 8.240 nan 0.000 0.524 88 L N 5.177 126.423 121.223 0.039 0.000 2.417 88 L HA 0.562 4.903 4.340 0.002 0.000 0.268 88 L C -0.005 176.878 176.870 0.022 0.000 1.158 88 L CA 0.553 55.300 54.840 -0.155 0.000 0.819 88 L CB 1.040 42.966 42.059 -0.220 0.000 1.112 88 L HN 0.466 nan 8.230 nan 0.000 0.458 89 T N 5.869 120.372 114.554 -0.085 0.000 3.143 89 T HA 0.439 4.790 4.350 0.002 0.000 0.312 89 T C -0.587 174.073 174.700 -0.067 0.000 0.986 89 T CA -0.475 61.610 62.100 -0.025 0.000 1.024 89 T CB 0.688 69.534 68.868 -0.035 0.000 1.030 89 T HN 0.483 nan 8.240 nan 0.000 0.448 90 L N 4.132 125.319 121.223 -0.059 0.000 2.350 90 L HA 0.685 5.026 4.340 0.002 0.000 0.275 90 L C -0.379 176.421 176.870 -0.117 0.000 1.099 90 L CA -0.795 53.992 54.840 -0.088 0.000 0.808 90 L CB 0.895 42.895 42.059 -0.097 0.000 1.149 90 L HN 0.529 nan 8.230 nan 0.000 0.442 91 I N 1.955 122.470 120.570 -0.092 0.000 2.656 91 I HA 0.727 4.898 4.170 0.002 0.000 0.292 91 I C -0.546 175.526 176.117 -0.075 0.000 1.144 91 I CA -0.318 60.924 61.300 -0.096 0.000 1.038 91 I CB 2.229 40.185 38.000 -0.072 0.000 1.244 91 I HN 0.728 nan 8.210 nan 0.000 0.420 92 A N 3.906 126.676 122.820 -0.084 0.000 2.587 92 A HA 0.794 5.115 4.320 0.002 0.000 0.293 92 A C -1.770 175.778 177.584 -0.061 0.000 1.087 92 A CA -0.620 51.381 52.037 -0.060 0.000 0.692 92 A CB 1.771 20.741 19.000 -0.049 0.000 1.291 92 A HN 0.570 nan 8.150 nan 0.000 0.407 93 D N -0.257 120.115 120.400 -0.046 0.000 2.494 93 D HA 0.338 4.979 4.640 0.002 0.000 0.259 93 D C 0.745 177.017 176.300 -0.046 0.000 1.109 93 D CA -0.591 53.379 54.000 -0.050 0.000 1.040 93 D CB 0.645 41.420 40.800 -0.041 0.000 1.175 93 D HN 0.400 nan 8.370 nan 0.000 0.584 94 N N -0.355 118.309 118.700 -0.060 0.000 2.007 94 N HA -0.097 4.644 4.740 0.002 0.000 0.197 94 N C 0.127 175.618 175.510 -0.031 0.000 1.050 94 N CA 1.230 54.240 53.050 -0.067 0.000 0.856 94 N CB -0.360 38.069 38.487 -0.097 0.000 1.050 94 N HN 0.330 nan 8.380 nan 0.000 0.423 95 T N 3.235 117.775 114.554 -0.024 0.000 2.788 95 T HA 0.461 4.812 4.350 0.002 0.000 0.296 95 T C -2.534 172.162 174.700 -0.007 0.000 1.009 95 T CA -1.227 60.868 62.100 -0.007 0.000 0.949 95 T CB 2.071 70.936 68.868 -0.004 0.000 0.946 95 T HN 0.031 nan 8.240 nan 0.000 0.453 96 P HA 0.440 nan 4.420 nan 0.000 0.296 96 P C -0.256 177.047 177.300 0.005 0.000 1.306 96 P CA -0.653 62.446 63.100 -0.002 0.000 0.818 96 P CB 1.190 32.890 31.700 0.000 0.000 0.969 97 D N -0.985 119.417 120.400 0.003 0.000 2.431 97 D HA 0.088 4.729 4.640 0.002 0.000 0.227 97 D C 0.011 176.317 176.300 0.010 0.000 1.030 97 D CA 0.416 54.420 54.000 0.008 0.000 0.897 97 D CB 0.011 40.814 40.800 0.006 0.000 1.058 97 D HN 0.136 nan 8.370 nan 0.000 0.500 98 S N -0.179 115.525 115.700 0.006 0.000 2.538 98 S HA 0.485 4.956 4.470 0.002 0.000 0.288 98 S C -0.915 173.687 174.600 0.003 0.000 1.108 98 S CA -0.825 57.381 58.200 0.010 0.000 0.971 98 S CB 1.880 65.088 63.200 0.014 0.000 1.041 98 S HN 0.246 nan 8.310 nan 0.000 0.483 99 I N 3.518 124.089 120.570 0.002 0.000 2.385 99 I HA 0.483 4.654 4.170 0.002 0.000 0.294 99 I C -1.350 174.773 176.117 0.009 0.000 0.988 99 I CA -0.882 60.412 61.300 -0.009 0.000 1.265 99 I CB 0.666 38.650 38.000 -0.028 0.000 1.388 99 I HN 0.518 nan 8.210 nan 0.000 0.480 100 I N 7.553 128.125 120.570 0.003 0.000 2.353 100 I HA 0.272 4.443 4.170 0.002 0.000 0.293 100 I C -0.611 175.519 176.117 0.022 0.000 0.992 100 I CA -0.145 61.172 61.300 0.028 0.000 1.268 100 I CB 1.491 39.501 38.000 0.016 0.000 1.387 100 I HN 0.403 nan 8.210 nan 0.000 0.478 101 L N 7.179 128.446 121.223 0.074 0.000 2.317 101 L HA 0.583 4.924 4.340 0.002 0.000 0.281 101 L C -0.829 176.091 176.870 0.083 0.000 1.024 101 L CA -0.390 54.463 54.840 0.021 0.000 0.810 101 L CB 1.452 43.523 42.059 0.020 0.000 1.240 101 L HN 0.397 nan 8.230 nan 0.000 0.427 102 L N 3.842 125.016 121.223 -0.081 0.000 2.471 102 L HA 0.552 4.893 4.340 0.002 0.000 0.263 102 L C -1.347 175.498 176.870 -0.042 0.000 0.985 102 L CA 0.069 54.932 54.840 0.038 0.000 0.868 102 L CB 0.661 42.740 42.059 0.033 0.000 1.203 102 L HN 0.223 nan 8.230 nan 0.000 0.429 103 F N 3.880 123.922 119.950 0.154 0.000 2.404 103 F HA 0.697 5.224 4.527 0.001 0.000 0.345 103 F C 0.561 176.421 175.800 0.099 0.000 1.110 103 F CA -0.241 57.831 58.000 0.121 0.000 1.130 103 F CB 1.183 40.260 39.000 0.127 0.000 1.129 103 F HN 0.470 nan 8.300 nan 0.000 0.500 104 E N 2.135 122.482 120.200 0.244 0.000 2.437 104 E HA 0.259 4.610 4.350 0.002 0.000 0.280 104 E C -1.543 175.139 176.600 0.137 0.000 1.044 104 E CA -0.556 55.946 56.400 0.170 0.000 0.826 104 E CB 2.270 32.042 29.700 0.120 0.000 1.358 104 E HN 0.556 nan 8.360 nan 0.000 0.459 105 D N 0.422 120.884 120.400 0.104 0.000 3.112 105 D HA 0.057 4.698 4.640 0.002 0.000 0.212 105 D C 1.519 177.860 176.300 0.069 0.000 1.376 105 D CA 1.705 55.760 54.000 0.091 0.000 1.411 105 D CB -0.954 39.894 40.800 0.081 0.000 0.965 105 D HN 0.536 nan 8.370 nan 0.000 0.192 106 T N -1.807 112.780 114.554 0.055 0.000 2.818 106 T HA 0.138 4.489 4.350 0.002 0.000 0.246 106 T C 1.261 175.984 174.700 0.039 0.000 1.036 106 T CA 1.093 63.220 62.100 0.044 0.000 1.160 106 T CB -0.235 68.655 68.868 0.036 0.000 0.869 106 T HN 0.464 nan 8.240 nan 0.000 0.419 107 K N 0.826 121.247 120.400 0.036 0.000 2.041 107 K HA 0.489 4.810 4.320 0.002 0.000 0.277 107 K C 0.896 177.516 176.600 0.034 0.000 0.965 107 K CA -0.896 55.410 56.287 0.032 0.000 1.138 107 K CB 0.378 32.893 32.500 0.025 0.000 3.194 107 K HN -0.082 nan 8.250 nan 0.000 1.085 108 K N 1.271 121.688 120.400 0.028 0.000 2.589 108 K HA -0.061 4.260 4.320 0.002 0.000 0.192 108 K C 0.877 177.495 176.600 0.029 0.000 1.029 108 K CA 0.658 56.961 56.287 0.028 0.000 1.031 108 K CB -0.316 32.197 32.500 0.021 0.000 0.821 108 K HN 0.405 nan 8.250 nan 0.000 0.502 109 D N 2.557 122.975 120.400 0.031 0.000 2.355 109 D HA -0.222 4.419 4.640 0.002 0.000 0.192 109 D C 0.447 176.766 176.300 0.032 0.000 1.014 109 D CA 1.695 55.712 54.000 0.030 0.000 0.862 109 D CB 0.215 41.035 40.800 0.033 0.000 0.986 109 D HN 0.421 nan 8.370 nan 0.000 0.456 110 R N -1.261 119.265 120.500 0.043 0.000 2.740 110 R HA 0.648 4.989 4.340 0.002 0.000 0.273 110 R C -1.476 174.865 176.300 0.069 0.000 0.998 110 R CA -0.850 55.278 56.100 0.047 0.000 0.900 110 R CB 1.197 31.523 30.300 0.043 0.000 1.223 110 R HN 0.035 nan 8.270 nan 0.000 0.466 111 I N 0.959 121.568 120.570 0.066 0.000 2.644 111 I HA 0.645 4.816 4.170 0.002 0.000 0.291 111 I C -1.166 175.001 176.117 0.083 0.000 1.180 111 I CA -0.708 60.646 61.300 0.090 0.000 1.040 111 I CB 2.528 40.566 38.000 0.064 0.000 1.255 111 I HN 0.903 nan 8.210 nan 0.000 0.422 112 A N 3.896 126.810 122.820 0.157 0.000 2.446 112 A HA 0.650 4.971 4.320 0.002 0.000 0.282 112 A C -0.926 176.756 177.584 0.164 0.000 1.102 112 A CA -0.523 51.583 52.037 0.114 0.000 0.737 112 A CB 1.217 20.364 19.000 0.245 0.000 1.212 112 A HN 0.637 nan 8.150 nan 0.000 0.434 113 E N 2.450 122.598 120.200 -0.086 0.000 2.200 113 E HA 0.497 4.848 4.350 0.002 0.000 0.283 113 E C -1.601 174.858 176.600 -0.236 0.000 1.015 113 E CA -0.015 56.367 56.400 -0.029 0.000 0.819 113 E CB 0.682 30.357 29.700 -0.041 0.000 1.081 113 E HN 0.547 nan 8.360 nan 0.000 0.397 114 Y N 0.827 121.199 120.300 0.120 0.000 2.499 114 Y HA 0.290 4.841 4.550 0.002 0.000 0.347 114 Y C 0.328 176.265 175.900 0.062 0.000 0.987 114 Y CA -0.820 57.341 58.100 0.102 0.000 1.044 114 Y CB 2.174 40.733 38.460 0.165 0.000 1.245 114 Y HN 0.344 nan 8.280 nan 0.000 0.461 115 S N 2.698 118.510 115.700 0.186 0.000 2.519 115 S HA 0.631 5.102 4.470 0.002 0.000 0.309 115 S C -1.779 172.882 174.600 0.102 0.000 1.100 115 S CA -0.577 57.688 58.200 0.109 0.000 1.059 115 S CB 0.713 63.948 63.200 0.058 0.000 1.008 115 S HN 0.597 nan 8.310 nan 0.000 0.478 116 L N 5.390 126.656 121.223 0.072 0.000 2.287 116 L HA 0.558 4.899 4.340 0.002 0.000 0.287 116 L C -0.036 176.852 176.870 0.030 0.000 1.022 116 L CA -0.313 54.555 54.840 0.048 0.000 0.814 116 L CB 1.165 43.242 42.059 0.030 0.000 1.217 116 L HN 0.756 nan 8.230 nan 0.000 0.420 117 K N 6.105 126.522 120.400 0.029 0.000 2.339 117 K HA 0.260 4.581 4.320 0.002 0.000 0.286 117 K C -1.070 175.543 176.600 0.022 0.000 1.050 117 K CA -0.321 55.980 56.287 0.023 0.000 0.956 117 K CB 0.408 32.922 32.500 0.024 0.000 0.990 117 K HN 0.736 nan 8.250 nan 0.000 0.475 118 L N 5.241 126.476 121.223 0.021 0.000 2.399 118 L HA 0.369 4.710 4.340 0.002 0.000 0.266 118 L C 0.511 177.399 176.870 0.030 0.000 1.114 118 L CA -0.667 54.188 54.840 0.025 0.000 0.804 118 L CB 1.160 43.235 42.059 0.026 0.000 1.146 118 L HN 0.673 nan 8.230 nan 0.000 0.451 119 M N -0.290 119.333 119.600 0.038 0.000 2.598 119 M HA 0.462 4.943 4.480 0.002 0.000 0.317 119 M C -1.033 175.295 176.300 0.046 0.000 1.179 119 M CA -0.850 54.474 55.300 0.039 0.000 0.936 119 M CB 1.883 34.507 32.600 0.040 0.000 1.713 119 M HN 0.278 nan 8.290 nan 0.000 0.460 120 D N 2.580 123.004 120.400 0.041 0.000 2.346 120 D HA 0.318 4.959 4.640 0.002 0.000 0.260 120 D C -1.261 175.069 176.300 0.051 0.000 1.252 120 D CA 0.099 54.126 54.000 0.044 0.000 0.895 120 D CB 0.394 41.215 40.800 0.036 0.000 1.097 120 D HN 0.448 nan 8.370 nan 0.000 0.489 121 I N 3.574 124.182 120.570 0.062 0.000 2.406 121 I HA 0.205 4.375 4.170 0.002 0.000 0.290 121 I C -0.269 175.892 176.117 0.072 0.000 0.999 121 I CA -0.948 60.394 61.300 0.071 0.000 1.124 121 I CB 1.604 39.657 38.000 0.089 0.000 1.289 121 I HN 0.293 nan 8.210 nan 0.000 0.441 122 D N 5.034 125.474 120.400 0.066 0.000 2.348 122 D HA 0.345 4.986 4.640 0.002 0.000 0.253 122 D C 0.305 176.656 176.300 0.085 0.000 1.161 122 D CA 0.048 54.087 54.000 0.065 0.000 0.876 122 D CB 1.181 42.013 40.800 0.052 0.000 1.160 122 D HN 0.545 nan 8.370 nan 0.000 0.459 123 A N 2.788 125.660 122.820 0.088 0.000 2.457 123 A HA 0.212 4.533 4.320 0.002 0.000 0.298 123 A C 0.017 177.680 177.584 0.133 0.000 1.288 123 A CA -0.275 51.835 52.037 0.122 0.000 0.956 123 A CB -0.036 19.009 19.000 0.076 0.000 1.135 123 A HN 0.405 nan 8.150 nan 0.000 0.535 124 D N 2.422 122.921 120.400 0.166 0.000 2.517 124 D HA 0.309 4.950 4.640 0.002 0.000 0.301 124 D C -0.862 175.554 176.300 0.193 0.000 1.202 124 D CA -0.235 53.850 54.000 0.142 0.000 0.910 124 D CB -0.351 40.500 40.800 0.085 0.000 1.021 124 D HN 0.400 nan 8.370 nan 0.000 0.499 125 F N 1.617 121.579 119.950 0.020 0.000 2.538 125 F HA 0.204 4.732 4.527 0.001 0.000 0.371 125 F C 0.180 175.989 175.800 0.015 0.000 1.087 125 F CA -0.303 57.707 58.000 0.017 0.000 1.250 125 F CB 0.575 39.584 39.000 0.015 0.000 1.110 125 F HN 0.098 nan 8.300 nan 0.000 0.570 126 L N 5.374 126.533 121.223 -0.107 0.000 2.334 126 L HA 0.395 4.736 4.340 0.002 0.000 0.275 126 L C -0.370 176.470 176.870 -0.050 0.000 1.036 126 L CA -0.454 54.347 54.840 -0.066 0.000 0.807 126 L CB 1.407 43.398 42.059 -0.113 0.000 1.231 126 L HN 0.355 nan 8.230 nan 0.000 0.438 127 K N 4.174 124.577 120.400 0.004 0.000 2.954 127 K HA 0.318 4.639 4.320 0.002 0.000 0.171 127 K C 0.353 176.961 176.600 0.013 0.000 1.079 127 K CA 0.040 56.342 56.287 0.025 0.000 0.908 127 K CB 0.452 32.987 32.500 0.058 0.000 1.142 127 K HN 0.637 nan 8.250 nan 0.000 0.613 128 I N -2.823 117.747 120.570 0.000 0.000 3.968 128 I HA 0.250 4.421 4.170 0.002 0.000 0.328 128 I C 0.616 176.753 176.117 0.032 0.000 1.290 128 I CA -0.257 61.046 61.300 0.005 0.000 1.163 128 I CB 0.266 38.261 38.000 -0.007 0.000 1.024 128 I HN 0.109 nan 8.210 nan 0.000 0.413 129 E N 3.178 123.411 120.200 0.054 0.000 2.376 129 E HA 0.061 4.412 4.350 0.002 0.000 0.266 129 E C -0.293 176.358 176.600 0.085 0.000 1.009 129 E CA -0.256 56.219 56.400 0.124 0.000 0.902 129 E CB 0.717 30.484 29.700 0.112 0.000 0.972 129 E HN 0.274 nan 8.360 nan 0.000 0.439 130 E N 3.381 123.623 120.200 0.069 0.000 2.314 130 E HA 0.030 4.381 4.350 0.002 0.000 0.262 130 E C 0.695 177.293 176.600 -0.003 0.000 1.093 130 E CA -0.311 56.011 56.400 -0.130 0.000 0.908 130 E CB 1.168 30.535 29.700 -0.555 0.000 1.091 130 E HN 0.550 nan 8.360 nan 0.000 0.425 131 L N 0.590 121.782 121.223 -0.051 0.000 2.049 131 L HA -0.038 4.303 4.340 0.002 0.000 0.203 131 L C 0.852 177.731 176.870 0.015 0.000 1.074 131 L CA 1.744 56.586 54.840 0.003 0.000 0.749 131 L CB 0.096 42.147 42.059 -0.013 0.000 0.907 131 L HN 0.449 nan 8.230 nan 0.000 0.439 132 Q N -0.604 119.145 119.800 -0.084 0.000 2.333 132 Q HA 0.278 4.619 4.340 0.002 0.000 0.267 132 Q C -1.892 174.003 176.000 -0.175 0.000 1.012 132 Q CA -0.763 55.012 55.803 -0.046 0.000 0.824 132 Q CB 1.366 30.076 28.738 -0.047 0.000 1.290 132 Q HN 0.315 nan 8.270 nan 0.000 0.449 133 Y N 2.015 122.306 120.300 -0.015 0.000 2.429 133 Y HA 0.148 4.700 4.550 0.002 0.000 0.342 133 Y C 0.768 176.659 175.900 -0.015 0.000 1.004 133 Y CA -0.695 57.395 58.100 -0.017 0.000 1.075 133 Y CB 1.682 40.129 38.460 -0.022 0.000 1.214 133 Y HN 0.725 nan 8.280 nan 0.000 0.455 134 D N 0.568 121.034 120.400 0.111 0.000 2.220 134 D HA -0.147 4.494 4.640 0.002 0.000 0.198 134 D C -0.078 176.261 176.300 0.065 0.000 1.001 134 D CA 1.654 55.693 54.000 0.065 0.000 0.875 134 D CB 0.172 41.002 40.800 0.050 0.000 0.921 134 D HN 0.319 nan 8.370 nan 0.000 0.454 135 S N -2.384 113.368 115.700 0.085 0.000 2.547 135 S HA 0.535 5.006 4.470 0.002 0.000 0.270 135 S C -0.997 173.613 174.600 0.016 0.000 1.150 135 S CA -0.812 57.413 58.200 0.041 0.000 0.850 135 S CB 2.548 65.763 63.200 0.025 0.000 1.118 135 S HN -0.080 nan 8.310 nan 0.000 0.461 136 T N 2.534 117.081 114.554 -0.013 0.000 2.991 136 T HA 0.660 5.011 4.350 0.002 0.000 0.303 136 T C -1.192 173.474 174.700 -0.056 0.000 1.015 136 T CA -0.652 61.416 62.100 -0.053 0.000 1.007 136 T CB 0.849 69.688 68.868 -0.049 0.000 1.034 136 T HN 0.665 nan 8.240 nan 0.000 0.446 137 L N 0.246 121.419 121.223 -0.083 0.000 2.434 137 L HA 1.007 5.348 4.340 0.002 0.000 0.260 137 L C -0.519 176.286 176.870 -0.108 0.000 0.983 137 L CA -0.894 53.900 54.840 -0.077 0.000 0.820 137 L CB 2.429 44.451 42.059 -0.062 0.000 1.361 137 L HN 0.657 nan 8.230 nan 0.000 0.410 138 S N 2.590 118.238 115.700 -0.088 0.000 2.568 138 S HA 0.960 5.431 4.470 0.002 0.000 0.293 138 S C -0.708 173.849 174.600 -0.072 0.000 1.089 138 S CA -0.705 57.436 58.200 -0.099 0.000 0.945 138 S CB 1.948 65.102 63.200 -0.078 0.000 1.077 138 S HN 1.227 nan 8.310 nan 0.000 0.485 139 L N -2.384 118.795 121.223 -0.073 0.000 2.794 139 L HA 0.713 5.054 4.340 0.002 0.000 0.261 139 L C -3.053 173.806 176.870 -0.018 0.000 0.989 139 L CA -1.957 52.864 54.840 -0.032 0.000 0.900 139 L CB 0.647 42.699 42.059 -0.012 0.000 1.473 139 L HN 0.428 nan 8.230 nan 0.000 0.414 140 P HA 0.013 nan 4.420 nan 0.000 0.261 140 P C 0.785 178.115 177.300 0.050 0.000 1.173 140 P CA 0.482 63.594 63.100 0.020 0.000 0.760 140 P CB 1.144 32.859 31.700 0.025 0.000 0.783 141 S N 1.507 117.232 115.700 0.042 0.000 2.447 141 S HA -0.123 4.348 4.470 0.002 0.000 0.233 141 S C 1.510 176.185 174.600 0.124 0.000 1.006 141 S CA 1.237 59.484 58.200 0.078 0.000 0.957 141 S CB -0.632 62.593 63.200 0.042 0.000 0.773 141 S HN 0.521 nan 8.310 nan 0.000 0.507 142 S N 0.410 116.157 115.700 0.078 0.000 2.486 142 S HA 0.181 4.652 4.470 0.002 0.000 0.220 142 S C 1.690 176.322 174.600 0.054 0.000 1.011 142 S CA 0.355 58.589 58.200 0.056 0.000 0.921 142 S CB -0.340 62.879 63.200 0.031 0.000 0.785 142 S HN 0.648 nan 8.310 nan 0.000 0.517 143 E N 1.166 121.408 120.200 0.070 0.000 2.038 143 E HA -0.174 4.177 4.350 0.002 0.000 0.195 143 E C 1.717 178.379 176.600 0.102 0.000 1.000 143 E CA 1.389 57.830 56.400 0.069 0.000 0.803 143 E CB -0.346 29.396 29.700 0.070 0.000 0.750 143 E HN 0.470 nan 8.360 nan 0.000 0.448 144 F N 0.943 120.882 119.950 -0.017 0.000 2.126 144 F HA -0.203 4.324 4.527 0.001 0.000 0.299 144 F C 2.534 178.323 175.800 -0.019 0.000 1.096 144 F CA 1.730 59.718 58.000 -0.019 0.000 1.255 144 F CB -0.795 38.191 39.000 -0.024 0.000 0.997 144 F HN 0.018 nan 8.300 nan 0.000 0.479 145 S N -0.340 115.371 115.700 0.020 0.000 2.370 145 S HA -0.265 4.206 4.470 0.002 0.000 0.226 145 S C 2.145 176.661 174.600 -0.139 0.000 1.033 145 S CA 1.742 59.893 58.200 -0.082 0.000 1.011 145 S CB -0.396 62.808 63.200 0.006 0.000 0.852 145 S HN 0.382 nan 8.310 nan 0.000 0.457 146 K N 1.236 121.585 120.400 -0.084 0.000 2.007 146 K HA 0.106 4.427 4.320 0.002 0.000 0.206 146 K C 1.811 178.347 176.600 -0.107 0.000 1.047 146 K CA 1.485 57.728 56.287 -0.074 0.000 0.937 146 K CB -0.690 31.789 32.500 -0.035 0.000 0.718 146 K HN 0.449 nan 8.250 nan 0.000 0.438 147 I N 0.094 120.589 120.570 -0.125 0.000 2.069 147 I HA -0.333 3.838 4.170 0.002 0.000 0.237 147 I C 2.118 178.110 176.117 -0.208 0.000 1.053 147 I CA 1.464 62.680 61.300 -0.140 0.000 1.311 147 I CB -0.561 37.368 38.000 -0.117 0.000 1.030 147 I HN -0.068 nan 8.210 nan 0.000 0.398 148 V N 0.641 120.328 119.914 -0.379 0.000 2.317 148 V HA -0.345 3.776 4.120 0.002 0.000 0.251 148 V C 2.619 178.594 176.094 -0.199 0.000 1.065 148 V CA 2.031 64.120 62.300 -0.352 0.000 1.049 148 V CB -0.862 30.640 31.823 -0.535 0.000 0.651 148 V HN 0.362 nan 8.190 nan 0.000 0.450 149 R N -0.287 120.109 120.500 -0.174 0.000 2.080 149 R HA -0.164 4.177 4.340 0.002 0.000 0.236 149 R C 2.171 178.422 176.300 -0.081 0.000 1.137 149 R CA 1.955 57.989 56.100 -0.109 0.000 0.943 149 R CB -0.518 29.729 30.300 -0.089 0.000 0.846 149 R HN 0.598 nan 8.270 nan 0.000 0.431 150 D N 0.865 121.219 120.400 -0.077 0.000 2.095 150 D HA -0.190 4.451 4.640 0.002 0.000 0.192 150 D C 1.990 178.257 176.300 -0.055 0.000 0.990 150 D CA 1.360 55.326 54.000 -0.057 0.000 0.836 150 D CB -0.483 40.288 40.800 -0.050 0.000 0.979 150 D HN 0.187 nan 8.370 nan 0.000 0.447 151 L N 0.869 122.054 121.223 -0.064 0.000 2.349 151 L HA -0.106 4.235 4.340 0.002 0.000 0.220 151 L C 2.323 179.163 176.870 -0.051 0.000 1.130 151 L CA 0.540 55.349 54.840 -0.053 0.000 0.791 151 L CB -0.370 41.656 42.059 -0.055 0.000 0.918 151 L HN -0.113 nan 8.230 nan 0.000 0.444 152 S N -0.684 114.980 115.700 -0.060 0.000 2.507 152 S HA -0.112 4.359 4.470 0.002 0.000 0.235 152 S C 1.926 176.504 174.600 -0.038 0.000 0.988 152 S CA 0.750 58.920 58.200 -0.051 0.000 0.944 152 S CB -0.069 63.096 63.200 -0.058 0.000 0.762 152 S HN 0.479 nan 8.310 nan 0.000 0.526 153 Q N 0.135 119.914 119.800 -0.036 0.000 2.212 153 Q HA 0.100 4.441 4.340 0.002 0.000 0.199 153 Q C 1.672 177.658 176.000 -0.023 0.000 0.950 153 Q CA 0.825 56.612 55.803 -0.028 0.000 0.863 153 Q CB -0.210 28.512 28.738 -0.027 0.000 0.944 153 Q HN 0.470 nan 8.270 nan 0.000 0.465 154 L N -0.457 120.752 121.223 -0.023 0.000 2.249 154 L HA 0.098 4.439 4.340 0.002 0.000 0.207 154 L C 1.028 177.888 176.870 -0.017 0.000 1.090 154 L CA 0.445 55.274 54.840 -0.019 0.000 0.802 154 L CB 0.264 42.312 42.059 -0.019 0.000 0.947 154 L HN -0.084 nan 8.230 nan 0.000 0.453 155 S N -2.032 113.656 115.700 -0.020 0.000 2.537 155 S HA 0.262 4.733 4.470 0.002 0.000 0.271 155 S C -0.367 174.222 174.600 -0.019 0.000 1.148 155 S CA -0.645 57.544 58.200 -0.017 0.000 0.868 155 S CB 1.154 64.345 63.200 -0.015 0.000 1.115 155 S HN 0.049 nan 8.310 nan 0.000 0.461 156 D N 1.663 122.054 120.400 -0.015 0.000 2.348 156 D HA 0.177 4.818 4.640 0.002 0.000 0.216 156 D C -0.146 176.146 176.300 -0.014 0.000 0.970 156 D CA 0.909 54.901 54.000 -0.014 0.000 0.889 156 D CB 0.244 41.038 40.800 -0.011 0.000 0.912 156 D HN 0.383 nan 8.370 nan 0.000 0.524 157 S N 0.077 115.770 115.700 -0.013 0.000 2.789 157 S HA 0.418 4.889 4.470 0.002 0.000 0.286 157 S C -0.128 174.466 174.600 -0.010 0.000 1.153 157 S CA -0.720 57.474 58.200 -0.009 0.000 1.084 157 S CB 1.345 64.542 63.200 -0.005 0.000 1.036 157 S HN 0.010 nan 8.310 nan 0.000 0.484 158 I N 3.278 123.841 120.570 -0.013 0.000 2.472 158 I HA 0.360 4.531 4.170 0.002 0.000 0.290 158 I C 0.302 176.420 176.117 0.002 0.000 1.016 158 I CA -0.352 60.941 61.300 -0.012 0.000 1.348 158 I CB 0.966 38.951 38.000 -0.025 0.000 1.417 158 I HN 0.654 nan 8.210 nan 0.000 0.521 159 N N 6.111 124.814 118.700 0.006 0.000 2.258 159 N HA 0.575 5.316 4.740 0.002 0.000 0.299 159 N C -1.420 174.102 175.510 0.020 0.000 1.047 159 N CA -0.580 52.478 53.050 0.014 0.000 0.814 159 N CB 1.443 39.935 38.487 0.009 0.000 1.413 159 N HN 0.468 nan 8.380 nan 0.000 0.478 160 I N 2.378 122.965 120.570 0.029 0.000 2.460 160 I HA 0.421 4.592 4.170 0.002 0.000 0.298 160 I C -0.231 175.902 176.117 0.027 0.000 0.989 160 I CA -0.653 60.668 61.300 0.036 0.000 1.173 160 I CB 1.666 39.697 38.000 0.052 0.000 1.338 160 I HN 0.437 nan 8.210 nan 0.000 0.456 161 M N 6.511 126.126 119.600 0.025 0.000 2.267 161 M HA 0.534 5.015 4.480 0.002 0.000 0.289 161 M C -1.363 174.948 176.300 0.017 0.000 1.043 161 M CA -0.355 54.956 55.300 0.019 0.000 0.928 161 M CB 2.632 35.240 32.600 0.014 0.000 1.613 161 M HN 0.418 nan 8.290 nan 0.000 0.450 162 I N 2.430 123.009 120.570 0.015 0.000 2.569 162 I HA 0.698 4.868 4.170 0.002 0.000 0.296 162 I C -0.233 175.890 176.117 0.010 0.000 1.028 162 I CA -0.163 61.144 61.300 0.013 0.000 1.082 162 I CB 2.594 40.602 38.000 0.012 0.000 1.264 162 I HN 0.727 nan 8.210 nan 0.000 0.429 163 T N 0.000 114.559 114.554 0.008 0.000 3.816 163 T HA 0.000 4.351 4.350 0.002 0.000 0.228 163 T CA 0.000 62.104 62.100 0.007 0.000 1.349 163 T CB 0.000 68.872 68.868 0.006 0.000 0.612 163 T HN 0.000 nan 8.240 nan 0.000 0.658