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 1znl_1_A DATA FIRST_RESID 1 DATA SEQUENCE EEASSTGRNF NVEKINGEWH TIILASDKRE KIEDNGNFRL FLEQIHVLEK DATA SEQUENCE SLVLKFHTVR DEEcSELSMV ADKTEKAGEY SVTYDGFNTF TIPKTDYDNF DATA SEQUENCE LMAHLINEKD GETFQLMGLY GREPDLSSDI KERFAQLCEE HGILRENIID DATA SEQUENCE LSNANRc 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 0.000 176.652 176.600 0.087 0.000 1.382 1 E CA 0.000 56.465 56.400 0.109 0.000 0.976 1 E CB 0.000 29.777 29.700 0.129 0.000 0.812 2 E N 0.006 120.243 120.200 0.061 0.000 2.299 2 E HA 0.859 5.209 4.350 -0.001 0.000 0.265 2 E C -0.999 175.603 176.600 0.003 0.000 0.911 2 E CA -1.110 55.279 56.400 -0.019 0.000 0.789 2 E CB 2.216 31.948 29.700 0.053 0.000 1.246 2 E HN 0.712 nan 8.360 nan 0.000 0.427 3 A N 0.932 123.708 122.820 -0.075 0.000 2.602 3 A HA 0.678 4.998 4.320 -0.001 0.000 0.290 3 A C -1.295 176.294 177.584 0.008 0.000 1.114 3 A CA -0.614 51.451 52.037 0.048 0.000 0.683 3 A CB 2.027 21.166 19.000 0.232 0.000 1.281 3 A HN 0.371 nan 8.150 nan 0.000 0.416 4 S N -0.707 114.998 115.700 0.008 0.000 2.536 4 S HA 0.510 4.980 4.470 -0.001 0.000 0.298 4 S C 1.205 175.562 174.600 -0.403 0.000 1.083 4 S CA 0.320 58.443 58.200 -0.129 0.000 0.995 4 S CB 1.470 64.633 63.200 -0.061 0.000 1.058 4 S HN 1.865 nan 8.310 nan 0.000 0.488 5 S N 2.125 117.353 115.700 -0.785 0.000 2.442 5 S HA -0.112 4.358 4.470 -0.001 0.000 0.236 5 S C 1.542 175.841 174.600 -0.501 0.000 1.007 5 S CA 1.559 58.917 58.200 -1.403 0.000 0.965 5 S CB -1.120 61.516 63.200 -0.940 0.000 0.773 5 S HN 0.954 nan 8.310 nan 0.000 0.504 6 T N -1.596 112.808 114.554 -0.249 0.000 3.100 6 T HA 0.373 4.723 4.350 -0.001 0.000 0.253 6 T C 0.949 175.629 174.700 -0.033 0.000 1.118 6 T CA 0.131 62.170 62.100 -0.101 0.000 1.058 6 T CB -0.315 68.511 68.868 -0.069 0.000 0.953 6 T HN 0.445 nan 8.240 nan 0.000 0.515 7 G N 0.699 109.489 108.800 -0.016 0.000 2.507 7 G HA2 0.417 4.377 3.960 -0.001 0.000 0.271 7 G HA3 0.417 4.377 3.960 -0.001 0.000 0.271 7 G C 0.610 175.574 174.900 0.108 0.000 1.189 7 G CA -0.841 44.290 45.100 0.052 0.000 0.859 7 G HN 0.075 nan 8.290 nan 0.000 0.542 8 R N -0.206 120.348 120.500 0.089 0.000 2.120 8 R HA -0.099 4.241 4.340 -0.001 0.000 0.234 8 R C 2.275 178.649 176.300 0.123 0.000 1.123 8 R CA 1.799 57.954 56.100 0.093 0.000 0.975 8 R CB -0.341 29.997 30.300 0.063 0.000 0.866 8 R HN 0.841 nan 8.270 nan 0.000 0.446 9 N N -1.207 117.578 118.700 0.141 0.000 2.383 9 N HA -0.064 4.676 4.740 -0.001 0.000 0.192 9 N C -0.306 175.346 175.510 0.237 0.000 1.141 9 N CA -0.412 52.729 53.050 0.152 0.000 0.851 9 N CB -0.051 38.516 38.487 0.134 0.000 0.976 9 N HN -0.028 nan 8.380 nan 0.000 0.465 10 F N 2.561 122.577 119.950 0.110 0.000 2.572 10 F HA 0.100 4.627 4.527 -0.000 0.000 0.370 10 F C 0.129 176.018 175.800 0.149 0.000 1.103 10 F CA -0.586 57.514 58.000 0.166 0.000 1.286 10 F CB 0.378 39.458 39.000 0.133 0.000 1.105 10 F HN 0.085 nan 8.300 nan 0.000 0.583 11 N N 5.713 124.151 118.700 -0.435 0.000 2.776 11 N HA 0.187 4.926 4.740 -0.001 0.000 0.245 11 N C 0.586 175.614 175.510 -0.804 0.000 1.121 11 N CA -0.424 52.330 53.050 -0.494 0.000 0.852 11 N CB 1.098 39.348 38.487 -0.395 0.000 1.142 11 N HN 0.654 nan 8.380 nan 0.000 0.514 12 V N 3.368 122.783 119.914 -0.831 0.000 2.453 12 V HA -0.220 3.900 4.120 -0.001 0.000 0.252 12 V C 1.753 177.696 176.094 -0.252 0.000 1.068 12 V CA 2.000 63.968 62.300 -0.553 0.000 1.070 12 V CB -0.278 31.513 31.823 -0.053 0.000 0.664 12 V HN 0.689 nan 8.190 nan 0.000 0.461 13 E N -0.490 119.568 120.200 -0.237 0.000 2.160 13 E HA -0.255 4.095 4.350 -0.001 0.000 0.195 13 E C 2.098 178.593 176.600 -0.175 0.000 0.991 13 E CA 1.263 57.558 56.400 -0.175 0.000 0.810 13 E CB -0.143 29.456 29.700 -0.168 0.000 0.742 13 E HN 0.601 nan 8.360 nan 0.000 0.466 14 K N 0.695 120.925 120.400 -0.283 0.000 2.504 14 K HA -0.052 4.268 4.320 -0.001 0.000 0.195 14 K C 1.923 178.559 176.600 0.060 0.000 1.036 14 K CA 0.591 56.707 56.287 -0.285 0.000 0.984 14 K CB -0.057 31.914 32.500 -0.883 0.000 0.788 14 K HN 0.337 nan 8.250 nan 0.000 0.488 15 I N -2.344 118.326 120.570 0.166 0.000 3.883 15 I HA 0.082 4.251 4.170 -0.001 0.000 0.326 15 I C 0.214 176.550 176.117 0.366 0.000 1.283 15 I CA -0.591 60.955 61.300 0.410 0.000 1.161 15 I CB -0.214 37.972 38.000 0.310 0.000 1.012 15 I HN -0.120 nan 8.210 nan 0.000 0.421 16 N N 2.110 120.886 118.700 0.126 0.000 2.441 16 N HA 0.436 5.176 4.740 -0.001 0.000 0.251 16 N C 0.414 175.956 175.510 0.053 0.000 1.242 16 N CA 1.830 54.912 53.050 0.053 0.000 0.898 16 N CB 0.573 39.014 38.487 -0.075 0.000 1.100 16 N HN 0.648 nan 8.380 nan 0.000 0.443 17 G N 1.163 109.987 108.800 0.040 0.000 2.384 17 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.204 17 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.204 17 G C -1.039 173.790 174.900 -0.118 0.000 1.237 17 G CA -0.391 44.676 45.100 -0.055 0.000 1.060 17 G HN 0.819 nan 8.290 nan 0.000 0.514 18 E N -0.282 119.766 120.200 -0.253 0.000 2.376 18 E HA 0.437 4.786 4.350 -0.001 0.000 0.266 18 E C -0.809 175.473 176.600 -0.530 0.000 1.009 18 E CA -0.228 55.999 56.400 -0.288 0.000 0.902 18 E CB 0.375 29.951 29.700 -0.205 0.000 0.972 18 E HN 0.442 nan 8.360 nan 0.000 0.439 19 W N 1.929 123.095 121.300 -0.223 0.000 3.075 19 W HA 0.357 5.017 4.660 -0.000 0.000 0.334 19 W C -0.569 175.734 176.519 -0.359 0.000 1.243 19 W CA -0.709 56.546 57.345 -0.150 0.000 1.170 19 W CB 1.561 30.949 29.460 -0.120 0.000 1.452 19 W HN 0.453 nan 8.180 nan 0.000 0.572 20 H N 0.368 119.691 119.070 0.422 0.000 2.806 20 H HA 0.311 4.867 4.556 -0.001 0.000 0.367 20 H C -0.861 174.690 175.328 0.373 0.000 1.136 20 H CA -0.790 55.450 56.048 0.320 0.000 1.178 20 H CB 2.166 32.059 29.762 0.219 0.000 1.718 20 H HN 0.093 nan 8.280 nan 0.000 0.540 21 T N 3.933 118.747 114.554 0.433 0.000 2.779 21 T HA 0.082 4.432 4.350 -0.001 0.000 0.296 21 T C 1.537 176.294 174.700 0.094 0.000 0.938 21 T CA -0.238 61.986 62.100 0.206 0.000 1.119 21 T CB 0.252 69.185 68.868 0.108 0.000 0.891 21 T HN 0.351 nan 8.240 nan 0.000 0.526 22 I N 2.825 123.330 120.570 -0.108 0.000 2.899 22 I HA 0.355 4.525 4.170 -0.001 0.000 0.257 22 I C 0.781 176.803 176.117 -0.160 0.000 1.115 22 I CA 0.747 61.996 61.300 -0.085 0.000 1.451 22 I CB -0.182 37.754 38.000 -0.106 0.000 1.251 22 I HN 0.508 nan 8.210 nan 0.000 0.456 23 I N 1.364 121.727 120.570 -0.344 0.000 2.686 23 I HA 0.366 4.536 4.170 -0.001 0.000 0.295 23 I C -1.049 174.885 176.117 -0.305 0.000 1.114 23 I CA -0.462 60.672 61.300 -0.278 0.000 1.038 23 I CB 3.183 41.004 38.000 -0.299 0.000 1.238 23 I HN -0.144 nan 8.210 nan 0.000 0.420 24 L N 4.254 125.412 121.223 -0.108 0.000 2.341 24 L HA 0.933 5.273 4.340 -0.001 0.000 0.267 24 L C -0.418 176.507 176.870 0.092 0.000 1.009 24 L CA -0.635 54.183 54.840 -0.036 0.000 0.819 24 L CB 2.127 44.141 42.059 -0.075 0.000 1.323 24 L HN 0.731 nan 8.230 nan 0.000 0.425 25 A N 1.340 124.238 122.820 0.130 0.000 2.539 25 A HA 0.844 5.164 4.320 -0.001 0.000 0.296 25 A C -1.103 176.511 177.584 0.050 0.000 1.073 25 A CA -0.480 51.613 52.037 0.093 0.000 0.700 25 A CB 2.208 21.264 19.000 0.094 0.000 1.296 25 A HN 0.519 nan 8.150 nan 0.000 0.405 26 S N -0.366 115.344 115.700 0.017 0.000 2.537 26 S HA 0.469 4.939 4.470 -0.001 0.000 0.271 26 S C -0.824 173.775 174.600 -0.003 0.000 1.148 26 S CA 0.115 58.323 58.200 0.014 0.000 0.868 26 S CB 1.305 64.475 63.200 -0.051 0.000 1.115 26 S HN 0.905 nan 8.310 nan 0.000 0.461 27 D N 2.024 122.443 120.400 0.032 0.000 2.349 27 D HA 0.131 4.770 4.640 -0.001 0.000 0.224 27 D C 0.015 176.296 176.300 -0.032 0.000 1.029 27 D CA 0.365 54.374 54.000 0.015 0.000 0.879 27 D CB 0.005 40.834 40.800 0.048 0.000 0.906 27 D HN 0.340 nan 8.370 nan 0.000 0.528 28 K N 0.671 121.000 120.400 -0.119 0.000 2.687 28 K HA 0.261 4.581 4.320 -0.001 0.000 0.197 28 K C 0.537 176.987 176.600 -0.250 0.000 1.049 28 K CA -0.468 55.685 56.287 -0.224 0.000 1.030 28 K CB 1.430 33.678 32.500 -0.419 0.000 1.261 28 K HN -0.138 nan 8.250 nan 0.000 0.565 29 R N 1.839 122.255 120.500 -0.139 0.000 2.133 29 R HA -0.223 4.116 4.340 -0.001 0.000 0.247 29 R C 1.674 177.906 176.300 -0.114 0.000 1.151 29 R CA 2.327 58.364 56.100 -0.104 0.000 0.971 29 R CB 0.174 30.438 30.300 -0.059 0.000 0.866 29 R HN 0.617 nan 8.270 nan 0.000 0.447 30 E N 0.119 120.243 120.200 -0.127 0.000 2.209 30 E HA -0.204 4.146 4.350 -0.001 0.000 0.196 30 E C 1.231 177.767 176.600 -0.108 0.000 0.993 30 E CA 0.980 57.320 56.400 -0.099 0.000 0.819 30 E CB -0.014 29.632 29.700 -0.089 0.000 0.745 30 E HN 0.113 nan 8.360 nan 0.000 0.477 31 K N 1.029 121.304 120.400 -0.209 0.000 2.283 31 K HA -0.059 4.261 4.320 -0.001 0.000 0.202 31 K C 2.090 178.693 176.600 0.005 0.000 1.048 31 K CA 1.249 57.436 56.287 -0.167 0.000 0.948 31 K CB -0.166 31.977 32.500 -0.594 0.000 0.742 31 K HN 0.598 nan 8.250 nan 0.000 0.458 32 I N -2.635 117.914 120.570 -0.035 0.000 4.081 32 I HA 0.250 4.420 4.170 -0.001 0.000 0.333 32 I C 0.159 176.271 176.117 -0.009 0.000 1.413 32 I CA -0.525 60.774 61.300 -0.001 0.000 1.110 32 I CB 0.288 38.281 38.000 -0.011 0.000 1.082 32 I HN -0.191 nan 8.210 nan 0.000 0.402 33 E N 1.761 121.956 120.200 -0.008 0.000 2.405 33 E HA 0.042 4.392 4.350 -0.001 0.000 0.253 33 E C 0.236 176.852 176.600 0.026 0.000 1.257 33 E CA -0.291 56.112 56.400 0.006 0.000 0.960 33 E CB 0.716 30.413 29.700 -0.005 0.000 1.077 33 E HN 0.113 nan 8.360 nan 0.000 0.512 34 D N 0.420 120.843 120.400 0.039 0.000 2.242 34 D HA -0.227 4.413 4.640 -0.001 0.000 0.190 34 D C 0.506 176.841 176.300 0.058 0.000 1.012 34 D CA 1.823 55.858 54.000 0.057 0.000 0.875 34 D CB -0.146 40.683 40.800 0.049 0.000 0.922 34 D HN 0.313 nan 8.370 nan 0.000 0.448 35 N N -0.767 117.957 118.700 0.040 0.000 2.275 35 N HA 0.281 5.021 4.740 -0.001 0.000 0.236 35 N C 0.055 175.586 175.510 0.035 0.000 1.154 35 N CA -0.149 52.925 53.050 0.040 0.000 0.866 35 N CB 1.350 39.855 38.487 0.030 0.000 1.093 35 N HN 0.038 nan 8.380 nan 0.000 0.515 36 G N -0.262 108.560 108.800 0.037 0.000 2.442 36 G HA2 -0.010 3.950 3.960 -0.001 0.000 0.249 36 G HA3 -0.010 3.950 3.960 -0.001 0.000 0.249 36 G C 0.489 175.427 174.900 0.063 0.000 1.263 36 G CA -0.438 44.692 45.100 0.050 0.000 0.846 36 G HN 0.315 nan 8.290 nan 0.000 0.555 37 N N 0.398 119.151 118.700 0.088 0.000 2.453 37 N HA -0.054 4.686 4.740 -0.001 0.000 0.183 37 N C 0.675 176.114 175.510 -0.119 0.000 1.041 37 N CA 0.652 53.696 53.050 -0.010 0.000 0.900 37 N CB 0.008 38.427 38.487 -0.113 0.000 0.961 37 N HN 0.483 nan 8.380 nan 0.000 0.443 38 F N 0.403 120.392 119.950 0.065 0.000 2.641 38 F HA 0.216 4.743 4.527 -0.000 0.000 0.302 38 F C 0.941 176.672 175.800 -0.116 0.000 1.098 38 F CA -0.304 57.709 58.000 0.022 0.000 1.318 38 F CB 0.250 39.312 39.000 0.104 0.000 1.035 38 F HN -0.199 nan 8.300 nan 0.000 0.551 39 R N 2.119 122.597 120.500 -0.038 0.000 3.266 39 R HA 0.306 4.646 4.340 -0.001 0.000 0.224 39 R C -1.120 174.965 176.300 -0.358 0.000 1.525 39 R CA 0.047 56.035 56.100 -0.188 0.000 1.364 39 R CB -0.521 29.727 30.300 -0.086 0.000 1.276 39 R HN 0.235 nan 8.270 nan 0.000 0.660 40 L N 4.300 125.258 121.223 -0.442 0.000 2.307 40 L HA 0.433 4.773 4.340 -0.001 0.000 0.284 40 L C -0.710 175.924 176.870 -0.395 0.000 1.023 40 L CA -0.866 53.698 54.840 -0.461 0.000 0.810 40 L CB 1.443 43.010 42.059 -0.820 0.000 1.231 40 L HN 0.380 nan 8.230 nan 0.000 0.423 41 F N 3.743 123.652 119.950 -0.069 0.000 2.335 41 F HA 0.273 4.799 4.527 -0.000 0.000 0.365 41 F C 0.284 176.115 175.800 0.052 0.000 1.122 41 F CA -0.603 57.325 58.000 -0.119 0.000 1.151 41 F CB 1.044 39.653 39.000 -0.653 0.000 1.282 41 F HN 0.276 nan 8.300 nan 0.000 0.513 42 L N 3.508 124.912 121.223 0.303 0.000 2.461 42 L HA 0.149 4.488 4.340 -0.001 0.000 0.272 42 L C 0.667 177.505 176.870 -0.053 0.000 1.197 42 L CA 0.825 55.626 54.840 -0.064 0.000 0.836 42 L CB 0.615 42.541 42.059 -0.222 0.000 1.105 42 L HN 0.703 nan 8.230 nan 0.000 0.477 43 E N 1.748 121.845 120.200 -0.172 0.000 2.406 43 E HA 0.134 4.483 4.350 -0.001 0.000 0.204 43 E C -0.715 175.798 176.600 -0.145 0.000 0.820 43 E CA 0.117 56.445 56.400 -0.119 0.000 1.136 43 E CB 0.633 30.327 29.700 -0.010 0.000 1.129 43 E HN 0.751 nan 8.360 nan 0.000 0.530 44 Q N 0.187 119.894 119.800 -0.155 0.000 2.578 44 Q HA 0.501 4.841 4.340 -0.001 0.000 0.284 44 Q C -1.502 174.446 176.000 -0.087 0.000 0.960 44 Q CA -0.638 55.125 55.803 -0.065 0.000 0.809 44 Q CB 1.425 30.138 28.738 -0.043 0.000 1.462 44 Q HN -0.041 nan 8.270 nan 0.000 0.392 45 I N 1.392 121.989 120.570 0.044 0.000 2.436 45 I HA 0.361 4.530 4.170 -0.001 0.000 0.289 45 I C -1.232 174.930 176.117 0.075 0.000 1.010 45 I CA -0.829 60.473 61.300 0.003 0.000 1.098 45 I CB 1.795 39.805 38.000 0.016 0.000 1.266 45 I HN 0.681 nan 8.210 nan 0.000 0.434 46 H N 5.373 124.417 119.070 -0.045 0.000 2.551 46 H HA 0.465 5.021 4.556 -0.001 0.000 0.321 46 H C -1.049 174.271 175.328 -0.014 0.000 1.028 46 H CA -0.348 55.687 56.048 -0.023 0.000 1.215 46 H CB 1.292 31.040 29.762 -0.025 0.000 1.414 46 H HN 0.235 nan 8.280 nan 0.000 0.480 47 V N 7.411 127.180 119.914 -0.241 0.000 2.461 47 V HA 0.197 4.317 4.120 -0.001 0.000 0.275 47 V C 0.218 176.233 176.094 -0.132 0.000 1.047 47 V CA -0.234 61.987 62.300 -0.132 0.000 0.955 47 V CB 0.454 32.210 31.823 -0.111 0.000 0.988 47 V HN 0.631 nan 8.190 nan 0.000 0.471 48 L N 2.607 123.825 121.223 -0.009 0.000 2.260 48 L HA 0.498 4.837 4.340 -0.001 0.000 0.265 48 L C 1.495 178.391 176.870 0.044 0.000 1.015 48 L CA -0.700 54.156 54.840 0.027 0.000 0.826 48 L CB 1.405 43.512 42.059 0.079 0.000 1.373 48 L HN 0.523 nan 8.230 nan 0.000 0.450 49 E N 0.246 120.472 120.200 0.043 0.000 2.048 49 E HA -0.215 4.134 4.350 -0.001 0.000 0.202 49 E C 0.583 177.221 176.600 0.064 0.000 1.021 49 E CA 1.946 58.371 56.400 0.042 0.000 0.825 49 E CB 0.211 29.932 29.700 0.034 0.000 0.756 49 E HN 0.360 nan 8.360 nan 0.000 0.454 50 K N -0.637 119.810 120.400 0.078 0.000 2.592 50 K HA 0.149 4.469 4.320 -0.001 0.000 0.203 50 K C -0.944 175.744 176.600 0.146 0.000 1.070 50 K CA -0.078 56.261 56.287 0.087 0.000 1.062 50 K CB 1.497 34.026 32.500 0.048 0.000 0.814 50 K HN 0.059 nan 8.250 nan 0.000 0.502 51 S N -0.609 115.203 115.700 0.186 0.000 2.643 51 S HA 0.580 5.049 4.470 -0.001 0.000 0.270 51 S C -1.290 173.405 174.600 0.158 0.000 1.166 51 S CA -1.067 57.266 58.200 0.222 0.000 0.815 51 S CB 1.415 64.703 63.200 0.146 0.000 1.139 51 S HN 0.042 nan 8.310 nan 0.000 0.472 52 L N 1.245 122.520 121.223 0.086 0.000 2.385 52 L HA 0.669 5.008 4.340 -0.001 0.000 0.273 52 L C -1.198 175.692 176.870 0.032 0.000 0.990 52 L CA -1.063 53.771 54.840 -0.010 0.000 0.821 52 L CB 2.126 44.077 42.059 -0.180 0.000 1.279 52 L HN 0.572 nan 8.230 nan 0.000 0.412 53 V N 4.727 124.670 119.914 0.047 0.000 2.350 53 V HA 0.384 4.503 4.120 -0.001 0.000 0.276 53 V C 0.060 176.135 176.094 -0.032 0.000 1.028 53 V CA -0.327 61.996 62.300 0.039 0.000 0.860 53 V CB 1.481 33.344 31.823 0.066 0.000 0.990 53 V HN 0.483 nan 8.190 nan 0.000 0.453 54 L N 5.914 127.090 121.223 -0.080 0.000 2.296 54 L HA 0.579 4.919 4.340 -0.001 0.000 0.286 54 L C 0.025 176.718 176.870 -0.295 0.000 1.023 54 L CA -0.538 54.135 54.840 -0.280 0.000 0.812 54 L CB 1.263 43.133 42.059 -0.314 0.000 1.223 54 L HN 0.505 nan 8.230 nan 0.000 0.421 55 K N 3.986 124.146 120.400 -0.399 0.000 2.307 55 K HA 0.670 4.990 4.320 -0.001 0.000 0.263 55 K C -1.267 175.125 176.600 -0.345 0.000 0.973 55 K CA -0.354 55.797 56.287 -0.227 0.000 0.846 55 K CB 1.677 34.108 32.500 -0.115 0.000 1.100 55 K HN 0.231 nan 8.250 nan 0.000 0.438 56 F N 0.990 120.919 119.950 -0.035 0.000 2.664 56 F HA 0.416 4.943 4.527 -0.001 0.000 0.329 56 F C 0.441 176.289 175.800 0.080 0.000 1.090 56 F CA -0.885 57.097 58.000 -0.030 0.000 0.978 56 F CB 1.587 40.513 39.000 -0.124 0.000 1.378 56 F HN 0.504 nan 8.300 nan 0.000 0.495 57 H N -1.644 117.629 119.070 0.338 0.000 2.895 57 H HA 0.699 5.254 4.556 -0.000 0.000 0.373 57 H C -1.640 173.861 175.328 0.289 0.000 1.174 57 H CA -0.907 55.278 56.048 0.228 0.000 1.144 57 H CB 1.643 31.496 29.762 0.152 0.000 1.793 57 H HN 0.622 nan 8.280 nan 0.000 0.551 58 T N -0.289 114.470 114.554 0.342 0.000 2.942 58 T HA 0.623 4.973 4.350 -0.001 0.000 0.289 58 T C -0.358 174.535 174.700 0.322 0.000 1.044 58 T CA -0.818 61.460 62.100 0.296 0.000 1.023 58 T CB 1.840 70.794 68.868 0.144 0.000 1.123 58 T HN 0.421 nan 8.240 nan 0.000 0.512 59 V N 1.619 121.708 119.914 0.292 0.000 2.735 59 V HA 0.898 5.018 4.120 -0.001 0.000 0.310 59 V C -0.979 175.194 176.094 0.132 0.000 1.061 59 V CA -1.129 61.282 62.300 0.186 0.000 0.913 59 V CB 1.869 33.783 31.823 0.153 0.000 1.005 59 V HN 1.191 nan 8.190 nan 0.000 0.428 60 R N 0.980 121.530 120.500 0.084 0.000 2.560 60 R HA 0.592 4.932 4.340 -0.001 0.000 0.267 60 R C -0.909 175.416 176.300 0.041 0.000 1.150 60 R CA -0.774 55.364 56.100 0.062 0.000 0.997 60 R CB 0.025 30.359 30.300 0.057 0.000 1.250 60 R HN 0.511 nan 8.270 nan 0.000 0.433 61 D N 2.243 122.664 120.400 0.035 0.000 2.701 61 D HA -0.213 4.427 4.640 -0.001 0.000 0.235 61 D C -0.639 175.671 176.300 0.016 0.000 1.155 61 D CA 1.831 55.845 54.000 0.023 0.000 0.649 61 D CB -0.728 40.084 40.800 0.019 0.000 1.050 61 D HN 0.934 nan 8.370 nan 0.000 0.425 62 E N -2.096 118.115 120.200 0.017 0.000 2.971 62 E HA -0.307 4.042 4.350 -0.001 0.000 0.278 62 E C 0.122 176.719 176.600 -0.005 0.000 1.009 62 E CA 1.104 57.505 56.400 0.003 0.000 0.862 62 E CB -0.802 28.896 29.700 -0.003 0.000 1.436 62 E HN 0.671 nan 8.360 nan 0.000 0.434 63 E N 0.156 120.360 120.200 0.008 0.000 2.199 63 E HA 0.342 4.692 4.350 -0.001 0.000 0.265 63 E C -0.859 175.749 176.600 0.014 0.000 0.882 63 E CA -0.706 55.695 56.400 0.002 0.000 0.759 63 E CB 1.179 30.884 29.700 0.009 0.000 1.148 63 E HN 0.170 nan 8.360 nan 0.000 0.412 64 c N 2.799 121.390 118.600 -0.015 0.000 2.536 64 c HA 0.559 5.129 4.570 -0.001 0.000 0.396 64 c C 0.134 174.240 174.090 0.027 0.000 1.279 64 c CA -0.236 56.090 56.329 -0.005 0.000 2.148 64 c CB 0.519 42.932 42.510 -0.161 0.000 2.584 64 c HN 0.613 nan 8.230 nan 0.000 0.579 65 S N 2.404 118.160 115.700 0.094 0.000 2.557 65 S HA 0.380 4.850 4.470 -0.001 0.000 0.291 65 S C -0.819 173.864 174.600 0.138 0.000 1.116 65 S CA -0.482 57.773 58.200 0.090 0.000 0.992 65 S CB 0.679 63.929 63.200 0.083 0.000 1.028 65 S HN 0.759 nan 8.310 nan 0.000 0.484 66 E N 2.883 123.147 120.200 0.107 0.000 2.343 66 E HA 0.518 4.868 4.350 -0.001 0.000 0.269 66 E C -0.380 176.288 176.600 0.114 0.000 1.047 66 E CA -0.395 56.083 56.400 0.129 0.000 0.874 66 E CB 1.409 31.160 29.700 0.086 0.000 1.033 66 E HN 0.687 nan 8.360 nan 0.000 0.409 67 L N -1.736 119.568 121.223 0.135 0.000 2.513 67 L HA 0.620 4.960 4.340 -0.001 0.000 0.261 67 L C -0.725 176.229 176.870 0.141 0.000 0.945 67 L CA -0.695 54.211 54.840 0.109 0.000 0.848 67 L CB 2.251 44.351 42.059 0.068 0.000 1.334 67 L HN 0.140 nan 8.230 nan 0.000 0.407 68 S N 3.072 118.833 115.700 0.102 0.000 2.566 68 S HA 0.877 5.347 4.470 -0.001 0.000 0.298 68 S C -0.644 174.013 174.600 0.096 0.000 1.083 68 S CA -0.709 57.547 58.200 0.094 0.000 0.978 68 S CB 1.832 65.061 63.200 0.048 0.000 1.073 68 S HN 0.701 nan 8.310 nan 0.000 0.491 69 M N 1.942 121.605 119.600 0.104 0.000 2.484 69 M HA 0.489 4.968 4.480 -0.001 0.000 0.289 69 M C -1.676 174.682 176.300 0.096 0.000 1.206 69 M CA -0.696 54.667 55.300 0.105 0.000 0.892 69 M CB 2.304 34.979 32.600 0.125 0.000 1.712 69 M HN 0.305 nan 8.290 nan 0.000 0.462 70 V N 1.893 121.871 119.914 0.107 0.000 2.384 70 V HA 0.729 4.848 4.120 -0.001 0.000 0.287 70 V C -0.335 175.845 176.094 0.144 0.000 1.020 70 V CA -0.736 61.628 62.300 0.108 0.000 0.850 70 V CB 1.393 33.274 31.823 0.096 0.000 0.987 70 V HN 0.888 nan 8.190 nan 0.000 0.436 71 A N 3.979 126.898 122.820 0.165 0.000 2.276 71 A HA 0.681 5.001 4.320 -0.001 0.000 0.316 71 A C -0.444 177.292 177.584 0.254 0.000 1.229 71 A CA -0.612 51.558 52.037 0.222 0.000 0.851 71 A CB 0.386 19.575 19.000 0.314 0.000 1.165 71 A HN 0.755 nan 8.150 nan 0.000 0.513 72 D N 2.033 122.559 120.400 0.211 0.000 2.193 72 D HA 0.265 4.905 4.640 -0.001 0.000 0.249 72 D C -0.236 176.104 176.300 0.068 0.000 1.034 72 D CA -0.157 53.945 54.000 0.171 0.000 0.902 72 D CB 1.401 42.261 40.800 0.100 0.000 1.182 72 D HN 0.471 nan 8.370 nan 0.000 0.436 73 K N 0.511 120.870 120.400 -0.068 0.000 2.355 73 K HA 0.179 4.499 4.320 -0.001 0.000 0.270 73 K C 0.878 177.334 176.600 -0.241 0.000 1.003 73 K CA -0.062 55.967 56.287 -0.431 0.000 0.957 73 K CB 0.563 32.866 32.500 -0.329 0.000 0.939 73 K HN 0.467 nan 8.250 nan 0.000 0.482 74 T N -1.768 112.617 114.554 -0.281 0.000 2.876 74 T HA 0.161 4.511 4.350 -0.001 0.000 0.277 74 T C 0.931 175.557 174.700 -0.123 0.000 0.997 74 T CA -0.772 61.246 62.100 -0.138 0.000 0.966 74 T CB 0.800 69.605 68.868 -0.104 0.000 1.312 74 T HN 0.563 nan 8.240 nan 0.000 0.598 75 E N 0.342 120.499 120.200 -0.072 0.000 2.418 75 E HA 0.006 4.356 4.350 -0.001 0.000 0.197 75 E C 0.286 176.847 176.600 -0.066 0.000 1.026 75 E CA 0.421 56.786 56.400 -0.058 0.000 0.862 75 E CB -0.013 29.667 29.700 -0.033 0.000 0.799 75 E HN 0.563 nan 8.360 nan 0.000 0.518 76 K N 0.782 121.132 120.400 -0.083 0.000 2.211 76 K HA 0.576 4.895 4.320 -0.001 0.000 0.275 76 K C -0.415 176.117 176.600 -0.113 0.000 1.024 76 K CA -0.622 55.618 56.287 -0.078 0.000 0.887 76 K CB 1.720 34.183 32.500 -0.061 0.000 1.084 76 K HN -0.205 nan 8.250 nan 0.000 0.463 77 A N 2.413 125.183 122.820 -0.082 0.000 2.540 77 A HA 0.383 4.702 4.320 -0.001 0.000 0.239 77 A C 1.385 178.911 177.584 -0.097 0.000 1.061 77 A CA 0.687 52.676 52.037 -0.079 0.000 0.758 77 A CB -0.844 18.143 19.000 -0.022 0.000 0.991 77 A HN 1.287 nan 8.150 nan 0.000 0.502 78 G N 0.868 109.597 108.800 -0.118 0.000 2.176 78 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.253 78 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.253 78 G C 0.127 174.940 174.900 -0.145 0.000 0.979 78 G CA 0.626 45.656 45.100 -0.117 0.000 0.641 78 G HN 1.125 nan 8.290 nan 0.000 0.530 79 E N -0.385 119.648 120.200 -0.280 0.000 2.195 79 E HA 0.705 5.055 4.350 -0.001 0.000 0.271 79 E C -0.997 175.253 176.600 -0.583 0.000 0.923 79 E CA -0.990 55.234 56.400 -0.293 0.000 0.790 79 E CB 1.060 30.647 29.700 -0.190 0.000 1.155 79 E HN 0.217 nan 8.360 nan 0.000 0.402 80 Y N 0.538 120.489 120.300 -0.581 0.000 2.576 80 Y HA 0.370 4.920 4.550 -0.000 0.000 0.346 80 Y C -0.061 175.487 175.900 -0.586 0.000 1.018 80 Y CA -0.657 57.065 58.100 -0.630 0.000 1.050 80 Y CB 2.341 40.214 38.460 -0.978 0.000 1.280 80 Y HN 0.533 nan 8.280 nan 0.000 0.474 81 S N 0.821 116.435 115.700 -0.144 0.000 2.568 81 S HA 0.895 5.364 4.470 -0.001 0.000 0.293 81 S C -1.513 173.112 174.600 0.042 0.000 1.089 81 S CA -0.757 57.375 58.200 -0.114 0.000 0.945 81 S CB 1.929 65.126 63.200 -0.003 0.000 1.077 81 S HN 0.766 nan 8.310 nan 0.000 0.485 82 V N 1.100 121.032 119.914 0.029 0.000 3.000 82 V HA 0.585 4.705 4.120 -0.001 0.000 0.300 82 V C -1.058 175.124 176.094 0.148 0.000 1.251 82 V CA -0.271 62.116 62.300 0.144 0.000 0.972 82 V CB 2.268 34.224 31.823 0.220 0.000 1.065 82 V HN 1.122 nan 8.190 nan 0.000 0.431 83 T N 6.505 121.182 114.554 0.205 0.000 2.743 83 T HA 0.610 4.959 4.350 -0.001 0.000 0.293 83 T C -1.388 173.459 174.700 0.245 0.000 0.945 83 T CA 0.216 62.452 62.100 0.226 0.000 1.030 83 T CB 0.279 69.270 68.868 0.205 0.000 0.912 83 T HN 0.798 nan 8.240 nan 0.000 0.483 84 Y N 3.115 123.459 120.300 0.072 0.000 2.262 84 Y HA 0.275 4.825 4.550 -0.001 0.000 0.317 84 Y C -0.389 175.535 175.900 0.039 0.000 1.230 84 Y CA -1.136 56.964 58.100 0.000 0.000 1.166 84 Y CB 0.800 39.208 38.460 -0.088 0.000 1.254 84 Y HN 0.686 nan 8.280 nan 0.000 0.405 85 D N 3.901 123.992 120.400 -0.515 0.000 2.686 85 D HA 0.052 4.692 4.640 -0.001 0.000 0.235 85 D C 0.305 176.639 176.300 0.056 0.000 1.160 85 D CA 2.925 56.749 54.000 -0.293 0.000 0.645 85 D CB -0.936 39.586 40.800 -0.462 0.000 1.039 85 D HN 1.633 nan 8.370 nan 0.000 0.423 86 G N -0.819 108.024 108.800 0.072 0.000 2.362 86 G HA2 0.114 4.073 3.960 -0.001 0.000 0.517 86 G HA3 0.114 4.073 3.960 -0.001 0.000 0.517 86 G C -0.987 174.041 174.900 0.214 0.000 1.256 86 G CA -0.466 44.721 45.100 0.144 0.000 1.027 86 G HN 0.645 nan 8.290 nan 0.000 0.491 87 F N 2.560 122.542 119.950 0.053 0.000 2.415 87 F HA 0.709 5.236 4.527 -0.001 0.000 0.348 87 F C -0.071 175.758 175.800 0.048 0.000 1.119 87 F CA -1.229 56.804 58.000 0.055 0.000 1.069 87 F CB 1.079 40.096 39.000 0.027 0.000 1.124 87 F HN 0.502 nan 8.300 nan 0.000 0.472 88 N N 3.226 121.565 118.700 -0.602 0.000 2.269 88 N HA 0.442 5.182 4.740 -0.001 0.000 0.304 88 N C -1.212 173.910 175.510 -0.645 0.000 1.072 88 N CA -0.503 52.264 53.050 -0.472 0.000 0.802 88 N CB 2.210 40.663 38.487 -0.058 0.000 1.348 88 N HN 0.642 nan 8.380 nan 0.000 0.484 89 T N -1.461 112.855 114.554 -0.396 0.000 2.876 89 T HA 0.796 5.145 4.350 -0.001 0.000 0.289 89 T C -0.625 174.056 174.700 -0.032 0.000 1.014 89 T CA -0.759 61.181 62.100 -0.267 0.000 0.986 89 T CB 0.961 69.697 68.868 -0.220 0.000 1.021 89 T HN 0.450 nan 8.240 nan 0.000 0.458 90 F N -0.797 119.121 119.950 -0.053 0.000 2.662 90 F HA 0.879 5.405 4.527 -0.001 0.000 0.312 90 F C -0.549 175.287 175.800 0.059 0.000 1.113 90 F CA -0.950 57.038 58.000 -0.019 0.000 0.951 90 F CB 1.462 40.441 39.000 -0.034 0.000 1.344 90 F HN 0.916 nan 8.300 nan 0.000 0.462 91 T N -1.107 113.634 114.554 0.311 0.000 2.838 91 T HA 0.744 5.093 4.350 -0.001 0.000 0.292 91 T C -1.149 173.685 174.700 0.223 0.000 1.113 91 T CA -0.843 61.370 62.100 0.189 0.000 1.008 91 T CB 1.942 70.853 68.868 0.071 0.000 1.259 91 T HN 0.758 nan 8.240 nan 0.000 0.520 92 I N 2.524 123.129 120.570 0.059 0.000 2.460 92 I HA 0.303 4.473 4.170 -0.001 0.000 0.277 92 I C -1.670 174.421 176.117 -0.043 0.000 1.057 92 I CA -2.623 58.684 61.300 0.012 0.000 1.179 92 I CB 2.207 40.169 38.000 -0.063 0.000 1.329 92 I HN 0.512 nan 8.210 nan 0.000 0.478 93 P HA -0.108 nan 4.420 nan 0.000 0.220 93 P C 0.262 177.589 177.300 0.045 0.000 1.148 93 P CA 1.154 64.272 63.100 0.029 0.000 0.803 93 P CB 0.371 32.108 31.700 0.061 0.000 0.782 94 K N -1.230 119.224 120.400 0.090 0.000 2.571 94 K HA 0.529 4.848 4.320 -0.001 0.000 0.252 94 K C -1.527 175.144 176.600 0.119 0.000 0.956 94 K CA -0.404 55.968 56.287 0.141 0.000 0.822 94 K CB 1.469 34.135 32.500 0.277 0.000 1.286 94 K HN -0.208 nan 8.250 nan 0.000 0.439 95 T N 1.101 115.561 114.554 -0.156 0.000 2.894 95 T HA 0.380 4.729 4.350 -0.001 0.000 0.309 95 T C -1.061 173.150 174.700 -0.813 0.000 1.208 95 T CA -0.486 61.277 62.100 -0.562 0.000 1.016 95 T CB 0.902 69.549 68.868 -0.369 0.000 1.192 95 T HN 0.647 nan 8.240 nan 0.000 0.491 96 D N 1.542 121.300 120.400 -1.070 0.000 2.440 96 D HA 0.109 4.749 4.640 -0.001 0.000 0.216 96 D C 0.630 176.798 176.300 -0.220 0.000 1.150 96 D CA -0.150 53.511 54.000 -0.564 0.000 0.832 96 D CB -0.318 40.265 40.800 -0.363 0.000 0.992 96 D HN 0.659 nan 8.370 nan 0.000 0.502 97 Y N 0.305 120.570 120.300 -0.058 0.000 2.902 97 Y HA -0.340 4.210 4.550 -0.001 0.000 0.486 97 Y C 1.284 177.233 175.900 0.083 0.000 1.163 97 Y CA 1.646 59.811 58.100 0.108 0.000 2.765 97 Y CB -1.663 36.819 38.460 0.037 0.000 0.870 97 Y HN 0.176 nan 8.280 nan 0.000 0.536 98 D N -0.571 119.925 120.400 0.161 0.000 2.346 98 D HA 0.065 4.705 4.640 -0.001 0.000 0.206 98 D C 1.452 177.766 176.300 0.025 0.000 1.001 98 D CA 0.947 54.976 54.000 0.049 0.000 0.871 98 D CB -0.004 40.829 40.800 0.055 0.000 0.943 98 D HN 0.589 nan 8.370 nan 0.000 0.518 99 N N -0.701 118.058 118.700 0.098 0.000 2.663 99 N HA 0.068 4.808 4.740 -0.001 0.000 0.250 99 N C 0.132 175.881 175.510 0.399 0.000 1.043 99 N CA 0.142 53.309 53.050 0.195 0.000 0.929 99 N CB 1.389 40.045 38.487 0.281 0.000 1.665 99 N HN 0.132 nan 8.380 nan 0.000 0.484 100 F N 0.292 120.452 119.950 0.349 0.000 2.620 100 F HA 0.776 5.302 4.527 -0.001 0.000 0.320 100 F C -1.268 174.692 175.800 0.267 0.000 1.069 100 F CA -1.138 57.084 58.000 0.370 0.000 0.953 100 F CB 1.543 40.640 39.000 0.162 0.000 1.322 100 F HN -0.212 nan 8.300 nan 0.000 0.479 101 L N 3.154 124.514 121.223 0.229 0.000 2.470 101 L HA 0.598 4.938 4.340 -0.001 0.000 0.268 101 L C -1.797 175.175 176.870 0.170 0.000 0.964 101 L CA -0.696 54.098 54.840 -0.077 0.000 0.839 101 L CB 2.022 43.621 42.059 -0.767 0.000 1.276 101 L HN 0.852 nan 8.230 nan 0.000 0.403 102 M N 4.808 124.549 119.600 0.234 0.000 2.243 102 M HA 0.669 5.149 4.480 -0.001 0.000 0.324 102 M C -0.445 175.978 176.300 0.206 0.000 1.031 102 M CA -0.414 55.047 55.300 0.269 0.000 0.949 102 M CB 1.935 34.758 32.600 0.373 0.000 1.615 102 M HN 0.658 nan 8.290 nan 0.000 0.430 103 A N 2.216 125.175 122.820 0.231 0.000 2.355 103 A HA 0.679 4.998 4.320 -0.001 0.000 0.324 103 A C -1.487 176.207 177.584 0.184 0.000 1.117 103 A CA -0.556 51.585 52.037 0.173 0.000 0.785 103 A CB 1.070 20.123 19.000 0.088 0.000 1.254 103 A HN 0.904 nan 8.150 nan 0.000 0.453 104 H N 2.294 121.394 119.070 0.051 0.000 2.609 104 H HA 0.649 5.204 4.556 -0.000 0.000 0.344 104 H C -2.084 173.266 175.328 0.036 0.000 1.040 104 H CA -0.387 55.638 56.048 -0.038 0.000 1.216 104 H CB 1.360 31.012 29.762 -0.184 0.000 1.529 104 H HN 0.676 nan 8.280 nan 0.000 0.519 105 L N 6.218 127.140 121.223 -0.503 0.000 2.381 105 L HA 0.464 4.804 4.340 -0.001 0.000 0.268 105 L C -1.559 175.008 176.870 -0.505 0.000 0.997 105 L CA -0.842 53.810 54.840 -0.313 0.000 0.818 105 L CB 1.654 43.631 42.059 -0.136 0.000 1.310 105 L HN 0.523 nan 8.230 nan 0.000 0.416 106 I N 4.346 124.705 120.570 -0.351 0.000 2.389 106 I HA 0.351 4.521 4.170 -0.001 0.000 0.288 106 I C -0.449 175.417 176.117 -0.419 0.000 0.999 106 I CA -0.343 60.737 61.300 -0.367 0.000 1.129 106 I CB 1.399 39.286 38.000 -0.188 0.000 1.288 106 I HN 0.672 nan 8.210 nan 0.000 0.444 107 N N 5.857 124.142 118.700 -0.693 0.000 2.405 107 N HA 0.349 5.088 4.740 -0.001 0.000 0.299 107 N C -0.999 174.287 175.510 -0.374 0.000 1.075 107 N CA -0.224 52.442 53.050 -0.640 0.000 0.884 107 N CB 1.952 39.689 38.487 -1.250 0.000 1.194 107 N HN 0.549 nan 8.380 nan 0.000 0.491 108 E N 1.749 121.884 120.200 -0.108 0.000 2.241 108 E HA 0.266 4.616 4.350 -0.001 0.000 0.263 108 E C -1.202 175.448 176.600 0.084 0.000 0.882 108 E CA -0.712 55.701 56.400 0.022 0.000 0.769 108 E CB 1.976 31.753 29.700 0.127 0.000 1.185 108 E HN 0.561 nan 8.360 nan 0.000 0.415 109 K N 2.510 122.959 120.400 0.081 0.000 2.525 109 K HA 0.302 4.622 4.320 -0.001 0.000 0.254 109 K C -0.995 175.650 176.600 0.075 0.000 0.934 109 K CA -0.649 55.694 56.287 0.094 0.000 0.802 109 K CB 1.354 33.929 32.500 0.125 0.000 1.295 109 K HN 0.226 nan 8.250 nan 0.000 0.433 110 D N 2.508 122.942 120.400 0.058 0.000 2.751 110 D HA -0.200 4.439 4.640 -0.001 0.000 0.233 110 D C 0.841 177.164 176.300 0.038 0.000 1.149 110 D CA 2.213 56.238 54.000 0.042 0.000 0.682 110 D CB -1.232 39.593 40.800 0.042 0.000 1.068 110 D HN 1.217 nan 8.370 nan 0.000 0.429 111 G N -0.788 108.035 108.800 0.038 0.000 2.179 111 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.260 111 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.260 111 G C 0.242 175.164 174.900 0.037 0.000 0.977 111 G CA 0.824 45.943 45.100 0.032 0.000 0.641 111 G HN 0.527 nan 8.290 nan 0.000 0.533 112 E N -0.842 119.387 120.200 0.049 0.000 2.405 112 E HA 0.740 5.090 4.350 -0.001 0.000 0.249 112 E C -0.326 176.308 176.600 0.057 0.000 1.028 112 E CA -0.264 56.169 56.400 0.056 0.000 0.897 112 E CB 1.871 31.614 29.700 0.072 0.000 1.262 112 E HN 0.121 nan 8.360 nan 0.000 0.442 113 T N 0.047 114.640 114.554 0.066 0.000 2.853 113 T HA 0.599 4.949 4.350 -0.001 0.000 0.311 113 T C -2.009 172.751 174.700 0.101 0.000 1.307 113 T CA -0.699 61.412 62.100 0.019 0.000 1.019 113 T CB 0.772 69.636 68.868 -0.007 0.000 1.264 113 T HN 0.461 nan 8.240 nan 0.000 0.497 114 F N 0.263 120.161 119.950 -0.087 0.000 2.713 114 F HA 0.732 5.259 4.527 -0.001 0.000 0.311 114 F C -1.390 174.322 175.800 -0.147 0.000 1.141 114 F CA -1.135 56.798 58.000 -0.112 0.000 0.939 114 F CB 1.270 40.180 39.000 -0.149 0.000 1.325 114 F HN 0.496 nan 8.300 nan 0.000 0.453 115 Q N 2.834 122.689 119.800 0.091 0.000 2.245 115 Q HA 0.630 4.970 4.340 -0.001 0.000 0.256 115 Q C -1.586 174.444 176.000 0.050 0.000 0.942 115 Q CA -1.143 54.619 55.803 -0.067 0.000 0.896 115 Q CB 2.693 31.457 28.738 0.044 0.000 1.272 115 Q HN 0.681 nan 8.270 nan 0.000 0.442 116 L N 3.216 124.359 121.223 -0.133 0.000 2.386 116 L HA 0.614 4.954 4.340 -0.001 0.000 0.271 116 L C -1.524 175.308 176.870 -0.063 0.000 0.993 116 L CA -0.519 54.312 54.840 -0.015 0.000 0.819 116 L CB 1.908 43.974 42.059 0.011 0.000 1.294 116 L HN 0.797 nan 8.230 nan 0.000 0.414 117 M N 3.525 123.156 119.600 0.051 0.000 2.464 117 M HA 0.614 5.093 4.480 -0.001 0.000 0.308 117 M C -0.061 176.392 176.300 0.255 0.000 1.127 117 M CA -0.631 54.752 55.300 0.139 0.000 0.913 117 M CB 2.318 34.966 32.600 0.081 0.000 1.689 117 M HN 0.737 nan 8.290 nan 0.000 0.445 118 G N 1.966 110.897 108.800 0.218 0.000 2.591 118 G HA2 0.709 4.668 3.960 -0.001 0.000 0.306 118 G HA3 0.709 4.668 3.960 -0.001 0.000 0.306 118 G C -2.301 172.267 174.900 -0.554 0.000 1.334 118 G CA -0.499 44.493 45.100 -0.180 0.000 0.981 118 G HN 0.567 nan 8.290 nan 0.000 0.491 119 L N 1.664 122.172 121.223 -1.192 0.000 2.319 119 L HA 0.744 5.084 4.340 -0.001 0.000 0.281 119 L C -1.571 174.749 176.870 -0.917 0.000 1.005 119 L CA -1.130 53.055 54.840 -1.091 0.000 0.828 119 L CB 0.726 41.869 42.059 -1.527 0.000 1.227 119 L HN 0.488 nan 8.230 nan 0.000 0.415 120 Y N 2.984 123.213 120.300 -0.118 0.000 2.468 120 Y HA 0.825 5.374 4.550 -0.001 0.000 0.342 120 Y C 0.713 176.810 175.900 0.328 0.000 1.021 120 Y CA -0.596 57.534 58.100 0.049 0.000 1.079 120 Y CB 2.321 40.705 38.460 -0.126 0.000 1.226 120 Y HN 0.687 nan 8.280 nan 0.000 0.460 121 G N 1.351 110.509 108.800 0.596 0.000 2.519 121 G HA2 0.389 4.349 3.960 -0.001 0.000 0.307 121 G HA3 0.389 4.349 3.960 -0.001 0.000 0.307 121 G C 0.085 175.273 174.900 0.479 0.000 1.266 121 G CA -0.812 44.618 45.100 0.550 0.000 0.970 121 G HN 0.487 nan 8.290 nan 0.000 0.481 122 R N 0.024 120.600 120.500 0.128 0.000 2.115 122 R HA 0.036 4.375 4.340 -0.001 0.000 0.230 122 R C 0.802 177.158 176.300 0.092 0.000 1.111 122 R CA 0.858 56.853 56.100 -0.176 0.000 0.976 122 R CB -0.030 30.085 30.300 -0.308 0.000 0.870 122 R HN 0.681 nan 8.270 nan 0.000 0.445 123 E N -0.435 119.821 120.200 0.094 0.000 2.254 123 E HA 0.181 4.531 4.350 -0.001 0.000 0.258 123 E C -2.004 174.510 176.600 -0.143 0.000 1.033 123 E CA -2.036 54.351 56.400 -0.022 0.000 0.893 123 E CB 0.803 30.484 29.700 -0.032 0.000 1.204 123 E HN -0.179 nan 8.360 nan 0.000 0.425 124 P HA 0.001 nan 4.420 nan 0.000 0.239 124 P C -0.716 176.536 177.300 -0.080 0.000 1.184 124 P CA 1.067 63.947 63.100 -0.366 0.000 0.760 124 P CB 0.296 31.778 31.700 -0.363 0.000 0.884 125 D N -2.026 118.353 120.400 -0.033 0.000 2.643 125 D HA 0.479 5.118 4.640 -0.001 0.000 0.283 125 D C -1.312 175.006 176.300 0.030 0.000 1.242 125 D CA -0.493 53.510 54.000 0.005 0.000 0.863 125 D CB 1.112 41.908 40.800 -0.006 0.000 1.382 125 D HN -0.247 nan 8.370 nan 0.000 0.444 126 L N 0.304 121.544 121.223 0.027 0.000 2.359 126 L HA 0.500 4.840 4.340 -0.001 0.000 0.256 126 L C 0.229 177.111 176.870 0.020 0.000 1.026 126 L CA -0.986 53.878 54.840 0.040 0.000 0.828 126 L CB 2.012 44.096 42.059 0.041 0.000 1.406 126 L HN 0.513 nan 8.230 nan 0.000 0.413 127 S N -0.835 114.880 115.700 0.024 0.000 2.584 127 S HA 0.038 4.507 4.470 -0.001 0.000 0.270 127 S C 1.150 175.749 174.600 -0.001 0.000 1.346 127 S CA -0.009 58.200 58.200 0.014 0.000 1.018 127 S CB 1.289 64.501 63.200 0.021 0.000 0.899 127 S HN 0.754 nan 8.310 nan 0.000 0.542 128 S N 0.876 116.577 115.700 0.001 0.000 2.399 128 S HA -0.167 4.303 4.470 -0.001 0.000 0.231 128 S C 1.091 175.686 174.600 -0.008 0.000 1.022 128 S CA 1.243 59.443 58.200 -0.001 0.000 0.983 128 S CB -0.785 62.416 63.200 0.003 0.000 0.803 128 S HN 0.770 nan 8.310 nan 0.000 0.480 129 D N 1.876 122.270 120.400 -0.010 0.000 2.097 129 D HA -0.026 4.614 4.640 -0.001 0.000 0.195 129 D C 1.956 178.224 176.300 -0.052 0.000 0.989 129 D CA 0.971 54.959 54.000 -0.020 0.000 0.827 129 D CB -0.297 40.497 40.800 -0.010 0.000 0.966 129 D HN 0.332 nan 8.370 nan 0.000 0.456 130 I N 1.081 121.606 120.570 -0.076 0.000 2.315 130 I HA -0.178 3.991 4.170 -0.001 0.000 0.248 130 I C 2.091 178.135 176.117 -0.121 0.000 1.117 130 I CA 1.026 62.219 61.300 -0.180 0.000 1.404 130 I CB -0.714 37.166 38.000 -0.199 0.000 1.071 130 I HN 0.039 nan 8.210 nan 0.000 0.419 131 K N 0.361 120.732 120.400 -0.050 0.000 2.097 131 K HA -0.225 4.094 4.320 -0.001 0.000 0.206 131 K C 2.010 178.645 176.600 0.058 0.000 1.049 131 K CA 1.288 57.581 56.287 0.010 0.000 0.933 131 K CB -0.052 32.451 32.500 0.006 0.000 0.717 131 K HN 0.127 nan 8.250 nan 0.000 0.442 132 E N 1.424 121.631 120.200 0.012 0.000 2.106 132 E HA -0.124 4.226 4.350 -0.001 0.000 0.192 132 E C 1.757 178.355 176.600 -0.002 0.000 0.984 132 E CA 1.305 57.710 56.400 0.008 0.000 0.806 132 E CB 0.091 29.788 29.700 -0.006 0.000 0.750 132 E HN 0.141 nan 8.360 nan 0.000 0.458 133 R N -0.884 119.598 120.500 -0.029 0.000 2.096 133 R HA -0.101 4.238 4.340 -0.001 0.000 0.235 133 R C 2.217 178.514 176.300 -0.005 0.000 1.127 133 R CA 1.293 57.364 56.100 -0.049 0.000 0.968 133 R CB -0.486 29.736 30.300 -0.130 0.000 0.861 133 R HN 0.242 nan 8.270 nan 0.000 0.440 134 F N 1.447 121.318 119.950 -0.133 0.000 2.146 134 F HA -0.093 4.434 4.527 -0.000 0.000 0.298 134 F C 2.262 178.032 175.800 -0.050 0.000 1.096 134 F CA 1.175 59.119 58.000 -0.094 0.000 1.275 134 F CB -0.377 38.560 39.000 -0.106 0.000 1.008 134 F HN -0.037 nan 8.300 nan 0.000 0.480 135 A N 0.031 122.820 122.820 -0.052 0.000 1.940 135 A HA -0.207 4.113 4.320 -0.001 0.000 0.219 135 A C 2.141 179.637 177.584 -0.148 0.000 1.176 135 A CA 1.653 53.614 52.037 -0.126 0.000 0.631 135 A CB -0.682 18.306 19.000 -0.020 0.000 0.814 135 A HN 0.498 nan 8.150 nan 0.000 0.446 136 Q N -0.975 118.766 119.800 -0.099 0.000 2.119 136 Q HA -0.128 4.211 4.340 -0.001 0.000 0.201 136 Q C 2.109 178.051 176.000 -0.096 0.000 0.972 136 Q CA 1.355 57.110 55.803 -0.080 0.000 0.847 136 Q CB -0.607 28.101 28.738 -0.050 0.000 0.903 136 Q HN 0.615 nan 8.270 nan 0.000 0.433 137 L N 0.312 121.459 121.223 -0.126 0.000 2.083 137 L HA -0.131 4.208 4.340 -0.001 0.000 0.209 137 L C 2.247 179.065 176.870 -0.085 0.000 1.083 137 L CA 1.532 56.322 54.840 -0.084 0.000 0.752 137 L CB -0.610 41.398 42.059 -0.085 0.000 0.899 137 L HN 0.151 nan 8.230 nan 0.000 0.433 138 C N -0.286 118.839 119.300 -0.293 0.000 2.429 138 C HA -0.167 4.293 4.460 -0.001 0.000 0.277 138 C C 2.709 177.652 174.990 -0.079 0.000 1.262 138 C CA 1.097 59.971 59.018 -0.240 0.000 1.733 138 C CB -0.884 26.624 27.740 -0.387 0.000 2.010 138 C HN 0.695 nan 8.230 nan 0.000 0.483 139 E N 1.017 121.162 120.200 -0.092 0.000 2.118 139 E HA -0.244 4.106 4.350 -0.001 0.000 0.195 139 E C 1.794 178.358 176.600 -0.059 0.000 0.992 139 E CA 1.337 57.701 56.400 -0.061 0.000 0.804 139 E CB -0.157 29.506 29.700 -0.062 0.000 0.741 139 E HN 0.654 nan 8.360 nan 0.000 0.458 140 E N -0.768 119.388 120.200 -0.073 0.000 2.338 140 E HA -0.130 4.220 4.350 -0.001 0.000 0.197 140 E C 1.165 177.594 176.600 -0.285 0.000 1.007 140 E CA 0.547 56.853 56.400 -0.158 0.000 0.849 140 E CB 0.052 29.647 29.700 -0.175 0.000 0.774 140 E HN 0.436 nan 8.360 nan 0.000 0.506 141 H N -1.070 117.944 119.070 -0.094 0.000 2.542 141 H HA 0.182 4.738 4.556 -0.000 0.000 0.283 141 H C 0.942 176.250 175.328 -0.035 0.000 1.059 141 H CA 0.553 56.557 56.048 -0.074 0.000 1.162 141 H CB 1.185 30.903 29.762 -0.074 0.000 1.539 141 H HN 0.267 nan 8.280 nan 0.000 0.543 142 G N 1.802 110.614 108.800 0.020 0.000 2.160 142 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.244 142 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.244 142 G C 0.082 174.994 174.900 0.020 0.000 1.022 142 G CA 0.014 45.121 45.100 0.011 0.000 0.741 142 G HN 0.345 nan 8.290 nan 0.000 0.508 143 I N 0.969 121.548 120.570 0.015 0.000 2.330 143 I HA 0.374 4.543 4.170 -0.001 0.000 0.289 143 I C 1.014 177.116 176.117 -0.024 0.000 1.001 143 I CA -0.946 60.353 61.300 -0.001 0.000 1.193 143 I CB 1.141 39.136 38.000 -0.008 0.000 1.345 143 I HN -0.028 nan 8.210 nan 0.000 0.461 144 L N 6.265 127.477 121.223 -0.018 0.000 2.467 144 L HA 0.194 4.534 4.340 -0.001 0.000 0.270 144 L C 1.695 178.552 176.870 -0.022 0.000 1.205 144 L CA -0.022 54.806 54.840 -0.020 0.000 0.828 144 L CB 0.308 42.358 42.059 -0.014 0.000 1.101 144 L HN 0.610 nan 8.230 nan 0.000 0.479 145 R N 0.904 121.391 120.500 -0.020 0.000 2.159 145 R HA -0.180 4.159 4.340 -0.001 0.000 0.237 145 R C 1.820 178.119 176.300 -0.001 0.000 1.131 145 R CA 1.646 57.739 56.100 -0.012 0.000 0.982 145 R CB -0.133 30.162 30.300 -0.008 0.000 0.868 145 R HN 0.742 nan 8.270 nan 0.000 0.453 146 E N -0.020 120.178 120.200 -0.004 0.000 2.409 146 E HA -0.162 4.188 4.350 -0.001 0.000 0.198 146 E C 0.462 177.061 176.600 -0.002 0.000 1.024 146 E CA 1.064 57.463 56.400 -0.002 0.000 0.861 146 E CB -0.170 29.528 29.700 -0.004 0.000 0.788 146 E HN 0.449 nan 8.360 nan 0.000 0.521 147 N N 0.429 119.127 118.700 -0.004 0.000 2.238 147 N HA 0.244 4.984 4.740 -0.001 0.000 0.222 147 N C -0.680 174.835 175.510 0.008 0.000 1.133 147 N CA -0.257 52.790 53.050 -0.006 0.000 0.854 147 N CB 0.576 39.056 38.487 -0.013 0.000 1.041 147 N HN 0.111 nan 8.380 nan 0.000 0.510 148 I N 1.845 122.428 120.570 0.022 0.000 2.362 148 I HA 0.349 4.519 4.170 -0.001 0.000 0.289 148 I C -0.585 175.564 176.117 0.054 0.000 0.994 148 I CA -0.558 60.778 61.300 0.060 0.000 1.158 148 I CB 1.604 39.649 38.000 0.074 0.000 1.315 148 I HN -0.134 nan 8.210 nan 0.000 0.451 149 I N 5.188 125.788 120.570 0.050 0.000 2.355 149 I HA 0.220 4.389 4.170 -0.001 0.000 0.288 149 I C -0.299 175.832 176.117 0.023 0.000 0.999 149 I CA -0.573 60.746 61.300 0.031 0.000 1.163 149 I CB 1.518 39.528 38.000 0.017 0.000 1.316 149 I HN 0.499 nan 8.210 nan 0.000 0.454 150 D N 7.385 127.801 120.400 0.027 0.000 2.325 150 D HA 0.211 4.851 4.640 -0.001 0.000 0.251 150 D C 0.212 176.534 176.300 0.037 0.000 1.196 150 D CA 0.061 54.071 54.000 0.016 0.000 0.866 150 D CB 1.342 42.154 40.800 0.020 0.000 1.101 150 D HN 0.482 nan 8.370 nan 0.000 0.476 151 L N 3.105 124.357 121.223 0.047 0.000 2.910 151 L HA 0.029 4.369 4.340 -0.001 0.000 0.252 151 L C 2.134 179.097 176.870 0.155 0.000 1.195 151 L CA -0.155 54.766 54.840 0.135 0.000 1.003 151 L CB 0.137 42.311 42.059 0.192 0.000 1.328 151 L HN 0.333 nan 8.230 nan 0.000 0.540 152 S N -1.066 114.683 115.700 0.083 0.000 2.442 152 S HA -0.091 4.378 4.470 -0.001 0.000 0.236 152 S C 1.340 175.975 174.600 0.057 0.000 1.007 152 S CA 0.878 59.119 58.200 0.068 0.000 0.965 152 S CB -0.216 63.002 63.200 0.030 0.000 0.773 152 S HN 0.436 nan 8.310 nan 0.000 0.504 153 N N 1.522 120.255 118.700 0.056 0.000 2.295 153 N HA 0.459 5.199 4.740 -0.001 0.000 0.221 153 N C 0.208 175.741 175.510 0.038 0.000 1.129 153 N CA 0.647 53.719 53.050 0.036 0.000 0.836 153 N CB 0.961 39.465 38.487 0.027 0.000 1.040 153 N HN 0.610 nan 8.380 nan 0.000 0.494 154 A N 0.129 122.987 122.820 0.062 0.000 2.519 154 A HA 0.097 4.417 4.320 -0.001 0.000 0.236 154 A C 0.549 178.081 177.584 -0.087 0.000 0.875 154 A CA -0.581 51.467 52.037 0.018 0.000 1.172 154 A CB -0.803 18.240 19.000 0.072 0.000 1.211 154 A HN 0.374 nan 8.150 nan 0.000 0.454 155 N N -0.644 118.055 118.700 -0.003 0.000 2.230 155 N HA 0.154 4.894 4.740 -0.001 0.000 0.202 155 N C 0.203 175.718 175.510 0.009 0.000 1.119 155 N CA -0.425 52.613 53.050 -0.021 0.000 0.851 155 N CB 0.455 39.166 38.487 0.374 0.000 0.990 155 N HN 0.302 nan 8.380 nan 0.000 0.497 156 R N 0.277 120.755 120.500 -0.038 0.000 2.637 156 R HA 0.451 4.790 4.340 -0.001 0.000 0.291 156 R C -0.553 175.681 176.300 -0.111 0.000 0.963 156 R CA -0.721 55.373 56.100 -0.009 0.000 0.901 156 R CB 1.824 32.123 30.300 -0.001 0.000 1.160 156 R HN 0.089 nan 8.270 nan 0.000 0.457 157 c N 0.000 118.493 118.600 -0.179 0.000 2.653 157 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 157 c CA 0.000 56.200 56.329 -0.214 0.000 1.963 157 c CB 0.000 42.312 42.510 -0.329 0.000 2.134 157 c HN 0.000 nan 8.230 nan 0.000 0.568