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 1rxq_1_A DATA FIRST_RESID 5 DATA SEQUENCE NLSYPIGEYK PRESISKEQK DKWIQVLEEV PAKLKQAVEV XTDSQLDTPY DATA SEQUENCE RDGGWTVRQV VHHLADSHXN SYIRFKLSLT EETPAIRPYD EKAWSELKDS DATA SEQUENCE KTADPSGSLA LLQELHGRWT ALLRTLTDQQ FKRGFYHPDT KEIITLENAL DATA SEQUENCE GLYVWHSHHH IAHITELSRR XGWS 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.587 175.510 0.128 0.000 1.280 5 N CA 0.000 53.126 53.050 0.127 0.000 0.885 5 N CB 0.000 38.572 38.487 0.141 0.000 1.341 6 L N -0.269 121.005 121.223 0.085 0.000 2.109 6 L HA 0.082 4.524 4.340 0.170 0.000 0.207 6 L C 1.719 178.632 176.870 0.071 0.000 1.086 6 L CA 1.657 56.533 54.840 0.060 0.000 0.760 6 L CB -0.855 41.200 42.059 -0.006 0.000 0.910 6 L HN 0.201 nan 8.230 nan 0.000 0.437 7 S N -2.103 113.629 115.700 0.054 0.000 2.446 7 S HA -0.006 4.567 4.470 0.170 0.000 0.225 7 S C 0.250 174.819 174.600 -0.051 0.000 1.016 7 S CA 0.344 58.508 58.200 -0.060 0.000 0.943 7 S CB -0.034 63.078 63.200 -0.146 0.000 0.786 7 S HN 0.340 nan 8.310 nan 0.000 0.508 8 Y N 1.269 121.763 120.300 0.325 0.000 2.584 8 Y HA 0.314 4.969 4.550 0.176 0.000 0.358 8 Y C -2.058 173.991 175.900 0.248 0.000 1.028 8 Y CA -2.032 56.265 58.100 0.328 0.000 1.148 8 Y CB 1.087 39.674 38.460 0.211 0.000 1.126 8 Y HN 0.084 nan 8.280 nan 0.000 0.658 9 P HA -0.146 nan 4.420 nan 0.000 0.220 9 P C 0.782 178.198 177.300 0.193 0.000 1.148 9 P CA 1.551 64.779 63.100 0.214 0.000 0.803 9 P CB 0.356 32.147 31.700 0.151 0.000 0.782 10 I N -5.949 114.767 120.570 0.243 0.000 3.833 10 I HA 0.562 4.834 4.170 0.170 0.000 0.328 10 I C 0.716 177.021 176.117 0.313 0.000 1.554 10 I CA -0.388 61.050 61.300 0.229 0.000 1.116 10 I CB 0.231 38.341 38.000 0.184 0.000 1.182 10 I HN -0.013 nan 8.210 nan 0.000 0.459 11 G N 2.012 111.004 108.800 0.320 0.000 2.562 11 G HA2 -0.208 3.854 3.960 0.170 0.000 0.250 11 G HA3 -0.208 3.854 3.960 0.170 0.000 0.250 11 G C -0.585 174.501 174.900 0.311 0.000 1.269 11 G CA 0.084 45.320 45.100 0.226 0.000 0.919 11 G HN 0.610 nan 8.290 nan 0.000 0.574 12 E N -1.423 118.739 120.200 -0.063 0.000 2.320 12 E HA 0.509 4.962 4.350 0.170 0.000 0.264 12 E C -0.985 175.169 176.600 -0.743 0.000 0.923 12 E CA -0.905 55.176 56.400 -0.531 0.000 0.796 12 E CB 2.186 31.533 29.700 -0.589 0.000 1.262 12 E HN 0.597 nan 8.360 nan 0.000 0.428 13 Y N 1.953 121.403 120.300 -1.417 0.000 2.526 13 Y HA 0.024 4.676 4.550 0.170 0.000 0.330 13 Y C -0.034 175.608 175.900 -0.430 0.000 1.156 13 Y CA 0.301 57.918 58.100 -0.805 0.000 1.419 13 Y CB 0.572 38.594 38.460 -0.730 0.000 1.250 13 Y HN 0.279 nan 8.280 nan 0.000 0.540 14 K N 9.216 128.998 120.400 -1.029 0.000 2.334 14 K HA 0.409 4.831 4.320 0.170 0.000 0.265 14 K C -2.873 173.135 176.600 -0.988 0.000 1.039 14 K CA -2.124 53.702 56.287 -0.768 0.000 0.920 14 K CB 0.853 33.106 32.500 -0.412 0.000 1.160 14 K HN 0.402 nan 8.250 nan 0.000 0.451 15 P HA 0.121 nan 4.420 nan 0.000 0.271 15 P C -1.109 176.110 177.300 -0.135 0.000 1.218 15 P CA -0.290 62.649 63.100 -0.268 0.000 0.780 15 P CB 0.667 32.331 31.700 -0.061 0.000 0.901 16 R N 1.311 121.805 120.500 -0.009 0.000 2.836 16 R HA 0.356 4.799 4.340 0.170 0.000 0.269 16 R C 0.303 176.622 176.300 0.033 0.000 1.010 16 R CA -0.679 55.420 56.100 -0.001 0.000 0.930 16 R CB 0.842 31.143 30.300 0.001 0.000 1.218 16 R HN 0.427 nan 8.270 nan 0.000 0.473 17 E N 0.552 120.759 120.200 0.012 0.000 2.318 17 E HA -0.016 4.436 4.350 0.170 0.000 0.193 17 E C -0.430 176.182 176.600 0.019 0.000 0.998 17 E CA 0.509 56.919 56.400 0.017 0.000 0.859 17 E CB 0.344 30.046 29.700 0.003 0.000 0.812 17 E HN 0.616 nan 8.360 nan 0.000 0.492 18 S N 0.773 116.478 115.700 0.009 0.000 2.601 18 S HA 0.491 5.063 4.470 0.170 0.000 0.312 18 S C -0.485 174.102 174.600 -0.021 0.000 1.107 18 S CA -0.864 57.331 58.200 -0.008 0.000 1.129 18 S CB 0.510 63.698 63.200 -0.019 0.000 0.982 18 S HN 0.163 nan 8.310 nan 0.000 0.469 19 I N 3.543 124.095 120.570 -0.031 0.000 2.418 19 I HA 0.350 4.622 4.170 0.170 0.000 0.287 19 I C 0.585 176.622 176.117 -0.134 0.000 1.008 19 I CA -0.598 60.648 61.300 -0.090 0.000 1.104 19 I CB 2.217 40.197 38.000 -0.034 0.000 1.264 19 I HN 0.799 nan 8.210 nan 0.000 0.438 20 S N 4.581 120.177 115.700 -0.173 0.000 2.614 20 S HA 0.242 4.814 4.470 0.170 0.000 0.265 20 S C 1.002 175.494 174.600 -0.180 0.000 1.303 20 S CA -0.441 57.669 58.200 -0.150 0.000 1.000 20 S CB 1.553 64.669 63.200 -0.140 0.000 0.935 20 S HN 0.655 nan 8.310 nan 0.000 0.551 21 K N 0.661 120.984 120.400 -0.129 0.000 2.057 21 K HA -0.095 4.327 4.320 0.170 0.000 0.207 21 K C 2.145 178.666 176.600 -0.132 0.000 1.049 21 K CA 1.743 57.960 56.287 -0.116 0.000 0.931 21 K CB -0.325 32.139 32.500 -0.061 0.000 0.714 21 K HN 0.782 nan 8.250 nan 0.000 0.440 22 E N -0.242 119.879 120.200 -0.130 0.000 2.110 22 E HA -0.225 4.227 4.350 0.170 0.000 0.193 22 E C 1.906 178.380 176.600 -0.211 0.000 0.988 22 E CA 1.238 57.557 56.400 -0.134 0.000 0.804 22 E CB 0.030 29.663 29.700 -0.111 0.000 0.745 22 E HN 0.199 nan 8.360 nan 0.000 0.458 23 Q N 0.808 120.421 119.800 -0.311 0.000 2.046 23 Q HA -0.115 4.328 4.340 0.170 0.000 0.200 23 Q C 1.702 177.336 176.000 -0.610 0.000 0.975 23 Q CA 1.731 57.200 55.803 -0.557 0.000 0.836 23 Q CB 0.048 28.369 28.738 -0.695 0.000 0.896 23 Q HN 0.080 nan 8.270 nan 0.000 0.428 24 K N 0.117 120.272 120.400 -0.408 0.000 2.032 24 K HA -0.160 4.262 4.320 0.170 0.000 0.209 24 K C 1.752 178.302 176.600 -0.083 0.000 1.048 24 K CA 1.498 57.646 56.287 -0.232 0.000 0.927 24 K CB -0.201 32.075 32.500 -0.375 0.000 0.712 24 K HN 0.300 nan 8.250 nan 0.000 0.441 25 D N 0.758 121.103 120.400 -0.091 0.000 2.149 25 D HA -0.167 4.575 4.640 0.170 0.000 0.198 25 D C 1.811 178.111 176.300 0.000 0.000 0.990 25 D CA 1.210 55.199 54.000 -0.019 0.000 0.839 25 D CB -0.058 40.727 40.800 -0.024 0.000 0.948 25 D HN 0.010 nan 8.370 nan 0.000 0.460 26 K N -0.063 120.304 120.400 -0.054 0.000 2.057 26 K HA -0.109 4.313 4.320 0.170 0.000 0.206 26 K C 1.844 178.518 176.600 0.124 0.000 1.050 26 K CA 0.847 57.127 56.287 -0.012 0.000 0.935 26 K CB -0.496 31.947 32.500 -0.095 0.000 0.715 26 K HN 0.118 nan 8.250 nan 0.000 0.439 27 W N 0.996 122.288 121.300 -0.013 0.000 2.363 27 W HA -0.016 4.747 4.660 0.172 0.000 0.296 27 W C 1.918 178.416 176.519 -0.035 0.000 1.212 27 W CA 0.630 57.969 57.345 -0.011 0.000 1.260 27 W CB -0.709 28.744 29.460 -0.012 0.000 1.131 27 W HN 0.075 nan 8.180 nan 0.000 0.530 28 I N -0.149 120.532 120.570 0.186 0.000 2.226 28 I HA -0.353 3.919 4.170 0.170 0.000 0.245 28 I C 2.667 178.818 176.117 0.057 0.000 1.100 28 I CA 1.635 62.976 61.300 0.069 0.000 1.374 28 I CB -0.682 37.366 38.000 0.079 0.000 1.057 28 I HN 0.017 nan 8.210 nan 0.000 0.413 29 Q N 0.757 120.606 119.800 0.081 0.000 2.084 29 Q HA -0.181 4.261 4.340 0.170 0.000 0.202 29 Q C 2.379 178.437 176.000 0.098 0.000 0.978 29 Q CA 1.789 57.638 55.803 0.076 0.000 0.844 29 Q CB 0.098 28.875 28.738 0.064 0.000 0.898 29 Q HN 0.357 nan 8.270 nan 0.000 0.426 30 V N 1.175 121.169 119.914 0.132 0.000 2.343 30 V HA -0.259 3.963 4.120 0.170 0.000 0.247 30 V C 2.338 178.537 176.094 0.174 0.000 1.051 30 V CA 1.431 63.832 62.300 0.169 0.000 1.036 30 V CB -0.530 31.417 31.823 0.207 0.000 0.654 30 V HN 0.371 nan 8.190 nan 0.000 0.451 31 L N 0.215 121.499 121.223 0.103 0.000 2.083 31 L HA -0.161 4.281 4.340 0.170 0.000 0.209 31 L C 2.406 179.386 176.870 0.183 0.000 1.083 31 L CA 2.184 57.056 54.840 0.053 0.000 0.752 31 L CB -0.584 41.323 42.059 -0.253 0.000 0.899 31 L HN 0.421 nan 8.230 nan 0.000 0.433 32 E N -0.595 119.671 120.200 0.110 0.000 2.150 32 E HA -0.229 4.223 4.350 0.170 0.000 0.193 32 E C 1.777 178.451 176.600 0.124 0.000 0.985 32 E CA 1.267 57.745 56.400 0.130 0.000 0.814 32 E CB 0.024 29.772 29.700 0.081 0.000 0.752 32 E HN 0.621 nan 8.360 nan 0.000 0.466 33 E N -0.500 119.768 120.200 0.114 0.000 2.435 33 E HA -0.057 4.396 4.350 0.170 0.000 0.195 33 E C 1.887 178.524 176.600 0.062 0.000 1.029 33 E CA 0.104 56.556 56.400 0.086 0.000 0.865 33 E CB 0.471 30.230 29.700 0.097 0.000 0.833 33 E HN 0.109 nan 8.360 nan 0.000 0.510 34 V N 1.744 121.703 119.914 0.074 0.000 2.287 34 V HA -0.213 4.009 4.120 0.170 0.000 0.248 34 V C -0.811 175.203 176.094 -0.134 0.000 1.053 34 V CA 2.058 64.337 62.300 -0.035 0.000 1.027 34 V CB -1.110 30.736 31.823 0.038 0.000 0.646 34 V HN 0.224 nan 8.190 nan 0.000 0.447 35 P HA -0.121 nan 4.420 nan 0.000 0.217 35 P C 1.637 178.874 177.300 -0.105 0.000 1.150 35 P CA 1.870 64.854 63.100 -0.193 0.000 0.832 35 P CB -0.146 31.428 31.700 -0.209 0.000 0.787 36 A N -0.039 122.745 122.820 -0.060 0.000 1.933 36 A HA -0.194 4.229 4.320 0.170 0.000 0.218 36 A C 2.121 179.686 177.584 -0.032 0.000 1.175 36 A CA 1.522 53.539 52.037 -0.033 0.000 0.628 36 A CB -0.912 18.084 19.000 -0.008 0.000 0.814 36 A HN 0.043 nan 8.150 nan 0.000 0.444 37 K N -0.726 119.654 120.400 -0.033 0.000 2.097 37 K HA -0.075 4.347 4.320 0.170 0.000 0.205 37 K C 1.916 178.481 176.600 -0.059 0.000 1.050 37 K CA 1.159 57.430 56.287 -0.027 0.000 0.938 37 K CB -0.654 31.840 32.500 -0.010 0.000 0.718 37 K HN 0.450 nan 8.250 nan 0.000 0.442 38 L N 2.085 123.248 121.223 -0.099 0.000 2.017 38 L HA -0.147 4.295 4.340 0.170 0.000 0.208 38 L C 2.412 179.236 176.870 -0.077 0.000 1.073 38 L CA 1.857 56.632 54.840 -0.108 0.000 0.745 38 L CB -0.438 41.533 42.059 -0.147 0.000 0.894 38 L HN 0.055 nan 8.230 nan 0.000 0.432 39 K N -0.991 119.367 120.400 -0.070 0.000 2.063 39 K HA -0.235 4.187 4.320 0.170 0.000 0.208 39 K C 2.107 178.688 176.600 -0.032 0.000 1.048 39 K CA 1.839 58.094 56.287 -0.052 0.000 0.928 39 K CB -0.170 32.302 32.500 -0.046 0.000 0.713 39 K HN 0.519 nan 8.250 nan 0.000 0.442 40 Q N -0.377 119.409 119.800 -0.024 0.000 2.096 40 Q HA -0.181 4.261 4.340 0.170 0.000 0.204 40 Q C 2.091 178.091 176.000 0.000 0.000 0.982 40 Q CA 1.685 57.483 55.803 -0.007 0.000 0.850 40 Q CB -0.162 28.576 28.738 0.000 0.000 0.901 40 Q HN 0.454 nan 8.270 nan 0.000 0.422 41 A N 0.331 123.147 122.820 -0.006 0.000 1.968 41 A HA -0.100 4.322 4.320 0.170 0.000 0.217 41 A C 2.154 179.750 177.584 0.021 0.000 1.169 41 A CA 1.550 53.593 52.037 0.011 0.000 0.638 41 A CB -0.362 18.635 19.000 -0.004 0.000 0.812 41 A HN 0.340 nan 8.150 nan 0.000 0.446 42 V N -1.504 118.406 119.914 -0.006 0.000 3.125 42 V HA -0.007 4.215 4.120 0.170 0.000 0.249 42 V C 1.857 177.940 176.094 -0.019 0.000 1.113 42 V CA 1.341 63.635 62.300 -0.011 0.000 1.106 42 V CB -0.658 31.138 31.823 -0.045 0.000 0.768 42 V HN 0.706 nan 8.190 nan 0.000 0.468 43 E N 2.466 122.654 120.200 -0.021 0.000 2.409 43 E HA -0.056 4.396 4.350 0.170 0.000 0.198 43 E C 1.119 177.705 176.600 -0.024 0.000 1.024 43 E CA 1.175 57.559 56.400 -0.025 0.000 0.861 43 E CB -0.441 29.246 29.700 -0.022 0.000 0.788 43 E HN 0.758 nan 8.360 nan 0.000 0.521 47 D N 0.776 121.115 120.400 -0.103 0.000 2.133 47 D HA -0.097 4.645 4.640 0.170 0.000 0.195 47 D C 2.041 178.296 176.300 -0.074 0.000 0.997 47 D CA 1.838 55.795 54.000 -0.071 0.000 0.840 47 D CB -0.170 40.602 40.800 -0.048 0.000 0.947 47 D HN 0.490 nan 8.370 nan 0.000 0.452 48 S N 0.223 115.866 115.700 -0.095 0.000 2.402 48 S HA -0.116 4.456 4.470 0.170 0.000 0.229 48 S C 1.915 176.452 174.600 -0.105 0.000 1.021 48 S CA 0.723 58.876 58.200 -0.077 0.000 0.974 48 S CB 0.065 63.222 63.200 -0.072 0.000 0.800 48 S HN 0.319 nan 8.310 nan 0.000 0.484 49 Q N 0.426 120.070 119.800 -0.261 0.000 2.083 49 Q HA 0.046 4.488 4.340 0.170 0.000 0.198 49 Q C 2.088 178.044 176.000 -0.074 0.000 0.969 49 Q CA 0.936 56.484 55.803 -0.424 0.000 0.838 49 Q CB -0.277 27.868 28.738 -0.989 0.000 0.900 49 Q HN 0.462 nan 8.270 nan 0.000 0.436 50 L N 0.813 121.993 121.223 -0.071 0.000 2.131 50 L HA -0.181 4.261 4.340 0.170 0.000 0.210 50 L C 0.998 177.895 176.870 0.044 0.000 1.092 50 L CA 0.734 55.574 54.840 0.001 0.000 0.759 50 L CB -0.118 41.922 42.059 -0.031 0.000 0.903 50 L HN 0.157 nan 8.230 nan 0.000 0.435 51 D N -0.914 119.508 120.400 0.037 0.000 2.358 51 D HA 0.056 4.798 4.640 0.170 0.000 0.224 51 D C 0.245 176.600 176.300 0.090 0.000 1.123 51 D CA 0.268 54.302 54.000 0.057 0.000 0.833 51 D CB 0.308 41.127 40.800 0.032 0.000 0.946 51 D HN 0.115 nan 8.370 nan 0.000 0.505 52 T N 2.468 117.107 114.554 0.142 0.000 2.771 52 T HA 0.282 4.734 4.350 0.170 0.000 0.291 52 T C -2.447 172.351 174.700 0.163 0.000 0.954 52 T CA -1.486 60.724 62.100 0.184 0.000 1.045 52 T CB 1.769 70.849 68.868 0.352 0.000 0.917 52 T HN -0.114 nan 8.240 nan 0.000 0.484 53 P HA -0.002 nan 4.420 nan 0.000 0.264 53 P C 0.299 177.614 177.300 0.026 0.000 1.183 53 P CA -0.065 63.057 63.100 0.037 0.000 0.763 53 P CB 0.164 31.838 31.700 -0.042 0.000 0.807 54 Y N 4.332 124.643 120.300 0.018 0.000 2.509 54 Y HA 0.043 4.685 4.550 0.153 0.000 0.293 54 Y C 0.708 176.545 175.900 -0.106 0.000 1.133 54 Y CA 0.068 58.145 58.100 -0.037 0.000 1.283 54 Y CB 0.025 38.462 38.460 -0.038 0.000 1.001 54 Y HN 0.279 nan 8.280 nan 0.000 0.555 55 R N -1.004 119.150 120.500 -0.577 0.000 2.752 55 R HA 0.253 4.695 4.340 0.170 0.000 0.271 55 R C -1.581 174.516 176.300 -0.339 0.000 1.026 55 R CA -0.867 54.988 56.100 -0.408 0.000 0.901 55 R CB 0.436 30.447 30.300 -0.481 0.000 1.243 55 R HN -0.100 nan 8.270 nan 0.000 0.463 56 D N 0.058 120.331 120.400 -0.212 0.000 2.450 56 D HA 0.163 4.905 4.640 0.170 0.000 0.247 56 D C 0.981 177.172 176.300 -0.183 0.000 1.162 56 D CA 2.550 56.457 54.000 -0.155 0.000 0.879 56 D CB 0.987 41.726 40.800 -0.102 0.000 1.163 56 D HN 0.783 nan 8.370 nan 0.000 0.472 57 G N 2.480 111.192 108.800 -0.148 0.000 2.199 57 G HA2 -0.201 3.862 3.960 0.170 0.000 0.254 57 G HA3 -0.201 3.862 3.960 0.170 0.000 0.254 57 G C 0.680 175.467 174.900 -0.188 0.000 0.982 57 G CA 0.340 45.358 45.100 -0.137 0.000 0.632 57 G HN 0.818 nan 8.290 nan 0.000 0.529 58 G N -1.713 106.903 108.800 -0.307 0.000 2.557 58 G HA2 0.491 4.553 3.960 0.170 0.000 0.302 58 G HA3 0.491 4.553 3.960 0.170 0.000 0.302 58 G C 0.106 174.919 174.900 -0.145 0.000 1.311 58 G CA -0.606 44.232 45.100 -0.437 0.000 1.030 58 G HN 0.203 nan 8.290 nan 0.000 0.509 59 W N 0.550 121.787 121.300 -0.105 0.000 2.137 59 W HA 0.336 5.090 4.660 0.157 0.000 0.344 59 W C 1.302 177.878 176.519 0.094 0.000 1.286 59 W CA -0.627 56.751 57.345 0.056 0.000 1.240 59 W CB 0.046 29.602 29.460 0.160 0.000 1.141 59 W HN 0.600 nan 8.180 nan 0.000 0.579 60 T N -1.696 113.045 114.554 0.312 0.000 2.828 60 T HA 0.180 4.632 4.350 0.170 0.000 0.290 60 T C 1.065 175.901 174.700 0.227 0.000 1.019 60 T CA -0.738 61.492 62.100 0.217 0.000 1.031 60 T CB 0.860 69.806 68.868 0.131 0.000 1.001 60 T HN 0.178 nan 8.240 nan 0.000 0.531 61 V N 1.266 121.291 119.914 0.184 0.000 2.332 61 V HA -0.173 4.049 4.120 0.170 0.000 0.248 61 V C 3.000 179.096 176.094 0.003 0.000 1.055 61 V CA 2.272 64.643 62.300 0.117 0.000 1.038 61 V CB -1.071 30.824 31.823 0.120 0.000 0.651 61 V HN 0.932 nan 8.190 nan 0.000 0.450 62 R N -0.247 120.242 120.500 -0.018 0.000 2.083 62 R HA -0.221 4.222 4.340 0.170 0.000 0.237 62 R C 2.436 178.621 176.300 -0.192 0.000 1.137 62 R CA 2.048 58.069 56.100 -0.131 0.000 0.951 62 R CB -0.252 30.026 30.300 -0.037 0.000 0.851 62 R HN 0.596 nan 8.270 nan 0.000 0.434 63 Q N -0.316 119.443 119.800 -0.069 0.000 2.096 63 Q HA -0.145 4.297 4.340 0.170 0.000 0.204 63 Q C 2.172 178.041 176.000 -0.219 0.000 0.982 63 Q CA 1.819 57.526 55.803 -0.160 0.000 0.850 63 Q CB 0.003 28.582 28.738 -0.264 0.000 0.901 63 Q HN 0.223 nan 8.270 nan 0.000 0.422 64 V N 0.138 120.013 119.914 -0.065 0.000 2.343 64 V HA -0.245 3.977 4.120 0.170 0.000 0.247 64 V C 2.227 178.234 176.094 -0.146 0.000 1.051 64 V CA 1.452 63.727 62.300 -0.042 0.000 1.036 64 V CB -0.473 31.381 31.823 0.051 0.000 0.654 64 V HN 0.198 nan 8.190 nan 0.000 0.451 65 V N -0.104 119.684 119.914 -0.210 0.000 2.287 65 V HA -0.323 3.899 4.120 0.170 0.000 0.248 65 V C 2.240 178.192 176.094 -0.236 0.000 1.053 65 V CA 2.518 64.655 62.300 -0.271 0.000 1.027 65 V CB -0.948 30.660 31.823 -0.358 0.000 0.646 65 V HN 0.673 nan 8.190 nan 0.000 0.447 66 H N -1.400 117.615 119.070 -0.093 0.000 2.423 66 H HA -0.189 4.482 4.556 0.191 0.000 0.297 66 H C 2.325 177.616 175.328 -0.062 0.000 1.075 66 H CA 1.565 57.565 56.048 -0.080 0.000 1.342 66 H CB -0.096 29.620 29.762 -0.076 0.000 1.395 66 H HN 0.627 nan 8.280 nan 0.000 0.530 67 H N 0.744 119.750 119.070 -0.106 0.000 2.357 67 H HA -0.076 4.579 4.556 0.165 0.000 0.301 67 H C 2.043 177.342 175.328 -0.049 0.000 1.082 67 H CA 1.249 57.235 56.048 -0.104 0.000 1.342 67 H CB -0.268 29.320 29.762 -0.290 0.000 1.389 67 H HN 0.225 nan 8.280 nan 0.000 0.511 68 L N -0.109 120.934 121.223 -0.300 0.000 2.042 68 L HA -0.175 4.267 4.340 0.170 0.000 0.210 68 L C 2.859 179.499 176.870 -0.383 0.000 1.076 68 L CA 1.129 55.691 54.840 -0.462 0.000 0.749 68 L CB -0.674 41.136 42.059 -0.414 0.000 0.893 68 L HN 0.501 nan 8.230 nan 0.000 0.432 69 A N -0.293 122.419 122.820 -0.181 0.000 1.877 69 A HA -0.231 4.191 4.320 0.170 0.000 0.216 69 A C 1.949 179.507 177.584 -0.043 0.000 1.186 69 A CA 2.008 54.000 52.037 -0.075 0.000 0.620 69 A CB -0.531 18.460 19.000 -0.015 0.000 0.822 69 A HN 0.346 nan 8.150 nan 0.000 0.443 70 D N -0.673 119.713 120.400 -0.023 0.000 2.117 70 D HA -0.105 4.638 4.640 0.170 0.000 0.198 70 D C 2.315 178.515 176.300 -0.166 0.000 0.982 70 D CA 1.607 55.616 54.000 0.015 0.000 0.828 70 D CB -0.401 40.528 40.800 0.215 0.000 0.967 70 D HN 0.406 nan 8.370 nan 0.000 0.464 71 S N -0.465 115.147 115.700 -0.146 0.000 2.356 71 S HA -0.134 4.438 4.470 0.170 0.000 0.223 71 S C 0.914 175.619 174.600 0.175 0.000 1.032 71 S CA 0.795 59.018 58.200 0.038 0.000 1.005 71 S CB -0.197 63.098 63.200 0.159 0.000 0.867 71 S HN 0.178 nan 8.310 nan 0.000 0.449 75 S N 0.549 116.043 115.700 -0.344 0.000 2.356 75 S HA -0.135 4.437 4.470 0.170 0.000 0.223 75 S C 1.830 176.119 174.600 -0.518 0.000 1.032 75 S CA 1.459 59.361 58.200 -0.497 0.000 1.005 75 S CB -0.325 62.261 63.200 -1.023 0.000 0.867 75 S HN 0.434 nan 8.310 nan 0.000 0.449 76 Y N 1.777 121.469 120.300 -1.013 0.000 2.128 76 Y HA -0.129 4.524 4.550 0.171 0.000 0.284 76 Y C 1.925 177.571 175.900 -0.423 0.000 1.154 76 Y CA 1.889 59.390 58.100 -0.998 0.000 1.149 76 Y CB -0.440 37.433 38.460 -0.978 0.000 0.976 76 Y HN 0.296 nan 8.280 nan 0.000 0.505 77 I N -0.001 120.420 120.570 -0.247 0.000 2.208 77 I HA -0.351 3.921 4.170 0.170 0.000 0.245 77 I C 2.493 178.459 176.117 -0.251 0.000 1.097 77 I CA 1.606 62.772 61.300 -0.223 0.000 1.363 77 I CB -0.396 37.526 38.000 -0.129 0.000 1.051 77 I HN 0.193 nan 8.210 nan 0.000 0.413 78 R N -0.196 120.131 120.500 -0.288 0.000 2.096 78 R HA -0.150 4.292 4.340 0.170 0.000 0.235 78 R C 2.294 178.395 176.300 -0.331 0.000 1.127 78 R CA 1.404 57.245 56.100 -0.433 0.000 0.968 78 R CB -0.377 29.485 30.300 -0.730 0.000 0.861 78 R HN 0.194 nan 8.270 nan 0.000 0.440 79 F N 1.384 121.126 119.950 -0.346 0.000 2.095 79 F HA -0.194 4.436 4.527 0.171 0.000 0.298 79 F C 2.264 177.932 175.800 -0.221 0.000 1.104 79 F CA 1.548 59.434 58.000 -0.191 0.000 1.232 79 F CB -0.154 38.758 39.000 -0.146 0.000 0.987 79 F HN -0.113 nan 8.300 nan 0.000 0.475 80 K N -0.021 120.284 120.400 -0.158 0.000 2.148 80 K HA -0.111 4.311 4.320 0.170 0.000 0.204 80 K C 2.083 178.610 176.600 -0.122 0.000 1.050 80 K CA 1.031 57.210 56.287 -0.179 0.000 0.942 80 K CB -0.430 31.898 32.500 -0.285 0.000 0.724 80 K HN 0.295 nan 8.250 nan 0.000 0.446 81 L N 0.723 121.866 121.223 -0.133 0.000 2.012 81 L HA -0.212 4.230 4.340 0.170 0.000 0.210 81 L C 2.348 179.182 176.870 -0.060 0.000 1.073 81 L CA 1.223 56.005 54.840 -0.097 0.000 0.748 81 L CB -0.431 41.555 42.059 -0.121 0.000 0.891 81 L HN 0.100 nan 8.230 nan 0.000 0.431 82 S N -0.141 115.522 115.700 -0.062 0.000 2.402 82 S HA -0.062 4.511 4.470 0.170 0.000 0.229 82 S C 1.881 176.472 174.600 -0.015 0.000 1.021 82 S CA 0.979 59.178 58.200 -0.002 0.000 0.974 82 S CB -0.165 63.054 63.200 0.031 0.000 0.800 82 S HN 0.308 nan 8.310 nan 0.000 0.484 83 L N 1.279 122.481 121.223 -0.036 0.000 2.395 83 L HA 0.018 4.460 4.340 0.170 0.000 0.218 83 L C 2.142 178.996 176.870 -0.027 0.000 1.130 83 L CA 1.184 56.004 54.840 -0.033 0.000 0.826 83 L CB -0.448 41.586 42.059 -0.041 0.000 0.941 83 L HN 0.446 nan 8.230 nan 0.000 0.451 84 T N -5.357 109.179 114.554 -0.029 0.000 3.043 84 T HA 0.278 4.730 4.350 0.170 0.000 0.272 84 T C 0.435 175.126 174.700 -0.015 0.000 0.990 84 T CA -0.354 61.732 62.100 -0.024 0.000 0.897 84 T CB 0.474 69.323 68.868 -0.032 0.000 1.111 84 T HN 0.146 nan 8.240 nan 0.000 0.529 85 E N 0.888 121.082 120.200 -0.010 0.000 2.393 85 E HA 0.405 4.857 4.350 0.170 0.000 0.273 85 E C -1.217 175.387 176.600 0.008 0.000 0.918 85 E CA -0.958 55.441 56.400 -0.001 0.000 0.773 85 E CB 1.627 31.327 29.700 -0.000 0.000 1.275 85 E HN 0.081 nan 8.360 nan 0.000 0.451 86 E N 1.449 121.654 120.200 0.009 0.000 2.089 86 E HA 0.121 4.573 4.350 0.170 0.000 0.284 86 E C -0.733 175.880 176.600 0.021 0.000 1.023 86 E CA -0.113 56.293 56.400 0.011 0.000 0.819 86 E CB 0.879 30.581 29.700 0.003 0.000 1.076 86 E HN 0.547 nan 8.360 nan 0.000 0.396 87 T N 3.310 117.887 114.554 0.039 0.000 3.287 87 T HA -0.128 4.324 4.350 0.170 0.000 0.428 87 T C -2.158 172.598 174.700 0.094 0.000 0.770 87 T CA -0.031 62.110 62.100 0.069 0.000 2.165 87 T CB -1.247 67.641 68.868 0.034 0.000 1.677 87 T HN 0.368 nan 8.240 nan 0.000 0.633 88 P HA 0.461 nan 4.420 nan 0.000 0.271 88 P C -0.091 177.325 177.300 0.194 0.000 1.218 88 P CA -0.438 62.725 63.100 0.105 0.000 0.780 88 P CB 0.693 32.428 31.700 0.057 0.000 0.901 89 A N 3.676 126.612 122.820 0.193 0.000 2.454 89 A HA 0.395 4.817 4.320 0.170 0.000 0.260 89 A C 0.692 178.339 177.584 0.104 0.000 1.106 89 A CA -0.380 51.824 52.037 0.278 0.000 0.780 89 A CB -0.823 18.349 19.000 0.288 0.000 1.044 89 A HN 0.538 nan 8.150 nan 0.000 0.498 90 I N -0.143 120.445 120.570 0.030 0.000 3.078 90 I HA 0.767 5.039 4.170 0.170 0.000 0.318 90 I C 0.334 176.381 176.117 -0.116 0.000 1.016 90 I CA -1.227 60.009 61.300 -0.107 0.000 1.130 90 I CB 0.604 38.447 38.000 -0.261 0.000 1.397 90 I HN 0.455 nan 8.210 nan 0.000 0.570 91 R N 2.386 122.822 120.500 -0.108 0.000 2.215 91 R HA 0.605 5.047 4.340 0.170 0.000 0.337 91 R C -2.668 173.616 176.300 -0.026 0.000 1.010 91 R CA -2.400 53.674 56.100 -0.042 0.000 0.871 91 R CB -0.093 30.209 30.300 0.003 0.000 1.134 91 R HN 0.546 nan 8.270 nan 0.000 0.477 92 P HA 0.145 nan 4.420 nan 0.000 0.272 92 P C -1.385 176.000 177.300 0.142 0.000 1.240 92 P CA -0.047 63.072 63.100 0.031 0.000 0.791 92 P CB 0.258 31.985 31.700 0.046 0.000 0.978 93 Y N -2.090 118.161 120.300 -0.082 0.000 2.576 93 Y HA 0.556 5.206 4.550 0.167 0.000 0.346 93 Y C -0.706 175.105 175.900 -0.149 0.000 1.018 93 Y CA -1.758 56.246 58.100 -0.161 0.000 1.050 93 Y CB 0.770 38.878 38.460 -0.587 0.000 1.280 93 Y HN 0.122 nan 8.280 nan 0.000 0.474 94 D N 2.572 122.924 120.400 -0.078 0.000 2.453 94 D HA 0.048 4.790 4.640 0.170 0.000 0.223 94 D C 0.864 177.128 176.300 -0.059 0.000 1.183 94 D CA -0.002 53.978 54.000 -0.033 0.000 0.933 94 D CB 0.470 41.374 40.800 0.172 0.000 1.038 94 D HN 0.895 nan 8.370 nan 0.000 0.513 95 E N 2.857 122.899 120.200 -0.263 0.000 2.153 95 E HA -0.222 4.231 4.350 0.170 0.000 0.194 95 E C 1.102 177.928 176.600 0.378 0.000 0.988 95 E CA 0.819 57.247 56.400 0.047 0.000 0.811 95 E CB 0.068 29.853 29.700 0.142 0.000 0.746 95 E HN 0.310 nan 8.360 nan 0.000 0.466 96 K N 0.662 121.270 120.400 0.346 0.000 2.057 96 K HA -0.074 4.348 4.320 0.170 0.000 0.207 96 K C 2.343 179.157 176.600 0.356 0.000 1.049 96 K CA 1.244 57.792 56.287 0.436 0.000 0.931 96 K CB -0.204 32.465 32.500 0.282 0.000 0.714 96 K HN 0.233 nan 8.250 nan 0.000 0.440 97 A N 0.637 123.647 122.820 0.317 0.000 1.930 97 A HA -0.160 4.262 4.320 0.170 0.000 0.217 97 A C 1.664 179.471 177.584 0.373 0.000 1.175 97 A CA 1.127 53.347 52.037 0.306 0.000 0.627 97 A CB -0.782 18.395 19.000 0.296 0.000 0.815 97 A HN 0.371 nan 8.150 nan 0.000 0.443 98 W N 0.550 121.943 121.300 0.156 0.000 2.363 98 W HA -0.062 4.697 4.660 0.165 0.000 0.296 98 W C 2.589 179.124 176.519 0.027 0.000 1.212 98 W CA 1.303 58.719 57.345 0.118 0.000 1.260 98 W CB -0.980 28.607 29.460 0.211 0.000 1.131 98 W HN 0.271 nan 8.180 nan 0.000 0.530 99 S N -0.322 115.504 115.700 0.211 0.000 2.481 99 S HA -0.080 4.492 4.470 0.170 0.000 0.231 99 S C 1.345 175.929 174.600 -0.027 0.000 0.996 99 S CA 0.839 58.981 58.200 -0.097 0.000 0.942 99 S CB -0.107 62.726 63.200 -0.611 0.000 0.768 99 S HN 0.175 nan 8.310 nan 0.000 0.520 100 E N 0.814 121.066 120.200 0.087 0.000 2.479 100 E HA 0.204 4.657 4.350 0.170 0.000 0.193 100 E C 0.182 176.806 176.600 0.040 0.000 1.049 100 E CA -0.078 56.368 56.400 0.076 0.000 0.870 100 E CB -0.048 29.722 29.700 0.117 0.000 0.944 100 E HN 0.490 nan 8.360 nan 0.000 0.492 101 L N 1.469 122.705 121.223 0.020 0.000 2.483 101 L HA 0.023 4.465 4.340 0.170 0.000 0.276 101 L C 2.003 178.852 176.870 -0.034 0.000 1.213 101 L CA 0.081 54.907 54.840 -0.024 0.000 0.843 101 L CB 0.537 42.551 42.059 -0.074 0.000 1.107 101 L HN -0.070 nan 8.230 nan 0.000 0.487 102 K N 1.743 122.120 120.400 -0.038 0.000 2.074 102 K HA -0.273 4.150 4.320 0.170 0.000 0.209 102 K C 1.364 177.929 176.600 -0.058 0.000 1.048 102 K CA 2.498 58.763 56.287 -0.037 0.000 0.926 102 K CB -0.020 32.458 32.500 -0.036 0.000 0.713 102 K HN 0.814 nan 8.250 nan 0.000 0.444 103 D N -0.226 120.118 120.400 -0.093 0.000 2.123 103 D HA -0.118 4.625 4.640 0.170 0.000 0.196 103 D C 1.602 177.788 176.300 -0.189 0.000 0.992 103 D CA 1.792 55.706 54.000 -0.144 0.000 0.833 103 D CB 0.043 40.737 40.800 -0.176 0.000 0.954 103 D HN 0.147 nan 8.370 nan 0.000 0.455 104 S N -0.526 115.088 115.700 -0.143 0.000 2.399 104 S HA -0.094 4.479 4.470 0.170 0.000 0.231 104 S C 1.710 176.345 174.600 0.057 0.000 1.022 104 S CA 0.829 58.984 58.200 -0.075 0.000 0.983 104 S CB -0.129 63.047 63.200 -0.039 0.000 0.803 104 S HN 0.319 nan 8.310 nan 0.000 0.480 105 K N 0.547 120.953 120.400 0.010 0.000 2.361 105 K HA 0.052 4.474 4.320 0.170 0.000 0.196 105 K C 1.876 178.501 176.600 0.042 0.000 1.039 105 K CA 1.303 57.609 56.287 0.032 0.000 1.001 105 K CB 0.177 32.688 32.500 0.019 0.000 0.795 105 K HN 0.532 nan 8.250 nan 0.000 0.495 106 T N -3.324 111.245 114.554 0.025 0.000 2.966 106 T HA 0.308 4.760 4.350 0.170 0.000 0.254 106 T C 0.706 175.424 174.700 0.031 0.000 0.961 106 T CA -0.333 61.779 62.100 0.020 0.000 0.915 106 T CB 0.245 69.108 68.868 -0.008 0.000 1.186 106 T HN 0.013 nan 8.240 nan 0.000 0.505 107 A N 1.963 124.788 122.820 0.009 0.000 2.498 107 A HA 0.408 4.831 4.320 0.170 0.000 0.239 107 A C 0.074 177.757 177.584 0.165 0.000 1.068 107 A CA -0.174 51.864 52.037 0.001 0.000 0.766 107 A CB -0.485 18.379 19.000 -0.228 0.000 1.003 107 A HN 0.552 nan 8.150 nan 0.000 0.497 108 D N 2.147 122.599 120.400 0.086 0.000 2.488 108 D HA 0.205 4.947 4.640 0.170 0.000 0.238 108 D C -1.291 175.086 176.300 0.127 0.000 1.138 108 D CA -0.764 53.281 54.000 0.074 0.000 0.873 108 D CB 0.804 41.619 40.800 0.025 0.000 1.183 108 D HN 0.240 nan 8.370 nan 0.000 0.458 109 P HA -0.152 nan 4.420 nan 0.000 0.222 109 P C 1.204 178.505 177.300 0.001 0.000 1.147 109 P CA 0.813 63.888 63.100 -0.041 0.000 0.790 109 P CB -0.109 31.517 31.700 -0.125 0.000 0.780 110 S N -0.271 115.431 115.700 0.004 0.000 2.374 110 S HA -0.182 4.390 4.470 0.170 0.000 0.227 110 S C 2.339 176.939 174.600 0.000 0.000 1.037 110 S CA 1.673 59.869 58.200 -0.008 0.000 1.024 110 S CB -2.050 61.145 63.200 -0.010 0.000 0.861 110 S HN 0.239 nan 8.310 nan 0.000 0.456 111 G N 0.865 109.677 108.800 0.019 0.000 2.418 111 G HA2 -0.129 3.933 3.960 0.170 0.000 0.217 111 G HA3 -0.129 3.933 3.960 0.170 0.000 0.217 111 G C 1.635 176.543 174.900 0.014 0.000 1.158 111 G CA 1.000 46.106 45.100 0.009 0.000 0.771 111 G HN 0.590 nan 8.290 nan 0.000 0.545 112 S N 0.201 115.935 115.700 0.057 0.000 2.387 112 S HA 0.063 4.635 4.470 0.170 0.000 0.226 112 S C 2.315 176.902 174.600 -0.020 0.000 1.026 112 S CA 0.507 58.737 58.200 0.050 0.000 0.972 112 S CB -0.161 63.135 63.200 0.159 0.000 0.814 112 S HN 0.316 nan 8.310 nan 0.000 0.477 113 L N 1.061 122.261 121.223 -0.038 0.000 2.046 113 L HA -0.119 4.324 4.340 0.170 0.000 0.208 113 L C 2.746 179.583 176.870 -0.055 0.000 1.077 113 L CA 1.256 56.058 54.840 -0.064 0.000 0.747 113 L CB -0.636 41.386 42.059 -0.063 0.000 0.896 113 L HN 0.308 nan 8.230 nan 0.000 0.432 114 A N -0.169 122.630 122.820 -0.036 0.000 1.898 114 A HA -0.184 4.238 4.320 0.170 0.000 0.216 114 A C 2.191 179.757 177.584 -0.031 0.000 1.181 114 A CA 1.335 53.353 52.037 -0.031 0.000 0.620 114 A CB -0.602 18.384 19.000 -0.024 0.000 0.819 114 A HN 0.296 nan 8.150 nan 0.000 0.442 115 L N -0.196 121.009 121.223 -0.030 0.000 2.017 115 L HA -0.102 4.341 4.340 0.170 0.000 0.208 115 L C 2.277 179.131 176.870 -0.027 0.000 1.073 115 L CA 1.665 56.486 54.840 -0.032 0.000 0.745 115 L CB -0.628 41.412 42.059 -0.030 0.000 0.894 115 L HN 0.399 nan 8.230 nan 0.000 0.432 116 L N -0.974 120.225 121.223 -0.040 0.000 2.046 116 L HA -0.244 4.199 4.340 0.170 0.000 0.208 116 L C 2.642 179.473 176.870 -0.065 0.000 1.077 116 L CA 1.480 56.286 54.840 -0.057 0.000 0.747 116 L CB -0.486 41.479 42.059 -0.158 0.000 0.896 116 L HN 0.407 nan 8.230 nan 0.000 0.432 117 Q N 0.189 119.951 119.800 -0.064 0.000 2.030 117 Q HA -0.238 4.204 4.340 0.170 0.000 0.204 117 Q C 2.031 178.045 176.000 0.024 0.000 0.986 117 Q CA 1.788 57.573 55.803 -0.030 0.000 0.843 117 Q CB -0.065 28.656 28.738 -0.029 0.000 0.904 117 Q HN 0.318 nan 8.270 nan 0.000 0.420 118 E N -0.090 120.114 120.200 0.007 0.000 2.152 118 E HA -0.113 4.339 4.350 0.170 0.000 0.192 118 E C 1.972 178.576 176.600 0.007 0.000 0.983 118 E CA 0.779 57.182 56.400 0.004 0.000 0.818 118 E CB -0.413 29.274 29.700 -0.021 0.000 0.758 118 E HN 0.387 nan 8.360 nan 0.000 0.467 119 L N 0.712 121.947 121.223 0.019 0.000 2.027 119 L HA -0.106 4.336 4.340 0.170 0.000 0.206 119 L C 2.144 179.109 176.870 0.159 0.000 1.074 119 L CA 1.859 56.687 54.840 -0.021 0.000 0.745 119 L CB -0.553 41.503 42.059 -0.005 0.000 0.898 119 L HN 0.162 nan 8.230 nan 0.000 0.433 120 H N -0.990 118.152 119.070 0.120 0.000 2.457 120 H HA -0.059 4.602 4.556 0.175 0.000 0.294 120 H C 1.993 177.393 175.328 0.120 0.000 1.064 120 H CA 0.655 56.823 56.048 0.200 0.000 1.330 120 H CB -0.046 29.807 29.762 0.153 0.000 1.395 120 H HN 0.574 nan 8.280 nan 0.000 0.541 121 G N 1.272 110.182 108.800 0.184 0.000 2.459 121 G HA2 -0.250 3.812 3.960 0.170 0.000 0.217 121 G HA3 -0.250 3.812 3.960 0.170 0.000 0.217 121 G C 1.840 176.804 174.900 0.105 0.000 1.183 121 G CA 0.223 45.389 45.100 0.110 0.000 0.776 121 G HN 0.235 nan 8.290 nan 0.000 0.552 122 R N -0.810 119.735 120.500 0.076 0.000 2.092 122 R HA -0.058 4.384 4.340 0.170 0.000 0.231 122 R C 2.139 178.590 176.300 0.251 0.000 1.119 122 R CA 0.910 57.064 56.100 0.090 0.000 0.970 122 R CB -0.857 29.414 30.300 -0.048 0.000 0.864 122 R HN 0.561 nan 8.270 nan 0.000 0.440 123 W N 2.284 123.588 121.300 0.007 0.000 2.355 123 W HA -0.169 4.591 4.660 0.166 0.000 0.309 123 W C 2.076 178.582 176.519 -0.021 0.000 1.206 123 W CA 2.325 59.703 57.345 0.055 0.000 1.284 123 W CB -0.900 28.485 29.460 -0.125 0.000 1.145 123 W HN 0.220 nan 8.180 nan 0.000 0.502 124 T N -1.417 113.207 114.554 0.117 0.000 2.915 124 T HA -0.005 4.447 4.350 0.170 0.000 0.269 124 T C 2.013 176.758 174.700 0.075 0.000 1.071 124 T CA 1.630 63.736 62.100 0.009 0.000 1.132 124 T CB -0.853 68.011 68.868 -0.006 0.000 0.878 124 T HN 0.070 nan 8.240 nan 0.000 0.479 125 A N 1.781 124.665 122.820 0.108 0.000 1.877 125 A HA 0.102 4.524 4.320 0.170 0.000 0.216 125 A C 2.309 179.955 177.584 0.104 0.000 1.186 125 A CA 1.599 53.695 52.037 0.098 0.000 0.620 125 A CB -0.962 18.095 19.000 0.096 0.000 0.822 125 A HN 0.479 nan 8.150 nan 0.000 0.443 126 L N -0.136 121.172 121.223 0.143 0.000 2.012 126 L HA -0.130 4.312 4.340 0.170 0.000 0.210 126 L C 2.275 179.188 176.870 0.072 0.000 1.073 126 L CA 1.782 56.689 54.840 0.112 0.000 0.748 126 L CB -0.472 41.673 42.059 0.142 0.000 0.891 126 L HN 0.405 nan 8.230 nan 0.000 0.431 127 L N -0.801 120.475 121.223 0.087 0.000 2.083 127 L HA -0.189 4.253 4.340 0.170 0.000 0.209 127 L C 2.688 179.643 176.870 0.140 0.000 1.083 127 L CA 1.216 56.109 54.840 0.089 0.000 0.752 127 L CB -0.537 41.593 42.059 0.119 0.000 0.899 127 L HN 0.246 nan 8.230 nan 0.000 0.433 128 R N -0.448 120.124 120.500 0.121 0.000 2.235 128 R HA -0.094 4.348 4.340 0.170 0.000 0.213 128 R C 2.185 178.543 176.300 0.097 0.000 1.059 128 R CA 1.563 57.736 56.100 0.122 0.000 0.997 128 R CB -0.315 30.040 30.300 0.091 0.000 0.884 128 R HN 0.511 nan 8.270 nan 0.000 0.462 129 T N -1.815 112.779 114.554 0.066 0.000 3.081 129 T HA 0.141 4.593 4.350 0.170 0.000 0.255 129 T C 0.908 175.625 174.700 0.028 0.000 1.113 129 T CA 0.037 62.164 62.100 0.045 0.000 1.082 129 T CB 0.028 68.914 68.868 0.031 0.000 0.939 129 T HN -0.027 nan 8.240 nan 0.000 0.506 130 L N 3.450 124.672 121.223 -0.002 0.000 2.380 130 L HA 0.347 4.789 4.340 0.170 0.000 0.273 130 L C 1.195 178.100 176.870 0.058 0.000 1.138 130 L CA -0.816 53.977 54.840 -0.078 0.000 0.832 130 L CB 0.677 42.472 42.059 -0.439 0.000 1.124 130 L HN 0.300 nan 8.230 nan 0.000 0.454 131 T N -2.324 112.262 114.554 0.052 0.000 2.788 131 T HA 0.072 4.524 4.350 0.170 0.000 0.287 131 T C 0.722 175.540 174.700 0.198 0.000 1.007 131 T CA -0.716 61.450 62.100 0.110 0.000 1.005 131 T CB 1.041 69.950 68.868 0.068 0.000 1.012 131 T HN 0.506 nan 8.240 nan 0.000 0.530 132 D N -0.244 120.268 120.400 0.188 0.000 2.149 132 D HA -0.106 4.636 4.640 0.170 0.000 0.198 132 D C 2.114 178.525 176.300 0.184 0.000 0.990 132 D CA 1.404 55.529 54.000 0.209 0.000 0.839 132 D CB -0.320 40.551 40.800 0.118 0.000 0.948 132 D HN 0.776 nan 8.370 nan 0.000 0.460 133 Q N 0.132 120.002 119.800 0.117 0.000 2.084 133 Q HA -0.176 4.267 4.340 0.170 0.000 0.202 133 Q C 2.093 178.143 176.000 0.084 0.000 0.978 133 Q CA 1.323 57.177 55.803 0.085 0.000 0.844 133 Q CB 0.066 28.836 28.738 0.054 0.000 0.898 133 Q HN 0.331 nan 8.270 nan 0.000 0.426 134 Q N -0.901 118.936 119.800 0.063 0.000 2.124 134 Q HA -0.158 4.284 4.340 0.170 0.000 0.202 134 Q C 1.665 177.673 176.000 0.014 0.000 0.977 134 Q CA 1.120 56.925 55.803 0.003 0.000 0.850 134 Q CB -0.021 28.679 28.738 -0.064 0.000 0.901 134 Q HN 0.362 nan 8.270 nan 0.000 0.429 135 F N 0.850 120.844 119.950 0.074 0.000 2.451 135 F HA -0.108 4.521 4.527 0.169 0.000 0.299 135 F C 1.836 177.672 175.800 0.061 0.000 1.101 135 F CA 0.922 58.975 58.000 0.090 0.000 1.436 135 F CB 0.259 39.324 39.000 0.107 0.000 1.074 135 F HN -0.116 nan 8.300 nan 0.000 0.553 136 K N 0.285 120.810 120.400 0.208 0.000 2.426 136 K HA 0.090 4.512 4.320 0.170 0.000 0.193 136 K C 0.585 177.228 176.600 0.071 0.000 1.028 136 K CA 0.172 56.534 56.287 0.124 0.000 1.047 136 K CB -0.089 32.466 32.500 0.091 0.000 0.821 136 K HN 0.227 nan 8.250 nan 0.000 0.513 137 R N 0.124 120.659 120.500 0.057 0.000 2.738 137 R HA 0.259 4.701 4.340 0.170 0.000 0.268 137 R C 0.817 177.125 176.300 0.012 0.000 1.062 137 R CA 0.263 56.380 56.100 0.027 0.000 1.158 137 R CB 0.460 30.768 30.300 0.014 0.000 1.046 137 R HN 0.076 nan 8.270 nan 0.000 0.493 138 G N 0.578 109.383 108.800 0.008 0.000 2.949 138 G HA2 0.670 4.732 3.960 0.170 0.000 0.285 138 G HA3 0.670 4.732 3.960 0.170 0.000 0.285 138 G C -1.463 173.481 174.900 0.074 0.000 1.395 138 G CA -0.798 44.277 45.100 -0.040 0.000 0.901 138 G HN 0.513 nan 8.290 nan 0.000 0.519 139 F N -2.177 117.777 119.950 0.007 0.000 2.643 139 F HA 0.771 5.400 4.527 0.169 0.000 0.314 139 F C -1.610 174.267 175.800 0.129 0.000 1.096 139 F CA -1.890 56.137 58.000 0.045 0.000 0.953 139 F CB 1.933 40.928 39.000 -0.009 0.000 1.345 139 F HN 0.565 nan 8.300 nan 0.000 0.468 140 Y N 2.075 122.518 120.300 0.238 0.000 2.335 140 Y HA 0.414 5.066 4.550 0.171 0.000 0.338 140 Y C -0.852 175.194 175.900 0.242 0.000 0.977 140 Y CA -0.852 57.340 58.100 0.152 0.000 1.114 140 Y CB 0.605 39.121 38.460 0.094 0.000 1.182 140 Y HN 0.777 nan 8.280 nan 0.000 0.463 141 H N 8.794 127.705 119.070 -0.266 0.000 2.723 141 H HA 0.227 4.885 4.556 0.170 0.000 0.294 141 H C -1.942 172.974 175.328 -0.687 0.000 1.079 141 H CA -2.110 53.775 56.048 -0.271 0.000 1.411 141 H CB 1.835 31.540 29.762 -0.094 0.000 1.439 141 H HN 0.584 nan 8.280 nan 0.000 0.474 142 P HA -0.136 nan 4.420 nan 0.000 0.216 142 P C 0.868 178.114 177.300 -0.089 0.000 1.150 142 P CA 1.040 63.974 63.100 -0.277 0.000 0.837 142 P CB 0.641 32.325 31.700 -0.028 0.000 0.786 143 D N -1.118 119.321 120.400 0.065 0.000 2.091 143 D HA -0.101 4.641 4.640 0.170 0.000 0.199 143 D C 1.949 178.236 176.300 -0.022 0.000 0.980 143 D CA 2.100 56.128 54.000 0.046 0.000 0.831 143 D CB -1.242 39.603 40.800 0.076 0.000 0.987 143 D HN 0.249 nan 8.370 nan 0.000 0.460 144 T N -1.175 113.333 114.554 -0.076 0.000 3.113 144 T HA -0.034 4.419 4.350 0.170 0.000 0.256 144 T C 1.275 175.925 174.700 -0.082 0.000 1.131 144 T CA 1.107 63.139 62.100 -0.114 0.000 1.074 144 T CB -0.071 68.671 68.868 -0.211 0.000 0.944 144 T HN 0.391 nan 8.240 nan 0.000 0.516 145 K N -0.245 120.074 120.400 -0.135 0.000 3.495 145 K HA -0.253 4.169 4.320 0.170 0.000 0.315 145 K C -0.350 176.281 176.600 0.051 0.000 1.301 145 K CA 1.601 57.856 56.287 -0.053 0.000 0.985 145 K CB -1.812 30.757 32.500 0.114 0.000 1.244 145 K HN 0.493 nan 8.250 nan 0.000 0.433 146 E N 1.580 121.761 120.200 -0.032 0.000 2.313 146 E HA 0.457 4.909 4.350 0.170 0.000 0.272 146 E C -0.412 176.215 176.600 0.046 0.000 1.038 146 E CA -0.704 55.707 56.400 0.018 0.000 0.863 146 E CB 1.001 30.680 29.700 -0.036 0.000 1.060 146 E HN 0.399 nan 8.360 nan 0.000 0.402 147 I N 4.719 125.322 120.570 0.055 0.000 2.336 147 I HA 0.446 4.718 4.170 0.170 0.000 0.292 147 I C -0.953 175.086 176.117 -0.129 0.000 0.991 147 I CA -0.725 60.576 61.300 0.001 0.000 1.227 147 I CB 0.577 38.609 38.000 0.052 0.000 1.366 147 I HN 0.560 nan 8.210 nan 0.000 0.466 148 I N 7.263 127.630 120.570 -0.339 0.000 2.474 148 I HA 0.412 4.684 4.170 0.170 0.000 0.294 148 I C 0.221 176.110 176.117 -0.380 0.000 1.005 148 I CA -0.300 60.784 61.300 -0.359 0.000 1.113 148 I CB 1.978 39.712 38.000 -0.443 0.000 1.289 148 I HN 0.757 nan 8.210 nan 0.000 0.436 149 T N 4.367 118.828 114.554 -0.154 0.000 2.868 149 T HA 0.271 4.723 4.350 0.170 0.000 0.292 149 T C 1.312 175.995 174.700 -0.028 0.000 1.028 149 T CA -0.647 61.415 62.100 -0.063 0.000 1.059 149 T CB 1.135 70.026 68.868 0.039 0.000 0.991 149 T HN 0.596 nan 8.240 nan 0.000 0.531 150 L N 0.777 122.022 121.223 0.036 0.000 2.141 150 L HA -0.076 4.366 4.340 0.170 0.000 0.209 150 L C 3.011 180.131 176.870 0.417 0.000 1.094 150 L CA 1.704 56.580 54.840 0.061 0.000 0.763 150 L CB -0.713 41.341 42.059 -0.009 0.000 0.908 150 L HN 0.891 nan 8.230 nan 0.000 0.437 151 E N -0.317 120.160 120.200 0.462 0.000 2.106 151 E HA -0.220 4.232 4.350 0.170 0.000 0.192 151 E C 1.627 178.425 176.600 0.329 0.000 0.984 151 E CA 1.146 57.763 56.400 0.361 0.000 0.806 151 E CB -0.316 29.469 29.700 0.143 0.000 0.750 151 E HN 0.434 nan 8.360 nan 0.000 0.458 152 N N 1.106 119.953 118.700 0.246 0.000 2.270 152 N HA -0.036 4.806 4.740 0.170 0.000 0.181 152 N C 1.840 177.377 175.510 0.045 0.000 1.016 152 N CA 1.308 54.489 53.050 0.219 0.000 0.870 152 N CB -0.142 38.471 38.487 0.210 0.000 0.979 152 N HN 0.331 nan 8.380 nan 0.000 0.431 153 A N 1.059 123.965 122.820 0.142 0.000 1.930 153 A HA -0.095 4.327 4.320 0.170 0.000 0.217 153 A C 2.208 180.030 177.584 0.396 0.000 1.175 153 A CA 0.825 53.042 52.037 0.300 0.000 0.627 153 A CB -0.607 18.630 19.000 0.395 0.000 0.815 153 A HN 0.251 nan 8.150 nan 0.000 0.443 154 L N 0.290 121.748 121.223 0.391 0.000 2.012 154 L HA -0.054 4.388 4.340 0.170 0.000 0.210 154 L C 2.352 179.006 176.870 -0.359 0.000 1.073 154 L CA 2.564 57.506 54.840 0.169 0.000 0.748 154 L CB -1.208 41.044 42.059 0.321 0.000 0.891 154 L HN 0.275 nan 8.230 nan 0.000 0.431 155 G N -0.383 107.946 108.800 -0.785 0.000 2.440 155 G HA2 -0.298 3.764 3.960 0.170 0.000 0.218 155 G HA3 -0.298 3.764 3.960 0.170 0.000 0.218 155 G C 1.593 175.673 174.900 -1.367 0.000 1.154 155 G CA 0.992 45.069 45.100 -1.706 0.000 0.767 155 G HN 0.440 nan 8.290 nan 0.000 0.552 156 L N -0.639 119.789 121.223 -1.326 0.000 2.046 156 L HA 0.017 4.460 4.340 0.170 0.000 0.208 156 L C 2.497 179.165 176.870 -0.338 0.000 1.077 156 L CA 1.572 55.840 54.840 -0.953 0.000 0.747 156 L CB -0.604 41.104 42.059 -0.584 0.000 0.896 156 L HN 0.311 nan 8.230 nan 0.000 0.432 157 Y N -1.942 118.295 120.300 -0.105 0.000 2.475 157 Y HA -0.039 4.611 4.550 0.168 0.000 0.289 157 Y C 2.362 178.260 175.900 -0.002 0.000 1.121 157 Y CA 0.970 59.094 58.100 0.041 0.000 1.257 157 Y CB -0.313 38.149 38.460 0.003 0.000 1.026 157 Y HN -0.031 nan 8.280 nan 0.000 0.555 158 V N -0.919 118.953 119.914 -0.070 0.000 2.295 158 V HA -0.322 3.900 4.120 0.170 0.000 0.246 158 V C 2.102 178.287 176.094 0.152 0.000 1.049 158 V CA 2.030 64.322 62.300 -0.013 0.000 1.024 158 V CB -0.754 30.898 31.823 -0.284 0.000 0.648 158 V HN 0.680 nan 8.190 nan 0.000 0.447 159 W N 0.773 122.026 121.300 -0.079 0.000 2.333 159 W HA -0.281 4.489 4.660 0.183 0.000 0.316 159 W C 2.605 179.220 176.519 0.160 0.000 1.215 159 W CA 2.298 59.674 57.345 0.052 0.000 1.278 159 W CB -0.606 28.867 29.460 0.021 0.000 1.154 159 W HN 0.458 nan 8.180 nan 0.000 0.486 160 H N 0.009 119.050 119.070 -0.048 0.000 2.319 160 H HA -0.146 4.516 4.556 0.177 0.000 0.299 160 H C 2.314 177.618 175.328 -0.040 0.000 1.092 160 H CA 2.790 58.712 56.048 -0.210 0.000 1.302 160 H CB -0.564 29.314 29.762 0.192 0.000 1.373 160 H HN 0.070 nan 8.280 nan 0.000 0.497 161 S N -0.402 115.373 115.700 0.125 0.000 2.359 161 S HA -0.210 4.362 4.470 0.170 0.000 0.223 161 S C 1.971 176.408 174.600 -0.272 0.000 1.039 161 S CA 1.540 59.749 58.200 0.015 0.000 1.042 161 S CB -0.370 62.899 63.200 0.115 0.000 0.915 161 S HN 0.643 nan 8.310 nan 0.000 0.439 162 H N -0.757 118.213 119.070 -0.167 0.000 2.502 162 H HA 0.010 4.671 4.556 0.174 0.000 0.283 162 H C 2.215 177.346 175.328 -0.329 0.000 1.015 162 H CA 1.399 57.337 56.048 -0.183 0.000 1.298 162 H CB -0.239 29.473 29.762 -0.084 0.000 1.411 162 H HN 0.552 nan 8.280 nan 0.000 0.556 163 H N 0.613 119.315 119.070 -0.613 0.000 2.293 163 H HA -0.137 4.527 4.556 0.181 0.000 0.300 163 H C 2.073 176.800 175.328 -1.002 0.000 1.082 163 H CA 1.942 57.454 56.048 -0.893 0.000 1.308 163 H CB -0.206 28.637 29.762 -1.533 0.000 1.375 163 H HN 0.266 nan 8.280 nan 0.000 0.495 164 H N -0.295 118.123 119.070 -1.086 0.000 2.395 164 H HA -0.023 4.632 4.556 0.166 0.000 0.299 164 H C 2.631 177.608 175.328 -0.585 0.000 1.070 164 H CA 1.387 56.842 56.048 -0.989 0.000 1.356 164 H CB -0.022 29.368 29.762 -0.619 0.000 1.401 164 H HN 0.406 nan 8.280 nan 0.000 0.524 165 I N 0.570 120.945 120.570 -0.325 0.000 2.286 165 I HA -0.233 4.039 4.170 0.170 0.000 0.248 165 I C 2.691 178.705 176.117 -0.171 0.000 1.115 165 I CA 0.997 62.167 61.300 -0.215 0.000 1.392 165 I CB -0.201 37.665 38.000 -0.223 0.000 1.065 165 I HN 0.142 nan 8.210 nan 0.000 0.418 166 A N -0.256 122.435 122.820 -0.215 0.000 1.969 166 A HA -0.218 4.204 4.320 0.170 0.000 0.218 166 A C 2.043 179.574 177.584 -0.088 0.000 1.169 166 A CA 1.364 53.327 52.037 -0.123 0.000 0.635 166 A CB -1.073 17.873 19.000 -0.090 0.000 0.810 166 A HN 0.480 nan 8.150 nan 0.000 0.445 167 H N -0.598 118.283 119.070 -0.314 0.000 2.352 167 H HA -0.111 4.540 4.556 0.160 0.000 0.299 167 H C 1.923 177.138 175.328 -0.188 0.000 1.097 167 H CA 1.455 57.270 56.048 -0.389 0.000 1.311 167 H CB -0.095 29.115 29.762 -0.919 0.000 1.377 167 H HN 0.473 nan 8.280 nan 0.000 0.504 168 I N 0.358 120.916 120.570 -0.020 0.000 2.233 168 I HA -0.197 4.075 4.170 0.170 0.000 0.243 168 I C 2.713 178.847 176.117 0.029 0.000 1.093 168 I CA 1.485 62.799 61.300 0.025 0.000 1.380 168 I CB -0.253 37.748 38.000 0.002 0.000 1.067 168 I HN 0.397 nan 8.210 nan 0.000 0.413 169 T N -2.024 112.532 114.554 0.004 0.000 2.904 169 T HA -0.081 4.371 4.350 0.170 0.000 0.267 169 T C 1.722 176.420 174.700 -0.004 0.000 1.059 169 T CA 0.815 62.921 62.100 0.010 0.000 1.137 169 T CB -0.202 68.671 68.868 0.008 0.000 0.879 169 T HN 0.105 nan 8.240 nan 0.000 0.467 170 E N 1.210 121.408 120.200 -0.004 0.000 2.072 170 E HA 0.041 4.493 4.350 0.170 0.000 0.191 170 E C 2.032 178.599 176.600 -0.056 0.000 0.985 170 E CA 0.505 56.898 56.400 -0.011 0.000 0.801 170 E CB -0.765 28.949 29.700 0.023 0.000 0.750 170 E HN 0.460 nan 8.360 nan 0.000 0.452 171 L N 0.387 121.580 121.223 -0.051 0.000 2.017 171 L HA -0.127 4.315 4.340 0.170 0.000 0.208 171 L C 2.299 178.962 176.870 -0.346 0.000 1.073 171 L CA 2.028 56.778 54.840 -0.150 0.000 0.745 171 L CB -0.989 41.040 42.059 -0.050 0.000 0.894 171 L HN 0.057 nan 8.230 nan 0.000 0.432 172 S N -0.627 114.957 115.700 -0.193 0.000 2.382 172 S HA -0.222 4.350 4.470 0.170 0.000 0.228 172 S C 2.299 176.773 174.600 -0.209 0.000 1.027 172 S CA 1.323 59.427 58.200 -0.160 0.000 0.991 172 S CB -0.460 62.804 63.200 0.107 0.000 0.823 172 S HN 0.589 nan 8.310 nan 0.000 0.469 173 R N 1.202 121.622 120.500 -0.132 0.000 2.090 173 R HA 0.066 4.508 4.340 0.170 0.000 0.228 173 R C 1.526 177.736 176.300 -0.149 0.000 1.110 173 R CA 0.410 56.451 56.100 -0.097 0.000 0.973 173 R CB -0.380 29.891 30.300 -0.048 0.000 0.869 173 R HN 0.361 nan 8.270 nan 0.000 0.440 177 W N 1.223 122.528 121.300 0.009 0.000 1.966 177 W HA 0.748 5.404 4.660 -0.007 0.000 0.367 177 W C 0.876 177.399 176.519 0.006 0.000 1.451 177 W CA -0.936 56.413 57.345 0.006 0.000 1.538 177 W CB -0.229 29.235 29.460 0.007 0.000 1.251 177 W HN -0.018 nan 8.180 nan 0.000 0.671 178 S N 0.000 115.849 115.700 0.248 0.000 2.498 178 S HA 0.000 4.572 4.470 0.170 0.000 0.327 178 S CA 0.000 58.281 58.200 0.134 0.000 1.107 178 S CB 0.000 63.250 63.200 0.084 0.000 0.593 178 S HN 0.000 nan 8.310 nan 0.000 0.517