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 3f0u_1_X DATA FIRST_RESID 1 DATA SEQUENCE TLSILVAHDL QRVIGFENQL PWHLPNDLKH VKKLSTGHTL VMGRKTFESI DATA SEQUENCE GKPLPNRRNV VLTSDTSFNV EGVDVIHSIE DIYQLPGHVF IFGGQTLYEE DATA SEQUENCE MIDKVDDMYI TVIEGKFRGD TFFPPYTFED WEVASSVEGK LDEKNTIPHT DATA SEQUENCE FLHLIRK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.650 174.700 -0.083 0.000 1.109 1 T CA 0.000 61.989 62.100 -0.184 0.000 1.349 1 T CB 0.000 68.540 68.868 -0.546 0.000 0.612 2 L N 3.037 124.258 121.223 -0.003 0.000 2.343 2 L HA 0.843 5.182 4.340 -0.001 0.000 0.278 2 L C -0.736 176.202 176.870 0.113 0.000 0.996 2 L CA 0.113 54.991 54.840 0.063 0.000 0.831 2 L CB 1.472 43.600 42.059 0.116 0.000 1.232 2 L HN 0.712 nan 8.230 nan 0.000 0.413 3 S N 4.880 120.644 115.700 0.106 0.000 2.542 3 S HA 0.653 5.123 4.470 -0.001 0.000 0.293 3 S C -0.373 174.412 174.600 0.309 0.000 1.089 3 S CA -0.572 57.769 58.200 0.236 0.000 0.961 3 S CB 1.740 65.142 63.200 0.336 0.000 1.062 3 S HN 0.510 nan 8.310 nan 0.000 0.483 4 I N 2.223 123.001 120.570 0.348 0.000 2.472 4 I HA 0.369 4.538 4.170 -0.001 0.000 0.290 4 I C -0.983 175.413 176.117 0.465 0.000 1.016 4 I CA -0.566 60.978 61.300 0.406 0.000 1.348 4 I CB 1.157 39.345 38.000 0.313 0.000 1.417 4 I HN 0.333 nan 8.210 nan 0.000 0.521 5 L N 8.289 129.814 121.223 0.504 0.000 2.406 5 L HA 0.690 5.029 4.340 -0.001 0.000 0.270 5 L C -1.199 175.849 176.870 0.297 0.000 0.982 5 L CA -0.354 54.735 54.840 0.415 0.000 0.843 5 L CB 1.471 43.793 42.059 0.439 0.000 1.225 5 L HN 0.378 nan 8.230 nan 0.000 0.412 6 V N 4.039 124.000 119.914 0.078 0.000 3.120 6 V HA 0.950 5.069 4.120 -0.001 0.000 0.303 6 V C -1.287 174.746 176.094 -0.101 0.000 1.238 6 V CA 0.065 62.319 62.300 -0.078 0.000 1.008 6 V CB 2.336 33.820 31.823 -0.564 0.000 1.064 6 V HN 1.047 nan 8.190 nan 0.000 0.434 7 A N 3.588 126.395 122.820 -0.021 0.000 2.318 7 A HA 0.948 5.268 4.320 -0.001 0.000 0.317 7 A C -1.004 176.632 177.584 0.086 0.000 1.159 7 A CA -0.170 51.855 52.037 -0.020 0.000 0.799 7 A CB 0.733 19.826 19.000 0.155 0.000 1.194 7 A HN 1.784 nan 8.150 nan 0.000 0.479 8 H N 0.223 119.217 119.070 -0.127 0.000 2.895 8 H HA 0.719 5.275 4.556 -0.001 0.000 0.373 8 H C -0.673 174.546 175.328 -0.182 0.000 1.174 8 H CA -0.694 55.328 56.048 -0.044 0.000 1.144 8 H CB 1.071 30.797 29.762 -0.059 0.000 1.793 8 H HN 0.521 nan 8.280 nan 0.000 0.551 9 D N 1.504 122.002 120.400 0.163 0.000 2.478 9 D HA 0.027 4.667 4.640 -0.001 0.000 0.274 9 D C 1.173 177.609 176.300 0.228 0.000 1.234 9 D CA -0.742 53.291 54.000 0.055 0.000 1.069 9 D CB 0.525 41.428 40.800 0.172 0.000 1.113 9 D HN 0.599 nan 8.370 nan 0.000 0.571 10 L N -1.313 119.999 121.223 0.149 0.000 2.265 10 L HA -0.147 4.192 4.340 -0.001 0.000 0.215 10 L C 1.866 178.824 176.870 0.148 0.000 1.117 10 L CA 1.253 56.174 54.840 0.135 0.000 0.782 10 L CB -0.452 41.656 42.059 0.081 0.000 0.914 10 L HN 0.375 nan 8.230 nan 0.000 0.441 11 Q N -0.637 119.272 119.800 0.182 0.000 2.188 11 Q HA 0.190 4.529 4.340 -0.001 0.000 0.212 11 Q C 0.097 176.268 176.000 0.286 0.000 0.846 11 Q CA -0.227 55.705 55.803 0.214 0.000 0.989 11 Q CB 0.761 29.652 28.738 0.256 0.000 1.114 11 Q HN 0.229 nan 8.270 nan 0.000 0.488 12 R N -0.877 119.723 120.500 0.166 0.000 3.936 12 R HA -0.135 4.204 4.340 -0.001 0.000 0.366 12 R C -0.455 175.905 176.300 0.101 0.000 1.158 12 R CA 0.240 56.373 56.100 0.054 0.000 0.969 12 R CB -2.176 28.166 30.300 0.070 0.000 1.504 12 R HN 0.047 nan 8.270 nan 0.000 0.538 13 V N 2.209 122.080 119.914 -0.071 0.000 2.617 13 V HA -0.062 4.057 4.120 -0.001 0.000 0.304 13 V C 1.867 177.985 176.094 0.041 0.000 1.040 13 V CA 1.472 63.538 62.300 -0.389 0.000 1.149 13 V CB 0.690 32.403 31.823 -0.184 0.000 0.914 13 V HN 0.371 nan 8.190 nan 0.000 0.487 14 I N 1.699 122.242 120.570 -0.045 0.000 4.312 14 I HA 0.641 4.810 4.170 -0.001 0.000 0.324 14 I C 0.753 176.780 176.117 -0.151 0.000 1.298 14 I CA 0.335 61.679 61.300 0.073 0.000 1.231 14 I CB 0.808 38.927 38.000 0.198 0.000 1.152 14 I HN 0.616 nan 8.210 nan 0.000 0.421 15 G N 0.949 109.652 108.800 -0.161 0.000 2.704 15 G HA2 0.576 4.535 3.960 -0.001 0.000 0.293 15 G HA3 0.576 4.535 3.960 -0.001 0.000 0.293 15 G C -2.184 172.708 174.900 -0.014 0.000 1.421 15 G CA -0.480 44.526 45.100 -0.157 0.000 0.870 15 G HN 0.109 nan 8.290 nan 0.000 0.492 16 F N 0.582 120.422 119.950 -0.184 0.000 2.585 16 F HA 0.476 5.003 4.527 -0.001 0.000 0.319 16 F C 0.432 176.181 175.800 -0.085 0.000 1.165 16 F CA -0.472 57.467 58.000 -0.102 0.000 0.949 16 F CB 1.688 40.642 39.000 -0.077 0.000 1.218 16 F HN 0.742 nan 8.300 nan 0.000 0.453 17 E N 4.644 124.448 120.200 -0.659 0.000 2.252 17 E HA -0.324 4.025 4.350 -0.001 0.000 0.218 17 E C -0.291 176.154 176.600 -0.260 0.000 1.253 17 E CA 0.751 56.830 56.400 -0.534 0.000 0.705 17 E CB -1.113 28.155 29.700 -0.719 0.000 1.172 17 E HN 0.795 nan 8.360 nan 0.000 0.369 18 N N -0.156 118.433 118.700 -0.185 0.000 2.725 18 N HA -0.206 4.533 4.740 -0.001 0.000 0.249 18 N C -0.483 174.951 175.510 -0.128 0.000 1.103 18 N CA 1.797 54.771 53.050 -0.127 0.000 0.707 18 N CB -0.657 37.768 38.487 -0.103 0.000 1.043 18 N HN 0.605 nan 8.380 nan 0.000 0.553 19 Q N -0.800 118.915 119.800 -0.141 0.000 2.495 19 Q HA 0.542 4.881 4.340 -0.001 0.000 0.287 19 Q C -0.488 175.371 176.000 -0.236 0.000 1.078 19 Q CA -0.994 54.715 55.803 -0.156 0.000 0.793 19 Q CB 1.523 30.188 28.738 -0.121 0.000 1.459 19 Q HN 0.054 nan 8.270 nan 0.000 0.422 20 L N 2.361 123.385 121.223 -0.331 0.000 2.416 20 L HA 0.144 4.484 4.340 -0.001 0.000 0.272 20 L C -1.660 174.784 176.870 -0.709 0.000 1.161 20 L CA -0.889 53.565 54.840 -0.643 0.000 0.845 20 L CB 0.380 42.025 42.059 -0.692 0.000 1.119 20 L HN 0.535 nan 8.230 nan 0.000 0.464 21 P HA -0.027 nan 4.420 nan 0.000 0.233 21 P C -1.259 175.793 177.300 -0.414 0.000 1.167 21 P CA 0.443 63.202 63.100 -0.569 0.000 0.770 21 P CB 0.064 31.487 31.700 -0.462 0.000 0.837 22 W N -1.840 119.265 121.300 -0.324 0.000 2.902 22 W HA 0.642 5.301 4.660 -0.001 0.000 0.346 22 W C -0.867 175.623 176.519 -0.049 0.000 1.139 22 W CA -1.227 55.977 57.345 -0.236 0.000 1.139 22 W CB 0.102 29.265 29.460 -0.495 0.000 1.439 22 W HN -0.228 nan 8.180 nan 0.000 0.558 23 H N 1.833 121.010 119.070 0.178 0.000 2.638 23 H HA 0.591 5.146 4.556 -0.001 0.000 0.317 23 H C -1.668 173.727 175.328 0.111 0.000 1.006 23 H CA -0.846 55.264 56.048 0.103 0.000 1.222 23 H CB 1.101 30.896 29.762 0.054 0.000 1.419 23 H HN 0.499 nan 8.280 nan 0.000 0.489 24 L N 8.814 129.878 121.223 -0.266 0.000 2.490 24 L HA 0.371 4.710 4.340 -0.001 0.000 0.256 24 L C -2.136 174.565 176.870 -0.283 0.000 1.089 24 L CA -1.956 52.730 54.840 -0.257 0.000 0.916 24 L CB 1.801 43.718 42.059 -0.237 0.000 1.188 24 L HN 0.543 nan 8.230 nan 0.000 0.476 25 P HA -0.103 nan 4.420 nan 0.000 0.216 25 P C 0.950 178.220 177.300 -0.050 0.000 1.150 25 P CA 1.159 64.159 63.100 -0.166 0.000 0.843 25 P CB 0.304 31.948 31.700 -0.094 0.000 0.787 26 N N -0.413 118.275 118.700 -0.020 0.000 2.137 26 N HA -0.192 4.547 4.740 -0.001 0.000 0.190 26 N C 1.528 177.146 175.510 0.181 0.000 1.017 26 N CA 1.642 54.758 53.050 0.110 0.000 0.859 26 N CB -1.053 37.588 38.487 0.256 0.000 1.002 26 N HN 0.269 nan 8.380 nan 0.000 0.428 27 D N 0.165 120.635 120.400 0.117 0.000 2.194 27 D HA 0.021 4.660 4.640 -0.001 0.000 0.204 27 D C 2.006 178.412 176.300 0.176 0.000 0.964 27 D CA 0.407 54.548 54.000 0.234 0.000 0.846 27 D CB 0.056 40.919 40.800 0.105 0.000 0.962 27 D HN 0.142 nan 8.370 nan 0.000 0.490 28 L N 0.091 121.357 121.223 0.072 0.000 2.046 28 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 28 L C 2.515 179.408 176.870 0.037 0.000 1.077 28 L CA 1.060 55.932 54.840 0.053 0.000 0.747 28 L CB -0.462 41.605 42.059 0.012 0.000 0.896 28 L HN 0.041 nan 8.230 nan 0.000 0.432 29 K N -0.682 119.735 120.400 0.028 0.000 2.057 29 K HA -0.253 4.066 4.320 -0.001 0.000 0.207 29 K C 2.138 178.719 176.600 -0.033 0.000 1.049 29 K CA 1.730 58.014 56.287 -0.005 0.000 0.931 29 K CB -0.318 32.182 32.500 -0.000 0.000 0.714 29 K HN 0.278 nan 8.250 nan 0.000 0.440 30 H N 0.764 119.755 119.070 -0.131 0.000 2.319 30 H HA -0.111 4.444 4.556 -0.001 0.000 0.299 30 H C 1.798 177.014 175.328 -0.187 0.000 1.092 30 H CA 1.823 57.729 56.048 -0.237 0.000 1.302 30 H CB -0.245 29.330 29.762 -0.312 0.000 1.373 30 H HN -0.093 nan 8.280 nan 0.000 0.497 31 V N 0.991 120.832 119.914 -0.122 0.000 2.295 31 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 31 V C 2.514 178.461 176.094 -0.246 0.000 1.049 31 V CA 2.096 64.296 62.300 -0.167 0.000 1.024 31 V CB -0.392 31.489 31.823 0.096 0.000 0.648 31 V HN 0.411 nan 8.190 nan 0.000 0.447 32 K N 0.016 120.325 120.400 -0.151 0.000 2.057 32 K HA -0.210 4.109 4.320 -0.001 0.000 0.207 32 K C 2.214 178.694 176.600 -0.200 0.000 1.049 32 K CA 1.531 57.726 56.287 -0.154 0.000 0.931 32 K CB -0.313 32.135 32.500 -0.087 0.000 0.714 32 K HN 0.384 nan 8.250 nan 0.000 0.440 33 K N 0.925 121.198 120.400 -0.211 0.000 2.026 33 K HA -0.050 4.270 4.320 -0.001 0.000 0.208 33 K C 2.287 178.724 176.600 -0.271 0.000 1.048 33 K CA 0.854 57.017 56.287 -0.206 0.000 0.929 33 K CB -0.057 32.330 32.500 -0.188 0.000 0.713 33 K HN 0.012 nan 8.250 nan 0.000 0.439 34 L N 0.474 121.426 121.223 -0.453 0.000 2.093 34 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 34 L C 2.168 178.692 176.870 -0.577 0.000 1.085 34 L CA 1.591 56.075 54.840 -0.595 0.000 0.755 34 L CB -0.192 41.287 42.059 -0.967 0.000 0.904 34 L HN 0.325 nan 8.230 nan 0.000 0.435 35 S N -3.396 111.956 115.700 -0.581 0.000 2.540 35 S HA 0.067 4.536 4.470 -0.001 0.000 0.218 35 S C 0.844 175.346 174.600 -0.162 0.000 0.977 35 S CA -0.429 57.462 58.200 -0.516 0.000 0.918 35 S CB -0.167 62.592 63.200 -0.736 0.000 0.806 35 S HN 0.136 nan 8.310 nan 0.000 0.496 36 T N 2.813 117.270 114.554 -0.161 0.000 2.902 36 T HA 0.456 4.805 4.350 -0.001 0.000 0.301 36 T C 1.322 175.864 174.700 -0.263 0.000 1.012 36 T CA 1.013 63.015 62.100 -0.163 0.000 1.151 36 T CB 0.342 69.127 68.868 -0.138 0.000 0.946 36 T HN 0.930 nan 8.240 nan 0.000 0.542 37 G N 2.396 111.040 108.800 -0.259 0.000 2.162 37 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.260 37 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.260 37 G C 0.068 174.690 174.900 -0.465 0.000 0.976 37 G CA 0.711 45.597 45.100 -0.357 0.000 0.655 37 G HN 0.854 nan 8.290 nan 0.000 0.533 38 H N -1.010 118.060 119.070 -0.000 0.000 3.779 38 H HA 0.778 5.333 4.556 -0.001 0.000 0.320 38 H C -0.093 175.255 175.328 0.032 0.000 1.666 38 H CA -0.043 56.043 56.048 0.062 0.000 1.439 38 H CB 1.105 30.980 29.762 0.188 0.000 1.281 38 H HN 0.133 nan 8.280 nan 0.000 0.809 39 T N 1.593 116.288 114.554 0.236 0.000 2.848 39 T HA 0.430 4.779 4.350 -0.001 0.000 0.285 39 T C -0.863 173.897 174.700 0.100 0.000 0.995 39 T CA -0.741 61.419 62.100 0.101 0.000 0.970 39 T CB 0.755 69.665 68.868 0.070 0.000 0.976 39 T HN 0.188 nan 8.240 nan 0.000 0.441 40 L N 2.824 124.029 121.223 -0.031 0.000 2.295 40 L HA 0.728 5.068 4.340 -0.001 0.000 0.285 40 L C -0.570 176.293 176.870 -0.012 0.000 1.035 40 L CA -1.108 53.675 54.840 -0.094 0.000 0.806 40 L CB 1.593 43.411 42.059 -0.403 0.000 1.214 40 L HN 0.308 nan 8.230 nan 0.000 0.426 41 V N 4.744 124.691 119.914 0.055 0.000 2.448 41 V HA 0.564 4.683 4.120 -0.001 0.000 0.295 41 V C 0.028 176.169 176.094 0.079 0.000 1.025 41 V CA -0.448 61.870 62.300 0.030 0.000 0.859 41 V CB 1.654 33.474 31.823 -0.005 0.000 0.988 41 V HN 0.823 nan 8.190 nan 0.000 0.431 42 M N 3.332 122.960 119.600 0.046 0.000 2.575 42 M HA 0.863 5.342 4.480 -0.001 0.000 0.284 42 M C 0.072 176.357 176.300 -0.025 0.000 1.253 42 M CA -0.586 54.750 55.300 0.060 0.000 0.861 42 M CB 2.142 34.862 32.600 0.200 0.000 1.733 42 M HN 0.582 nan 8.290 nan 0.000 0.462 43 G N 0.776 109.547 108.800 -0.049 0.000 2.606 43 G HA2 0.220 4.179 3.960 -0.001 0.000 0.252 43 G HA3 0.220 4.179 3.960 -0.001 0.000 0.252 43 G C 0.434 175.314 174.900 -0.035 0.000 1.206 43 G CA -0.520 44.538 45.100 -0.069 0.000 0.861 43 G HN 0.918 nan 8.290 nan 0.000 0.561 44 R N 0.434 120.890 120.500 -0.073 0.000 2.105 44 R HA -0.080 4.259 4.340 -0.001 0.000 0.239 44 R C 2.213 178.563 176.300 0.084 0.000 1.135 44 R CA 1.627 57.700 56.100 -0.045 0.000 0.967 44 R CB -0.357 29.884 30.300 -0.098 0.000 0.861 44 R HN 0.640 nan 8.270 nan 0.000 0.442 45 K N -0.710 119.714 120.400 0.039 0.000 2.057 45 K HA -0.058 4.261 4.320 -0.001 0.000 0.206 45 K C 2.120 178.737 176.600 0.029 0.000 1.050 45 K CA 1.871 58.179 56.287 0.035 0.000 0.935 45 K CB -0.175 32.328 32.500 0.004 0.000 0.715 45 K HN 0.175 nan 8.250 nan 0.000 0.439 46 T N 1.373 115.941 114.554 0.024 0.000 2.684 46 T HA -0.193 4.157 4.350 -0.001 0.000 0.267 46 T C 1.488 176.227 174.700 0.065 0.000 1.036 46 T CA 1.472 63.582 62.100 0.015 0.000 1.148 46 T CB -0.386 68.482 68.868 0.000 0.000 0.863 46 T HN 0.222 nan 8.240 nan 0.000 0.436 47 F N 2.142 122.107 119.950 0.025 0.000 2.095 47 F HA -0.135 4.391 4.527 -0.001 0.000 0.298 47 F C 2.417 178.263 175.800 0.077 0.000 1.104 47 F CA 1.330 59.373 58.000 0.071 0.000 1.232 47 F CB -0.079 38.978 39.000 0.095 0.000 0.987 47 F HN 0.006 nan 8.300 nan 0.000 0.475 48 E N 0.221 120.443 120.200 0.037 0.000 2.204 48 E HA -0.175 4.174 4.350 -0.001 0.000 0.195 48 E C 2.403 178.922 176.600 -0.134 0.000 0.990 48 E CA 1.196 57.569 56.400 -0.046 0.000 0.821 48 E CB -0.720 29.043 29.700 0.105 0.000 0.750 48 E HN 0.548 nan 8.360 nan 0.000 0.477 49 S N 0.039 115.669 115.700 -0.115 0.000 2.447 49 S HA -0.070 4.399 4.470 -0.001 0.000 0.233 49 S C 1.746 176.256 174.600 -0.150 0.000 1.006 49 S CA 0.597 58.728 58.200 -0.115 0.000 0.957 49 S CB 0.011 63.153 63.200 -0.098 0.000 0.773 49 S HN 0.075 nan 8.310 nan 0.000 0.507 50 I N 0.568 121.000 120.570 -0.228 0.000 3.300 50 I HA 0.331 4.500 4.170 -0.001 0.000 0.279 50 I C 2.302 178.233 176.117 -0.309 0.000 1.172 50 I CA 1.142 62.304 61.300 -0.230 0.000 1.431 50 I CB -1.571 36.318 38.000 -0.185 0.000 1.240 50 I HN 0.507 nan 8.210 nan 0.000 0.453 51 G N 2.278 110.731 108.800 -0.577 0.000 2.199 51 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.254 51 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.254 51 G C 0.335 175.011 174.900 -0.374 0.000 0.982 51 G CA 0.615 45.422 45.100 -0.488 0.000 0.632 51 G HN 0.571 nan 8.290 nan 0.000 0.529 52 K N -0.107 120.084 120.400 -0.349 0.000 2.502 52 K HA 0.727 5.046 4.320 -0.001 0.000 0.257 52 K C -3.118 173.554 176.600 0.121 0.000 0.938 52 K CA -2.110 54.167 56.287 -0.015 0.000 0.819 52 K CB 2.807 35.306 32.500 -0.002 0.000 1.333 52 K HN 0.030 nan 8.250 nan 0.000 0.434 53 P HA 0.018 nan 4.420 nan 0.000 0.272 53 P C -0.512 176.862 177.300 0.124 0.000 1.223 53 P CA -0.472 62.798 63.100 0.284 0.000 0.784 53 P CB 0.686 32.507 31.700 0.201 0.000 0.923 54 L N 4.168 125.443 121.223 0.087 0.000 2.361 54 L HA 0.221 4.560 4.340 -0.001 0.000 0.278 54 L C -1.982 174.886 176.870 -0.003 0.000 1.113 54 L CA -1.861 52.993 54.840 0.023 0.000 0.849 54 L CB 0.807 42.855 42.059 -0.019 0.000 1.155 54 L HN 0.231 nan 8.230 nan 0.000 0.452 55 P HA 0.071 nan 4.420 nan 0.000 0.270 55 P C -0.455 176.821 177.300 -0.041 0.000 1.223 55 P CA 0.088 63.177 63.100 -0.017 0.000 0.785 55 P CB 0.294 31.986 31.700 -0.013 0.000 0.923 56 N N -1.604 117.070 118.700 -0.043 0.000 2.829 56 N HA -0.189 4.550 4.740 -0.001 0.000 0.250 56 N C -0.141 175.320 175.510 -0.081 0.000 1.090 56 N CA 0.428 53.442 53.050 -0.060 0.000 0.781 56 N CB -0.994 37.455 38.487 -0.063 0.000 1.124 56 N HN 0.577 nan 8.380 nan 0.000 0.559 57 R N -0.821 119.635 120.500 -0.073 0.000 2.733 57 R HA 0.436 4.776 4.340 -0.001 0.000 0.272 57 R C -1.340 174.929 176.300 -0.052 0.000 1.029 57 R CA -0.989 55.065 56.100 -0.077 0.000 0.888 57 R CB 1.239 31.474 30.300 -0.108 0.000 1.251 57 R HN 0.077 nan 8.270 nan 0.000 0.464 58 R N 1.373 121.851 120.500 -0.036 0.000 2.347 58 R HA 0.199 4.539 4.340 -0.001 0.000 0.304 58 R C -0.813 175.464 176.300 -0.038 0.000 1.072 58 R CA -0.062 56.021 56.100 -0.027 0.000 0.980 58 R CB 0.541 30.834 30.300 -0.012 0.000 0.986 58 R HN 0.578 nan 8.270 nan 0.000 0.448 59 N N 3.769 122.449 118.700 -0.033 0.000 2.444 59 N HA 0.198 4.937 4.740 -0.001 0.000 0.262 59 N C -1.321 174.153 175.510 -0.061 0.000 0.974 59 N CA -0.429 52.602 53.050 -0.031 0.000 0.933 59 N CB 2.217 40.716 38.487 0.020 0.000 1.137 59 N HN 0.191 nan 8.380 nan 0.000 0.498 60 V N 2.765 122.639 119.914 -0.067 0.000 2.448 60 V HA 0.379 4.498 4.120 -0.001 0.000 0.295 60 V C 0.038 176.048 176.094 -0.141 0.000 1.025 60 V CA -0.730 61.508 62.300 -0.104 0.000 0.859 60 V CB 2.046 33.819 31.823 -0.084 0.000 0.988 60 V HN 0.278 nan 8.190 nan 0.000 0.431 61 V N 5.827 125.596 119.914 -0.242 0.000 2.448 61 V HA 0.442 4.561 4.120 -0.001 0.000 0.295 61 V C -0.389 175.482 176.094 -0.372 0.000 1.025 61 V CA -0.645 61.454 62.300 -0.336 0.000 0.859 61 V CB 1.767 33.231 31.823 -0.598 0.000 0.988 61 V HN 0.687 nan 8.190 nan 0.000 0.431 62 L N 5.271 126.326 121.223 -0.280 0.000 2.265 62 L HA 0.798 5.138 4.340 -0.001 0.000 0.288 62 L C -0.030 176.689 176.870 -0.253 0.000 1.058 62 L CA 1.058 55.749 54.840 -0.248 0.000 0.809 62 L CB 1.256 43.220 42.059 -0.158 0.000 1.179 62 L HN 0.849 nan 8.230 nan 0.000 0.429 63 T N 1.308 115.723 114.554 -0.232 0.000 2.889 63 T HA 0.324 4.673 4.350 -0.001 0.000 0.315 63 T C 0.607 175.358 174.700 0.085 0.000 1.291 63 T CA 0.069 62.089 62.100 -0.134 0.000 1.028 63 T CB 1.298 69.987 68.868 -0.298 0.000 1.235 63 T HN 0.684 nan 8.240 nan 0.000 0.491 64 S N 1.496 117.237 115.700 0.067 0.000 2.593 64 S HA 0.130 4.600 4.470 -0.001 0.000 0.217 64 S C 0.423 175.053 174.600 0.051 0.000 0.966 64 S CA 0.045 58.291 58.200 0.077 0.000 0.914 64 S CB -0.154 63.061 63.200 0.024 0.000 0.776 64 S HN 0.689 nan 8.310 nan 0.000 0.523 65 D N 3.134 123.596 120.400 0.104 0.000 2.344 65 D HA 0.147 4.786 4.640 -0.001 0.000 0.253 65 D C 1.408 177.790 176.300 0.137 0.000 1.255 65 D CA 0.330 54.400 54.000 0.116 0.000 0.894 65 D CB 1.364 42.278 40.800 0.190 0.000 1.067 65 D HN 0.339 nan 8.370 nan 0.000 0.492 66 T N 0.062 114.610 114.554 -0.010 0.000 3.051 66 T HA -0.076 4.273 4.350 -0.001 0.000 0.269 66 T C 1.512 176.249 174.700 0.062 0.000 1.127 66 T CA 0.537 62.594 62.100 -0.072 0.000 1.107 66 T CB 0.034 68.827 68.868 -0.126 0.000 0.898 66 T HN 0.155 nan 8.240 nan 0.000 0.517 67 S N 0.296 116.054 115.700 0.095 0.000 2.548 67 S HA 0.314 4.783 4.470 -0.001 0.000 0.215 67 S C 0.172 174.842 174.600 0.116 0.000 0.976 67 S CA -0.734 57.516 58.200 0.084 0.000 0.908 67 S CB -0.459 62.770 63.200 0.049 0.000 0.781 67 S HN 0.617 nan 8.310 nan 0.000 0.519 68 F N 4.163 124.145 119.950 0.052 0.000 2.590 68 F HA 0.159 4.686 4.527 -0.001 0.000 0.389 68 F C 0.467 176.273 175.800 0.009 0.000 1.049 68 F CA 0.280 58.300 58.000 0.033 0.000 1.199 68 F CB 0.201 39.222 39.000 0.035 0.000 1.058 68 F HN 0.036 nan 8.300 nan 0.000 0.556 69 N N 5.611 124.080 118.700 -0.385 0.000 2.542 69 N HA 0.375 5.114 4.740 -0.001 0.000 0.288 69 N C -2.220 173.055 175.510 -0.390 0.000 1.115 69 N CA -0.311 52.592 53.050 -0.245 0.000 0.924 69 N CB 1.820 40.248 38.487 -0.099 0.000 1.526 69 N HN 0.382 nan 8.380 nan 0.000 0.515 70 V N 2.201 121.929 119.914 -0.311 0.000 2.638 70 V HA 0.315 4.434 4.120 -0.001 0.000 0.306 70 V C 0.178 176.223 176.094 -0.081 0.000 1.052 70 V CA -0.900 61.275 62.300 -0.209 0.000 0.885 70 V CB 1.883 33.573 31.823 -0.222 0.000 0.999 70 V HN 0.614 nan 8.190 nan 0.000 0.424 71 E N 2.537 122.713 120.200 -0.039 0.000 2.415 71 E HA 0.337 4.686 4.350 -0.001 0.000 0.263 71 E C 1.193 177.798 176.600 0.008 0.000 0.995 71 E CA 1.138 57.530 56.400 -0.014 0.000 0.915 71 E CB 0.604 30.300 29.700 -0.006 0.000 0.951 71 E HN 1.174 nan 8.360 nan 0.000 0.449 72 G N 2.633 111.434 108.800 0.002 0.000 2.143 72 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.249 72 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.249 72 G C -0.184 174.717 174.900 0.002 0.000 0.981 72 G CA 0.186 45.292 45.100 0.010 0.000 0.665 72 G HN 0.474 nan 8.290 nan 0.000 0.528 73 V N 0.842 120.740 119.914 -0.026 0.000 2.588 73 V HA 0.556 4.675 4.120 -0.001 0.000 0.304 73 V C -0.804 175.261 176.094 -0.049 0.000 1.042 73 V CA -1.100 61.158 62.300 -0.070 0.000 0.877 73 V CB 1.993 33.709 31.823 -0.178 0.000 0.996 73 V HN 0.203 nan 8.190 nan 0.000 0.425 74 D N 2.666 123.028 120.400 -0.064 0.000 2.175 74 D HA 0.580 5.220 4.640 -0.001 0.000 0.248 74 D C -0.480 175.758 176.300 -0.103 0.000 1.047 74 D CA -0.099 53.865 54.000 -0.061 0.000 0.883 74 D CB 2.338 43.104 40.800 -0.057 0.000 1.180 74 D HN 0.251 nan 8.370 nan 0.000 0.438 75 V N 2.608 122.456 119.914 -0.110 0.000 2.513 75 V HA 0.554 4.673 4.120 -0.001 0.000 0.299 75 V C 0.363 176.254 176.094 -0.338 0.000 1.035 75 V CA -0.837 61.325 62.300 -0.230 0.000 0.889 75 V CB 1.518 33.254 31.823 -0.145 0.000 0.988 75 V HN 0.428 nan 8.190 nan 0.000 0.440 76 I N 0.243 120.546 120.570 -0.445 0.000 2.892 76 I HA 0.619 4.788 4.170 -0.001 0.000 0.306 76 I C -0.032 175.742 176.117 -0.571 0.000 1.078 76 I CA -0.627 60.417 61.300 -0.427 0.000 1.032 76 I CB 2.576 40.445 38.000 -0.218 0.000 1.229 76 I HN 0.531 nan 8.210 nan 0.000 0.435 77 H N 1.810 120.843 119.070 -0.062 0.000 3.058 77 H HA 0.378 4.933 4.556 -0.001 0.000 0.266 77 H C -0.169 175.132 175.328 -0.044 0.000 1.135 77 H CA 0.005 56.020 56.048 -0.055 0.000 1.174 77 H CB 1.064 30.806 29.762 -0.033 0.000 1.581 77 H HN 0.657 nan 8.280 nan 0.000 0.553 78 S N 0.298 116.010 115.700 0.021 0.000 2.546 78 S HA 0.288 4.757 4.470 -0.001 0.000 0.274 78 S C 1.059 175.636 174.600 -0.038 0.000 1.121 78 S CA -0.611 57.596 58.200 0.010 0.000 0.887 78 S CB 0.991 64.212 63.200 0.035 0.000 1.094 78 S HN -0.039 nan 8.310 nan 0.000 0.474 79 I N 2.594 123.145 120.570 -0.033 0.000 2.248 79 I HA -0.100 4.069 4.170 -0.001 0.000 0.248 79 I C 2.382 178.425 176.117 -0.124 0.000 1.107 79 I CA 1.558 62.811 61.300 -0.080 0.000 1.373 79 I CB -1.005 36.983 38.000 -0.019 0.000 1.055 79 I HN 0.762 nan 8.210 nan 0.000 0.418 80 E N 1.271 121.484 120.200 0.022 0.000 2.171 80 E HA -0.226 4.123 4.350 -0.001 0.000 0.197 80 E C 1.648 178.281 176.600 0.054 0.000 0.997 80 E CA 1.264 57.747 56.400 0.139 0.000 0.810 80 E CB -0.190 29.596 29.700 0.143 0.000 0.738 80 E HN 0.388 nan 8.360 nan 0.000 0.467 81 D N -0.407 119.977 120.400 -0.027 0.000 2.263 81 D HA -0.133 4.506 4.640 -0.001 0.000 0.208 81 D C 1.876 178.115 176.300 -0.102 0.000 0.971 81 D CA 0.637 54.612 54.000 -0.042 0.000 0.867 81 D CB -0.116 40.650 40.800 -0.056 0.000 0.929 81 D HN 0.345 nan 8.370 nan 0.000 0.492 82 I N 0.200 120.623 120.570 -0.246 0.000 2.226 82 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 82 I C 1.772 177.746 176.117 -0.238 0.000 1.100 82 I CA 0.975 62.090 61.300 -0.307 0.000 1.374 82 I CB -0.318 37.408 38.000 -0.457 0.000 1.057 82 I HN 0.006 nan 8.210 nan 0.000 0.413 83 Y N 0.496 120.802 120.300 0.009 0.000 2.574 83 Y HA -0.128 4.422 4.550 -0.001 0.000 0.294 83 Y C 2.343 178.247 175.900 0.005 0.000 1.142 83 Y CA 0.463 58.568 58.100 0.008 0.000 1.314 83 Y CB -0.555 37.910 38.460 0.009 0.000 0.991 83 Y HN 0.238 nan 8.280 nan 0.000 0.555 84 Q N -0.004 119.858 119.800 0.104 0.000 2.408 84 Q HA 0.173 4.512 4.340 -0.001 0.000 0.205 84 Q C 0.241 176.262 176.000 0.036 0.000 0.919 84 Q CA 0.212 56.055 55.803 0.066 0.000 0.932 84 Q CB 0.184 28.951 28.738 0.048 0.000 1.058 84 Q HN 0.441 nan 8.270 nan 0.000 0.517 85 L N 4.032 125.266 121.223 0.019 0.000 2.410 85 L HA 0.152 4.491 4.340 -0.001 0.000 0.273 85 L C -1.805 175.082 176.870 0.027 0.000 1.144 85 L CA -1.354 53.492 54.840 0.010 0.000 0.863 85 L CB 0.009 42.062 42.059 -0.009 0.000 1.140 85 L HN -0.048 nan 8.230 nan 0.000 0.463 86 P HA 0.424 nan 4.420 nan 0.000 0.279 86 P C 0.220 177.550 177.300 0.051 0.000 1.252 86 P CA 0.126 63.248 63.100 0.036 0.000 0.811 86 P CB 1.450 33.169 31.700 0.031 0.000 1.035 87 G N 0.262 109.096 108.800 0.056 0.000 2.568 87 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.222 87 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.222 87 G C -0.981 173.972 174.900 0.089 0.000 1.321 87 G CA -0.325 44.832 45.100 0.094 0.000 0.893 87 G HN 0.942 nan 8.290 nan 0.000 0.569 88 H N -0.446 118.617 119.070 -0.012 0.000 2.652 88 H HA 0.518 5.073 4.556 -0.000 0.000 0.298 88 H C -0.065 175.117 175.328 -0.242 0.000 1.076 88 H CA -0.582 55.328 56.048 -0.230 0.000 1.360 88 H CB 0.639 30.112 29.762 -0.482 0.000 1.421 88 H HN 0.407 nan 8.280 nan 0.000 0.464 89 V N 7.143 127.036 119.914 -0.035 0.000 2.398 89 V HA 0.182 4.301 4.120 -0.001 0.000 0.286 89 V C -0.600 175.348 176.094 -0.243 0.000 1.026 89 V CA -0.448 61.809 62.300 -0.072 0.000 0.868 89 V CB 0.946 32.767 31.823 -0.004 0.000 0.982 89 V HN 0.607 nan 8.190 nan 0.000 0.443 90 F N 4.729 124.675 119.950 -0.006 0.000 2.426 90 F HA 0.524 5.051 4.527 -0.001 0.000 0.348 90 F C 0.239 176.108 175.800 0.116 0.000 1.124 90 F CA -0.853 57.168 58.000 0.035 0.000 1.008 90 F CB 1.367 40.321 39.000 -0.077 0.000 1.139 90 F HN 0.209 nan 8.300 nan 0.000 0.452 91 I N 4.628 125.402 120.570 0.341 0.000 2.436 91 I HA -0.048 4.122 4.170 -0.001 0.000 0.289 91 I C 0.466 176.858 176.117 0.459 0.000 1.083 91 I CA 0.562 62.045 61.300 0.305 0.000 1.372 91 I CB -0.250 37.915 38.000 0.275 0.000 1.408 91 I HN 0.756 nan 8.210 nan 0.000 0.516 92 F N 4.468 124.486 119.950 0.113 0.000 2.678 92 F HA 0.430 4.957 4.527 -0.001 0.000 0.305 92 F C 1.077 176.890 175.800 0.022 0.000 1.090 92 F CA 0.355 58.433 58.000 0.129 0.000 1.272 92 F CB 0.771 39.820 39.000 0.082 0.000 1.060 92 F HN 0.657 nan 8.300 nan 0.000 0.576 93 G N 0.184 108.795 108.800 -0.316 0.000 2.371 93 G HA2 0.221 4.181 3.960 -0.001 0.000 0.663 93 G HA3 0.221 4.181 3.960 -0.001 0.000 0.663 93 G C -0.322 174.339 174.900 -0.399 0.000 1.311 93 G CA -0.689 43.982 45.100 -0.715 0.000 0.985 93 G HN 0.423 nan 8.290 nan 0.000 0.566 94 G N -1.577 107.040 108.800 -0.304 0.000 3.019 94 G HA2 0.522 4.481 3.960 -0.001 0.000 0.152 94 G HA3 0.522 4.481 3.960 -0.001 0.000 0.152 94 G C 1.113 175.909 174.900 -0.174 0.000 1.320 94 G CA 1.096 46.060 45.100 -0.226 0.000 1.013 94 G HN 1.013 nan 8.290 nan 0.000 0.593 95 Q N -0.908 118.939 119.800 0.078 0.000 2.077 95 Q HA -0.158 4.181 4.340 -0.001 0.000 0.206 95 Q C 2.433 178.483 176.000 0.085 0.000 0.989 95 Q CA 2.528 58.441 55.803 0.184 0.000 0.853 95 Q CB -0.574 28.271 28.738 0.178 0.000 0.907 95 Q HN 0.511 nan 8.270 nan 0.000 0.418 96 T N 1.481 116.045 114.554 0.017 0.000 2.708 96 T HA -0.161 4.188 4.350 -0.001 0.000 0.266 96 T C 1.735 176.420 174.700 -0.025 0.000 1.037 96 T CA 1.225 63.325 62.100 0.001 0.000 1.146 96 T CB -0.331 68.532 68.868 -0.009 0.000 0.865 96 T HN 0.195 nan 8.240 nan 0.000 0.435 97 L N 0.286 121.451 121.223 -0.097 0.000 2.012 97 L HA -0.066 4.273 4.340 -0.001 0.000 0.210 97 L C 2.130 178.969 176.870 -0.052 0.000 1.073 97 L CA 1.727 56.495 54.840 -0.121 0.000 0.748 97 L CB -1.051 40.883 42.059 -0.208 0.000 0.891 97 L HN 0.266 nan 8.230 nan 0.000 0.431 98 Y N 0.350 120.672 120.300 0.038 0.000 2.165 98 Y HA -0.246 4.304 4.550 -0.001 0.000 0.286 98 Y C 2.599 178.436 175.900 -0.104 0.000 1.155 98 Y CA 1.576 59.665 58.100 -0.019 0.000 1.164 98 Y CB -0.866 37.566 38.460 -0.048 0.000 0.978 98 Y HN 0.353 nan 8.280 nan 0.000 0.513 99 E N -0.050 120.191 120.200 0.069 0.000 2.085 99 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 99 E C 1.929 178.547 176.600 0.030 0.000 0.994 99 E CA 1.460 57.868 56.400 0.014 0.000 0.801 99 E CB -0.185 29.527 29.700 0.020 0.000 0.743 99 E HN 0.607 nan 8.360 nan 0.000 0.453 100 E N -0.500 119.723 120.200 0.038 0.000 2.274 100 E HA -0.078 4.271 4.350 -0.001 0.000 0.194 100 E C 1.504 178.147 176.600 0.071 0.000 0.996 100 E CA 0.631 57.057 56.400 0.043 0.000 0.840 100 E CB 0.228 29.942 29.700 0.024 0.000 0.772 100 E HN 0.207 nan 8.360 nan 0.000 0.491 101 M N -0.487 119.168 119.600 0.091 0.000 2.331 101 M HA 0.162 4.641 4.480 -0.001 0.000 0.266 101 M C 1.960 178.357 176.300 0.161 0.000 1.055 101 M CA 0.091 55.468 55.300 0.129 0.000 1.048 101 M CB 0.010 32.688 32.600 0.131 0.000 1.460 101 M HN 0.094 nan 8.290 nan 0.000 0.519 102 I N 1.425 122.072 120.570 0.129 0.000 2.264 102 I HA -0.286 3.883 4.170 -0.001 0.000 0.248 102 I C 1.163 177.413 176.117 0.222 0.000 1.111 102 I CA 1.705 63.090 61.300 0.141 0.000 1.382 102 I CB 0.095 38.091 38.000 -0.007 0.000 1.060 102 I HN 0.138 nan 8.210 nan 0.000 0.418 103 D N 0.775 121.271 120.400 0.160 0.000 2.378 103 D HA -0.072 4.567 4.640 -0.001 0.000 0.227 103 D C 1.648 178.026 176.300 0.130 0.000 1.012 103 D CA 0.597 54.681 54.000 0.140 0.000 0.905 103 D CB 0.088 40.941 40.800 0.089 0.000 0.895 103 D HN 0.416 nan 8.370 nan 0.000 0.532 104 K N 0.057 120.558 120.400 0.168 0.000 2.399 104 K HA 0.115 4.434 4.320 -0.001 0.000 0.196 104 K C 0.936 177.653 176.600 0.195 0.000 1.103 104 K CA 0.067 56.459 56.287 0.176 0.000 0.986 104 K CB 0.652 33.301 32.500 0.247 0.000 0.952 104 K HN 0.098 nan 8.250 nan 0.000 0.541 105 V N 0.650 120.704 119.914 0.234 0.000 2.881 105 V HA 0.156 4.275 4.120 -0.001 0.000 0.303 105 V C 0.862 177.100 176.094 0.240 0.000 1.070 105 V CA -0.267 62.179 62.300 0.243 0.000 1.074 105 V CB 0.939 32.924 31.823 0.269 0.000 1.012 105 V HN -0.019 nan 8.190 nan 0.000 0.482 106 D N 1.971 122.484 120.400 0.188 0.000 2.123 106 D HA 0.010 4.649 4.640 -0.001 0.000 0.200 106 D C 0.398 176.842 176.300 0.239 0.000 0.976 106 D CA 1.931 56.020 54.000 0.147 0.000 0.831 106 D CB 0.088 40.941 40.800 0.088 0.000 0.974 106 D HN 1.014 nan 8.370 nan 0.000 0.469 107 D N -1.263 119.311 120.400 0.289 0.000 2.643 107 D HA 0.363 5.002 4.640 -0.001 0.000 0.283 107 D C -0.819 175.579 176.300 0.163 0.000 1.242 107 D CA -0.662 53.507 54.000 0.281 0.000 0.863 107 D CB 1.141 42.045 40.800 0.173 0.000 1.382 107 D HN -0.180 nan 8.370 nan 0.000 0.444 108 M N 0.041 119.622 119.600 -0.032 0.000 2.326 108 M HA 0.338 4.817 4.480 -0.001 0.000 0.292 108 M C -1.669 174.560 176.300 -0.119 0.000 1.081 108 M CA -0.665 54.569 55.300 -0.109 0.000 0.919 108 M CB 2.674 35.004 32.600 -0.450 0.000 1.634 108 M HN 0.321 nan 8.290 nan 0.000 0.451 109 Y N 3.626 124.016 120.300 0.151 0.000 2.417 109 Y HA 0.569 5.118 4.550 -0.001 0.000 0.336 109 Y C -0.247 175.693 175.900 0.067 0.000 0.961 109 Y CA -0.361 57.845 58.100 0.176 0.000 1.215 109 Y CB 0.816 39.394 38.460 0.197 0.000 1.120 109 Y HN 0.501 nan 8.280 nan 0.000 0.499 110 I N 3.177 123.795 120.570 0.080 0.000 2.406 110 I HA 0.284 4.453 4.170 -0.001 0.000 0.290 110 I C -0.349 175.708 176.117 -0.100 0.000 0.999 110 I CA -0.638 60.578 61.300 -0.140 0.000 1.124 110 I CB 1.884 39.682 38.000 -0.337 0.000 1.289 110 I HN 0.449 nan 8.210 nan 0.000 0.441 111 T N 5.816 120.277 114.554 -0.155 0.000 2.727 111 T HA 0.278 4.628 4.350 -0.001 0.000 0.298 111 T C 0.048 174.473 174.700 -0.457 0.000 0.942 111 T CA -0.380 61.554 62.100 -0.276 0.000 0.997 111 T CB 0.833 69.581 68.868 -0.200 0.000 0.917 111 T HN 0.179 nan 8.240 nan 0.000 0.487 112 V N 5.835 125.477 119.914 -0.453 0.000 2.408 112 V HA 0.251 4.370 4.120 -0.001 0.000 0.267 112 V C 0.326 176.178 176.094 -0.404 0.000 1.047 112 V CA -0.756 61.266 62.300 -0.464 0.000 0.937 112 V CB 0.405 32.060 31.823 -0.280 0.000 0.999 112 V HN 0.712 nan 8.190 nan 0.000 0.472 113 I N 5.045 125.333 120.570 -0.469 0.000 2.312 113 I HA 0.272 4.442 4.170 -0.001 0.000 0.291 113 I C 0.841 176.815 176.117 -0.237 0.000 1.031 113 I CA -0.207 60.794 61.300 -0.498 0.000 1.293 113 I CB 1.207 38.568 38.000 -1.065 0.000 1.403 113 I HN 0.621 nan 8.210 nan 0.000 0.484 114 E N 5.966 126.079 120.200 -0.144 0.000 2.392 114 E HA 0.358 4.707 4.350 -0.001 0.000 0.307 114 E C 0.573 177.163 176.600 -0.017 0.000 1.505 114 E CA -0.132 56.227 56.400 -0.069 0.000 1.716 114 E CB 0.554 30.207 29.700 -0.078 0.000 1.450 114 E HN 0.801 nan 8.360 nan 0.000 0.484 115 G N 0.449 109.276 108.800 0.044 0.000 2.708 115 G HA2 0.522 4.482 3.960 -0.001 0.000 0.289 115 G HA3 0.522 4.482 3.960 -0.001 0.000 0.289 115 G C -0.997 173.956 174.900 0.088 0.000 1.416 115 G CA -0.792 44.334 45.100 0.043 0.000 0.829 115 G HN -0.009 nan 8.290 nan 0.000 0.480 116 K N 0.588 120.940 120.400 -0.080 0.000 2.507 116 K HA 0.447 4.766 4.320 -0.001 0.000 0.253 116 K C -1.453 175.075 176.600 -0.120 0.000 0.969 116 K CA -0.252 56.041 56.287 0.011 0.000 0.908 116 K CB 1.635 34.131 32.500 -0.007 0.000 1.127 116 K HN 0.318 nan 8.250 nan 0.000 0.437 117 F N 0.955 120.945 119.950 0.066 0.000 2.470 117 F HA 0.417 4.943 4.527 -0.001 0.000 0.329 117 F C 0.857 176.642 175.800 -0.026 0.000 1.072 117 F CA -1.081 56.947 58.000 0.047 0.000 0.989 117 F CB 1.259 40.360 39.000 0.168 0.000 1.193 117 F HN 0.279 nan 8.300 nan 0.000 0.481 118 R N 1.165 121.682 120.500 0.029 0.000 2.401 118 R HA 0.499 4.838 4.340 -0.001 0.000 0.299 118 R C -0.344 175.856 176.300 -0.167 0.000 1.064 118 R CA 0.050 56.063 56.100 -0.146 0.000 1.000 118 R CB 0.010 30.060 30.300 -0.417 0.000 0.973 118 R HN 0.869 nan 8.270 nan 0.000 0.438 119 G N 1.845 110.643 108.800 -0.003 0.000 2.605 119 G HA2 0.248 4.207 3.960 -0.001 0.000 0.296 119 G HA3 0.248 4.207 3.960 -0.001 0.000 0.296 119 G C -0.813 174.266 174.900 0.299 0.000 1.304 119 G CA -0.599 44.548 45.100 0.077 0.000 0.941 119 G HN 0.750 nan 8.290 nan 0.000 0.475 120 D N -1.956 118.630 120.400 0.311 0.000 2.520 120 D HA 0.156 4.795 4.640 -0.001 0.000 0.223 120 D C 0.690 177.142 176.300 0.254 0.000 1.186 120 D CA 0.316 54.498 54.000 0.302 0.000 0.821 120 D CB 0.491 41.414 40.800 0.206 0.000 1.072 120 D HN 0.528 nan 8.370 nan 0.000 0.518 121 T N -2.398 112.227 114.554 0.119 0.000 2.909 121 T HA 0.701 5.050 4.350 -0.001 0.000 0.299 121 T C -0.947 173.756 174.700 0.004 0.000 1.073 121 T CA -0.784 61.423 62.100 0.179 0.000 0.999 121 T CB 1.550 70.480 68.868 0.103 0.000 1.098 121 T HN -0.046 nan 8.240 nan 0.000 0.477 122 F N 0.705 120.748 119.950 0.155 0.000 2.576 122 F HA 0.650 5.176 4.527 -0.001 0.000 0.313 122 F C -0.414 175.519 175.800 0.221 0.000 1.078 122 F CA -1.394 56.711 58.000 0.174 0.000 0.921 122 F CB 1.891 40.960 39.000 0.115 0.000 1.232 122 F HN 0.688 nan 8.300 nan 0.000 0.459 123 F N 5.247 125.322 119.950 0.208 0.000 2.429 123 F HA 0.434 4.960 4.527 -0.002 0.000 0.348 123 F C -2.040 173.838 175.800 0.130 0.000 1.109 123 F CA -2.355 55.706 58.000 0.101 0.000 1.232 123 F CB 0.588 39.548 39.000 -0.068 0.000 1.157 123 F HN 0.134 nan 8.300 nan 0.000 0.564 124 P HA 0.162 nan 4.420 nan 0.000 0.271 124 P C -2.728 174.563 177.300 -0.015 0.000 1.218 124 P CA -1.274 61.718 63.100 -0.180 0.000 0.780 124 P CB -0.107 31.436 31.700 -0.261 0.000 0.901 125 P HA 0.072 nan 4.420 nan 0.000 0.266 125 P C -0.965 176.421 177.300 0.143 0.000 1.195 125 P CA 0.652 63.776 63.100 0.040 0.000 0.768 125 P CB -0.108 31.589 31.700 -0.004 0.000 0.838 126 Y N -1.666 118.641 120.300 0.011 0.000 2.597 126 Y HA 0.765 5.315 4.550 -0.001 0.000 0.340 126 Y C -0.872 175.035 175.900 0.012 0.000 1.097 126 Y CA -1.188 56.936 58.100 0.040 0.000 1.037 126 Y CB 1.073 39.527 38.460 -0.010 0.000 1.305 126 Y HN 0.297 nan 8.280 nan 0.000 0.463 127 T N 1.436 116.101 114.554 0.186 0.000 2.861 127 T HA 0.406 4.755 4.350 -0.001 0.000 0.287 127 T C -0.281 174.559 174.700 0.233 0.000 1.003 127 T CA -0.582 61.581 62.100 0.105 0.000 0.977 127 T CB 0.462 69.404 68.868 0.123 0.000 0.996 127 T HN 0.607 nan 8.240 nan 0.000 0.448 128 F N 1.736 121.843 119.950 0.261 0.000 2.546 128 F HA 0.107 4.633 4.527 -0.002 0.000 0.298 128 F C 2.307 178.229 175.800 0.203 0.000 1.120 128 F CA 0.662 58.833 58.000 0.284 0.000 1.456 128 F CB -0.085 39.023 39.000 0.179 0.000 1.088 128 F HN 0.726 nan 8.300 nan 0.000 0.572 129 E N 0.469 120.836 120.200 0.278 0.000 2.160 129 E HA -0.239 4.111 4.350 -0.001 0.000 0.195 129 E C 1.124 177.776 176.600 0.086 0.000 0.991 129 E CA 1.658 58.151 56.400 0.154 0.000 0.810 129 E CB -0.002 29.761 29.700 0.104 0.000 0.742 129 E HN 0.302 nan 8.360 nan 0.000 0.466 130 D N -1.416 119.027 120.400 0.071 0.000 2.354 130 D HA 0.036 4.675 4.640 -0.001 0.000 0.209 130 D C -0.720 175.308 176.300 -0.453 0.000 1.015 130 D CA 0.400 54.269 54.000 -0.219 0.000 0.867 130 D CB 0.132 40.738 40.800 -0.323 0.000 0.933 130 D HN 0.159 nan 8.370 nan 0.000 0.520 131 W N 1.402 122.748 121.300 0.077 0.000 2.781 131 W HA 0.319 4.979 4.660 0.000 0.000 0.333 131 W C 0.020 176.623 176.519 0.140 0.000 1.047 131 W CA -1.002 56.385 57.345 0.069 0.000 1.236 131 W CB 1.232 30.700 29.460 0.013 0.000 1.394 131 W HN -0.322 nan 8.180 nan 0.000 0.466 132 E N 1.796 122.158 120.200 0.271 0.000 2.283 132 E HA 0.375 4.724 4.350 -0.001 0.000 0.278 132 E C -0.808 175.908 176.600 0.193 0.000 1.027 132 E CA -0.461 56.052 56.400 0.189 0.000 0.843 132 E CB 1.145 30.893 29.700 0.080 0.000 1.062 132 E HN 0.292 nan 8.360 nan 0.000 0.401 133 V N 5.395 125.413 119.914 0.174 0.000 2.352 133 V HA 0.100 4.220 4.120 -0.001 0.000 0.253 133 V C 1.097 177.228 176.094 0.062 0.000 1.083 133 V CA 0.469 62.852 62.300 0.137 0.000 0.993 133 V CB 0.099 31.988 31.823 0.109 0.000 1.111 133 V HN 0.887 nan 8.190 nan 0.000 0.490 134 A N 4.480 127.300 122.820 0.001 0.000 1.930 134 A HA 0.116 4.435 4.320 -0.001 0.000 0.217 134 A C 1.129 178.764 177.584 0.086 0.000 1.175 134 A CA 1.327 53.362 52.037 -0.004 0.000 0.627 134 A CB -0.012 18.893 19.000 -0.158 0.000 0.815 134 A HN 1.001 nan 8.150 nan 0.000 0.443 135 S N -2.808 112.967 115.700 0.124 0.000 2.552 135 S HA 0.580 5.050 4.470 -0.001 0.000 0.272 135 S C -0.796 173.887 174.600 0.138 0.000 1.150 135 S CA 0.107 58.390 58.200 0.139 0.000 0.849 135 S CB 1.264 64.575 63.200 0.185 0.000 1.113 135 S HN 0.830 nan 8.310 nan 0.000 0.458 136 S N 0.827 116.590 115.700 0.104 0.000 2.720 136 S HA 0.636 5.106 4.470 -0.001 0.000 0.278 136 S C -1.733 172.909 174.600 0.070 0.000 1.172 136 S CA -0.456 57.793 58.200 0.082 0.000 1.019 136 S CB 0.843 64.064 63.200 0.035 0.000 1.049 136 S HN 1.046 nan 8.310 nan 0.000 0.483 137 V N 4.983 124.955 119.914 0.098 0.000 2.525 137 V HA 0.440 4.559 4.120 -0.001 0.000 0.299 137 V C -0.091 176.042 176.094 0.065 0.000 1.034 137 V CA -0.805 61.558 62.300 0.105 0.000 0.863 137 V CB 1.733 33.659 31.823 0.172 0.000 0.999 137 V HN 0.884 nan 8.190 nan 0.000 0.423 138 E N 2.717 122.904 120.200 -0.022 0.000 2.376 138 E HA 0.343 4.692 4.350 -0.001 0.000 0.266 138 E C 0.646 177.159 176.600 -0.146 0.000 1.009 138 E CA 0.062 56.379 56.400 -0.140 0.000 0.902 138 E CB 1.210 30.833 29.700 -0.128 0.000 0.972 138 E HN 0.860 nan 8.360 nan 0.000 0.439 139 G N 3.019 111.547 108.800 -0.453 0.000 2.539 139 G HA2 0.069 4.028 3.960 -0.001 0.000 0.258 139 G HA3 0.069 4.028 3.960 -0.001 0.000 0.258 139 G C -0.200 174.472 174.900 -0.379 0.000 1.202 139 G CA -0.569 44.248 45.100 -0.473 0.000 0.851 139 G HN 0.296 nan 8.290 nan 0.000 0.556 140 K N 0.450 120.813 120.400 -0.062 0.000 2.297 140 K HA 0.195 4.514 4.320 -0.001 0.000 0.286 140 K C -0.626 176.001 176.600 0.044 0.000 1.053 140 K CA -0.572 55.709 56.287 -0.010 0.000 0.940 140 K CB 1.897 34.423 32.500 0.043 0.000 1.019 140 K HN 0.233 nan 8.250 nan 0.000 0.475 141 L N 4.743 125.969 121.223 0.005 0.000 2.265 141 L HA 0.173 4.512 4.340 -0.001 0.000 0.288 141 L C -0.209 176.686 176.870 0.042 0.000 1.058 141 L CA 0.397 55.261 54.840 0.040 0.000 0.809 141 L CB 0.453 42.510 42.059 -0.002 0.000 1.179 141 L HN 0.735 nan 8.230 nan 0.000 0.429 142 D N 0.988 121.424 120.400 0.059 0.000 3.236 142 D HA 0.214 4.854 4.640 -0.001 0.000 0.325 142 D C 0.430 176.758 176.300 0.047 0.000 1.352 142 D CA -0.333 53.694 54.000 0.046 0.000 0.979 142 D CB 0.341 41.168 40.800 0.046 0.000 1.410 142 D HN 0.303 nan 8.370 nan 0.000 0.588 143 E N -0.032 120.193 120.200 0.043 0.000 2.107 143 E HA 0.018 4.368 4.350 -0.001 0.000 0.191 143 E C 1.410 178.044 176.600 0.056 0.000 0.982 143 E CA 1.163 57.589 56.400 0.044 0.000 0.809 143 E CB -0.093 29.629 29.700 0.037 0.000 0.756 143 E HN 0.355 nan 8.360 nan 0.000 0.459 144 K N 0.005 120.440 120.400 0.058 0.000 2.356 144 K HA 0.158 4.477 4.320 -0.001 0.000 0.195 144 K C -0.035 176.600 176.600 0.059 0.000 1.037 144 K CA 0.173 56.502 56.287 0.071 0.000 1.014 144 K CB 0.357 32.895 32.500 0.064 0.000 0.815 144 K HN 0.062 nan 8.250 nan 0.000 0.507 145 N N 1.305 120.038 118.700 0.054 0.000 2.664 145 N HA 0.058 4.798 4.740 -0.001 0.000 0.257 145 N C -0.350 175.207 175.510 0.078 0.000 1.108 145 N CA 0.052 53.128 53.050 0.043 0.000 0.822 145 N CB 1.851 40.380 38.487 0.070 0.000 1.199 145 N HN 0.029 nan 8.380 nan 0.000 0.529 146 T N -2.091 112.505 114.554 0.070 0.000 3.085 146 T HA 0.351 4.701 4.350 -0.001 0.000 0.264 146 T C 0.634 175.377 174.700 0.073 0.000 1.019 146 T CA 0.036 62.178 62.100 0.071 0.000 0.910 146 T CB 0.131 69.039 68.868 0.066 0.000 1.059 146 T HN 0.249 nan 8.240 nan 0.000 0.542 147 I N 2.462 123.082 120.570 0.083 0.000 2.339 147 I HA 0.425 4.595 4.170 -0.001 0.000 0.290 147 I C -2.710 173.480 176.117 0.122 0.000 0.994 147 I CA -2.989 58.359 61.300 0.080 0.000 1.191 147 I CB 1.689 39.724 38.000 0.058 0.000 1.343 147 I HN -0.165 nan 8.210 nan 0.000 0.458 148 P HA 0.119 nan 4.420 nan 0.000 0.268 148 P C -1.154 176.124 177.300 -0.037 0.000 1.205 148 P CA 0.347 63.435 63.100 -0.020 0.000 0.771 148 P CB 0.398 32.054 31.700 -0.073 0.000 0.858 149 H N -1.034 117.870 119.070 -0.277 0.000 3.046 149 H HA 0.574 5.129 4.556 -0.001 0.000 0.363 149 H C -1.441 173.581 175.328 -0.511 0.000 1.203 149 H CA -0.870 54.917 56.048 -0.434 0.000 1.169 149 H CB 0.723 30.157 29.762 -0.546 0.000 1.851 149 H HN 0.150 nan 8.280 nan 0.000 0.546 150 T N 2.577 116.826 114.554 -0.509 0.000 2.881 150 T HA 0.369 4.718 4.350 -0.001 0.000 0.290 150 T C -0.695 173.707 174.700 -0.497 0.000 1.000 150 T CA -0.558 61.265 62.100 -0.461 0.000 0.978 150 T CB 0.658 69.383 68.868 -0.239 0.000 0.997 150 T HN 0.314 nan 8.240 nan 0.000 0.443 151 F N 3.138 123.009 119.950 -0.132 0.000 2.390 151 F HA 0.460 4.986 4.527 -0.001 0.000 0.361 151 F C 0.279 176.066 175.800 -0.022 0.000 1.124 151 F CA -1.009 56.904 58.000 -0.144 0.000 1.149 151 F CB 0.306 39.158 39.000 -0.245 0.000 1.160 151 F HN 0.204 nan 8.300 nan 0.000 0.501 152 L N 3.940 125.252 121.223 0.149 0.000 2.309 152 L HA 0.415 4.754 4.340 -0.001 0.000 0.282 152 L C -0.225 176.775 176.870 0.216 0.000 1.036 152 L CA -0.641 54.292 54.840 0.155 0.000 0.806 152 L CB 1.586 43.710 42.059 0.107 0.000 1.220 152 L HN 0.621 nan 8.230 nan 0.000 0.429 153 H N 4.729 123.839 119.070 0.066 0.000 2.638 153 H HA 0.498 5.053 4.556 -0.001 0.000 0.317 153 H C -1.370 173.933 175.328 -0.041 0.000 1.006 153 H CA -0.783 55.215 56.048 -0.084 0.000 1.222 153 H CB 1.167 30.893 29.762 -0.059 0.000 1.419 153 H HN 0.456 nan 8.280 nan 0.000 0.489 154 L N 7.139 128.279 121.223 -0.139 0.000 2.322 154 L HA 0.446 4.785 4.340 -0.001 0.000 0.281 154 L C -0.383 176.485 176.870 -0.004 0.000 1.014 154 L CA -0.815 53.996 54.840 -0.047 0.000 0.815 154 L CB 2.070 44.069 42.059 -0.100 0.000 1.247 154 L HN 0.564 nan 8.230 nan 0.000 0.421 155 I N 2.885 123.521 120.570 0.109 0.000 2.433 155 I HA 0.375 4.545 4.170 -0.001 0.000 0.292 155 I C 0.223 176.442 176.117 0.170 0.000 1.001 155 I CA -0.719 60.651 61.300 0.116 0.000 1.119 155 I CB 2.058 40.013 38.000 -0.074 0.000 1.289 155 I HN 0.603 nan 8.210 nan 0.000 0.438 156 R N 5.961 126.449 120.500 -0.020 0.000 2.484 156 R HA 0.102 4.442 4.340 -0.001 0.000 0.293 156 R C -0.067 176.057 176.300 -0.293 0.000 1.023 156 R CA 0.065 55.828 56.100 -0.562 0.000 1.037 156 R CB 0.539 30.472 30.300 -0.611 0.000 0.951 156 R HN 0.567 nan 8.270 nan 0.000 0.418 157 K N 0.000 120.216 120.400 -0.307 0.000 2.780 157 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 157 K CA 0.000 56.189 56.287 -0.164 0.000 0.838 157 K CB 0.000 32.428 32.500 -0.120 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543