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 3gzo_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDAVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLACGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.606 177.584 0.036 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 T N -0.054 114.529 114.554 0.048 0.000 3.000 2 T HA 0.310 4.660 4.350 0.000 0.000 0.248 2 T C 0.428 175.188 174.700 0.100 0.000 1.034 2 T CA 1.251 63.393 62.100 0.069 0.000 1.060 2 T CB -0.265 68.640 68.868 0.062 0.000 0.983 2 T HN 0.579 nan 8.240 nan 0.000 0.482 3 K N 0.689 121.144 120.400 0.090 0.000 2.422 3 K HA 0.782 5.102 4.320 0.000 0.000 0.251 3 K C -1.319 175.334 176.600 0.088 0.000 0.933 3 K CA -0.766 55.592 56.287 0.118 0.000 0.798 3 K CB 2.414 34.983 32.500 0.116 0.000 1.238 3 K HN 0.151 nan 8.250 nan 0.000 0.428 4 A N 1.307 124.204 122.820 0.128 0.000 2.564 4 A HA 0.893 5.213 4.320 0.000 0.000 0.288 4 A C -1.631 176.064 177.584 0.185 0.000 1.164 4 A CA -0.743 51.352 52.037 0.095 0.000 0.712 4 A CB 2.026 21.000 19.000 -0.043 0.000 1.303 4 A HN 0.416 nan 8.150 nan 0.000 0.418 5 V N -1.317 118.684 119.914 0.146 0.000 3.204 5 V HA 0.661 4.781 4.120 0.000 0.000 0.298 5 V C -1.715 174.451 176.094 0.120 0.000 1.328 5 V CA -0.152 62.222 62.300 0.125 0.000 1.035 5 V CB 1.852 33.679 31.823 0.008 0.000 1.095 5 V HN 1.848 nan 8.190 nan 0.000 0.442 6 C N 4.712 124.074 119.300 0.104 0.000 2.716 6 C HA 0.730 5.190 4.460 0.000 0.000 0.366 6 C C -0.999 174.008 174.990 0.029 0.000 1.073 6 C CA -0.333 58.737 59.018 0.086 0.000 1.260 6 C CB 0.702 28.551 27.740 0.182 0.000 1.755 6 C HN 0.843 nan 8.230 nan 0.000 0.475 7 V N 7.482 127.401 119.914 0.009 0.000 2.364 7 V HA 0.364 4.484 4.120 0.000 0.000 0.272 7 V C 0.125 176.218 176.094 -0.003 0.000 1.036 7 V CA -0.144 62.153 62.300 -0.005 0.000 0.880 7 V CB 1.215 33.032 31.823 -0.010 0.000 0.991 7 V HN 0.735 nan 8.190 nan 0.000 0.460 8 L N 6.455 127.677 121.223 -0.002 0.000 2.276 8 L HA 0.557 4.897 4.340 0.000 0.000 0.286 8 L C 0.119 176.980 176.870 -0.016 0.000 1.061 8 L CA -0.135 54.702 54.840 -0.005 0.000 0.807 8 L CB 0.834 42.900 42.059 0.011 0.000 1.177 8 L HN 0.594 nan 8.230 nan 0.000 0.429 9 K N 1.661 122.048 120.400 -0.023 0.000 2.482 9 K HA 0.848 5.168 4.320 0.000 0.000 0.257 9 K C -0.336 176.245 176.600 -0.032 0.000 0.969 9 K CA -0.776 55.496 56.287 -0.025 0.000 0.842 9 K CB 2.624 35.112 32.500 -0.021 0.000 1.359 9 K HN 0.665 nan 8.250 nan 0.000 0.441 10 G N -0.283 108.498 108.800 -0.031 0.000 2.815 10 G HA2 0.149 4.109 3.960 0.000 0.000 0.305 10 G HA3 0.149 4.109 3.960 0.000 0.000 0.305 10 G C -0.723 174.162 174.900 -0.025 0.000 1.277 10 G CA -0.417 44.663 45.100 -0.033 0.000 0.795 10 G HN 0.497 nan 8.290 nan 0.000 0.528 11 D N -0.340 120.046 120.400 -0.023 0.000 2.289 11 D HA 0.145 4.785 4.640 0.000 0.000 0.207 11 D C 1.568 177.860 176.300 -0.013 0.000 0.966 11 D CA 1.084 55.074 54.000 -0.016 0.000 0.868 11 D CB 0.412 41.204 40.800 -0.014 0.000 0.943 11 D HN 0.423 nan 8.370 nan 0.000 0.514 12 G N 0.834 109.625 108.800 -0.015 0.000 2.782 12 G HA2 0.306 4.266 3.960 0.000 0.000 0.201 12 G HA3 0.306 4.266 3.960 0.000 0.000 0.201 12 G C -1.663 173.228 174.900 -0.016 0.000 1.374 12 G CA -0.473 44.620 45.100 -0.012 0.000 1.039 12 G HN -0.065 nan 8.290 nan 0.000 0.576 13 P HA 0.159 nan 4.420 nan 0.000 0.245 13 P C 0.185 177.469 177.300 -0.027 0.000 1.206 13 P CA -0.059 63.031 63.100 -0.018 0.000 0.781 13 P CB 0.186 31.878 31.700 -0.015 0.000 0.994 14 V N 2.693 122.587 119.914 -0.034 0.000 2.508 14 V HA 0.186 4.306 4.120 0.000 0.000 0.281 14 V C 0.470 176.541 176.094 -0.038 0.000 1.041 14 V CA 0.256 62.528 62.300 -0.046 0.000 1.016 14 V CB -0.103 31.683 31.823 -0.061 0.000 0.984 14 V HN 0.290 nan 8.190 nan 0.000 0.478 15 Q N 3.938 123.716 119.800 -0.036 0.000 2.522 15 Q HA 0.825 5.165 4.340 0.000 0.000 0.285 15 Q C -0.554 175.429 176.000 -0.029 0.000 0.982 15 Q CA -0.751 55.035 55.803 -0.028 0.000 0.805 15 Q CB 2.563 31.286 28.738 -0.024 0.000 1.457 15 Q HN 0.833 nan 8.270 nan 0.000 0.394 16 G N 0.437 109.223 108.800 -0.023 0.000 2.342 16 G HA2 0.512 4.472 3.960 0.000 0.000 0.297 16 G HA3 0.512 4.472 3.960 0.000 0.000 0.297 16 G C -1.888 172.995 174.900 -0.029 0.000 1.313 16 G CA -0.842 44.241 45.100 -0.028 0.000 0.830 16 G HN 0.564 nan 8.290 nan 0.000 0.506 17 I N 0.798 121.338 120.570 -0.049 0.000 2.499 17 I HA 0.432 4.602 4.170 0.000 0.000 0.288 17 I C -0.930 175.107 176.117 -0.133 0.000 1.048 17 I CA -0.806 60.451 61.300 -0.072 0.000 1.062 17 I CB 1.986 39.940 38.000 -0.077 0.000 1.238 17 I HN 0.172 nan 8.210 nan 0.000 0.426 18 I N 5.320 125.804 120.570 -0.144 0.000 2.436 18 I HA 0.348 4.518 4.170 0.000 0.000 0.289 18 I C -0.393 175.454 176.117 -0.450 0.000 1.010 18 I CA -0.671 60.456 61.300 -0.290 0.000 1.098 18 I CB 1.543 39.449 38.000 -0.157 0.000 1.266 18 I HN 0.571 nan 8.210 nan 0.000 0.434 19 N N 5.714 123.916 118.700 -0.829 0.000 2.487 19 N HA 0.666 5.406 4.740 0.000 0.000 0.292 19 N C -1.287 173.629 175.510 -0.989 0.000 1.108 19 N CA -0.287 52.193 53.050 -0.950 0.000 0.956 19 N CB 1.399 38.840 38.487 -1.744 0.000 1.176 19 N HN 0.238 nan 8.380 nan 0.000 0.484 20 F N 0.060 119.829 119.950 -0.301 0.000 2.556 20 F HA 0.422 4.949 4.527 0.000 0.000 0.314 20 F C -0.002 175.871 175.800 0.122 0.000 1.106 20 F CA -0.753 57.237 58.000 -0.017 0.000 0.911 20 F CB 2.006 41.011 39.000 0.009 0.000 1.190 20 F HN 0.346 nan 8.300 nan 0.000 0.448 21 E N 2.272 122.747 120.200 0.459 0.000 2.263 21 E HA 0.275 4.625 4.350 0.000 0.000 0.268 21 E C -1.688 175.067 176.600 0.258 0.000 0.884 21 E CA -0.646 55.975 56.400 0.367 0.000 0.766 21 E CB 1.781 31.751 29.700 0.450 0.000 1.196 21 E HN 0.729 nan 8.360 nan 0.000 0.416 22 Q N 4.885 124.795 119.800 0.184 0.000 2.464 22 Q HA 0.211 4.551 4.340 0.000 0.000 0.256 22 Q C 0.265 176.322 176.000 0.096 0.000 1.020 22 Q CA -0.621 55.261 55.803 0.132 0.000 0.716 22 Q CB 0.784 29.592 28.738 0.117 0.000 1.230 22 Q HN 0.430 nan 8.270 nan 0.000 0.494 23 K N 1.444 121.893 120.400 0.082 0.000 2.103 23 K HA -0.101 4.219 4.320 0.000 0.000 0.207 23 K C -0.326 176.302 176.600 0.047 0.000 1.048 23 K CA 1.381 57.703 56.287 0.058 0.000 0.930 23 K CB 0.234 32.760 32.500 0.043 0.000 0.716 23 K HN 0.623 nan 8.250 nan 0.000 0.444 24 E N -0.805 119.423 120.200 0.046 0.000 2.292 24 E HA 0.132 4.482 4.350 0.000 0.000 0.272 24 E C 0.397 177.020 176.600 0.039 0.000 0.881 24 E CA -0.210 56.212 56.400 0.036 0.000 0.754 24 E CB 1.808 31.525 29.700 0.029 0.000 1.201 24 E HN -0.054 nan 8.360 nan 0.000 0.425 25 S N 2.096 117.815 115.700 0.031 0.000 2.419 25 S HA -0.244 4.226 4.470 0.000 0.000 0.235 25 S C 1.085 175.700 174.600 0.025 0.000 1.019 25 S CA 1.769 59.987 58.200 0.029 0.000 0.982 25 S CB -0.555 62.657 63.200 0.019 0.000 0.789 25 S HN 0.660 nan 8.310 nan 0.000 0.490 26 N N 1.076 119.789 118.700 0.021 0.000 2.295 26 N HA 0.400 5.140 4.740 0.000 0.000 0.221 26 N C 0.302 175.828 175.510 0.027 0.000 1.129 26 N CA 0.127 53.187 53.050 0.017 0.000 0.836 26 N CB 0.289 38.782 38.487 0.009 0.000 1.040 26 N HN 0.429 nan 8.380 nan 0.000 0.494 27 G N -0.168 108.656 108.800 0.039 0.000 2.568 27 G HA2 0.601 4.561 3.960 0.000 0.000 0.313 27 G HA3 0.601 4.561 3.960 0.000 0.000 0.313 27 G C -2.896 172.042 174.900 0.064 0.000 1.227 27 G CA -1.893 43.234 45.100 0.046 0.000 0.979 27 G HN -0.009 nan 8.290 nan 0.000 0.486 28 P HA 0.271 nan 4.420 nan 0.000 0.270 28 P C -0.462 176.905 177.300 0.113 0.000 1.223 28 P CA -0.389 62.763 63.100 0.085 0.000 0.785 28 P CB 0.982 32.725 31.700 0.072 0.000 0.923 29 V N 3.001 123.003 119.914 0.147 0.000 2.370 29 V HA 0.213 4.333 4.120 0.000 0.000 0.283 29 V C 0.523 176.749 176.094 0.219 0.000 1.023 29 V CA -0.667 61.755 62.300 0.203 0.000 0.857 29 V CB 0.896 32.870 31.823 0.252 0.000 0.985 29 V HN 0.392 nan 8.190 nan 0.000 0.443 30 K N 3.590 124.132 120.400 0.237 0.000 2.276 30 K HA 0.506 4.826 4.320 0.000 0.000 0.283 30 K C -0.748 176.069 176.600 0.362 0.000 1.044 30 K CA -0.258 56.182 56.287 0.255 0.000 0.944 30 K CB 1.873 34.484 32.500 0.187 0.000 1.012 30 K HN 0.444 nan 8.250 nan 0.000 0.472 31 V N 4.156 124.233 119.914 0.272 0.000 2.443 31 V HA 0.488 4.608 4.120 0.000 0.000 0.293 31 V C -0.826 175.375 176.094 0.179 0.000 1.021 31 V CA -0.902 61.434 62.300 0.059 0.000 0.848 31 V CB 0.674 32.504 31.823 0.011 0.000 0.998 31 V HN 0.935 nan 8.190 nan 0.000 0.424 32 W N 3.579 124.756 121.300 -0.205 0.000 3.137 32 W HA 0.941 5.601 4.660 0.000 0.000 0.324 32 W C -0.183 176.254 176.519 -0.137 0.000 1.253 32 W CA -0.200 57.060 57.345 -0.141 0.000 1.183 32 W CB 1.450 30.856 29.460 -0.090 0.000 1.424 32 W HN 1.008 nan 8.180 nan 0.000 0.566 33 G N 0.412 109.172 108.800 -0.067 0.000 2.343 33 G HA2 0.413 4.373 3.960 0.000 0.000 0.289 33 G HA3 0.413 4.373 3.960 0.000 0.000 0.289 33 G C -1.852 173.010 174.900 -0.063 0.000 1.295 33 G CA -0.417 44.590 45.100 -0.155 0.000 0.869 33 G HN 0.940 nan 8.290 nan 0.000 0.522 34 S N -0.870 114.790 115.700 -0.066 0.000 2.521 34 S HA 0.802 5.272 4.470 0.000 0.000 0.295 34 S C -0.612 173.953 174.600 -0.058 0.000 1.098 34 S CA -0.695 57.475 58.200 -0.050 0.000 0.999 34 S CB 0.759 63.944 63.200 -0.025 0.000 1.034 34 S HN 0.648 nan 8.310 nan 0.000 0.483 35 I N 4.555 125.086 120.570 -0.066 0.000 2.447 35 I HA 0.425 4.595 4.170 0.000 0.000 0.287 35 I C -0.281 175.797 176.117 -0.066 0.000 1.023 35 I CA -0.857 60.405 61.300 -0.063 0.000 1.083 35 I CB 2.018 39.974 38.000 -0.074 0.000 1.245 35 I HN 0.592 nan 8.210 nan 0.000 0.434 36 K N 3.702 124.070 120.400 -0.053 0.000 2.185 36 K HA 0.829 5.149 4.320 0.000 0.000 0.240 36 K C 0.697 177.264 176.600 -0.056 0.000 0.983 36 K CA -0.194 56.065 56.287 -0.048 0.000 0.873 36 K CB 1.694 34.175 32.500 -0.032 0.000 1.118 36 K HN 0.730 nan 8.250 nan 0.000 0.441 37 G N 0.421 109.193 108.800 -0.047 0.000 2.136 37 G HA2 -0.216 3.744 3.960 0.000 0.000 0.242 37 G HA3 -0.216 3.744 3.960 0.000 0.000 0.242 37 G C -0.413 174.449 174.900 -0.064 0.000 0.989 37 G CA 0.249 45.323 45.100 -0.044 0.000 0.682 37 G HN 0.377 nan 8.290 nan 0.000 0.522 38 L N 1.604 122.770 121.223 -0.096 0.000 2.309 38 L HA 0.570 4.910 4.340 0.000 0.000 0.282 38 L C 1.433 178.303 176.870 0.001 0.000 1.036 38 L CA -0.434 54.306 54.840 -0.167 0.000 0.806 38 L CB 1.526 43.346 42.059 -0.399 0.000 1.220 38 L HN 0.354 nan 8.230 nan 0.000 0.429 39 T N -0.924 113.706 114.554 0.127 0.000 2.932 39 T HA 0.018 4.368 4.350 0.000 0.000 0.312 39 T C 0.174 175.014 174.700 0.234 0.000 1.071 39 T CA -0.596 61.607 62.100 0.171 0.000 1.128 39 T CB 0.722 69.689 68.868 0.165 0.000 0.984 39 T HN 0.672 nan 8.240 nan 0.000 0.549 40 E N 1.287 121.556 120.200 0.115 0.000 2.465 40 E HA 0.394 4.744 4.350 0.000 0.000 0.260 40 E C 0.794 177.437 176.600 0.070 0.000 0.980 40 E CA 0.813 57.264 56.400 0.085 0.000 0.927 40 E CB -0.584 29.141 29.700 0.042 0.000 0.934 40 E HN 1.139 nan 8.360 nan 0.000 0.459 41 G N 2.627 111.465 108.800 0.062 0.000 2.318 41 G HA2 -0.131 3.829 3.960 0.000 0.000 0.367 41 G HA3 -0.131 3.829 3.960 0.000 0.000 0.367 41 G C -1.046 173.837 174.900 -0.029 0.000 1.260 41 G CA -0.611 44.484 45.100 -0.007 0.000 1.055 41 G HN 0.547 nan 8.290 nan 0.000 0.484 42 L N 1.336 122.485 121.223 -0.123 0.000 2.350 42 L HA 0.570 4.910 4.340 0.000 0.000 0.275 42 L C 0.066 176.767 176.870 -0.280 0.000 1.099 42 L CA -0.628 54.153 54.840 -0.097 0.000 0.808 42 L CB 1.074 43.102 42.059 -0.051 0.000 1.149 42 L HN 0.545 nan 8.230 nan 0.000 0.442 43 H N 1.851 120.941 119.070 0.034 0.000 2.840 43 H HA 0.190 4.746 4.556 0.000 0.000 0.340 43 H C 0.034 175.416 175.328 0.090 0.000 1.004 43 H CA -0.693 55.398 56.048 0.072 0.000 1.288 43 H CB 1.937 31.739 29.762 0.066 0.000 1.607 43 H HN 0.781 nan 8.280 nan 0.000 0.522 44 G N 1.945 110.863 108.800 0.198 0.000 2.287 44 G HA2 0.085 4.045 3.960 0.000 0.000 0.235 44 G HA3 0.085 4.045 3.960 0.000 0.000 0.235 44 G C -0.826 174.063 174.900 -0.017 0.000 1.258 44 G CA 0.285 45.415 45.100 0.049 0.000 0.884 44 G HN 0.412 nan 8.290 nan 0.000 0.518 45 F N 2.763 122.337 119.950 -0.627 0.000 2.745 45 F HA 0.469 4.996 4.527 0.000 0.000 0.343 45 F C -0.417 175.144 175.800 -0.398 0.000 1.196 45 F CA -0.915 56.887 58.000 -0.330 0.000 1.021 45 F CB 1.135 40.075 39.000 -0.100 0.000 1.297 45 F HN 0.638 nan 8.300 nan 0.000 0.486 46 H N 2.791 121.793 119.070 -0.112 0.000 2.895 46 H HA 0.651 5.207 4.556 0.000 0.000 0.373 46 H C -1.238 174.042 175.328 -0.079 0.000 1.174 46 H CA -1.399 54.562 56.048 -0.146 0.000 1.144 46 H CB 2.202 31.757 29.762 -0.345 0.000 1.793 46 H HN 0.203 nan 8.280 nan 0.000 0.551 47 V N 3.094 123.047 119.914 0.064 0.000 2.385 47 V HA 0.095 4.215 4.120 0.000 0.000 0.269 47 V C 0.250 176.421 176.094 0.128 0.000 1.043 47 V CA -0.349 62.000 62.300 0.081 0.000 0.906 47 V CB 0.065 31.917 31.823 0.049 0.000 0.995 47 V HN 0.724 nan 8.190 nan 0.000 0.467 48 H N 2.741 121.835 119.070 0.039 0.000 2.495 48 H HA 0.216 4.772 4.556 -0.000 0.000 0.350 48 H C 0.895 176.172 175.328 -0.086 0.000 1.202 48 H CA -0.356 55.727 56.048 0.059 0.000 1.322 48 H CB 2.169 31.990 29.762 0.099 0.000 1.544 48 H HN 0.741 nan 8.280 nan 0.000 0.565 49 E N 1.690 121.820 120.200 -0.116 0.000 2.047 49 E HA -0.098 4.252 4.350 0.000 0.000 0.191 49 E C -0.420 175.856 176.600 -0.539 0.000 0.987 49 E CA 0.957 57.096 56.400 -0.435 0.000 0.799 49 E CB 0.260 29.472 29.700 -0.814 0.000 0.752 49 E HN 0.239 nan 8.360 nan 0.000 0.449 50 F N -0.491 119.467 119.950 0.014 0.000 2.421 50 F HA 0.414 4.941 4.527 -0.000 0.000 0.337 50 F C 1.004 176.783 175.800 -0.036 0.000 1.105 50 F CA -0.791 57.196 58.000 -0.022 0.000 1.049 50 F CB 1.732 40.733 39.000 0.001 0.000 1.139 50 F HN -0.116 nan 8.300 nan 0.000 0.479 51 G N 1.241 110.122 108.800 0.135 0.000 3.574 51 G HA2 0.105 4.065 3.960 0.000 0.000 0.262 51 G HA3 0.105 4.065 3.960 0.000 0.000 0.262 51 G C -0.775 174.155 174.900 0.050 0.000 1.231 51 G CA -0.111 45.016 45.100 0.045 0.000 1.608 51 G HN 0.499 nan 8.290 nan 0.000 0.628 52 D N 0.336 120.785 120.400 0.082 0.000 2.453 52 D HA 0.183 4.823 4.640 0.000 0.000 0.238 52 D C 0.018 176.334 176.300 0.026 0.000 1.088 52 D CA -0.669 53.354 54.000 0.038 0.000 0.854 52 D CB 0.827 41.639 40.800 0.020 0.000 1.076 52 D HN -0.027 nan 8.370 nan 0.000 0.533 53 N N 1.980 120.682 118.700 0.003 0.000 2.321 53 N HA -0.001 4.739 4.740 0.000 0.000 0.242 53 N C 1.394 176.898 175.510 -0.011 0.000 1.141 53 N CA 0.100 53.147 53.050 -0.005 0.000 0.864 53 N CB 0.750 39.229 38.487 -0.013 0.000 1.100 53 N HN 0.524 nan 8.380 nan 0.000 0.510 54 T N -2.517 112.029 114.554 -0.012 0.000 2.833 54 T HA -0.049 4.301 4.350 0.000 0.000 0.269 54 T C 1.215 175.906 174.700 -0.015 0.000 1.054 54 T CA 0.969 63.059 62.100 -0.017 0.000 1.135 54 T CB 0.056 68.910 68.868 -0.024 0.000 0.869 54 T HN 0.112 nan 8.240 nan 0.000 0.466 55 A N 0.607 123.420 122.820 -0.011 0.000 2.911 55 A HA 0.738 5.058 4.320 0.000 0.000 0.304 55 A C 1.211 178.789 177.584 -0.010 0.000 1.144 55 A CA 0.027 52.058 52.037 -0.010 0.000 0.988 55 A CB -0.835 18.161 19.000 -0.007 0.000 1.141 55 A HN 1.192 nan 8.150 nan 0.000 0.552 56 G N -0.762 108.029 108.800 -0.015 0.000 2.569 56 G HA2 -0.326 3.634 3.960 0.000 0.000 0.259 56 G HA3 -0.326 3.634 3.960 0.000 0.000 0.259 56 G C 1.040 175.923 174.900 -0.028 0.000 1.263 56 G CA -0.046 45.041 45.100 -0.022 0.000 0.928 56 G HN 0.825 nan 8.290 nan 0.000 0.572 57 C N 0.383 119.655 119.300 -0.046 0.000 2.419 57 C HA 0.045 4.505 4.460 0.000 0.000 0.283 57 C C 3.168 178.126 174.990 -0.055 0.000 1.373 57 C CA 1.967 60.939 59.018 -0.077 0.000 1.781 57 C CB -1.734 25.932 27.740 -0.123 0.000 1.886 57 C HN 0.862 nan 8.230 nan 0.000 0.520 58 T N 1.538 116.079 114.554 -0.021 0.000 2.720 58 T HA -0.159 4.191 4.350 0.000 0.000 0.268 58 T C 1.781 176.507 174.700 0.043 0.000 1.037 58 T CA 1.982 64.089 62.100 0.012 0.000 1.144 58 T CB -0.433 68.443 68.868 0.013 0.000 0.864 58 T HN 0.760 nan 8.240 nan 0.000 0.444 59 S N 1.307 117.029 115.700 0.037 0.000 2.660 59 S HA 0.365 4.835 4.470 0.000 0.000 0.223 59 S C 1.930 176.612 174.600 0.136 0.000 0.963 59 S CA 0.282 58.519 58.200 0.061 0.000 0.932 59 S CB -0.329 62.882 63.200 0.018 0.000 0.775 59 S HN 0.502 nan 8.310 nan 0.000 0.531 60 A N 1.238 124.136 122.820 0.129 0.000 2.206 60 A HA 0.539 4.859 4.320 0.000 0.000 0.211 60 A C 1.538 179.309 177.584 0.311 0.000 1.158 60 A CA 0.443 52.592 52.037 0.187 0.000 0.761 60 A CB -1.189 17.840 19.000 0.049 0.000 0.801 60 A HN 1.340 nan 8.150 nan 0.000 0.473 61 G N -0.477 108.522 108.800 0.332 0.000 2.645 61 G HA2 -0.178 3.782 3.960 0.000 0.000 0.239 61 G HA3 -0.178 3.782 3.960 0.000 0.000 0.239 61 G C -2.402 172.658 174.900 0.267 0.000 1.331 61 G CA -0.211 45.085 45.100 0.326 0.000 0.890 61 G HN 0.464 nan 8.290 nan 0.000 0.572 62 P HA 0.273 nan 4.420 nan 0.000 0.289 62 P C -0.067 177.104 177.300 -0.215 0.000 1.299 62 P CA -0.429 62.623 63.100 -0.080 0.000 0.766 62 P CB 0.279 31.879 31.700 -0.167 0.000 1.226 63 H N -1.241 117.526 119.070 -0.504 0.000 2.897 63 H HA 0.029 4.585 4.556 0.000 0.000 0.347 63 H C 0.085 175.216 175.328 -0.328 0.000 1.068 63 H CA -0.673 55.052 56.048 -0.538 0.000 1.426 63 H CB -0.113 29.407 29.762 -0.404 0.000 1.410 63 H HN 0.261 nan 8.280 nan 0.000 0.597 64 F N 3.653 123.473 119.950 -0.216 0.000 2.571 64 F HA -0.062 4.465 4.527 -0.000 0.000 0.390 64 F C 0.228 175.910 175.800 -0.197 0.000 1.043 64 F CA -0.269 57.602 58.000 -0.216 0.000 1.164 64 F CB -0.254 38.649 39.000 -0.162 0.000 1.049 64 F HN 0.498 nan 8.300 nan 0.000 0.552 65 N N 7.761 126.180 118.700 -0.468 0.000 2.673 65 N HA 0.332 5.072 4.740 0.000 0.000 0.265 65 N C -2.201 173.077 175.510 -0.386 0.000 1.709 65 N CA -1.552 51.234 53.050 -0.440 0.000 0.792 65 N CB 0.528 38.752 38.487 -0.438 0.000 1.286 65 N HN 0.165 nan 8.380 nan 0.000 0.506 66 P HA -0.050 nan 4.420 nan 0.000 0.218 66 P C 0.846 178.050 177.300 -0.160 0.000 1.148 66 P CA 1.042 63.959 63.100 -0.305 0.000 0.822 66 P CB 0.371 31.864 31.700 -0.343 0.000 0.784 67 L N -1.676 119.446 121.223 -0.168 0.000 2.611 67 L HA 0.184 4.524 4.340 0.000 0.000 0.229 67 L C 0.374 177.215 176.870 -0.049 0.000 1.137 67 L CA -0.095 54.701 54.840 -0.074 0.000 0.901 67 L CB -0.748 41.280 42.059 -0.053 0.000 1.098 67 L HN -0.161 nan 8.230 nan 0.000 0.456 68 S N 0.838 116.502 115.700 -0.060 0.000 3.631 68 S HA -0.158 4.312 4.470 0.000 0.000 0.366 68 S C 0.547 175.154 174.600 0.013 0.000 0.993 68 S CA 0.635 58.819 58.200 -0.026 0.000 1.167 68 S CB -1.055 62.133 63.200 -0.021 0.000 0.909 68 S HN 0.484 nan 8.310 nan 0.000 0.478 69 R N 0.526 121.058 120.500 0.053 0.000 2.608 69 R HA 0.473 4.813 4.340 0.000 0.000 0.255 69 R C 0.439 176.797 176.300 0.097 0.000 1.086 69 R CA -0.854 55.274 56.100 0.046 0.000 1.125 69 R CB 0.716 31.010 30.300 -0.009 0.000 1.193 69 R HN 0.208 nan 8.270 nan 0.000 0.553 70 K N 0.722 121.109 120.400 -0.021 0.000 2.126 70 K HA 0.076 4.396 4.320 0.000 0.000 0.257 70 K C -0.054 176.297 176.600 -0.415 0.000 1.007 70 K CA -0.395 55.852 56.287 -0.066 0.000 0.928 70 K CB 0.464 32.935 32.500 -0.049 0.000 1.013 70 K HN 0.452 nan 8.250 nan 0.000 0.473 71 H N -0.596 118.123 119.070 -0.585 0.000 2.815 71 H HA 0.266 4.822 4.556 0.000 0.000 0.350 71 H C 0.034 175.157 175.328 -0.342 0.000 1.080 71 H CA 1.048 56.654 56.048 -0.737 0.000 1.433 71 H CB 0.642 30.233 29.762 -0.286 0.000 1.432 71 H HN 0.664 nan 8.280 nan 0.000 0.592 72 G N 1.641 109.893 108.800 -0.913 0.000 2.782 72 G HA2 0.497 4.457 3.960 0.000 0.000 0.304 72 G HA3 0.497 4.457 3.960 0.000 0.000 0.304 72 G C -0.522 174.067 174.900 -0.517 0.000 1.315 72 G CA -0.522 44.263 45.100 -0.525 0.000 0.791 72 G HN 0.898 nan 8.290 nan 0.000 0.519 73 G N -1.014 107.646 108.800 -0.234 0.000 2.488 73 G HA2 0.556 4.516 3.960 0.000 0.000 0.318 73 G HA3 0.556 4.516 3.960 0.000 0.000 0.318 73 G C -1.399 173.447 174.900 -0.089 0.000 1.188 73 G CA -1.073 43.954 45.100 -0.122 0.000 0.944 73 G HN 0.301 nan 8.290 nan 0.000 0.495 74 P HA -0.048 nan 4.420 nan 0.000 0.218 74 P C 1.308 178.603 177.300 -0.008 0.000 1.148 74 P CA 1.247 64.346 63.100 -0.001 0.000 0.822 74 P CB 0.218 31.944 31.700 0.043 0.000 0.784 75 K N -1.071 119.323 120.400 -0.011 0.000 2.486 75 K HA 0.026 4.346 4.320 0.000 0.000 0.194 75 K C 0.361 176.947 176.600 -0.023 0.000 1.033 75 K CA 0.301 56.583 56.287 -0.009 0.000 1.004 75 K CB -0.233 32.264 32.500 -0.004 0.000 0.798 75 K HN 0.229 nan 8.250 nan 0.000 0.495 76 D N 1.065 121.438 120.400 -0.044 0.000 2.304 76 D HA -0.024 4.616 4.640 0.000 0.000 0.247 76 D C 0.794 177.063 176.300 -0.052 0.000 1.089 76 D CA 0.076 54.043 54.000 -0.055 0.000 0.910 76 D CB 1.605 42.354 40.800 -0.085 0.000 1.199 76 D HN 0.078 nan 8.370 nan 0.000 0.426 77 E N 0.772 120.947 120.200 -0.042 0.000 2.072 77 E HA -0.180 4.170 4.350 0.000 0.000 0.190 77 E C 0.129 176.698 176.600 -0.053 0.000 0.982 77 E CA 0.634 57.013 56.400 -0.036 0.000 0.803 77 E CB 0.257 29.942 29.700 -0.024 0.000 0.755 77 E HN 0.254 nan 8.360 nan 0.000 0.453 78 E N 1.097 121.257 120.200 -0.067 0.000 1.932 78 E HA 0.074 4.424 4.350 0.000 0.000 0.275 78 E C -1.037 175.473 176.600 -0.150 0.000 1.159 78 E CA -0.095 56.252 56.400 -0.089 0.000 0.905 78 E CB 0.012 29.666 29.700 -0.077 0.000 1.059 78 E HN 0.227 nan 8.360 nan 0.000 0.400 79 R N 1.945 122.345 120.500 -0.166 0.000 2.692 79 R HA 0.424 4.764 4.340 0.000 0.000 0.269 79 R C -0.868 175.313 176.300 -0.199 0.000 1.030 79 R CA -0.959 54.985 56.100 -0.260 0.000 0.882 79 R CB 0.602 30.779 30.300 -0.204 0.000 1.250 79 R HN 0.353 nan 8.270 nan 0.000 0.465 80 H N 0.040 119.027 119.070 -0.139 0.000 2.707 80 H HA 0.061 4.617 4.556 -0.000 0.000 0.359 80 H C 1.108 176.313 175.328 -0.206 0.000 1.113 80 H CA -0.544 55.410 56.048 -0.157 0.000 1.422 80 H CB 1.464 31.185 29.762 -0.068 0.000 1.443 80 H HN 0.279 nan 8.280 nan 0.000 0.591 81 V N 2.669 122.455 119.914 -0.212 0.000 2.469 81 V HA -0.218 3.902 4.120 0.000 0.000 0.251 81 V C 2.253 178.301 176.094 -0.077 0.000 1.064 81 V CA 2.322 64.442 62.300 -0.299 0.000 1.066 81 V CB -0.661 30.739 31.823 -0.704 0.000 0.667 81 V HN 1.073 nan 8.190 nan 0.000 0.461 82 G N -0.784 108.015 108.800 -0.003 0.000 2.920 82 G HA2 -0.062 3.898 3.960 0.000 0.000 0.208 82 G HA3 -0.062 3.898 3.960 0.000 0.000 0.208 82 G C 0.165 175.089 174.900 0.039 0.000 1.159 82 G CA -0.090 45.055 45.100 0.074 0.000 0.784 82 G HN 0.454 nan 8.290 nan 0.000 0.535 83 D N 0.948 121.365 120.400 0.030 0.000 2.483 83 D HA 0.191 4.831 4.640 0.000 0.000 0.220 83 D C 1.261 177.625 176.300 0.107 0.000 1.173 83 D CA -0.078 53.953 54.000 0.051 0.000 0.964 83 D CB 1.071 41.797 40.800 -0.123 0.000 1.046 83 D HN 0.137 nan 8.370 nan 0.000 0.517 84 L N 1.012 122.350 121.223 0.192 0.000 2.611 84 L HA 0.187 4.527 4.340 0.000 0.000 0.229 84 L C 1.597 178.601 176.870 0.223 0.000 1.137 84 L CA -0.098 54.869 54.840 0.212 0.000 0.901 84 L CB -0.395 41.835 42.059 0.284 0.000 1.098 84 L HN 0.504 nan 8.230 nan 0.000 0.456 85 G N 0.809 109.737 108.800 0.214 0.000 2.509 85 G HA2 -0.262 3.698 3.960 0.000 0.000 0.259 85 G HA3 -0.262 3.698 3.960 0.000 0.000 0.259 85 G C -0.165 174.834 174.900 0.165 0.000 1.169 85 G CA -0.375 44.831 45.100 0.177 0.000 0.953 85 G HN 0.285 nan 8.290 nan 0.000 0.563 86 N N 0.159 118.928 118.700 0.114 0.000 2.430 86 N HA 0.653 5.393 4.740 0.000 0.000 0.298 86 N C 0.206 175.720 175.510 0.006 0.000 1.130 86 N CA 0.309 53.407 53.050 0.081 0.000 0.894 86 N CB 2.027 40.549 38.487 0.059 0.000 1.209 86 N HN 1.294 nan 8.380 nan 0.000 0.503 87 V N -1.791 118.097 119.914 -0.043 0.000 3.019 87 V HA 0.733 4.853 4.120 0.000 0.000 0.317 87 V C -0.059 176.020 176.094 -0.025 0.000 1.094 87 V CA -0.520 61.686 62.300 -0.157 0.000 1.000 87 V CB 1.760 33.305 31.823 -0.464 0.000 1.060 87 V HN 0.527 nan 8.190 nan 0.000 0.443 88 T N 2.378 116.910 114.554 -0.037 0.000 2.809 88 T HA 0.767 5.117 4.350 0.000 0.000 0.284 88 T C -0.087 174.628 174.700 0.024 0.000 0.992 88 T CA 0.110 62.223 62.100 0.022 0.000 0.957 88 T CB 1.235 70.102 68.868 -0.001 0.000 0.942 88 T HN 1.335 nan 8.240 nan 0.000 0.439 89 A N 3.492 126.365 122.820 0.089 0.000 2.301 89 A HA 0.620 4.940 4.320 0.000 0.000 0.298 89 A C 0.369 177.976 177.584 0.039 0.000 1.185 89 A CA -0.819 51.248 52.037 0.052 0.000 0.830 89 A CB 0.206 19.259 19.000 0.088 0.000 1.112 89 A HN 0.871 nan 8.150 nan 0.000 0.508 90 D N 1.467 121.875 120.400 0.014 0.000 2.440 90 D HA 0.100 4.741 4.640 0.000 0.000 0.269 90 D C 1.141 177.450 176.300 0.015 0.000 1.249 90 D CA -0.098 53.908 54.000 0.011 0.000 1.055 90 D CB 0.358 41.159 40.800 0.001 0.000 1.104 90 D HN 0.533 nan 8.370 nan 0.000 0.561 91 K N -1.085 119.322 120.400 0.010 0.000 2.280 91 K HA -0.123 4.197 4.320 0.000 0.000 0.202 91 K C 0.066 176.671 176.600 0.009 0.000 1.047 91 K CA 1.112 57.405 56.287 0.011 0.000 0.942 91 K CB -0.232 32.272 32.500 0.007 0.000 0.739 91 K HN 0.228 nan 8.250 nan 0.000 0.457 92 D N 0.860 121.263 120.400 0.005 0.000 2.319 92 D HA 0.145 4.785 4.640 0.000 0.000 0.230 92 D C 0.360 176.660 176.300 -0.000 0.000 1.094 92 D CA 0.735 54.736 54.000 0.002 0.000 0.856 92 D CB 0.673 41.472 40.800 -0.001 0.000 0.915 92 D HN 0.367 nan 8.370 nan 0.000 0.517 93 A N -0.464 122.359 122.820 0.004 0.000 2.847 93 A HA -0.205 4.115 4.320 0.000 0.000 0.263 93 A C 0.336 177.908 177.584 -0.020 0.000 1.391 93 A CA 0.513 52.550 52.037 0.000 0.000 0.866 93 A CB -2.055 16.945 19.000 -0.001 0.000 1.057 93 A HN 0.186 nan 8.150 nan 0.000 0.673 94 V N -0.329 119.575 119.914 -0.018 0.000 2.398 94 V HA 0.689 4.809 4.120 0.000 0.000 0.286 94 V C 0.640 176.712 176.094 -0.036 0.000 1.026 94 V CA -0.137 62.144 62.300 -0.031 0.000 0.868 94 V CB 1.617 33.427 31.823 -0.023 0.000 0.982 94 V HN 1.383 nan 8.190 nan 0.000 0.443 95 A N 3.330 126.114 122.820 -0.061 0.000 2.260 95 A HA 0.487 4.807 4.320 0.000 0.000 0.312 95 A C -0.137 177.399 177.584 -0.081 0.000 1.321 95 A CA -0.527 51.464 52.037 -0.077 0.000 0.928 95 A CB -0.007 18.920 19.000 -0.122 0.000 1.158 95 A HN 0.786 nan 8.150 nan 0.000 0.542 96 D N 3.221 123.586 120.400 -0.058 0.000 2.494 96 D HA 0.209 4.849 4.640 0.000 0.000 0.217 96 D C 0.070 176.337 176.300 -0.055 0.000 1.153 96 D CA 0.241 54.217 54.000 -0.039 0.000 0.954 96 D CB 1.038 41.831 40.800 -0.013 0.000 1.034 96 D HN 0.238 nan 8.370 nan 0.000 0.518 97 V N 1.664 121.521 119.914 -0.096 0.000 2.585 97 V HA 0.104 4.224 4.120 0.000 0.000 0.296 97 V C 0.824 176.903 176.094 -0.025 0.000 1.035 97 V CA 0.354 62.565 62.300 -0.149 0.000 1.084 97 V CB 1.266 32.913 31.823 -0.294 0.000 0.953 97 V HN 0.403 nan 8.190 nan 0.000 0.483 98 S N 5.875 121.558 115.700 -0.027 0.000 2.571 98 S HA 0.633 5.103 4.470 0.000 0.000 0.238 98 S C -1.024 173.593 174.600 0.028 0.000 1.153 98 S CA -0.487 57.736 58.200 0.038 0.000 1.141 98 S CB 0.139 63.352 63.200 0.021 0.000 1.133 98 S HN 0.539 nan 8.310 nan 0.000 0.464 99 I N 2.918 123.528 120.570 0.067 0.000 2.608 99 I HA 0.527 4.697 4.170 0.000 0.000 0.295 99 I C -0.263 175.919 176.117 0.108 0.000 1.049 99 I CA -0.628 60.721 61.300 0.082 0.000 1.063 99 I CB 2.270 40.340 38.000 0.117 0.000 1.248 99 I HN 0.521 nan 8.210 nan 0.000 0.424 100 E N 3.892 124.146 120.200 0.091 0.000 2.210 100 E HA 0.447 4.797 4.350 0.000 0.000 0.266 100 E C -1.827 174.835 176.600 0.102 0.000 0.883 100 E CA -0.539 55.919 56.400 0.098 0.000 0.761 100 E CB 2.021 31.759 29.700 0.064 0.000 1.156 100 E HN 0.575 nan 8.360 nan 0.000 0.412 101 D N 1.463 121.937 120.400 0.124 0.000 2.857 101 D HA 0.291 4.931 4.640 0.000 0.000 0.227 101 D C -0.635 175.733 176.300 0.114 0.000 1.192 101 D CA -0.436 53.635 54.000 0.117 0.000 0.857 101 D CB 1.912 42.797 40.800 0.141 0.000 1.645 101 D HN 0.225 nan 8.370 nan 0.000 0.482 102 S N 1.215 116.971 115.700 0.093 0.000 2.539 102 S HA 0.105 4.575 4.470 0.000 0.000 0.221 102 S C 1.204 175.870 174.600 0.110 0.000 0.987 102 S CA -0.243 58.011 58.200 0.091 0.000 0.929 102 S CB 0.611 63.851 63.200 0.066 0.000 0.832 102 S HN 0.403 nan 8.310 nan 0.000 0.492 103 V N 2.010 121.995 119.914 0.119 0.000 2.672 103 V HA 0.234 4.354 4.120 0.000 0.000 0.242 103 V C 1.002 177.215 176.094 0.199 0.000 1.059 103 V CA 0.308 62.700 62.300 0.154 0.000 1.081 103 V CB -0.298 31.564 31.823 0.065 0.000 0.752 103 V HN 0.536 nan 8.190 nan 0.000 0.472 104 I N -1.096 119.561 120.570 0.146 0.000 3.060 104 I HA 0.481 4.651 4.170 0.000 0.000 0.285 104 I C 0.144 176.369 176.117 0.180 0.000 1.190 104 I CA 0.578 61.978 61.300 0.167 0.000 1.363 104 I CB 0.737 38.831 38.000 0.156 0.000 1.396 104 I HN 0.099 nan 8.210 nan 0.000 0.607 105 S N 2.545 118.346 115.700 0.167 0.000 2.570 105 S HA 0.529 4.999 4.470 0.000 0.000 0.270 105 S C -0.080 174.557 174.600 0.061 0.000 1.149 105 S CA -0.879 57.395 58.200 0.123 0.000 0.837 105 S CB 1.585 64.863 63.200 0.130 0.000 1.124 105 S HN 0.691 nan 8.310 nan 0.000 0.465 106 L N 2.491 123.739 121.223 0.041 0.000 2.653 106 L HA 0.346 4.686 4.340 0.000 0.000 0.231 106 L C 0.241 177.115 176.870 0.007 0.000 1.153 106 L CA -0.029 54.810 54.840 -0.002 0.000 0.933 106 L CB -0.372 41.694 42.059 0.012 0.000 1.175 106 L HN 0.675 nan 8.230 nan 0.000 0.473 107 S N -2.039 113.678 115.700 0.029 0.000 2.587 107 S HA 0.773 5.243 4.470 0.000 0.000 0.269 107 S C -0.129 174.494 174.600 0.039 0.000 1.154 107 S CA -0.202 58.013 58.200 0.025 0.000 0.824 107 S CB 2.036 65.248 63.200 0.019 0.000 1.118 107 S HN 0.337 nan 8.310 nan 0.000 0.462 108 G N 1.609 110.428 108.800 0.031 0.000 2.642 108 G HA2 -0.175 3.785 3.960 0.000 0.000 0.231 108 G HA3 -0.175 3.785 3.960 0.000 0.000 0.231 108 G C -0.022 174.920 174.900 0.071 0.000 1.338 108 G CA 0.636 45.753 45.100 0.029 0.000 0.883 108 G HN 0.836 nan 8.290 nan 0.000 0.570 109 D N -0.336 120.098 120.400 0.058 0.000 2.158 109 D HA -0.050 4.590 4.640 0.000 0.000 0.197 109 D C 1.772 178.287 176.300 0.358 0.000 0.995 109 D CA 1.781 55.871 54.000 0.149 0.000 0.846 109 D CB -0.226 40.619 40.800 0.075 0.000 0.941 109 D HN 0.624 nan 8.370 nan 0.000 0.456 110 H N -1.160 117.986 119.070 0.126 0.000 2.537 110 H HA 0.220 4.776 4.556 0.000 0.000 0.295 110 H C 0.183 175.661 175.328 0.250 0.000 1.054 110 H CA -0.886 55.281 56.048 0.198 0.000 1.156 110 H CB 0.236 30.053 29.762 0.092 0.000 1.468 110 H HN 0.057 nan 8.280 nan 0.000 0.551 111 C N 2.253 121.711 119.300 0.264 0.000 2.648 111 C HA 0.047 4.507 4.460 0.000 0.000 0.419 111 C C 2.045 177.004 174.990 -0.052 0.000 1.352 111 C CA -0.253 58.816 59.018 0.085 0.000 1.816 111 C CB -1.200 26.555 27.740 0.026 0.000 2.598 111 C HN 0.695 nan 8.230 nan 0.000 0.598 112 I N 4.153 124.646 120.570 -0.129 0.000 3.956 112 I HA 0.341 4.511 4.170 0.000 0.000 0.333 112 I C 0.500 176.427 176.117 -0.317 0.000 1.302 112 I CA -0.103 61.024 61.300 -0.288 0.000 1.122 112 I CB -0.334 37.513 38.000 -0.256 0.000 1.013 112 I HN 0.475 nan 8.210 nan 0.000 0.405 113 I N 3.645 124.070 120.570 -0.241 0.000 2.683 113 I HA 0.141 4.311 4.170 0.000 0.000 0.286 113 I C 1.498 177.511 176.117 -0.174 0.000 1.175 113 I CA 1.369 62.548 61.300 -0.201 0.000 1.429 113 I CB 0.410 38.330 38.000 -0.134 0.000 1.371 113 I HN 0.550 nan 8.210 nan 0.000 0.569 114 G N 4.967 113.677 108.800 -0.149 0.000 2.176 114 G HA2 -0.228 3.732 3.960 0.000 0.000 0.253 114 G HA3 -0.228 3.732 3.960 0.000 0.000 0.253 114 G C 0.386 175.210 174.900 -0.126 0.000 0.979 114 G CA -0.288 44.745 45.100 -0.112 0.000 0.641 114 G HN 0.607 nan 8.290 nan 0.000 0.530 115 R N -0.479 119.905 120.500 -0.193 0.000 2.810 115 R HA 0.691 5.031 4.340 0.000 0.000 0.245 115 R C -0.596 175.629 176.300 -0.126 0.000 1.168 115 R CA -0.389 55.590 56.100 -0.200 0.000 1.096 115 R CB 0.739 30.803 30.300 -0.394 0.000 1.259 115 R HN 0.112 nan 8.270 nan 0.000 0.518 116 T N 1.794 116.307 114.554 -0.069 0.000 2.771 116 T HA 0.278 4.628 4.350 0.000 0.000 0.281 116 T C -0.702 173.992 174.700 -0.010 0.000 0.982 116 T CA -0.590 61.494 62.100 -0.028 0.000 0.978 116 T CB 0.980 69.849 68.868 0.001 0.000 0.930 116 T HN 0.167 nan 8.240 nan 0.000 0.447 117 L N 5.339 126.541 121.223 -0.035 0.000 2.305 117 L HA 0.650 4.990 4.340 0.000 0.000 0.281 117 L C -0.939 175.880 176.870 -0.086 0.000 1.085 117 L CA -0.073 54.729 54.840 -0.063 0.000 0.813 117 L CB 0.738 42.778 42.059 -0.033 0.000 1.157 117 L HN 0.425 nan 8.230 nan 0.000 0.436 118 V N 5.831 125.687 119.914 -0.096 0.000 2.577 118 V HA 0.423 4.543 4.120 0.000 0.000 0.303 118 V C -0.558 175.508 176.094 -0.046 0.000 1.042 118 V CA -0.782 61.442 62.300 -0.126 0.000 0.872 118 V CB 1.888 33.535 31.823 -0.294 0.000 0.998 118 V HN 0.555 nan 8.190 nan 0.000 0.423 119 V N 5.193 125.098 119.914 -0.016 0.000 2.439 119 V HA 0.539 4.659 4.120 0.000 0.000 0.282 119 V C -0.270 175.826 176.094 0.004 0.000 1.039 119 V CA -0.150 62.228 62.300 0.131 0.000 0.913 119 V CB 1.214 33.140 31.823 0.172 0.000 0.983 119 V HN 0.882 nan 8.190 nan 0.000 0.460 120 H N 3.706 122.870 119.070 0.156 0.000 2.525 120 H HA 0.280 4.836 4.556 -0.000 0.000 0.340 120 H C 0.605 176.089 175.328 0.259 0.000 1.168 120 H CA -0.050 56.108 56.048 0.182 0.000 1.247 120 H CB 2.101 31.992 29.762 0.215 0.000 1.568 120 H HN 0.840 nan 8.280 nan 0.000 0.536 121 E N 1.485 121.879 120.200 0.323 0.000 2.051 121 E HA -0.098 4.252 4.350 0.000 0.000 0.192 121 E C -0.247 176.501 176.600 0.247 0.000 0.991 121 E CA 1.217 57.786 56.400 0.281 0.000 0.799 121 E CB 0.376 30.182 29.700 0.176 0.000 0.748 121 E HN 0.404 nan 8.360 nan 0.000 0.449 122 K N -0.472 120.034 120.400 0.177 0.000 2.258 122 K HA 0.530 4.850 4.320 0.000 0.000 0.236 122 K C -0.840 175.770 176.600 0.017 0.000 1.008 122 K CA -0.598 55.712 56.287 0.038 0.000 0.869 122 K CB 1.667 34.199 32.500 0.054 0.000 1.171 122 K HN 0.045 nan 8.250 nan 0.000 0.447 123 A N 1.400 124.194 122.820 -0.043 0.000 2.511 123 A HA -0.013 4.307 4.320 0.000 0.000 0.242 123 A C -0.178 177.443 177.584 0.061 0.000 1.069 123 A CA 0.054 52.088 52.037 -0.005 0.000 0.763 123 A CB -0.031 18.954 19.000 -0.024 0.000 1.001 123 A HN 0.657 nan 8.150 nan 0.000 0.498 124 D N 1.638 122.105 120.400 0.111 0.000 2.371 124 D HA 0.094 4.734 4.640 0.000 0.000 0.256 124 D C 0.375 176.760 176.300 0.141 0.000 1.193 124 D CA -0.056 54.051 54.000 0.180 0.000 0.881 124 D CB 0.906 41.893 40.800 0.312 0.000 1.143 124 D HN 0.557 nan 8.370 nan 0.000 0.473 125 D N 3.705 124.179 120.400 0.123 0.000 2.336 125 D HA -0.059 4.581 4.640 0.000 0.000 0.229 125 D C 1.181 177.545 176.300 0.106 0.000 1.061 125 D CA -0.126 53.928 54.000 0.089 0.000 0.875 125 D CB -0.558 40.277 40.800 0.058 0.000 0.904 125 D HN 0.556 nan 8.370 nan 0.000 0.525 126 L N -1.251 120.078 121.223 0.176 0.000 4.040 126 L HA -0.232 4.108 4.340 0.000 0.000 0.410 126 L C 1.314 178.212 176.870 0.047 0.000 1.187 126 L CA 0.227 55.125 54.840 0.095 0.000 0.956 126 L CB -2.179 39.901 42.059 0.035 0.000 2.022 126 L HN 0.436 nan 8.230 nan 0.000 0.897 127 G N -0.556 108.347 108.800 0.172 0.000 2.159 127 G HA2 -0.315 3.645 3.960 0.000 0.000 0.256 127 G HA3 -0.315 3.645 3.960 0.000 0.000 0.256 127 G C 0.557 175.483 174.900 0.044 0.000 0.977 127 G CA 0.597 45.767 45.100 0.116 0.000 0.652 127 G HN 0.518 nan 8.290 nan 0.000 0.531 128 K N 0.054 120.479 120.400 0.041 0.000 2.440 128 K HA 0.364 4.684 4.320 0.000 0.000 0.206 128 K C 2.071 178.683 176.600 0.020 0.000 1.025 128 K CA 0.345 56.644 56.287 0.020 0.000 1.135 128 K CB 0.630 33.139 32.500 0.015 0.000 0.856 128 K HN 0.261 nan 8.250 nan 0.000 0.502 129 G N 0.236 109.052 108.800 0.026 0.000 2.777 129 G HA2 0.058 4.019 3.960 0.000 0.000 0.211 129 G HA3 0.058 4.019 3.960 0.000 0.000 0.211 129 G C 1.040 175.946 174.900 0.011 0.000 1.149 129 G CA 0.382 45.493 45.100 0.018 0.000 0.785 129 G HN 0.366 nan 8.290 nan 0.000 0.536 130 G N 0.247 109.053 108.800 0.009 0.000 2.168 130 G HA2 -0.309 3.651 3.960 0.000 0.000 0.263 130 G HA3 -0.309 3.651 3.960 0.000 0.000 0.263 130 G C 0.298 175.199 174.900 0.003 0.000 0.977 130 G CA 0.610 45.713 45.100 0.005 0.000 0.659 130 G HN 0.989 nan 8.290 nan 0.000 0.533 131 N N -0.502 118.199 118.700 0.002 0.000 2.471 131 N HA 0.485 5.225 4.740 0.000 0.000 0.288 131 N C 0.855 176.362 175.510 -0.005 0.000 1.220 131 N CA -0.356 52.693 53.050 -0.002 0.000 0.893 131 N CB 0.683 39.169 38.487 -0.002 0.000 1.256 131 N HN 0.177 nan 8.380 nan 0.000 0.534 132 E N -0.285 119.911 120.200 -0.007 0.000 2.070 132 E HA -0.271 4.079 4.350 0.000 0.000 0.197 132 E C 0.829 177.417 176.600 -0.020 0.000 1.004 132 E CA 1.630 58.023 56.400 -0.010 0.000 0.805 132 E CB -0.009 29.685 29.700 -0.010 0.000 0.744 132 E HN 0.710 nan 8.360 nan 0.000 0.451 133 E N 0.565 120.749 120.200 -0.026 0.000 2.118 133 E HA -0.178 4.172 4.350 0.000 0.000 0.195 133 E C 2.015 178.574 176.600 -0.068 0.000 0.992 133 E CA 1.202 57.573 56.400 -0.047 0.000 0.804 133 E CB -0.282 29.395 29.700 -0.037 0.000 0.741 133 E HN 0.074 nan 8.360 nan 0.000 0.458 134 S N -1.000 114.679 115.700 -0.036 0.000 2.383 134 S HA -0.177 4.293 4.470 0.000 0.000 0.229 134 S C 1.961 176.566 174.600 0.007 0.000 1.030 134 S CA 2.088 60.278 58.200 -0.017 0.000 1.002 134 S CB -0.687 62.523 63.200 0.016 0.000 0.829 134 S HN 0.608 nan 8.310 nan 0.000 0.467 135 T N -1.804 112.755 114.554 0.007 0.000 3.118 135 T HA 0.185 4.535 4.350 0.000 0.000 0.260 135 T C 1.429 176.162 174.700 0.055 0.000 1.139 135 T CA 0.608 62.728 62.100 0.034 0.000 1.085 135 T CB -0.070 68.807 68.868 0.015 0.000 0.934 135 T HN 0.424 nan 8.240 nan 0.000 0.518 136 K N 0.781 121.165 120.400 -0.028 0.000 2.273 136 K HA 0.135 4.455 4.320 0.000 0.000 0.206 136 K C 2.174 178.582 176.600 -0.321 0.000 1.072 136 K CA 1.089 57.336 56.287 -0.067 0.000 0.953 136 K CB 0.418 32.852 32.500 -0.111 0.000 1.043 136 K HN 0.431 nan 8.250 nan 0.000 0.477 137 T N -3.303 110.971 114.554 -0.467 0.000 3.043 137 T HA 0.242 4.592 4.350 0.000 0.000 0.272 137 T C 1.202 175.489 174.700 -0.689 0.000 0.990 137 T CA 0.348 62.051 62.100 -0.661 0.000 0.897 137 T CB 1.048 69.697 68.868 -0.364 0.000 1.111 137 T HN 0.325 nan 8.240 nan 0.000 0.529 138 G N 2.684 111.090 108.800 -0.658 0.000 2.155 138 G HA2 -0.351 3.609 3.960 0.000 0.000 0.257 138 G HA3 -0.351 3.609 3.960 0.000 0.000 0.257 138 G C 0.450 175.309 174.900 -0.069 0.000 0.983 138 G CA 0.153 45.109 45.100 -0.241 0.000 0.676 138 G HN 0.652 nan 8.290 nan 0.000 0.528 139 N N -2.162 116.481 118.700 -0.096 0.000 2.714 139 N HA -0.283 4.457 4.740 0.000 0.000 0.250 139 N C 1.501 177.015 175.510 0.006 0.000 1.117 139 N CA 1.475 54.507 53.050 -0.030 0.000 0.719 139 N CB -1.358 37.126 38.487 -0.005 0.000 1.081 139 N HN 1.539 nan 8.380 nan 0.000 0.557 140 A N 0.026 122.843 122.820 -0.005 0.000 2.172 140 A HA 0.357 4.677 4.320 0.000 0.000 0.216 140 A C 1.619 179.295 177.584 0.153 0.000 1.154 140 A CA 2.004 54.073 52.037 0.054 0.000 0.701 140 A CB -0.290 18.698 19.000 -0.021 0.000 0.789 140 A HN 1.226 nan 8.150 nan 0.000 0.465 141 G N -1.006 107.881 108.800 0.146 0.000 2.553 141 G HA2 -0.172 3.788 3.960 0.000 0.000 0.242 141 G HA3 -0.172 3.788 3.960 0.000 0.000 0.242 141 G C 0.186 175.274 174.900 0.313 0.000 1.277 141 G CA -0.183 45.029 45.100 0.186 0.000 0.910 141 G HN 0.962 nan 8.290 nan 0.000 0.576 142 S N 0.657 116.480 115.700 0.205 0.000 2.566 142 S HA 0.361 4.831 4.470 0.000 0.000 0.280 142 S C 0.855 175.495 174.600 0.067 0.000 1.343 142 S CA 0.174 58.456 58.200 0.137 0.000 1.036 142 S CB 0.415 63.661 63.200 0.076 0.000 0.866 142 S HN 0.655 nan 8.310 nan 0.000 0.526 143 R N 2.092 122.539 120.500 -0.088 0.000 2.196 143 R HA 0.252 4.592 4.340 0.000 0.000 0.340 143 R C 0.516 176.722 176.300 -0.156 0.000 1.043 143 R CA -0.256 55.658 56.100 -0.310 0.000 0.883 143 R CB 0.146 30.262 30.300 -0.306 0.000 1.078 143 R HN 0.587 nan 8.270 nan 0.000 0.462 144 L N 1.321 122.466 121.223 -0.130 0.000 2.209 144 L HA 0.217 4.557 4.340 0.000 0.000 0.207 144 L C 0.816 177.644 176.870 -0.071 0.000 1.094 144 L CA 0.501 55.302 54.840 -0.065 0.000 0.790 144 L CB 0.045 42.082 42.059 -0.036 0.000 0.932 144 L HN 0.657 nan 8.230 nan 0.000 0.447 145 A N -0.946 121.820 122.820 -0.091 0.000 2.605 145 A HA 0.602 4.922 4.320 0.000 0.000 0.294 145 A C -1.123 176.411 177.584 -0.083 0.000 1.062 145 A CA -0.528 51.467 52.037 -0.070 0.000 0.682 145 A CB 1.228 20.201 19.000 -0.045 0.000 1.278 145 A HN 0.231 nan 8.150 nan 0.000 0.410 146 C N -0.926 118.334 119.300 -0.067 0.000 3.320 146 C HA 1.065 5.525 4.460 0.000 0.000 0.335 146 C C 0.079 175.045 174.990 -0.041 0.000 1.430 146 C CA -0.059 58.917 59.018 -0.070 0.000 1.271 146 C CB 1.206 28.881 27.740 -0.108 0.000 1.609 146 C HN 2.561 nan 8.230 nan 0.000 0.457 147 G N -0.156 108.624 108.800 -0.034 0.000 2.667 147 G HA2 0.599 4.559 3.960 0.000 0.000 0.294 147 G HA3 0.599 4.559 3.960 0.000 0.000 0.294 147 G C -1.614 173.273 174.900 -0.022 0.000 1.467 147 G CA -0.434 44.654 45.100 -0.020 0.000 0.852 147 G HN 1.329 nan 8.290 nan 0.000 0.521 148 V N 1.432 121.333 119.914 -0.023 0.000 2.614 148 V HA 0.277 4.397 4.120 0.000 0.000 0.291 148 V C 0.599 176.668 176.094 -0.042 0.000 1.049 148 V CA -0.208 62.071 62.300 -0.036 0.000 1.038 148 V CB 1.108 32.912 31.823 -0.031 0.000 0.980 148 V HN 0.529 nan 8.190 nan 0.000 0.481 149 I N 4.276 124.796 120.570 -0.083 0.000 2.396 149 I HA 0.488 4.658 4.170 0.000 0.000 0.289 149 I C 0.922 176.973 176.117 -0.110 0.000 1.056 149 I CA 0.503 61.732 61.300 -0.118 0.000 1.365 149 I CB 0.804 38.633 38.000 -0.286 0.000 1.407 149 I HN 0.738 nan 8.210 nan 0.000 0.509 150 G N 6.405 115.166 108.800 -0.066 0.000 2.453 150 G HA2 0.673 4.633 3.960 0.000 0.000 0.323 150 G HA3 0.673 4.633 3.960 0.000 0.000 0.323 150 G C -0.460 174.417 174.900 -0.039 0.000 1.198 150 G CA -0.837 44.233 45.100 -0.049 0.000 0.959 150 G HN 0.490 nan 8.290 nan 0.000 0.482 151 I N 1.130 121.680 120.570 -0.033 0.000 2.683 151 I HA 0.298 4.468 4.170 0.000 0.000 0.286 151 I C 0.933 177.051 176.117 0.002 0.000 1.175 151 I CA 0.313 61.604 61.300 -0.016 0.000 1.429 151 I CB 0.846 38.838 38.000 -0.013 0.000 1.371 151 I HN 0.501 nan 8.210 nan 0.000 0.569 152 A N 5.950 128.780 122.820 0.017 0.000 2.386 152 A HA 0.517 4.837 4.320 0.000 0.000 0.308 152 A C -0.368 177.235 177.584 0.032 0.000 1.128 152 A CA -0.623 51.429 52.037 0.025 0.000 0.789 152 A CB 1.411 20.430 19.000 0.032 0.000 1.325 152 A HN 0.726 nan 8.150 nan 0.000 0.437 153 Q N 0.000 119.819 119.800 0.031 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.034 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481