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 1wpv_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLHKERRIGR LSVLLLLNEA EESTQVEELE RDGWKVCLGK VGSMDAHKVI DATA SEQUENCE AAIETASKKS GVIQSEGYRE SHALYHATME ALHGVTRGEM LLGSLLRTVG DATA SEQUENCE LRFAVLRGNP YESEAEGDWI AVSLYGTIGA PIKGLEHETF GVGINHI 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.819 174.700 0.198 0.000 1.109 2 T CA 0.000 62.196 62.100 0.160 0.000 1.349 2 T CB 0.000 68.905 68.868 0.062 0.000 0.612 3 L N 3.687 124.936 121.223 0.044 0.000 2.455 3 L HA 0.223 4.564 4.340 0.001 0.000 0.272 3 L C 0.953 177.794 176.870 -0.049 0.000 1.174 3 L CA -0.461 54.268 54.840 -0.185 0.000 0.869 3 L CB 0.234 42.144 42.059 -0.248 0.000 1.130 3 L HN 0.634 nan 8.230 nan 0.000 0.474 4 H N 3.967 122.968 119.070 -0.115 0.000 2.878 4 H HA 0.053 4.610 4.556 0.001 0.000 0.290 4 H C 0.902 176.208 175.328 -0.035 0.000 1.065 4 H CA 0.501 56.524 56.048 -0.041 0.000 1.477 4 H CB 1.244 30.997 29.762 -0.017 0.000 1.484 4 H HN 0.728 nan 8.280 nan 0.000 0.504 5 K N 4.614 125.072 120.400 0.097 0.000 2.127 5 K HA -0.163 4.158 4.320 0.001 0.000 0.208 5 K C 1.356 178.067 176.600 0.186 0.000 1.047 5 K CA 1.972 58.318 56.287 0.098 0.000 0.927 5 K CB -0.165 32.344 32.500 0.015 0.000 0.716 5 K HN 0.701 nan 8.250 nan 0.000 0.450 6 E N -0.571 119.869 120.200 0.400 0.000 2.479 6 E HA 0.069 4.420 4.350 0.001 0.000 0.193 6 E C 0.430 177.105 176.600 0.126 0.000 1.049 6 E CA 0.100 56.621 56.400 0.202 0.000 0.870 6 E CB 0.626 30.435 29.700 0.181 0.000 0.944 6 E HN 0.623 nan 8.360 nan 0.000 0.492 7 R N 0.690 121.281 120.500 0.152 0.000 2.668 7 R HA 0.273 4.614 4.340 0.001 0.000 0.435 7 R C -0.031 176.399 176.300 0.217 0.000 1.059 7 R CA -0.275 55.989 56.100 0.274 0.000 1.073 7 R CB 0.677 31.040 30.300 0.105 0.000 1.401 7 R HN -0.175 nan 8.270 nan 0.000 0.590 8 R N 1.525 122.056 120.500 0.052 0.000 2.441 8 R HA 0.114 4.455 4.340 0.001 0.000 0.300 8 R C 1.467 177.675 176.300 -0.154 0.000 1.284 8 R CA -0.065 55.997 56.100 -0.063 0.000 1.069 8 R CB 0.130 30.390 30.300 -0.066 0.000 1.087 8 R HN 0.280 nan 8.270 nan 0.000 0.519 9 I N 2.032 122.484 120.570 -0.196 0.000 2.194 9 I HA -0.275 3.895 4.170 0.001 0.000 0.246 9 I C 1.907 177.867 176.117 -0.261 0.000 1.093 9 I CA 1.935 62.999 61.300 -0.394 0.000 1.355 9 I CB -0.037 37.847 38.000 -0.193 0.000 1.046 9 I HN 0.732 nan 8.210 nan 0.000 0.413 10 G N 0.293 109.008 108.800 -0.143 0.000 2.433 10 G HA2 -0.309 3.652 3.960 0.001 0.000 0.216 10 G HA3 -0.309 3.652 3.960 0.001 0.000 0.216 10 G C 1.730 176.573 174.900 -0.096 0.000 1.186 10 G CA 0.876 45.924 45.100 -0.086 0.000 0.779 10 G HN 0.396 nan 8.290 nan 0.000 0.543 11 R N 0.004 120.442 120.500 -0.103 0.000 2.091 11 R HA 0.014 4.355 4.340 0.001 0.000 0.238 11 R C 2.572 178.801 176.300 -0.117 0.000 1.136 11 R CA 1.273 57.318 56.100 -0.092 0.000 0.959 11 R CB -0.404 29.847 30.300 -0.081 0.000 0.856 11 R HN 0.396 nan 8.270 nan 0.000 0.437 12 L N 0.599 121.712 121.223 -0.184 0.000 2.083 12 L HA -0.156 4.184 4.340 0.001 0.000 0.209 12 L C 2.704 179.447 176.870 -0.211 0.000 1.083 12 L CA 1.589 56.289 54.840 -0.234 0.000 0.752 12 L CB -0.453 41.353 42.059 -0.422 0.000 0.899 12 L HN 0.404 nan 8.230 nan 0.000 0.433 13 S N -0.907 114.673 115.700 -0.201 0.000 2.383 13 S HA -0.111 4.360 4.470 0.001 0.000 0.227 13 S C 1.887 176.453 174.600 -0.057 0.000 1.026 13 S CA 1.018 59.141 58.200 -0.127 0.000 0.981 13 S CB -0.668 62.477 63.200 -0.092 0.000 0.818 13 S HN 0.158 nan 8.310 nan 0.000 0.472 14 V N 1.731 121.622 119.914 -0.038 0.000 2.270 14 V HA -0.066 4.055 4.120 0.001 0.000 0.245 14 V C 2.583 178.661 176.094 -0.026 0.000 1.043 14 V CA 1.375 63.680 62.300 0.008 0.000 1.014 14 V CB -0.948 30.892 31.823 0.028 0.000 0.645 14 V HN 0.346 nan 8.190 nan 0.000 0.447 15 L N -0.422 120.769 121.223 -0.053 0.000 2.081 15 L HA -0.185 4.156 4.340 0.001 0.000 0.212 15 L C 2.278 179.111 176.870 -0.061 0.000 1.080 15 L CA 1.807 56.611 54.840 -0.060 0.000 0.754 15 L CB -1.168 40.851 42.059 -0.066 0.000 0.893 15 L HN 0.361 nan 8.230 nan 0.000 0.433 16 L N -1.632 119.550 121.223 -0.068 0.000 2.083 16 L HA -0.171 4.170 4.340 0.001 0.000 0.209 16 L C 2.206 179.046 176.870 -0.050 0.000 1.083 16 L CA 1.551 56.353 54.840 -0.062 0.000 0.752 16 L CB -0.527 41.487 42.059 -0.074 0.000 0.899 16 L HN 0.180 nan 8.230 nan 0.000 0.433 17 L N -0.788 120.410 121.223 -0.042 0.000 2.131 17 L HA -0.015 4.326 4.340 0.001 0.000 0.206 17 L C 1.895 178.727 176.870 -0.062 0.000 1.087 17 L CA 1.472 56.295 54.840 -0.029 0.000 0.767 17 L CB -0.482 41.585 42.059 0.014 0.000 0.917 17 L HN 0.235 nan 8.230 nan 0.000 0.441 18 L N 0.014 121.174 121.223 -0.105 0.000 2.660 18 L HA 0.101 4.442 4.340 0.001 0.000 0.238 18 L C 0.700 177.514 176.870 -0.093 0.000 1.161 18 L CA 0.058 54.799 54.840 -0.165 0.000 0.937 18 L CB -1.645 40.313 42.059 -0.169 0.000 1.122 18 L HN 0.383 nan 8.230 nan 0.000 0.435 19 N N -0.162 118.501 118.700 -0.061 0.000 2.473 19 N HA 0.587 5.328 4.740 0.001 0.000 0.291 19 N C 0.304 175.796 175.510 -0.030 0.000 1.083 19 N CA 0.261 53.286 53.050 -0.042 0.000 0.951 19 N CB 0.788 39.252 38.487 -0.039 0.000 1.164 19 N HN 0.278 nan 8.380 nan 0.000 0.480 20 E N -0.697 119.489 120.200 -0.023 0.000 4.017 20 E HA 0.617 4.968 4.350 0.001 0.000 0.205 20 E C -0.289 176.303 176.600 -0.013 0.000 1.054 20 E CA 0.037 56.428 56.400 -0.015 0.000 1.398 20 E CB 0.174 29.870 29.700 -0.006 0.000 1.164 20 E HN 1.365 nan 8.360 nan 0.000 0.445 21 A N 0.302 123.113 122.820 -0.015 0.000 2.267 21 A HA 0.683 5.004 4.320 0.001 0.000 0.315 21 A C 1.340 178.916 177.584 -0.013 0.000 1.297 21 A CA 0.455 52.484 52.037 -0.013 0.000 0.865 21 A CB 0.133 19.126 19.000 -0.012 0.000 1.165 21 A HN 0.748 nan 8.150 nan 0.000 0.513 22 E N 1.917 122.110 120.200 -0.011 0.000 2.147 22 E HA -0.042 4.308 4.350 0.001 0.000 0.199 22 E C 0.834 177.428 176.600 -0.010 0.000 1.005 22 E CA 2.135 58.528 56.400 -0.011 0.000 0.810 22 E CB -0.619 29.076 29.700 -0.009 0.000 0.736 22 E HN 1.416 nan 8.360 nan 0.000 0.460 23 E N -0.958 119.237 120.200 -0.008 0.000 3.167 23 E HA 0.689 5.039 4.350 0.001 0.000 0.212 23 E C 1.026 177.622 176.600 -0.006 0.000 1.143 23 E CA 0.629 57.025 56.400 -0.006 0.000 1.002 23 E CB -0.278 29.420 29.700 -0.004 0.000 1.315 23 E HN 0.639 nan 8.360 nan 0.000 0.422 24 S N -0.230 115.466 115.700 -0.008 0.000 2.404 24 S HA 0.198 4.669 4.470 0.001 0.000 0.223 24 S C 1.791 176.388 174.600 -0.004 0.000 1.040 24 S CA 1.425 59.620 58.200 -0.008 0.000 0.957 24 S CB -0.084 63.108 63.200 -0.013 0.000 0.826 24 S HN 0.932 nan 8.310 nan 0.000 0.491 25 T N 0.767 115.320 114.554 -0.003 0.000 5.334 25 T HA -0.227 4.124 4.350 0.001 0.000 0.288 25 T C 1.020 175.723 174.700 0.006 0.000 1.733 25 T CA 1.207 63.309 62.100 0.003 0.000 2.925 25 T CB -2.009 66.863 68.868 0.005 0.000 1.649 25 T HN 0.724 nan 8.240 nan 0.000 1.007 26 Q N 0.014 119.814 119.800 -0.001 0.000 2.079 26 Q HA -0.038 4.303 4.340 0.001 0.000 0.200 26 Q C 2.488 178.492 176.000 0.007 0.000 0.974 26 Q CA 1.782 57.583 55.803 -0.002 0.000 0.840 26 Q CB -0.150 28.577 28.738 -0.017 0.000 0.898 26 Q HN 0.575 nan 8.270 nan 0.000 0.430 27 V N 1.373 121.290 119.914 0.005 0.000 2.255 27 V HA -0.307 3.814 4.120 0.001 0.000 0.247 27 V C 2.619 178.736 176.094 0.038 0.000 1.051 27 V CA 2.494 64.804 62.300 0.017 0.000 1.018 27 V CB -1.268 30.561 31.823 0.010 0.000 0.641 27 V HN 0.592 nan 8.190 nan 0.000 0.445 28 E N -0.006 120.212 120.200 0.031 0.000 2.110 28 E HA -0.276 4.074 4.350 0.001 0.000 0.193 28 E C 2.157 178.787 176.600 0.049 0.000 0.988 28 E CA 2.069 58.492 56.400 0.037 0.000 0.804 28 E CB -1.020 28.695 29.700 0.025 0.000 0.745 28 E HN 0.824 nan 8.360 nan 0.000 0.458 29 E N 0.413 120.640 120.200 0.045 0.000 2.110 29 E HA 0.037 4.388 4.350 0.001 0.000 0.193 29 E C 2.185 178.844 176.600 0.098 0.000 0.988 29 E CA 1.171 57.604 56.400 0.055 0.000 0.804 29 E CB -0.620 29.104 29.700 0.040 0.000 0.745 29 E HN 0.584 nan 8.360 nan 0.000 0.458 30 L N -0.068 121.223 121.223 0.113 0.000 2.109 30 L HA -0.097 4.244 4.340 0.001 0.000 0.207 30 L C 2.754 179.793 176.870 0.281 0.000 1.086 30 L CA 1.549 56.523 54.840 0.223 0.000 0.760 30 L CB -0.210 41.914 42.059 0.110 0.000 0.910 30 L HN 0.385 nan 8.230 nan 0.000 0.437 31 E N -0.019 120.280 120.200 0.165 0.000 2.150 31 E HA -0.190 4.161 4.350 0.001 0.000 0.193 31 E C 2.186 178.835 176.600 0.081 0.000 0.985 31 E CA 0.780 57.258 56.400 0.130 0.000 0.814 31 E CB -0.007 29.745 29.700 0.086 0.000 0.752 31 E HN 0.413 nan 8.360 nan 0.000 0.466 32 R N 0.653 121.195 120.500 0.070 0.000 2.235 32 R HA -0.040 4.301 4.340 0.001 0.000 0.213 32 R C 0.836 177.146 176.300 0.018 0.000 1.059 32 R CA 0.621 56.742 56.100 0.036 0.000 0.997 32 R CB 0.209 30.529 30.300 0.033 0.000 0.884 32 R HN 0.078 nan 8.270 nan 0.000 0.462 33 D N -0.663 119.764 120.400 0.045 0.000 2.342 33 D HA 0.103 4.743 4.640 0.001 0.000 0.221 33 D C 0.956 177.127 176.300 -0.216 0.000 1.101 33 D CA 0.558 54.545 54.000 -0.022 0.000 0.837 33 D CB 1.035 41.900 40.800 0.108 0.000 0.938 33 D HN 0.400 nan 8.370 nan 0.000 0.508 34 G N 0.586 109.292 108.800 -0.157 0.000 2.175 34 G HA2 -0.239 3.721 3.960 0.001 0.000 0.244 34 G HA3 -0.239 3.721 3.960 0.001 0.000 0.244 34 G C -0.112 174.632 174.900 -0.259 0.000 0.982 34 G CA -0.391 44.562 45.100 -0.246 0.000 0.641 34 G HN 0.196 nan 8.290 nan 0.000 0.527 35 W N 1.308 122.613 121.300 0.010 0.000 2.313 35 W HA 0.697 5.358 4.660 0.001 0.000 0.328 35 W C 0.497 177.032 176.519 0.026 0.000 1.197 35 W CA -0.852 56.505 57.345 0.021 0.000 1.235 35 W CB 0.810 30.279 29.460 0.015 0.000 1.158 35 W HN -0.225 nan 8.180 nan 0.000 0.578 36 K N 2.513 123.095 120.400 0.304 0.000 2.211 36 K HA 0.504 4.825 4.320 0.001 0.000 0.275 36 K C -0.764 175.948 176.600 0.186 0.000 1.024 36 K CA -0.721 55.678 56.287 0.187 0.000 0.887 36 K CB 1.384 33.972 32.500 0.147 0.000 1.084 36 K HN 0.265 nan 8.250 nan 0.000 0.463 37 V N 1.861 121.855 119.914 0.135 0.000 2.769 37 V HA 0.447 4.568 4.120 0.001 0.000 0.312 37 V C -0.477 175.666 176.094 0.081 0.000 1.061 37 V CA -0.968 61.391 62.300 0.098 0.000 0.931 37 V CB 2.141 34.008 31.823 0.073 0.000 1.010 37 V HN 0.928 nan 8.190 nan 0.000 0.433 38 C N 5.907 125.256 119.300 0.082 0.000 2.608 38 C HA 0.805 5.266 4.460 0.001 0.000 0.325 38 C C -1.232 173.801 174.990 0.072 0.000 1.147 38 C CA -0.378 58.698 59.018 0.097 0.000 1.359 38 C CB 0.214 28.045 27.740 0.152 0.000 1.912 38 C HN 0.910 nan 8.230 nan 0.000 0.466 39 L N 5.327 126.542 121.223 -0.013 0.000 2.388 39 L HA 0.925 5.266 4.340 0.001 0.000 0.264 39 L C 0.457 177.075 176.870 -0.419 0.000 0.998 39 L CA -0.091 54.633 54.840 -0.193 0.000 0.817 39 L CB 2.294 44.263 42.059 -0.150 0.000 1.338 39 L HN 0.986 nan 8.230 nan 0.000 0.414 40 G N 0.340 108.499 108.800 -1.068 0.000 2.550 40 G HA2 0.715 4.676 3.960 0.001 0.000 0.293 40 G HA3 0.715 4.676 3.960 0.001 0.000 0.293 40 G C -1.939 172.214 174.900 -1.245 0.000 1.402 40 G CA -0.086 44.275 45.100 -1.231 0.000 0.784 40 G HN 0.624 nan 8.290 nan 0.000 0.482 41 K N -1.598 118.500 120.400 -0.503 0.000 2.477 41 K HA 0.993 5.314 4.320 0.001 0.000 0.255 41 K C -1.348 175.307 176.600 0.091 0.000 0.952 41 K CA -0.403 55.782 56.287 -0.171 0.000 0.826 41 K CB 2.107 34.527 32.500 -0.133 0.000 1.331 41 K HN 2.115 nan 8.250 nan 0.000 0.437 42 V N 0.225 120.208 119.914 0.116 0.000 2.924 42 V HA 0.856 4.977 4.120 0.001 0.000 0.300 42 V C -0.655 175.450 176.094 0.018 0.000 1.227 42 V CA 0.241 62.598 62.300 0.095 0.000 0.954 42 V CB 1.885 33.795 31.823 0.145 0.000 1.055 42 V HN 1.586 nan 8.190 nan 0.000 0.429 43 G N 3.468 112.260 108.800 -0.013 0.000 2.609 43 G HA2 0.794 4.755 3.960 0.001 0.000 0.308 43 G HA3 0.794 4.755 3.960 0.001 0.000 0.308 43 G C -0.676 174.193 174.900 -0.052 0.000 1.369 43 G CA 0.115 45.190 45.100 -0.041 0.000 0.958 43 G HN 1.707 nan 8.290 nan 0.000 0.499 44 S N 1.265 116.924 115.700 -0.068 0.000 2.627 44 S HA 0.421 4.892 4.470 0.001 0.000 0.268 44 S C 0.100 174.648 174.600 -0.086 0.000 1.130 44 S CA -0.708 57.442 58.200 -0.083 0.000 0.819 44 S CB 1.071 64.203 63.200 -0.114 0.000 1.100 44 S HN 0.398 nan 8.310 nan 0.000 0.465 45 M N 1.044 120.594 119.600 -0.084 0.000 2.356 45 M HA 0.333 4.813 4.480 0.001 0.000 0.262 45 M C -0.931 175.322 176.300 -0.080 0.000 1.097 45 M CA 0.064 55.322 55.300 -0.070 0.000 0.991 45 M CB 0.125 32.696 32.600 -0.047 0.000 1.450 45 M HN 0.492 nan 8.290 nan 0.000 0.495 46 D N 0.414 120.729 120.400 -0.141 0.000 2.481 46 D HA 0.343 4.984 4.640 0.001 0.000 0.246 46 D C 0.528 176.678 176.300 -0.251 0.000 1.109 46 D CA -0.071 53.802 54.000 -0.211 0.000 0.845 46 D CB 1.925 42.453 40.800 -0.455 0.000 1.160 46 D HN 0.051 nan 8.370 nan 0.000 0.534 47 A N 2.776 125.524 122.820 -0.119 0.000 1.978 47 A HA -0.235 4.085 4.320 0.001 0.000 0.220 47 A C 1.762 179.289 177.584 -0.095 0.000 1.170 47 A CA 1.279 53.258 52.037 -0.097 0.000 0.636 47 A CB -0.854 18.115 19.000 -0.052 0.000 0.810 47 A HN 0.763 nan 8.150 nan 0.000 0.448 48 H N -0.667 118.382 119.070 -0.035 0.000 2.456 48 H HA 0.000 4.557 4.556 0.001 0.000 0.296 48 H C 1.493 176.805 175.328 -0.027 0.000 1.079 48 H CA 1.488 57.524 56.048 -0.021 0.000 1.322 48 H CB -0.274 29.486 29.762 -0.003 0.000 1.388 48 H HN 0.496 nan 8.280 nan 0.000 0.538 49 K N 0.656 120.786 120.400 -0.451 0.000 2.167 49 K HA 0.024 4.345 4.320 0.001 0.000 0.203 49 K C 2.383 178.896 176.600 -0.145 0.000 1.052 49 K CA 0.866 57.001 56.287 -0.254 0.000 0.956 49 K CB 0.371 32.688 32.500 -0.305 0.000 0.735 49 K HN 0.073 nan 8.250 nan 0.000 0.451 50 V N 1.785 121.605 119.914 -0.157 0.000 2.307 50 V HA -0.220 3.901 4.120 0.001 0.000 0.245 50 V C 2.140 178.124 176.094 -0.183 0.000 1.045 50 V CA 1.534 63.747 62.300 -0.145 0.000 1.024 50 V CB -0.337 31.406 31.823 -0.133 0.000 0.651 50 V HN 0.243 nan 8.190 nan 0.000 0.449 51 I N 0.608 121.093 120.570 -0.141 0.000 2.226 51 I HA -0.249 3.922 4.170 0.001 0.000 0.245 51 I C 2.664 178.720 176.117 -0.102 0.000 1.100 51 I CA 1.579 62.798 61.300 -0.135 0.000 1.374 51 I CB -0.595 37.366 38.000 -0.066 0.000 1.057 51 I HN 0.288 nan 8.210 nan 0.000 0.413 52 A N 0.717 123.508 122.820 -0.048 0.000 1.898 52 A HA -0.131 4.190 4.320 0.001 0.000 0.216 52 A C 2.561 180.110 177.584 -0.060 0.000 1.181 52 A CA 1.751 53.777 52.037 -0.019 0.000 0.620 52 A CB -0.836 18.180 19.000 0.027 0.000 0.819 52 A HN 0.423 nan 8.150 nan 0.000 0.442 53 A N 0.069 122.832 122.820 -0.095 0.000 1.883 53 A HA -0.123 4.198 4.320 0.001 0.000 0.217 53 A C 2.124 179.574 177.584 -0.223 0.000 1.186 53 A CA 1.630 53.617 52.037 -0.083 0.000 0.624 53 A CB -0.645 18.338 19.000 -0.027 0.000 0.822 53 A HN 0.506 nan 8.150 nan 0.000 0.444 54 I N -0.599 119.666 120.570 -0.509 0.000 2.179 54 I HA -0.265 3.906 4.170 0.001 0.000 0.242 54 I C 2.600 178.568 176.117 -0.248 0.000 1.088 54 I CA 1.834 62.721 61.300 -0.689 0.000 1.357 54 I CB -0.346 37.243 38.000 -0.685 0.000 1.051 54 I HN 0.592 nan 8.210 nan 0.000 0.409 55 E N 0.735 120.849 120.200 -0.144 0.000 2.051 55 E HA -0.216 4.135 4.350 0.001 0.000 0.192 55 E C 2.054 178.651 176.600 -0.006 0.000 0.991 55 E CA 1.985 58.360 56.400 -0.043 0.000 0.799 55 E CB 0.005 29.704 29.700 -0.001 0.000 0.748 55 E HN 0.377 nan 8.360 nan 0.000 0.449 56 T N 0.695 115.247 114.554 -0.003 0.000 2.708 56 T HA -0.126 4.225 4.350 0.001 0.000 0.266 56 T C 1.887 176.620 174.700 0.056 0.000 1.037 56 T CA 1.476 63.594 62.100 0.030 0.000 1.146 56 T CB -0.364 68.525 68.868 0.034 0.000 0.865 56 T HN 0.378 nan 8.240 nan 0.000 0.435 57 A N 1.251 124.122 122.820 0.086 0.000 1.902 57 A HA -0.084 4.237 4.320 0.001 0.000 0.217 57 A C 2.615 180.273 177.584 0.125 0.000 1.181 57 A CA 1.929 54.060 52.037 0.156 0.000 0.623 57 A CB -0.846 18.369 19.000 0.357 0.000 0.818 57 A HN 0.437 nan 8.150 nan 0.000 0.443 58 S N -0.313 115.442 115.700 0.092 0.000 2.382 58 S HA -0.133 4.338 4.470 0.001 0.000 0.228 58 S C 1.942 176.581 174.600 0.065 0.000 1.027 58 S CA 1.636 59.883 58.200 0.078 0.000 0.991 58 S CB -0.188 63.040 63.200 0.047 0.000 0.823 58 S HN 0.632 nan 8.310 nan 0.000 0.469 59 K N 0.630 121.062 120.400 0.053 0.000 2.116 59 K HA 0.052 4.373 4.320 0.001 0.000 0.203 59 K C 2.029 178.658 176.600 0.049 0.000 1.052 59 K CA 0.781 57.097 56.287 0.048 0.000 0.952 59 K CB -0.046 32.480 32.500 0.043 0.000 0.729 59 K HN -0.018 nan 8.250 nan 0.000 0.446 60 K N 0.691 121.123 120.400 0.053 0.000 2.148 60 K HA -0.058 4.263 4.320 0.001 0.000 0.204 60 K C 2.006 178.636 176.600 0.050 0.000 1.050 60 K CA 1.503 57.819 56.287 0.049 0.000 0.942 60 K CB -0.258 32.273 32.500 0.052 0.000 0.724 60 K HN 0.166 nan 8.250 nan 0.000 0.446 61 S N -1.518 114.218 115.700 0.060 0.000 2.562 61 S HA 0.143 4.614 4.470 0.001 0.000 0.221 61 S C 1.420 176.054 174.600 0.057 0.000 0.975 61 S CA 0.474 58.710 58.200 0.059 0.000 0.918 61 S CB 0.059 63.303 63.200 0.072 0.000 0.772 61 S HN 0.356 nan 8.310 nan 0.000 0.531 62 G N 0.452 109.285 108.800 0.056 0.000 2.157 62 G HA2 -0.280 3.681 3.960 0.001 0.000 0.248 62 G HA3 -0.280 3.681 3.960 0.001 0.000 0.248 62 G C 0.669 175.606 174.900 0.062 0.000 0.979 62 G CA 0.206 45.337 45.100 0.053 0.000 0.650 62 G HN 0.551 nan 8.290 nan 0.000 0.529 63 V N 0.503 120.459 119.914 0.071 0.000 2.427 63 V HA 0.133 4.254 4.120 0.001 0.000 0.248 63 V C 1.513 177.651 176.094 0.073 0.000 1.051 63 V CA 2.288 64.638 62.300 0.083 0.000 1.048 63 V CB -0.433 31.445 31.823 0.092 0.000 0.666 63 V HN 0.887 nan 8.190 nan 0.000 0.456 64 I N -3.500 117.105 120.570 0.059 0.000 2.865 64 I HA 0.501 4.672 4.170 0.001 0.000 0.302 64 I C -0.467 175.677 176.117 0.044 0.000 1.140 64 I CA -0.990 60.339 61.300 0.048 0.000 1.021 64 I CB 1.810 39.834 38.000 0.041 0.000 1.233 64 I HN -0.127 nan 8.210 nan 0.000 0.427 65 Q N 2.365 122.188 119.800 0.039 0.000 2.361 65 Q HA 0.150 4.491 4.340 0.001 0.000 0.276 65 Q C 0.652 176.677 176.000 0.042 0.000 1.022 65 Q CA 0.014 55.840 55.803 0.038 0.000 0.898 65 Q CB 1.155 29.914 28.738 0.034 0.000 1.246 65 Q HN 0.810 nan 8.270 nan 0.000 0.410 66 S N 1.491 117.215 115.700 0.040 0.000 2.425 66 S HA -0.090 4.381 4.470 0.001 0.000 0.225 66 S C 0.228 174.855 174.600 0.045 0.000 1.024 66 S CA 0.742 58.967 58.200 0.042 0.000 0.951 66 S CB 0.062 63.284 63.200 0.035 0.000 0.796 66 S HN 0.665 nan 8.310 nan 0.000 0.498 67 E N 0.814 121.038 120.200 0.041 0.000 2.318 67 E HA 0.586 4.937 4.350 0.001 0.000 0.265 67 E C 0.468 177.101 176.600 0.055 0.000 1.069 67 E CA -0.239 56.186 56.400 0.042 0.000 0.893 67 E CB 0.110 29.829 29.700 0.032 0.000 1.076 67 E HN 0.203 nan 8.360 nan 0.000 0.414 68 G N 0.321 109.159 108.800 0.064 0.000 2.781 68 G HA2 -0.287 3.674 3.960 0.001 0.000 0.683 68 G HA3 -0.287 3.674 3.960 0.001 0.000 0.683 68 G C -0.467 174.530 174.900 0.162 0.000 1.390 68 G CA -0.013 45.140 45.100 0.090 0.000 0.850 68 G HN 0.680 nan 8.290 nan 0.000 0.557 69 Y N 0.967 121.272 120.300 0.008 0.000 2.500 69 Y HA 0.180 4.731 4.550 0.001 0.000 0.284 69 Y C 2.838 178.767 175.900 0.048 0.000 1.118 69 Y CA 1.651 59.764 58.100 0.021 0.000 1.241 69 Y CB -0.416 38.044 38.460 -0.000 0.000 1.171 69 Y HN 0.832 nan 8.280 nan 0.000 0.540 70 R N 0.986 121.476 120.500 -0.017 0.000 2.196 70 R HA -0.275 4.066 4.340 0.001 0.000 0.244 70 R C 1.856 178.099 176.300 -0.096 0.000 1.121 70 R CA 2.924 58.959 56.100 -0.108 0.000 0.930 70 R CB -0.503 29.772 30.300 -0.041 0.000 0.890 70 R HN 0.475 nan 8.270 nan 0.000 0.435 71 E N -0.309 119.869 120.200 -0.036 0.000 2.152 71 E HA -0.096 4.255 4.350 0.001 0.000 0.192 71 E C 2.167 178.756 176.600 -0.018 0.000 0.983 71 E CA 1.286 57.671 56.400 -0.025 0.000 0.818 71 E CB 0.028 29.731 29.700 0.005 0.000 0.758 71 E HN 0.395 nan 8.360 nan 0.000 0.467 72 S N 0.133 115.837 115.700 0.006 0.000 2.382 72 S HA -0.174 4.297 4.470 0.001 0.000 0.228 72 S C 1.803 176.396 174.600 -0.012 0.000 1.027 72 S CA 0.807 59.034 58.200 0.045 0.000 0.991 72 S CB -0.312 62.980 63.200 0.154 0.000 0.823 72 S HN 0.395 nan 8.310 nan 0.000 0.469 73 H N 1.342 120.222 119.070 -0.316 0.000 2.326 73 H HA -0.010 4.547 4.556 0.001 0.000 0.301 73 H C 2.302 177.591 175.328 -0.065 0.000 1.081 73 H CA 1.492 57.327 56.048 -0.355 0.000 1.334 73 H CB -0.285 29.015 29.762 -0.768 0.000 1.385 73 H HN 0.394 nan 8.280 nan 0.000 0.504 74 A N 1.240 124.012 122.820 -0.079 0.000 1.908 74 A HA -0.165 4.156 4.320 0.001 0.000 0.218 74 A C 2.515 180.055 177.584 -0.073 0.000 1.181 74 A CA 1.553 53.518 52.037 -0.119 0.000 0.627 74 A CB -0.860 18.045 19.000 -0.159 0.000 0.818 74 A HN 0.432 nan 8.150 nan 0.000 0.445 75 L N -1.830 119.368 121.223 -0.042 0.000 2.056 75 L HA -0.105 4.236 4.340 0.001 0.000 0.207 75 L C 2.280 179.121 176.870 -0.048 0.000 1.078 75 L CA 2.250 57.074 54.840 -0.027 0.000 0.749 75 L CB -0.850 41.206 42.059 -0.005 0.000 0.901 75 L HN 0.510 nan 8.230 nan 0.000 0.433 76 Y N -0.549 119.645 120.300 -0.176 0.000 2.145 76 Y HA -0.295 4.256 4.550 0.001 0.000 0.286 76 Y C 2.724 178.436 175.900 -0.313 0.000 1.145 76 Y CA 2.254 60.204 58.100 -0.250 0.000 1.148 76 Y CB -0.320 37.951 38.460 -0.315 0.000 0.981 76 Y HN 0.341 nan 8.280 nan 0.000 0.507 77 H N -0.735 118.266 119.070 -0.116 0.000 2.423 77 H HA -0.036 4.521 4.556 0.001 0.000 0.297 77 H C 2.286 177.541 175.328 -0.121 0.000 1.075 77 H CA 1.117 57.081 56.048 -0.140 0.000 1.342 77 H CB -0.440 29.234 29.762 -0.146 0.000 1.395 77 H HN 0.519 nan 8.280 nan 0.000 0.530 78 A N 0.404 123.219 122.820 -0.009 0.000 1.898 78 A HA -0.134 4.187 4.320 0.001 0.000 0.216 78 A C 2.601 180.153 177.584 -0.053 0.000 1.181 78 A CA 1.868 53.907 52.037 0.003 0.000 0.620 78 A CB -0.763 18.246 19.000 0.015 0.000 0.819 78 A HN 0.335 nan 8.150 nan 0.000 0.442 79 T N 0.140 114.606 114.554 -0.148 0.000 2.746 79 T HA -0.135 4.216 4.350 0.001 0.000 0.267 79 T C 1.991 176.553 174.700 -0.229 0.000 1.039 79 T CA 1.603 63.582 62.100 -0.202 0.000 1.142 79 T CB -0.255 68.441 68.868 -0.287 0.000 0.866 79 T HN 0.282 nan 8.240 nan 0.000 0.444 80 M N 1.281 120.685 119.600 -0.327 0.000 2.086 80 M HA -0.050 4.431 4.480 0.001 0.000 0.261 80 M C 2.242 178.518 176.300 -0.040 0.000 1.067 80 M CA 1.499 56.638 55.300 -0.269 0.000 1.116 80 M CB -1.066 31.358 32.600 -0.292 0.000 1.348 80 M HN 0.379 nan 8.290 nan 0.000 0.407 81 E N 0.156 120.393 120.200 0.062 0.000 2.110 81 E HA -0.130 4.221 4.350 0.001 0.000 0.193 81 E C 2.063 178.745 176.600 0.136 0.000 0.988 81 E CA 1.288 57.797 56.400 0.181 0.000 0.804 81 E CB -0.121 29.655 29.700 0.127 0.000 0.745 81 E HN 0.501 nan 8.360 nan 0.000 0.458 82 A N 1.322 124.174 122.820 0.053 0.000 1.930 82 A HA -0.128 4.193 4.320 0.001 0.000 0.217 82 A C 2.188 179.794 177.584 0.036 0.000 1.175 82 A CA 0.882 52.949 52.037 0.050 0.000 0.627 82 A CB -0.569 18.443 19.000 0.020 0.000 0.815 82 A HN 0.135 nan 8.150 nan 0.000 0.443 83 L N -1.524 119.678 121.223 -0.034 0.000 2.265 83 L HA -0.196 4.145 4.340 0.001 0.000 0.215 83 L C 2.400 179.234 176.870 -0.061 0.000 1.117 83 L CA 1.256 56.049 54.840 -0.078 0.000 0.782 83 L CB -0.604 41.356 42.059 -0.166 0.000 0.914 83 L HN 0.511 nan 8.230 nan 0.000 0.441 84 H N -0.682 118.388 119.070 -0.000 0.000 2.353 84 H HA -0.126 4.431 4.556 0.001 0.000 0.300 84 H C 2.254 177.604 175.328 0.036 0.000 1.090 84 H CA 1.498 57.557 56.048 0.018 0.000 1.327 84 H CB -0.129 29.646 29.762 0.023 0.000 1.383 84 H HN 0.325 nan 8.280 nan 0.000 0.508 85 G N -0.524 108.380 108.800 0.173 0.000 2.422 85 G HA2 -0.181 3.780 3.960 0.001 0.000 0.218 85 G HA3 -0.181 3.780 3.960 0.001 0.000 0.218 85 G C 1.716 176.695 174.900 0.132 0.000 1.140 85 G CA 0.952 46.139 45.100 0.145 0.000 0.775 85 G HN 0.263 nan 8.290 nan 0.000 0.545 86 V N 1.356 121.326 119.914 0.095 0.000 2.407 86 V HA -0.098 4.023 4.120 0.001 0.000 0.245 86 V C 3.167 179.289 176.094 0.047 0.000 1.041 86 V CA 2.322 64.661 62.300 0.065 0.000 1.040 86 V CB -0.326 31.505 31.823 0.014 0.000 0.671 86 V HN 0.624 nan 8.190 nan 0.000 0.455 87 T N -2.913 111.655 114.554 0.024 0.000 3.057 87 T HA 0.054 4.405 4.350 0.001 0.000 0.254 87 T C 0.937 175.665 174.700 0.047 0.000 1.094 87 T CA -0.189 61.918 62.100 0.012 0.000 1.088 87 T CB -0.183 68.662 68.868 -0.039 0.000 0.934 87 T HN 0.372 nan 8.240 nan 0.000 0.497 88 R N 1.352 121.901 120.500 0.082 0.000 3.022 88 R HA -0.114 4.227 4.340 0.001 0.000 0.248 88 R C 1.193 177.545 176.300 0.087 0.000 0.874 88 R CA 0.403 56.562 56.100 0.098 0.000 0.626 88 R CB -1.800 28.553 30.300 0.089 0.000 1.255 88 R HN 0.837 nan 8.270 nan 0.000 0.496 89 G N -0.865 108.001 108.800 0.110 0.000 2.905 89 G HA2 -0.203 3.757 3.960 0.001 0.000 0.199 89 G HA3 -0.203 3.757 3.960 0.001 0.000 0.199 89 G C -0.584 174.356 174.900 0.068 0.000 1.370 89 G CA -0.155 44.998 45.100 0.089 0.000 0.966 89 G HN 0.278 nan 8.290 nan 0.000 0.522 90 E N 0.546 120.767 120.200 0.037 0.000 2.185 90 E HA 0.475 4.826 4.350 0.001 0.000 0.261 90 E C -0.387 176.202 176.600 -0.019 0.000 0.879 90 E CA -0.632 55.776 56.400 0.013 0.000 0.756 90 E CB 1.475 31.183 29.700 0.014 0.000 1.152 90 E HN 0.400 nan 8.360 nan 0.000 0.416 91 M N 4.837 124.406 119.600 -0.051 0.000 3.706 91 M HA 0.209 4.690 4.480 0.001 0.000 0.204 91 M C -1.197 175.072 176.300 -0.052 0.000 1.455 91 M CA 0.248 55.494 55.300 -0.091 0.000 1.659 91 M CB -0.411 32.094 32.600 -0.159 0.000 1.076 91 M HN 0.287 nan 8.290 nan 0.000 0.577 92 L N 0.640 121.843 121.223 -0.034 0.000 2.422 92 L HA 0.487 4.828 4.340 0.001 0.000 0.264 92 L C -0.236 176.619 176.870 -0.026 0.000 0.984 92 L CA -0.687 54.141 54.840 -0.021 0.000 0.819 92 L CB 2.300 44.354 42.059 -0.008 0.000 1.330 92 L HN 0.429 nan 8.230 nan 0.000 0.410 93 L N 0.762 121.969 121.223 -0.027 0.000 3.405 93 L HA 0.355 4.696 4.340 0.001 0.000 0.176 93 L C 2.156 179.009 176.870 -0.028 0.000 1.340 93 L CA 0.733 55.551 54.840 -0.036 0.000 0.975 93 L CB -0.681 41.347 42.059 -0.052 0.000 1.509 93 L HN 0.817 nan 8.230 nan 0.000 0.646 94 G N 0.435 109.220 108.800 -0.025 0.000 2.469 94 G HA2 -0.320 3.641 3.960 0.001 0.000 0.219 94 G HA3 -0.320 3.641 3.960 0.001 0.000 0.219 94 G C 1.714 176.609 174.900 -0.008 0.000 1.150 94 G CA 1.397 46.486 45.100 -0.018 0.000 0.763 94 G HN 0.486 nan 8.290 nan 0.000 0.561 95 S N -0.120 115.579 115.700 -0.002 0.000 2.469 95 S HA 0.123 4.594 4.470 0.001 0.000 0.238 95 S C 1.738 176.337 174.600 -0.001 0.000 0.998 95 S CA 0.647 58.848 58.200 0.002 0.000 0.957 95 S CB -0.141 63.063 63.200 0.007 0.000 0.764 95 S HN 0.267 nan 8.310 nan 0.000 0.514 96 L N 0.917 122.137 121.223 -0.006 0.000 2.965 96 L HA 0.430 4.771 4.340 0.001 0.000 0.254 96 L C 0.142 177.006 176.870 -0.011 0.000 1.220 96 L CA -0.395 54.441 54.840 -0.006 0.000 1.023 96 L CB 0.126 42.182 42.059 -0.005 0.000 1.355 96 L HN 0.245 nan 8.230 nan 0.000 0.545 97 L N 1.758 122.973 121.223 -0.013 0.000 3.597 97 L HA -0.247 4.094 4.340 0.001 0.000 0.440 97 L C 0.333 177.186 176.870 -0.028 0.000 1.277 97 L CA 1.131 55.960 54.840 -0.018 0.000 0.852 97 L CB -0.999 41.052 42.059 -0.013 0.000 1.708 97 L HN 0.652 nan 8.230 nan 0.000 0.885 98 R N -1.822 118.657 120.500 -0.035 0.000 2.799 98 R HA 0.915 5.256 4.340 0.001 0.000 0.270 98 R C -0.589 175.676 176.300 -0.058 0.000 1.010 98 R CA -0.338 55.730 56.100 -0.052 0.000 0.916 98 R CB 2.128 32.393 30.300 -0.058 0.000 1.228 98 R HN 0.096 nan 8.270 nan 0.000 0.469 99 T N 0.151 114.661 114.554 -0.074 0.000 2.864 99 T HA 0.594 4.945 4.350 0.001 0.000 0.299 99 T C -1.288 173.356 174.700 -0.093 0.000 1.166 99 T CA -0.457 61.598 62.100 -0.076 0.000 1.007 99 T CB 1.824 70.652 68.868 -0.066 0.000 1.219 99 T HN 0.698 nan 8.240 nan 0.000 0.506 100 V N -0.176 119.683 119.914 -0.092 0.000 3.001 100 V HA 1.034 5.155 4.120 0.001 0.000 0.314 100 V C -0.029 176.005 176.094 -0.100 0.000 1.099 100 V CA -0.710 61.526 62.300 -0.106 0.000 0.989 100 V CB 1.771 33.534 31.823 -0.100 0.000 1.040 100 V HN 1.180 nan 8.190 nan 0.000 0.434 101 G N 3.012 111.739 108.800 -0.122 0.000 2.814 101 G HA2 0.663 4.624 3.960 0.001 0.000 0.300 101 G HA3 0.663 4.624 3.960 0.001 0.000 0.300 101 G C -1.147 173.666 174.900 -0.145 0.000 1.406 101 G CA -0.512 44.520 45.100 -0.114 0.000 1.041 101 G HN 0.768 nan 8.290 nan 0.000 0.532 102 L N 1.455 122.622 121.223 -0.093 0.000 2.333 102 L HA 0.679 5.020 4.340 0.001 0.000 0.269 102 L C 0.240 177.091 176.870 -0.031 0.000 1.010 102 L CA -1.119 53.670 54.840 -0.085 0.000 0.818 102 L CB 2.595 44.641 42.059 -0.021 0.000 1.306 102 L HN 0.290 nan 8.230 nan 0.000 0.430 103 R N 1.486 121.957 120.500 -0.049 0.000 2.589 103 R HA 0.701 5.042 4.340 0.001 0.000 0.293 103 R C -1.433 174.887 176.300 0.033 0.000 0.963 103 R CA -0.613 55.441 56.100 -0.077 0.000 0.905 103 R CB 2.199 32.470 30.300 -0.048 0.000 1.144 103 R HN 0.490 nan 8.270 nan 0.000 0.459 104 F N -0.722 119.220 119.950 -0.014 0.000 2.599 104 F HA 0.855 5.383 4.527 0.002 0.000 0.311 104 F C -1.348 174.450 175.800 -0.003 0.000 1.076 104 F CA -1.311 56.684 58.000 -0.009 0.000 0.937 104 F CB 1.700 40.688 39.000 -0.020 0.000 1.282 104 F HN 0.515 nan 8.300 nan 0.000 0.460 105 A N 1.841 124.814 122.820 0.254 0.000 2.449 105 A HA 0.827 5.148 4.320 0.001 0.000 0.302 105 A C -1.937 175.752 177.584 0.175 0.000 1.048 105 A CA -0.885 51.241 52.037 0.148 0.000 0.708 105 A CB 1.770 20.793 19.000 0.039 0.000 1.274 105 A HN 0.902 nan 8.150 nan 0.000 0.410 106 V N 3.322 123.329 119.914 0.155 0.000 2.483 106 V HA 0.467 4.588 4.120 0.001 0.000 0.297 106 V C -0.475 175.668 176.094 0.081 0.000 1.027 106 V CA -0.311 62.058 62.300 0.114 0.000 0.855 106 V CB 1.344 33.243 31.823 0.127 0.000 0.995 106 V HN 0.794 nan 8.190 nan 0.000 0.424 107 L N 4.887 126.142 121.223 0.053 0.000 2.342 107 L HA 0.752 5.093 4.340 0.001 0.000 0.271 107 L C -0.190 176.782 176.870 0.171 0.000 1.008 107 L CA -0.724 54.149 54.840 0.054 0.000 0.818 107 L CB 2.181 44.146 42.059 -0.156 0.000 1.296 107 L HN 0.548 nan 8.230 nan 0.000 0.427 108 R N 1.660 122.344 120.500 0.307 0.000 2.515 108 R HA 0.721 5.062 4.340 0.001 0.000 0.291 108 R C -1.064 175.521 176.300 0.475 0.000 1.046 108 R CA -0.187 56.117 56.100 0.339 0.000 0.914 108 R CB 2.067 32.492 30.300 0.208 0.000 1.191 108 R HN 0.895 nan 8.270 nan 0.000 0.435 109 G N 1.991 111.092 108.800 0.502 0.000 2.320 109 G HA2 0.034 3.995 3.960 0.001 0.000 0.296 109 G HA3 0.034 3.995 3.960 0.001 0.000 0.296 109 G C -1.898 173.157 174.900 0.257 0.000 1.306 109 G CA -0.796 44.422 45.100 0.197 0.000 0.836 109 G HN 0.431 nan 8.290 nan 0.000 0.517 110 N N 1.164 119.847 118.700 -0.028 0.000 2.439 110 N HA 0.468 5.209 4.740 0.001 0.000 0.249 110 N C -1.505 174.027 175.510 0.037 0.000 1.003 110 N CA -2.265 50.872 53.050 0.144 0.000 0.942 110 N CB 2.115 40.667 38.487 0.108 0.000 1.115 110 N HN 0.186 nan 8.380 nan 0.000 0.505 111 P HA 0.081 nan 4.420 nan 0.000 0.261 111 P C -0.632 176.487 177.300 -0.302 0.000 1.268 111 P CA 0.232 63.299 63.100 -0.054 0.000 0.833 111 P CB 0.132 31.709 31.700 -0.205 0.000 1.231 112 Y N 0.159 120.447 120.300 -0.019 0.000 2.453 112 Y HA 0.260 4.811 4.550 0.001 0.000 0.326 112 Y C 2.043 177.989 175.900 0.077 0.000 1.186 112 Y CA -0.543 57.556 58.100 -0.000 0.000 1.200 112 Y CB 0.839 39.266 38.460 -0.055 0.000 1.247 112 Y HN -0.238 nan 8.280 nan 0.000 0.482 113 E N 0.100 120.447 120.200 0.245 0.000 2.204 113 E HA -0.098 4.253 4.350 0.001 0.000 0.194 113 E C 0.242 176.931 176.600 0.148 0.000 0.989 113 E CA 0.761 57.273 56.400 0.187 0.000 0.824 113 E CB 0.165 29.910 29.700 0.076 0.000 0.756 113 E HN 0.312 nan 8.360 nan 0.000 0.477 114 S N 0.307 116.096 115.700 0.147 0.000 2.475 114 S HA 0.067 4.538 4.470 0.001 0.000 0.281 114 S C 0.534 175.198 174.600 0.107 0.000 1.198 114 S CA -0.500 57.758 58.200 0.098 0.000 1.063 114 S CB 1.119 64.356 63.200 0.061 0.000 0.972 114 S HN -0.011 nan 8.310 nan 0.000 0.486 115 E N 3.728 123.975 120.200 0.078 0.000 2.265 115 E HA -0.012 4.339 4.350 0.001 0.000 0.196 115 E C 1.939 178.587 176.600 0.079 0.000 0.996 115 E CA 1.202 57.645 56.400 0.072 0.000 0.832 115 E CB -0.166 29.560 29.700 0.043 0.000 0.756 115 E HN 0.771 nan 8.360 nan 0.000 0.491 116 A N 0.806 123.665 122.820 0.064 0.000 2.172 116 A HA -0.138 4.183 4.320 0.001 0.000 0.216 116 A C 1.545 179.174 177.584 0.076 0.000 1.154 116 A CA 0.878 52.947 52.037 0.053 0.000 0.701 116 A CB -0.146 18.871 19.000 0.029 0.000 0.789 116 A HN 0.030 nan 8.150 nan 0.000 0.465 117 E N -0.385 119.884 120.200 0.115 0.000 2.427 117 E HA 0.181 4.532 4.350 0.001 0.000 0.196 117 E C 1.413 178.239 176.600 0.376 0.000 1.028 117 E CA 0.646 57.164 56.400 0.197 0.000 0.864 117 E CB -0.624 29.125 29.700 0.083 0.000 0.813 117 E HN 0.689 nan 8.360 nan 0.000 0.514 118 G N 1.595 110.549 108.800 0.257 0.000 2.645 118 G HA2 -0.247 3.714 3.960 0.001 0.000 0.246 118 G HA3 -0.247 3.714 3.960 0.001 0.000 0.246 118 G C -0.576 174.533 174.900 0.349 0.000 1.322 118 G CA -0.093 45.137 45.100 0.217 0.000 0.898 118 G HN 0.168 nan 8.290 nan 0.000 0.573 119 D N -0.421 120.114 120.400 0.225 0.000 2.264 119 D HA 0.638 5.279 4.640 0.001 0.000 0.249 119 D C -0.148 176.317 176.300 0.274 0.000 1.070 119 D CA 0.311 54.482 54.000 0.286 0.000 0.912 119 D CB 0.808 41.700 40.800 0.154 0.000 1.193 119 D HN 0.423 nan 8.370 nan 0.000 0.427 120 W N 0.710 122.132 121.300 0.202 0.000 2.975 120 W HA 0.609 5.269 4.660 0.001 0.000 0.342 120 W C -0.539 176.086 176.519 0.177 0.000 1.168 120 W CA -0.807 56.662 57.345 0.206 0.000 1.141 120 W CB 1.121 30.741 29.460 0.268 0.000 1.445 120 W HN 0.089 nan 8.180 nan 0.000 0.560 121 I N 1.767 122.541 120.570 0.340 0.000 2.582 121 I HA 0.775 4.946 4.170 0.001 0.000 0.292 121 I C -1.114 175.118 176.117 0.191 0.000 1.066 121 I CA -0.846 60.585 61.300 0.219 0.000 1.053 121 I CB 1.415 39.483 38.000 0.114 0.000 1.241 121 I HN 0.481 nan 8.210 nan 0.000 0.421 122 A N 7.037 129.936 122.820 0.132 0.000 2.330 122 A HA 0.740 5.061 4.320 0.001 0.000 0.313 122 A C -1.467 176.154 177.584 0.061 0.000 1.124 122 A CA -0.480 51.609 52.037 0.087 0.000 0.774 122 A CB 1.527 20.548 19.000 0.034 0.000 1.198 122 A HN 0.437 nan 8.150 nan 0.000 0.465 123 V N 2.376 122.324 119.914 0.056 0.000 2.384 123 V HA 0.548 4.669 4.120 0.001 0.000 0.287 123 V C 0.130 176.261 176.094 0.063 0.000 1.020 123 V CA -0.206 62.122 62.300 0.047 0.000 0.850 123 V CB 1.492 33.316 31.823 0.002 0.000 0.987 123 V HN 0.884 nan 8.190 nan 0.000 0.436 124 S N 5.868 121.621 115.700 0.088 0.000 2.500 124 S HA 0.798 5.269 4.470 0.001 0.000 0.301 124 S C -0.714 173.968 174.600 0.136 0.000 1.092 124 S CA -0.543 57.720 58.200 0.105 0.000 1.030 124 S CB 1.395 64.648 63.200 0.088 0.000 1.031 124 S HN 0.513 nan 8.310 nan 0.000 0.483 125 L N 3.301 124.602 121.223 0.130 0.000 2.381 125 L HA 0.672 5.013 4.340 0.001 0.000 0.268 125 L C -1.379 175.535 176.870 0.073 0.000 0.997 125 L CA -0.916 53.988 54.840 0.107 0.000 0.818 125 L CB 1.668 43.763 42.059 0.061 0.000 1.310 125 L HN 0.725 nan 8.230 nan 0.000 0.416 126 Y N 1.649 121.854 120.300 -0.159 0.000 2.436 126 Y HA 0.738 5.289 4.550 0.001 0.000 0.327 126 Y C -0.364 175.363 175.900 -0.287 0.000 1.138 126 Y CA -0.170 57.685 58.100 -0.408 0.000 1.042 126 Y CB 2.026 40.189 38.460 -0.495 0.000 1.302 126 Y HN 0.690 nan 8.280 nan 0.000 0.439 127 G N 2.144 110.179 108.800 -1.276 0.000 2.552 127 G HA2 0.445 4.406 3.960 0.001 0.000 0.137 127 G HA3 0.445 4.406 3.960 0.001 0.000 0.137 127 G C -1.118 173.384 174.900 -0.662 0.000 1.135 127 G CA -0.155 44.381 45.100 -0.941 0.000 1.047 127 G HN 1.067 nan 8.290 nan 0.000 0.501 128 T N -1.724 112.610 114.554 -0.366 0.000 2.907 128 T HA 0.777 5.128 4.350 0.001 0.000 0.292 128 T C -0.888 173.692 174.700 -0.199 0.000 1.043 128 T CA -0.587 61.369 62.100 -0.241 0.000 1.003 128 T CB 2.235 70.993 68.868 -0.184 0.000 1.084 128 T HN 1.170 nan 8.240 nan 0.000 0.483 129 I N 0.696 121.132 120.570 -0.223 0.000 2.569 129 I HA 0.727 4.897 4.170 0.001 0.000 0.290 129 I C -0.129 175.801 176.117 -0.311 0.000 1.088 129 I CA -0.152 61.012 61.300 -0.227 0.000 1.047 129 I CB 1.444 39.330 38.000 -0.189 0.000 1.237 129 I HN 1.179 nan 8.210 nan 0.000 0.421 130 G N 4.288 112.963 108.800 -0.208 0.000 2.427 130 G HA2 0.605 4.566 3.960 0.001 0.000 0.306 130 G HA3 0.605 4.566 3.960 0.001 0.000 0.306 130 G C -1.481 173.354 174.900 -0.108 0.000 1.280 130 G CA -0.166 44.825 45.100 -0.182 0.000 0.837 130 G HN 0.862 nan 8.290 nan 0.000 0.482 131 A N -0.167 122.605 122.820 -0.079 0.000 2.386 131 A HA 0.630 4.951 4.320 0.001 0.000 0.246 131 A C -1.227 176.326 177.584 -0.051 0.000 1.089 131 A CA -0.470 51.535 52.037 -0.053 0.000 0.790 131 A CB 0.030 19.008 19.000 -0.037 0.000 1.042 131 A HN 0.327 nan 8.150 nan 0.000 0.497 132 P HA 0.032 nan 4.420 nan 0.000 0.236 132 P C -0.425 176.855 177.300 -0.034 0.000 1.172 132 P CA 0.837 63.914 63.100 -0.037 0.000 0.759 132 P CB -0.182 31.501 31.700 -0.029 0.000 0.843 133 I N -0.758 119.792 120.570 -0.033 0.000 2.331 133 I HA 0.280 4.451 4.170 0.001 0.000 0.292 133 I C 1.046 177.145 176.117 -0.031 0.000 0.998 133 I CA -1.191 60.093 61.300 -0.027 0.000 1.267 133 I CB 0.839 38.826 38.000 -0.021 0.000 1.386 133 I HN -0.249 nan 8.210 nan 0.000 0.476 134 K N 4.222 124.604 120.400 -0.029 0.000 2.489 134 K HA 0.407 4.728 4.320 0.001 0.000 0.278 134 K C 1.162 177.747 176.600 -0.025 0.000 1.000 134 K CA 0.479 56.748 56.287 -0.030 0.000 1.012 134 K CB -0.241 32.244 32.500 -0.026 0.000 0.903 134 K HN 1.101 nan 8.250 nan 0.000 0.485 135 G N 0.258 109.042 108.800 -0.027 0.000 2.358 135 G HA2 -0.217 3.744 3.960 0.001 0.000 0.224 135 G HA3 -0.217 3.744 3.960 0.001 0.000 0.224 135 G C 0.422 175.313 174.900 -0.016 0.000 1.073 135 G CA 0.181 45.270 45.100 -0.017 0.000 0.635 135 G HN 0.915 nan 8.290 nan 0.000 0.509 136 L N 2.803 124.012 121.223 -0.024 0.000 2.387 136 L HA 0.534 4.875 4.340 0.001 0.000 0.267 136 L C 0.571 177.410 176.870 -0.051 0.000 1.197 136 L CA 0.186 55.012 54.840 -0.024 0.000 1.070 136 L CB -0.238 41.807 42.059 -0.023 0.000 1.349 136 L HN 0.647 nan 8.230 nan 0.000 0.422 137 E N 1.226 121.397 120.200 -0.049 0.000 2.417 137 E HA 0.412 4.763 4.350 0.001 0.000 0.280 137 E C -1.621 174.953 176.600 -0.042 0.000 1.112 137 E CA -0.869 55.459 56.400 -0.120 0.000 0.863 137 E CB 1.688 31.310 29.700 -0.130 0.000 1.346 137 E HN 0.396 nan 8.360 nan 0.000 0.443 138 H N -1.414 117.646 119.070 -0.016 0.000 2.943 138 H HA 0.560 5.117 4.556 0.001 0.000 0.323 138 H C -0.879 174.439 175.328 -0.016 0.000 1.296 138 H CA -0.958 55.090 56.048 0.001 0.000 1.155 138 H CB 0.572 30.349 29.762 0.024 0.000 1.882 138 H HN 0.502 nan 8.280 nan 0.000 0.553 139 E N -0.283 120.101 120.200 0.307 0.000 2.392 139 E HA 0.392 4.743 4.350 0.001 0.000 0.259 139 E C -0.549 176.223 176.600 0.287 0.000 1.108 139 E CA -0.146 56.363 56.400 0.182 0.000 0.916 139 E CB 0.925 30.803 29.700 0.297 0.000 0.989 139 E HN 0.557 nan 8.360 nan 0.000 0.432 140 T N 1.366 115.953 114.554 0.056 0.000 2.956 140 T HA 0.552 4.903 4.350 0.001 0.000 0.312 140 T C -1.829 172.890 174.700 0.032 0.000 1.151 140 T CA -0.598 61.589 62.100 0.144 0.000 1.024 140 T CB 0.398 69.293 68.868 0.045 0.000 1.140 140 T HN 0.283 nan 8.240 nan 0.000 0.473 141 F N 1.211 121.240 119.950 0.131 0.000 2.603 141 F HA 0.838 5.365 4.527 0.001 0.000 0.317 141 F C 0.716 176.573 175.800 0.095 0.000 1.066 141 F CA -0.492 57.598 58.000 0.149 0.000 0.941 141 F CB 2.807 41.894 39.000 0.146 0.000 1.291 141 F HN 0.818 nan 8.300 nan 0.000 0.472 142 G N 0.656 109.628 108.800 0.287 0.000 2.761 142 G HA2 0.564 4.525 3.960 0.001 0.000 0.296 142 G HA3 0.564 4.525 3.960 0.001 0.000 0.296 142 G C -2.543 172.448 174.900 0.151 0.000 1.416 142 G CA -0.632 44.574 45.100 0.177 0.000 1.105 142 G HN 0.527 nan 8.290 nan 0.000 0.565 143 V N 1.078 121.066 119.914 0.123 0.000 2.569 143 V HA 0.849 4.970 4.120 0.001 0.000 0.301 143 V C 0.474 176.618 176.094 0.084 0.000 1.044 143 V CA -0.260 62.098 62.300 0.096 0.000 0.874 143 V CB 1.799 33.672 31.823 0.084 0.000 1.002 143 V HN 1.159 nan 8.190 nan 0.000 0.424 144 G N 4.587 113.432 108.800 0.076 0.000 2.461 144 G HA2 0.821 4.782 3.960 0.001 0.000 0.323 144 G HA3 0.821 4.782 3.960 0.001 0.000 0.323 144 G C -1.185 173.775 174.900 0.100 0.000 1.229 144 G CA -0.520 44.630 45.100 0.082 0.000 0.941 144 G HN 0.582 nan 8.290 nan 0.000 0.477 145 I N 1.759 122.413 120.570 0.139 0.000 2.545 145 I HA 0.429 4.600 4.170 0.001 0.000 0.292 145 I C -0.816 175.465 176.117 0.273 0.000 1.040 145 I CA -0.909 60.519 61.300 0.213 0.000 1.068 145 I CB 2.633 40.768 38.000 0.224 0.000 1.251 145 I HN 0.382 nan 8.210 nan 0.000 0.424 146 N N 3.265 122.139 118.700 0.291 0.000 2.494 146 N HA 0.351 5.092 4.740 0.001 0.000 0.270 146 N C -1.195 174.290 175.510 -0.041 0.000 1.285 146 N CA -0.636 52.499 53.050 0.142 0.000 0.812 146 N CB 1.636 40.107 38.487 -0.026 0.000 1.557 146 N HN 0.558 nan 8.380 nan 0.000 0.487 147 H N 0.670 119.412 119.070 -0.547 0.000 2.488 147 H HA 0.562 5.119 4.556 0.001 0.000 0.347 147 H C -0.147 174.884 175.328 -0.495 0.000 1.174 147 H CA -0.208 55.149 56.048 -1.152 0.000 1.307 147 H CB 1.150 29.988 29.762 -1.540 0.000 1.517 147 H HN 0.418 nan 8.280 nan 0.000 0.554 148 I N 0.000 120.312 120.570 -0.430 0.000 2.984 148 I HA 0.000 4.171 4.170 0.001 0.000 0.288 148 I CA 0.000 61.156 61.300 -0.240 0.000 1.566 148 I CB 0.000 37.938 38.000 -0.104 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494