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 3odf_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTCGGT LIRQNWVMTA AHCVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AICSSYWGST VKNSMVCAGG DGRSGCQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGCVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.121 176.094 0.045 0.000 1.182 16 V CA 0.000 62.324 62.300 0.041 0.000 1.235 16 V CB 0.000 31.833 31.823 0.016 0.000 1.184 17 V N 3.342 123.286 119.914 0.050 0.000 2.465 17 V HA 0.698 5.031 4.120 0.355 0.000 0.279 17 V C 1.326 177.451 176.094 0.052 0.000 1.045 17 V CA 0.957 63.286 62.300 0.048 0.000 0.938 17 V CB 1.131 32.981 31.823 0.046 0.000 0.986 17 V HN 1.640 nan 8.190 nan 0.000 0.467 18 G N 3.533 112.363 108.800 0.050 0.000 2.176 18 G HA2 -0.146 4.026 3.960 0.355 0.000 0.252 18 G HA3 -0.146 4.026 3.960 0.355 0.000 0.252 18 G C 0.470 175.413 174.900 0.072 0.000 1.024 18 G CA 0.085 45.219 45.100 0.057 0.000 0.755 18 G HN 1.310 nan 8.290 nan 0.000 0.507 19 G N -1.061 107.778 108.800 0.066 0.000 2.543 19 G HA2 0.857 5.030 3.960 0.355 0.000 0.290 19 G HA3 0.857 5.030 3.960 0.355 0.000 0.290 19 G C 0.279 175.224 174.900 0.074 0.000 1.310 19 G CA 0.591 45.738 45.100 0.079 0.000 1.025 19 G HN 1.376 nan 8.290 nan 0.000 0.502 20 T N -2.705 111.900 114.554 0.084 0.000 2.916 20 T HA 0.550 5.112 4.350 0.355 0.000 0.292 20 T C -0.441 174.293 174.700 0.057 0.000 1.055 20 T CA -0.738 61.405 62.100 0.072 0.000 1.009 20 T CB 2.220 71.141 68.868 0.087 0.000 1.118 20 T HN 0.579 nan 8.240 nan 0.000 0.497 21 E N 0.869 121.101 120.200 0.054 0.000 2.324 21 E HA 0.466 5.028 4.350 0.355 0.000 0.271 21 E C 0.236 176.891 176.600 0.092 0.000 1.028 21 E CA -0.752 55.685 56.400 0.062 0.000 0.890 21 E CB 0.459 30.210 29.700 0.085 0.000 1.004 21 E HN 0.870 nan 8.360 nan 0.000 0.431 22 A N 5.000 127.893 122.820 0.121 0.000 2.445 22 A HA 0.076 4.608 4.320 0.355 0.000 0.242 22 A C 0.106 177.776 177.584 0.144 0.000 1.075 22 A CA -0.475 51.658 52.037 0.159 0.000 0.777 22 A CB 0.491 19.651 19.000 0.267 0.000 1.013 22 A HN 0.720 nan 8.150 nan 0.000 0.493 23 Q N 0.509 120.300 119.800 -0.014 0.000 2.395 23 Q HA 0.028 4.581 4.340 0.355 0.000 0.271 23 Q C 1.298 177.229 176.000 -0.114 0.000 1.026 23 Q CA 0.243 55.989 55.803 -0.094 0.000 0.900 23 Q CB 0.548 29.187 28.738 -0.164 0.000 1.266 23 Q HN 0.860 nan 8.270 nan 0.000 0.430 24 R N 1.006 121.376 120.500 -0.217 0.000 2.280 24 R HA -0.084 4.468 4.340 0.355 0.000 0.207 24 R C 0.410 176.739 176.300 0.049 0.000 1.043 24 R CA 1.432 57.414 56.100 -0.195 0.000 1.006 24 R CB -0.050 30.009 30.300 -0.403 0.000 0.885 24 R HN 0.469 nan 8.270 nan 0.000 0.467 25 N N -0.403 118.254 118.700 -0.072 0.000 2.204 25 N HA 0.099 5.051 4.740 0.355 0.000 0.219 25 N C 0.317 175.653 175.510 -0.290 0.000 1.151 25 N CA -0.255 52.697 53.050 -0.162 0.000 0.867 25 N CB 0.706 39.024 38.487 -0.281 0.000 1.043 25 N HN -0.019 nan 8.380 nan 0.000 0.516 26 S N -0.418 115.031 115.700 -0.418 0.000 2.387 26 S HA 0.037 4.719 4.470 0.355 0.000 0.226 26 S C -0.269 173.715 174.600 -1.025 0.000 1.026 26 S CA 0.679 58.343 58.200 -0.893 0.000 0.972 26 S CB -0.187 62.221 63.200 -1.319 0.000 0.814 26 S HN 0.626 nan 8.310 nan 0.000 0.477 27 W N 1.659 122.847 121.300 -0.187 0.000 1.683 27 W HA 0.373 5.249 4.660 0.361 0.000 0.295 27 W C -2.287 174.211 176.519 -0.034 0.000 0.865 27 W CA -1.523 55.703 57.345 -0.198 0.000 2.079 27 W CB 0.511 29.812 29.460 -0.264 0.000 2.263 27 W HN 0.075 nan 8.180 nan 0.000 0.427 28 P HA -0.120 nan 4.420 nan 0.000 0.237 28 P C 1.404 178.801 177.300 0.160 0.000 1.178 28 P CA 1.251 64.426 63.100 0.124 0.000 0.766 28 P CB 0.301 32.020 31.700 0.031 0.000 0.876 29 S N -1.918 113.904 115.700 0.202 0.000 2.558 29 S HA 0.002 4.684 4.470 0.355 0.000 0.217 29 S C 1.091 175.817 174.600 0.210 0.000 0.975 29 S CA -0.278 58.038 58.200 0.194 0.000 0.912 29 S CB -0.691 62.629 63.200 0.199 0.000 0.776 29 S HN 0.049 nan 8.310 nan 0.000 0.526 30 Q N 1.882 121.833 119.800 0.252 0.000 2.337 30 Q HA 0.463 5.016 4.340 0.355 0.000 0.270 30 Q C -0.407 175.758 176.000 0.275 0.000 1.002 30 Q CA -0.195 55.752 55.803 0.239 0.000 0.888 30 Q CB 0.383 29.238 28.738 0.195 0.000 1.222 30 Q HN 0.614 nan 8.270 nan 0.000 0.400 31 I N -0.230 120.509 120.570 0.281 0.000 2.846 31 I HA 0.657 5.039 4.170 0.355 0.000 0.307 31 I C -0.785 175.554 176.117 0.370 0.000 1.053 31 I CA -0.765 60.694 61.300 0.265 0.000 1.050 31 I CB 2.380 40.462 38.000 0.136 0.000 1.239 31 I HN 0.455 nan 8.210 nan 0.000 0.439 32 S N 3.936 119.753 115.700 0.194 0.000 2.433 32 S HA 0.665 5.347 4.470 0.355 0.000 0.310 32 S C -0.821 173.791 174.600 0.020 0.000 1.097 32 S CA -0.550 57.712 58.200 0.103 0.000 1.103 32 S CB 0.471 63.507 63.200 -0.274 0.000 0.992 32 S HN 0.724 nan 8.310 nan 0.000 0.469 33 L N 5.867 127.084 121.223 -0.010 0.000 2.264 33 L HA 0.535 5.088 4.340 0.355 0.000 0.289 33 L C -0.416 176.412 176.870 -0.071 0.000 1.044 33 L CA 0.487 55.304 54.840 -0.038 0.000 0.807 33 L CB 1.006 43.047 42.059 -0.030 0.000 1.192 33 L HN 0.752 nan 8.230 nan 0.000 0.425 34 Q N 4.037 123.852 119.800 0.025 0.000 2.413 34 Q HA 0.433 4.985 4.340 0.355 0.000 0.276 34 Q C -1.327 174.871 176.000 0.330 0.000 1.099 34 Q CA -0.673 55.194 55.803 0.106 0.000 0.814 34 Q CB 2.448 31.238 28.738 0.087 0.000 1.379 34 Q HN 0.707 nan 8.270 nan 0.000 0.436 35 Y N -1.884 118.579 120.300 0.271 0.000 3.326 35 Y HA 0.407 5.159 4.550 0.337 0.000 0.306 35 Y C 1.454 177.416 175.900 0.102 0.000 1.652 35 Y CA -0.564 57.678 58.100 0.237 0.000 0.810 35 Y CB -0.360 38.149 38.460 0.080 0.000 1.269 35 Y HN 0.528 nan 8.280 nan 0.000 0.744 36 S N 0.341 115.952 115.700 -0.148 0.000 2.626 36 S HA -0.046 4.637 4.470 0.355 0.000 0.262 36 S C 0.391 174.887 174.600 -0.174 0.000 0.974 36 S CA 0.945 59.057 58.200 -0.147 0.000 0.971 36 S CB -1.161 61.988 63.200 -0.086 0.000 0.752 36 S HN 0.633 nan 8.310 nan 0.000 0.541 37 S N -1.574 113.981 115.700 -0.241 0.000 2.851 37 S HA 0.777 5.460 4.470 0.355 0.000 0.317 37 S C -1.930 172.412 174.600 -0.431 0.000 1.144 37 S CA -0.882 57.195 58.200 -0.206 0.000 0.862 37 S CB 0.656 63.798 63.200 -0.098 0.000 1.259 37 S HN 0.482 nan 8.310 nan 0.000 0.564 38 W N 0.651 121.864 121.300 -0.144 0.000 2.819 38 W HA 0.752 5.623 4.660 0.353 0.000 0.337 38 W C -0.485 175.881 176.519 -0.256 0.000 1.077 38 W CA -0.548 56.682 57.345 -0.192 0.000 1.226 38 W CB 1.848 31.229 29.460 -0.131 0.000 1.419 38 W HN 0.749 nan 8.180 nan 0.000 0.502 39 A N 1.774 124.464 122.820 -0.217 0.000 2.343 39 A HA 0.466 4.998 4.320 0.355 0.000 0.316 39 A C -1.372 176.092 177.584 -0.199 0.000 1.104 39 A CA -0.806 51.045 52.037 -0.309 0.000 0.768 39 A CB 0.493 19.120 19.000 -0.622 0.000 1.213 39 A HN 0.762 nan 8.150 nan 0.000 0.456 40 H N 1.236 120.234 119.070 -0.119 0.000 2.964 40 H HA 0.327 5.020 4.556 0.229 0.000 0.328 40 H C 0.953 176.323 175.328 0.069 0.000 1.030 40 H CA 1.822 57.839 56.048 -0.052 0.000 1.445 40 H CB 1.085 30.779 29.762 -0.113 0.000 1.449 40 H HN 0.576 nan 8.280 nan 0.000 0.581 41 T N 2.921 117.223 114.554 -0.420 0.000 2.964 41 T HA 0.179 4.742 4.350 0.355 0.000 0.250 41 T C -0.349 174.189 174.700 -0.270 0.000 0.982 41 T CA 0.694 62.721 62.100 -0.122 0.000 0.959 41 T CB -0.292 68.697 68.868 0.202 0.000 1.141 41 T HN 0.818 nan 8.240 nan 0.000 0.494 42 C N -0.842 118.131 119.300 -0.545 0.000 3.259 42 C HA 0.864 5.537 4.460 0.355 0.000 0.344 42 C C 0.610 175.580 174.990 -0.033 0.000 1.401 42 C CA -0.630 58.286 59.018 -0.169 0.000 1.219 42 C CB 0.883 28.570 27.740 -0.088 0.000 1.521 42 C HN 0.398 nan 8.230 nan 0.000 0.455 43 G N -0.509 108.381 108.800 0.151 0.000 2.557 43 G HA2 0.875 5.048 3.960 0.355 0.000 0.302 43 G HA3 0.875 5.048 3.960 0.355 0.000 0.302 43 G C -0.010 174.957 174.900 0.113 0.000 1.311 43 G CA -0.138 45.101 45.100 0.231 0.000 1.030 43 G HN 2.241 nan 8.290 nan 0.000 0.509 44 G N -2.373 106.506 108.800 0.131 0.000 2.506 44 G HA2 0.530 4.703 3.960 0.355 0.000 0.292 44 G HA3 0.530 4.703 3.960 0.355 0.000 0.292 44 G C -1.400 173.559 174.900 0.099 0.000 1.425 44 G CA -0.387 44.764 45.100 0.085 0.000 0.788 44 G HN 0.695 nan 8.290 nan 0.000 0.490 45 T N 0.729 115.332 114.554 0.083 0.000 2.841 45 T HA 0.454 5.017 4.350 0.355 0.000 0.285 45 T C -0.521 174.242 174.700 0.104 0.000 0.991 45 T CA -0.361 61.795 62.100 0.093 0.000 0.966 45 T CB 1.650 70.556 68.868 0.063 0.000 0.962 45 T HN 0.552 nan 8.240 nan 0.000 0.438 46 L N 5.473 126.765 121.223 0.115 0.000 2.418 46 L HA 0.370 4.923 4.340 0.355 0.000 0.274 46 L C 0.879 177.815 176.870 0.110 0.000 1.135 46 L CA 0.339 55.246 54.840 0.112 0.000 0.870 46 L CB -0.118 42.002 42.059 0.102 0.000 1.154 46 L HN 0.785 nan 8.230 nan 0.000 0.462 47 I N 0.823 121.466 120.570 0.122 0.000 4.312 47 I HA 0.401 4.784 4.170 0.355 0.000 0.324 47 I C 0.476 176.654 176.117 0.101 0.000 1.298 47 I CA -0.192 61.166 61.300 0.097 0.000 1.231 47 I CB 0.048 38.088 38.000 0.067 0.000 1.152 47 I HN 0.388 nan 8.210 nan 0.000 0.421 48 R N 1.061 121.656 120.500 0.159 0.000 2.855 48 R HA 0.398 4.951 4.340 0.355 0.000 0.266 48 R C 0.148 176.534 176.300 0.143 0.000 1.034 48 R CA -0.623 55.575 56.100 0.165 0.000 0.944 48 R CB 0.887 31.351 30.300 0.273 0.000 1.219 48 R HN 0.062 nan 8.270 nan 0.000 0.474 49 Q N 0.842 120.705 119.800 0.105 0.000 2.291 49 Q HA -0.135 4.418 4.340 0.355 0.000 0.206 49 Q C 0.636 176.656 176.000 0.034 0.000 0.976 49 Q CA 1.617 57.457 55.803 0.061 0.000 0.875 49 Q CB 0.091 28.854 28.738 0.041 0.000 0.927 49 Q HN 0.431 nan 8.270 nan 0.000 0.450 50 N N -1.709 117.014 118.700 0.038 0.000 2.291 50 N HA 0.036 4.989 4.740 0.355 0.000 0.244 50 N C -1.392 173.965 175.510 -0.255 0.000 1.216 50 N CA -0.153 52.827 53.050 -0.117 0.000 0.879 50 N CB 0.054 38.426 38.487 -0.192 0.000 1.167 50 N HN 0.061 nan 8.380 nan 0.000 0.515 51 W N 0.160 121.455 121.300 -0.009 0.000 2.998 51 W HA 0.607 5.474 4.660 0.344 0.000 0.335 51 W C -0.922 175.597 176.519 -0.000 0.000 1.110 51 W CA -0.760 56.578 57.345 -0.012 0.000 1.230 51 W CB 1.938 31.382 29.460 -0.026 0.000 1.405 51 W HN -0.319 nan 8.180 nan 0.000 0.493 52 V N 4.423 124.495 119.914 0.264 0.000 2.555 52 V HA 0.461 4.794 4.120 0.355 0.000 0.302 52 V C -0.190 176.011 176.094 0.178 0.000 1.038 52 V CA -1.156 61.247 62.300 0.171 0.000 0.887 52 V CB 1.841 33.724 31.823 0.101 0.000 0.991 52 V HN 0.608 nan 8.190 nan 0.000 0.434 53 M N 4.009 123.685 119.600 0.127 0.000 2.180 53 M HA 0.603 5.296 4.480 0.355 0.000 0.350 53 M C -0.361 175.972 176.300 0.055 0.000 1.125 53 M CA 0.414 55.774 55.300 0.100 0.000 1.031 53 M CB 1.392 34.040 32.600 0.081 0.000 1.623 53 M HN 0.839 nan 8.290 nan 0.000 0.451 54 T N 2.702 117.269 114.554 0.023 0.000 2.654 54 T HA 0.806 5.369 4.350 0.355 0.000 0.289 54 T C -1.451 173.176 174.700 -0.122 0.000 1.062 54 T CA -0.480 61.595 62.100 -0.040 0.000 1.041 54 T CB 1.445 70.289 68.868 -0.041 0.000 1.417 54 T HN 0.808 nan 8.240 nan 0.000 0.510 55 A N 0.585 123.274 122.820 -0.218 0.000 2.327 55 A HA 0.706 5.239 4.320 0.355 0.000 0.283 55 A C 1.540 178.849 177.584 -0.458 0.000 1.127 55 A CA 0.264 52.086 52.037 -0.358 0.000 0.810 55 A CB 0.180 18.900 19.000 -0.467 0.000 1.066 55 A HN 1.183 nan 8.150 nan 0.000 0.492 56 A N 1.226 123.674 122.820 -0.621 0.000 1.908 56 A HA -0.210 4.323 4.320 0.355 0.000 0.218 56 A C 1.849 179.012 177.584 -0.701 0.000 1.181 56 A CA 1.985 53.542 52.037 -0.801 0.000 0.627 56 A CB -1.132 16.985 19.000 -1.472 0.000 0.818 56 A HN 1.122 nan 8.150 nan 0.000 0.445 57 H N -1.711 116.934 119.070 -0.708 0.000 2.491 57 H HA -0.094 4.685 4.556 0.371 0.000 0.290 57 H C 1.845 177.132 175.328 -0.069 0.000 1.050 57 H CA 1.420 57.357 56.048 -0.184 0.000 1.309 57 H CB -0.743 29.034 29.762 0.025 0.000 1.392 57 H HN 0.431 nan 8.280 nan 0.000 0.554 58 C N 1.563 120.575 119.300 -0.480 0.000 2.432 58 C HA -0.011 4.661 4.460 0.355 0.000 0.282 58 C C 2.396 177.322 174.990 -0.107 0.000 1.388 58 C CA 0.819 59.674 59.018 -0.272 0.000 1.777 58 C CB -0.683 26.875 27.740 -0.303 0.000 1.882 58 C HN 0.685 nan 8.230 nan 0.000 0.520 59 V N -3.085 116.772 119.914 -0.094 0.000 3.121 59 V HA 0.270 4.603 4.120 0.355 0.000 0.344 59 V C 0.895 177.005 176.094 0.026 0.000 1.390 59 V CA 0.403 62.686 62.300 -0.028 0.000 1.177 59 V CB -0.561 31.248 31.823 -0.023 0.000 1.163 59 V HN 0.178 nan 8.190 nan 0.000 0.484 60 D N 1.733 122.175 120.400 0.070 0.000 2.144 60 D HA -0.044 4.808 4.640 0.355 0.000 0.199 60 D C 1.251 177.596 176.300 0.075 0.000 0.984 60 D CA 1.052 55.134 54.000 0.137 0.000 0.834 60 D CB 0.100 41.029 40.800 0.216 0.000 0.955 60 D HN 0.522 nan 8.370 nan 0.000 0.465 61 R N 1.277 121.793 120.500 0.027 0.000 2.539 61 R HA 0.106 4.659 4.340 0.355 0.000 0.275 61 R C 0.471 176.764 176.300 -0.011 0.000 1.077 61 R CA -0.180 55.912 56.100 -0.014 0.000 1.097 61 R CB 0.657 30.908 30.300 -0.081 0.000 1.018 61 R HN -0.028 nan 8.270 nan 0.000 0.483 62 E N 3.313 123.506 120.200 -0.011 0.000 2.773 62 E HA 0.033 4.596 4.350 0.355 0.000 0.302 62 E C -0.045 176.552 176.600 -0.005 0.000 1.574 62 E CA 0.205 56.605 56.400 0.001 0.000 1.775 62 E CB -0.327 29.376 29.700 0.005 0.000 1.413 62 E HN 0.338 nan 8.360 nan 0.000 0.471 63 L N -0.205 121.013 121.223 -0.009 0.000 2.400 63 L HA 0.344 4.897 4.340 0.355 0.000 0.264 63 L C 0.958 177.865 176.870 0.062 0.000 1.061 63 L CA -0.669 54.174 54.840 0.006 0.000 0.799 63 L CB 0.953 42.987 42.059 -0.041 0.000 1.240 63 L HN -0.093 nan 8.230 nan 0.000 0.461 64 T N 0.395 115.005 114.554 0.093 0.000 2.881 64 T HA 0.662 5.225 4.350 0.355 0.000 0.278 64 T C -0.392 174.473 174.700 0.275 0.000 0.982 64 T CA -0.564 61.620 62.100 0.140 0.000 0.989 64 T CB 1.267 70.187 68.868 0.087 0.000 1.058 64 T HN 0.723 nan 8.240 nan 0.000 0.529 65 R N -1.446 119.118 120.500 0.108 0.000 2.753 65 R HA 0.609 5.162 4.340 0.355 0.000 0.272 65 R C -2.417 173.820 176.300 -0.106 0.000 1.034 65 R CA -0.904 55.114 56.100 -0.136 0.000 0.869 65 R CB 0.509 30.470 30.300 -0.564 0.000 1.264 65 R HN 0.381 nan 8.270 nan 0.000 0.481 66 V N 1.658 121.506 119.914 -0.110 0.000 2.581 66 V HA 0.537 4.870 4.120 0.355 0.000 0.303 66 V C -0.554 175.465 176.094 -0.126 0.000 1.041 66 V CA -0.721 61.530 62.300 -0.082 0.000 0.907 66 V CB 1.954 33.750 31.823 -0.045 0.000 0.994 66 V HN 0.539 nan 8.190 nan 0.000 0.442 67 V N 5.377 125.212 119.914 -0.131 0.000 2.378 67 V HA 0.517 4.850 4.120 0.355 0.000 0.288 67 V C -0.078 175.933 176.094 -0.137 0.000 1.016 67 V CA -0.637 61.524 62.300 -0.232 0.000 0.840 67 V CB 1.606 33.255 31.823 -0.289 0.000 0.994 67 V HN 0.728 nan 8.190 nan 0.000 0.431 68 V N 1.725 121.550 119.914 -0.150 0.000 2.834 68 V HA 0.985 5.317 4.120 0.355 0.000 0.313 68 V C 1.023 177.082 176.094 -0.059 0.000 1.060 68 V CA 0.171 62.447 62.300 -0.040 0.000 0.989 68 V CB 1.097 32.913 31.823 -0.012 0.000 1.041 68 V HN 1.580 nan 8.190 nan 0.000 0.459 69 G N 1.331 110.165 108.800 0.057 0.000 2.179 69 G HA2 -0.252 3.921 3.960 0.355 0.000 0.257 69 G HA3 -0.252 3.921 3.960 0.355 0.000 0.257 69 G C -0.043 174.877 174.900 0.033 0.000 1.010 69 G CA 0.647 45.786 45.100 0.065 0.000 0.736 69 G HN 1.407 nan 8.290 nan 0.000 0.513 70 E N -0.968 119.299 120.200 0.111 0.000 2.266 70 E HA 0.660 5.223 4.350 0.355 0.000 0.277 70 E C 0.780 177.639 176.600 0.430 0.000 1.018 70 E CA -0.602 55.882 56.400 0.140 0.000 0.840 70 E CB 0.824 30.509 29.700 -0.026 0.000 1.082 70 E HN 0.409 nan 8.360 nan 0.000 0.395 71 H N 2.627 121.857 119.070 0.267 0.000 2.176 71 H HA 0.339 5.111 4.556 0.359 0.000 0.228 71 H C -0.523 175.057 175.328 0.420 0.000 0.879 71 H CA 0.015 56.269 56.048 0.344 0.000 1.027 71 H CB 0.528 30.383 29.762 0.155 0.000 1.356 71 H HN 0.390 nan 8.280 nan 0.000 0.425 72 N N 1.289 120.099 118.700 0.184 0.000 2.446 72 N HA 0.108 5.061 4.740 0.355 0.000 0.265 72 N C 0.538 176.044 175.510 -0.007 0.000 0.975 72 N CA -0.093 53.013 53.050 0.094 0.000 0.928 72 N CB 1.191 39.747 38.487 0.115 0.000 1.160 72 N HN 0.388 nan 8.380 nan 0.000 0.495 73 L N 2.448 123.596 121.223 -0.125 0.000 2.265 73 L HA -0.117 4.436 4.340 0.355 0.000 0.215 73 L C 1.750 178.562 176.870 -0.096 0.000 1.117 73 L CA 0.902 55.596 54.840 -0.243 0.000 0.782 73 L CB -0.126 41.714 42.059 -0.365 0.000 0.914 73 L HN 0.637 nan 8.230 nan 0.000 0.441 74 N N -1.760 116.917 118.700 -0.038 0.000 2.197 74 N HA 0.013 4.966 4.740 0.355 0.000 0.201 74 N C 0.268 175.783 175.510 0.008 0.000 1.148 74 N CA -0.142 52.901 53.050 -0.012 0.000 0.883 74 N CB 0.704 39.189 38.487 -0.004 0.000 1.012 74 N HN 0.373 nan 8.380 nan 0.000 0.507 75 Q N 0.747 120.558 119.800 0.019 0.000 2.387 75 Q HA 0.255 4.808 4.340 0.355 0.000 0.273 75 Q C -1.360 174.662 176.000 0.036 0.000 1.089 75 Q CA -0.938 54.882 55.803 0.030 0.000 0.824 75 Q CB 1.940 30.702 28.738 0.040 0.000 1.367 75 Q HN 0.020 nan 8.270 nan 0.000 0.443 76 N N 0.909 119.628 118.700 0.032 0.000 2.431 76 N HA 0.008 4.961 4.740 0.355 0.000 0.265 76 N C -0.252 175.269 175.510 0.018 0.000 1.184 76 N CA 0.557 53.626 53.050 0.032 0.000 0.943 76 N CB 0.448 38.949 38.487 0.024 0.000 1.080 76 N HN 0.539 nan 8.380 nan 0.000 0.477 77 N N 2.350 121.054 118.700 0.008 0.000 2.424 77 N HA 0.119 5.072 4.740 0.355 0.000 0.178 77 N C 0.877 176.332 175.510 -0.091 0.000 1.060 77 N CA 0.537 53.569 53.050 -0.030 0.000 0.901 77 N CB 0.234 38.706 38.487 -0.025 0.000 0.979 77 N HN 0.742 nan 8.380 nan 0.000 0.451 78 G N 0.245 109.005 108.800 -0.067 0.000 2.148 78 G HA2 -0.307 3.866 3.960 0.355 0.000 0.254 78 G HA3 -0.307 3.866 3.960 0.355 0.000 0.254 78 G C 0.827 175.647 174.900 -0.134 0.000 0.981 78 G CA 1.130 46.182 45.100 -0.079 0.000 0.670 78 G HN 0.485 nan 8.290 nan 0.000 0.528 79 T N -2.885 111.557 114.554 -0.187 0.000 3.041 79 T HA 0.454 5.017 4.350 0.355 0.000 0.276 79 T C 0.398 174.999 174.700 -0.165 0.000 0.948 79 T CA 0.580 62.531 62.100 -0.248 0.000 0.885 79 T CB 0.848 69.361 68.868 -0.591 0.000 1.175 79 T HN 0.321 nan 8.240 nan 0.000 0.529 80 E N 2.020 122.115 120.200 -0.176 0.000 2.366 80 E HA 0.484 5.047 4.350 0.355 0.000 0.266 80 E C -0.362 176.031 176.600 -0.345 0.000 1.051 80 E CA -0.014 56.189 56.400 -0.328 0.000 0.884 80 E CB 0.593 29.980 29.700 -0.522 0.000 1.006 80 E HN 0.471 nan 8.360 nan 0.000 0.417 81 Q N 1.525 121.077 119.800 -0.413 0.000 2.337 81 Q HA 0.414 4.967 4.340 0.355 0.000 0.270 81 Q C -1.309 174.409 176.000 -0.470 0.000 1.043 81 Q CA -0.690 54.931 55.803 -0.304 0.000 0.794 81 Q CB 1.598 30.260 28.738 -0.127 0.000 1.281 81 Q HN 0.496 nan 8.270 nan 0.000 0.446 82 Y N 0.595 120.827 120.300 -0.114 0.000 2.335 82 Y HA 0.619 5.381 4.550 0.354 0.000 0.338 82 Y C -0.347 175.455 175.900 -0.164 0.000 0.977 82 Y CA -0.945 57.046 58.100 -0.182 0.000 1.114 82 Y CB 1.844 40.160 38.460 -0.240 0.000 1.182 82 Y HN 0.357 nan 8.280 nan 0.000 0.463 83 V N 2.898 122.778 119.914 -0.057 0.000 2.777 83 V HA 0.776 5.109 4.120 0.355 0.000 0.306 83 V C -0.086 175.956 176.094 -0.087 0.000 1.112 83 V CA -0.567 61.695 62.300 -0.064 0.000 0.917 83 V CB 1.662 33.448 31.823 -0.062 0.000 1.018 83 V HN 0.904 nan 8.190 nan 0.000 0.426 84 G N 4.421 113.181 108.800 -0.065 0.000 2.544 84 G HA2 0.442 4.614 3.960 0.355 0.000 0.242 84 G HA3 0.442 4.614 3.960 0.355 0.000 0.242 84 G C -0.386 174.486 174.900 -0.046 0.000 1.247 84 G CA -0.249 44.826 45.100 -0.041 0.000 0.840 84 G HN 0.969 nan 8.290 nan 0.000 0.578 85 V N 1.736 121.637 119.914 -0.021 0.000 2.432 85 V HA 0.130 4.462 4.120 0.355 0.000 0.271 85 V C 1.167 177.238 176.094 -0.039 0.000 1.046 85 V CA -0.004 62.274 62.300 -0.037 0.000 0.945 85 V CB 1.181 33.002 31.823 -0.004 0.000 0.992 85 V HN 1.008 nan 8.190 nan 0.000 0.471 86 Q N 4.145 123.892 119.800 -0.089 0.000 2.259 86 Q HA 0.176 4.729 4.340 0.355 0.000 0.201 86 Q C 0.744 176.699 176.000 -0.075 0.000 0.938 86 Q CA 0.775 56.527 55.803 -0.085 0.000 0.872 86 Q CB 0.532 29.194 28.738 -0.127 0.000 0.971 86 Q HN 0.682 nan 8.270 nan 0.000 0.494 87 K N 0.266 120.604 120.400 -0.103 0.000 2.523 87 K HA 0.429 4.962 4.320 0.355 0.000 0.257 87 K C -1.762 174.829 176.600 -0.016 0.000 0.932 87 K CA -0.491 55.763 56.287 -0.055 0.000 0.812 87 K CB 1.577 34.035 32.500 -0.071 0.000 1.326 87 K HN 0.047 nan 8.250 nan 0.000 0.433 88 I N 3.896 124.492 120.570 0.043 0.000 2.389 88 I HA 0.302 4.685 4.170 0.355 0.000 0.288 88 I C -0.837 175.356 176.117 0.127 0.000 0.999 88 I CA -1.145 60.205 61.300 0.084 0.000 1.129 88 I CB 1.998 40.037 38.000 0.065 0.000 1.288 88 I HN 0.210 nan 8.210 nan 0.000 0.444 89 V N 7.382 127.408 119.914 0.187 0.000 2.304 89 V HA 0.293 4.626 4.120 0.355 0.000 0.278 89 V C 0.179 176.442 176.094 0.283 0.000 1.018 89 V CA -0.646 61.779 62.300 0.209 0.000 0.814 89 V CB 1.482 33.416 31.823 0.185 0.000 1.021 89 V HN 0.399 nan 8.190 nan 0.000 0.440 90 V N 3.751 123.802 119.914 0.227 0.000 2.686 90 V HA 0.247 4.580 4.120 0.355 0.000 0.295 90 V C 0.684 176.922 176.094 0.239 0.000 1.057 90 V CA -0.648 61.767 62.300 0.193 0.000 1.012 90 V CB 1.209 33.113 31.823 0.135 0.000 1.006 90 V HN 0.806 nan 8.190 nan 0.000 0.477 91 H N 6.993 126.030 119.070 -0.055 0.000 3.034 91 H HA 0.039 4.806 4.556 0.352 0.000 0.324 91 H C -1.648 173.637 175.328 -0.073 0.000 1.015 91 H CA -1.171 54.681 56.048 -0.326 0.000 1.429 91 H CB 1.671 31.030 29.762 -0.672 0.000 1.429 91 H HN 0.366 nan 8.280 nan 0.000 0.585 92 P HA -0.119 nan 4.420 nan 0.000 0.226 92 P C 0.274 177.706 177.300 0.220 0.000 1.153 92 P CA 1.092 64.172 63.100 -0.034 0.000 0.777 92 P CB 0.062 31.679 31.700 -0.139 0.000 0.794 93 Y N -2.719 117.685 120.300 0.174 0.000 2.457 93 Y HA 0.158 4.922 4.550 0.356 0.000 0.263 93 Y C 1.244 177.097 175.900 -0.079 0.000 1.164 93 Y CA -1.916 56.058 58.100 -0.210 0.000 1.274 93 Y CB -1.255 36.644 38.460 -0.935 0.000 1.097 93 Y HN 0.065 nan 8.280 nan 0.000 0.523 94 W N 3.247 124.632 121.300 0.141 0.000 2.223 94 W HA 0.122 5.006 4.660 0.374 0.000 0.334 94 W C -0.584 176.007 176.519 0.120 0.000 1.334 94 W CA 0.315 57.757 57.345 0.161 0.000 1.246 94 W CB 0.660 30.190 29.460 0.117 0.000 1.184 94 W HN 0.058 nan 8.180 nan 0.000 0.563 95 N N 3.940 122.100 118.700 -0.900 0.000 2.504 95 N HA 0.038 4.991 4.740 0.355 0.000 0.280 95 N C 0.603 175.279 175.510 -1.390 0.000 1.052 95 N CA -0.149 52.383 53.050 -0.863 0.000 0.887 95 N CB 1.588 39.836 38.487 -0.398 0.000 1.323 95 N HN 0.485 nan 8.380 nan 0.000 0.509 96 T N 1.385 115.289 114.554 -1.083 0.000 2.822 96 T HA -0.128 4.434 4.350 0.355 0.000 0.270 96 T C 0.384 174.870 174.700 -0.357 0.000 1.064 96 T CA 1.572 63.346 62.100 -0.543 0.000 1.131 96 T CB -0.055 68.759 68.868 -0.089 0.000 0.858 96 T HN 0.458 nan 8.240 nan 0.000 0.483 97 D N 0.727 120.929 120.400 -0.330 0.000 2.349 97 D HA 0.191 5.044 4.640 0.355 0.000 0.224 97 D C 0.565 176.731 176.300 -0.224 0.000 1.029 97 D CA 0.342 54.215 54.000 -0.212 0.000 0.879 97 D CB 0.125 40.832 40.800 -0.156 0.000 0.906 97 D HN 0.489 nan 8.370 nan 0.000 0.528 98 D N -2.339 117.865 120.400 -0.326 0.000 3.057 98 D HA 0.541 5.393 4.640 0.355 0.000 0.328 98 D C -0.087 176.047 176.300 -0.277 0.000 1.317 98 D CA 0.362 54.208 54.000 -0.256 0.000 0.973 98 D CB 0.583 41.269 40.800 -0.190 0.000 1.424 98 D HN -0.172 nan 8.370 nan 0.000 0.569 99 A N -1.322 121.458 122.820 -0.067 0.000 3.612 99 A HA 0.315 4.847 4.320 0.355 0.000 0.226 99 A C 1.581 179.069 177.584 -0.161 0.000 0.966 99 A CA 1.405 53.417 52.037 -0.041 0.000 1.801 99 A CB -2.299 16.727 19.000 0.044 0.000 0.830 99 A HN 2.055 nan 8.150 nan 0.000 0.752 100 G N -2.371 106.378 108.800 -0.086 0.000 2.512 100 G HA2 0.228 4.401 3.960 0.355 0.000 0.210 100 G HA3 0.228 4.401 3.960 0.355 0.000 0.210 100 G C 0.356 175.217 174.900 -0.065 0.000 1.295 100 G CA 0.647 45.630 45.100 -0.194 0.000 0.934 100 G HN 1.944 nan 8.290 nan 0.000 0.554 101 Y N -1.643 118.715 120.300 0.097 0.000 4.177 101 Y HA -0.152 4.609 4.550 0.352 0.000 0.227 101 Y C 0.762 176.607 175.900 -0.090 0.000 1.154 101 Y CA 0.848 58.875 58.100 -0.122 0.000 1.887 101 Y CB -1.985 36.429 38.460 -0.077 0.000 1.594 101 Y HN 0.748 nan 8.280 nan 0.000 0.668 102 D N 1.623 121.991 120.400 -0.053 0.000 2.558 102 D HA 0.507 5.360 4.640 0.355 0.000 0.221 102 D C -0.106 175.939 176.300 -0.424 0.000 1.143 102 D CA 0.302 54.101 54.000 -0.335 0.000 1.010 102 D CB -0.288 40.438 40.800 -0.123 0.000 1.068 102 D HN 0.478 nan 8.370 nan 0.000 0.511 103 I N 0.914 121.193 120.570 -0.484 0.000 2.787 103 I HA 0.636 5.018 4.170 0.355 0.000 0.294 103 I C -1.902 174.067 176.117 -0.247 0.000 1.365 103 I CA -0.556 60.508 61.300 -0.394 0.000 1.029 103 I CB 1.728 39.380 38.000 -0.581 0.000 1.313 103 I HN 0.247 nan 8.210 nan 0.000 0.431 104 A N 7.117 129.915 122.820 -0.037 0.000 2.572 104 A HA 0.820 5.353 4.320 0.355 0.000 0.295 104 A C -2.112 175.612 177.584 0.234 0.000 1.072 104 A CA -0.534 51.587 52.037 0.141 0.000 0.691 104 A CB 1.775 20.774 19.000 -0.001 0.000 1.291 104 A HN 0.602 nan 8.150 nan 0.000 0.404 105 L N 1.495 122.899 121.223 0.302 0.000 2.346 105 L HA 0.600 5.153 4.340 0.355 0.000 0.276 105 L C -1.018 176.059 176.870 0.345 0.000 1.006 105 L CA -0.528 54.487 54.840 0.292 0.000 0.817 105 L CB 1.691 43.841 42.059 0.151 0.000 1.272 105 L HN 0.601 nan 8.230 nan 0.000 0.421 106 L N 3.521 124.930 121.223 0.311 0.000 2.325 106 L HA 0.554 5.107 4.340 0.355 0.000 0.281 106 L C -0.136 176.688 176.870 -0.077 0.000 1.004 106 L CA -0.513 54.398 54.840 0.118 0.000 0.823 106 L CB 1.724 43.814 42.059 0.053 0.000 1.236 106 L HN 0.572 nan 8.230 nan 0.000 0.415 107 R N 3.649 123.858 120.500 -0.486 0.000 2.265 107 R HA 0.546 5.099 4.340 0.355 0.000 0.314 107 R C -0.765 175.237 176.300 -0.497 0.000 1.053 107 R CA -0.497 54.980 56.100 -1.038 0.000 0.931 107 R CB 0.750 30.233 30.300 -1.361 0.000 1.024 107 R HN 0.603 nan 8.270 nan 0.000 0.457 108 L N 3.554 124.523 121.223 -0.423 0.000 2.399 108 L HA 0.281 4.834 4.340 0.355 0.000 0.266 108 L C 1.422 178.170 176.870 -0.204 0.000 1.114 108 L CA -0.361 54.341 54.840 -0.230 0.000 0.804 108 L CB 1.360 43.321 42.059 -0.163 0.000 1.146 108 L HN 0.825 nan 8.230 nan 0.000 0.451 109 A N 1.705 124.447 122.820 -0.130 0.000 2.015 109 A HA -0.030 4.503 4.320 0.355 0.000 0.219 109 A C 0.716 178.249 177.584 -0.084 0.000 1.163 109 A CA 1.116 53.094 52.037 -0.099 0.000 0.646 109 A CB -0.072 18.891 19.000 -0.061 0.000 0.806 109 A HN 0.775 nan 8.150 nan 0.000 0.448 110 Q N -1.471 118.280 119.800 -0.081 0.000 2.451 110 Q HA 0.562 5.114 4.340 0.355 0.000 0.281 110 Q C -0.914 175.048 176.000 -0.065 0.000 1.099 110 Q CA -0.343 55.423 55.803 -0.061 0.000 0.806 110 Q CB 2.027 30.741 28.738 -0.040 0.000 1.419 110 Q HN 0.142 nan 8.270 nan 0.000 0.427 111 S N 0.643 116.316 115.700 -0.045 0.000 2.489 111 S HA 0.411 5.094 4.470 0.355 0.000 0.277 111 S C -0.062 174.527 174.600 -0.018 0.000 1.230 111 S CA -0.744 57.438 58.200 -0.030 0.000 1.053 111 S CB 0.303 63.495 63.200 -0.014 0.000 0.955 111 S HN 0.451 nan 8.310 nan 0.000 0.488 112 V N 2.435 122.341 119.914 -0.012 0.000 3.003 112 V HA 0.498 4.831 4.120 0.355 0.000 0.305 112 V C 0.348 176.445 176.094 0.005 0.000 1.078 112 V CA -0.512 61.784 62.300 -0.007 0.000 1.083 112 V CB 0.533 32.351 31.823 -0.008 0.000 1.039 112 V HN 0.685 nan 8.190 nan 0.000 0.481 113 T N 5.056 119.614 114.554 0.007 0.000 2.806 113 T HA 0.554 5.117 4.350 0.355 0.000 0.290 113 T C -0.049 174.665 174.700 0.024 0.000 0.966 113 T CA -0.280 61.829 62.100 0.014 0.000 1.060 113 T CB 0.699 69.576 68.868 0.014 0.000 0.927 113 T HN 0.598 nan 8.240 nan 0.000 0.485 114 L N 4.442 125.679 121.223 0.024 0.000 2.350 114 L HA 0.548 5.101 4.340 0.355 0.000 0.275 114 L C 0.458 177.341 176.870 0.021 0.000 1.099 114 L CA -0.621 54.235 54.840 0.025 0.000 0.808 114 L CB 0.516 42.588 42.059 0.021 0.000 1.149 114 L HN 0.823 nan 8.230 nan 0.000 0.442 115 N N -1.304 117.407 118.700 0.018 0.000 3.449 115 N HA 0.069 5.021 4.740 0.355 0.000 0.312 115 N C 0.155 175.614 175.510 -0.084 0.000 1.557 115 N CA -0.208 52.838 53.050 -0.007 0.000 0.864 115 N CB 0.394 38.913 38.487 0.053 0.000 1.799 115 N HN 0.319 nan 8.380 nan 0.000 0.554 116 S N -1.981 113.580 115.700 -0.232 0.000 2.507 116 S HA -0.076 4.606 4.470 0.355 0.000 0.235 116 S C 0.429 174.721 174.600 -0.513 0.000 0.988 116 S CA 0.701 58.649 58.200 -0.420 0.000 0.944 116 S CB -0.786 62.077 63.200 -0.562 0.000 0.762 116 S HN 0.546 nan 8.310 nan 0.000 0.526 117 Y N 0.695 120.986 120.300 -0.016 0.000 2.449 117 Y HA 0.519 5.279 4.550 0.349 0.000 0.254 117 Y C 0.254 176.168 175.900 0.022 0.000 1.140 117 Y CA -0.573 57.527 58.100 -0.000 0.000 1.272 117 Y CB 0.612 39.073 38.460 0.001 0.000 1.114 117 Y HN 0.116 nan 8.280 nan 0.000 0.525 118 V N 1.839 121.820 119.914 0.111 0.000 2.509 118 V HA 0.399 4.731 4.120 0.355 0.000 0.289 118 V C -0.780 175.348 176.094 0.056 0.000 1.026 118 V CA -0.771 61.584 62.300 0.092 0.000 0.872 118 V CB 1.360 33.232 31.823 0.081 0.000 1.017 118 V HN -0.018 nan 8.190 nan 0.000 0.436 119 Q N 3.118 122.956 119.800 0.064 0.000 2.456 119 Q HA 0.619 5.172 4.340 0.355 0.000 0.284 119 Q C -0.968 175.078 176.000 0.076 0.000 1.061 119 Q CA -0.787 55.048 55.803 0.054 0.000 0.799 119 Q CB 3.343 32.103 28.738 0.037 0.000 1.445 119 Q HN 0.596 nan 8.270 nan 0.000 0.411 120 L N 0.782 122.047 121.223 0.070 0.000 2.426 120 L HA 0.381 4.933 4.340 0.355 0.000 0.271 120 L C 1.041 177.969 176.870 0.097 0.000 1.169 120 L CA -0.370 54.519 54.840 0.081 0.000 0.836 120 L CB 0.321 42.420 42.059 0.067 0.000 1.112 120 L HN 0.656 nan 8.230 nan 0.000 0.465 121 G N 2.230 111.097 108.800 0.111 0.000 2.442 121 G HA2 0.372 4.545 3.960 0.355 0.000 0.249 121 G HA3 0.372 4.545 3.960 0.355 0.000 0.249 121 G C -0.307 174.654 174.900 0.103 0.000 1.263 121 G CA -0.436 44.742 45.100 0.131 0.000 0.846 121 G HN 0.345 nan 8.290 nan 0.000 0.555 122 V N 3.798 123.784 119.914 0.120 0.000 2.408 122 V HA 0.218 4.550 4.120 0.355 0.000 0.267 122 V C 0.593 176.725 176.094 0.063 0.000 1.047 122 V CA -0.257 62.097 62.300 0.090 0.000 0.937 122 V CB 0.608 32.499 31.823 0.112 0.000 0.999 122 V HN 0.463 nan 8.190 nan 0.000 0.472 123 L N 7.407 128.642 121.223 0.020 0.000 2.379 123 L HA 0.520 5.072 4.340 0.355 0.000 0.269 123 L C -2.106 174.719 176.870 -0.075 0.000 1.084 123 L CA -1.894 52.928 54.840 -0.031 0.000 0.802 123 L CB 1.430 43.477 42.059 -0.020 0.000 1.175 123 L HN 0.398 nan 8.230 nan 0.000 0.448 124 P HA 0.170 nan 4.420 nan 0.000 0.274 124 P C -0.757 176.483 177.300 -0.099 0.000 1.246 124 P CA -0.521 62.451 63.100 -0.214 0.000 0.795 124 P CB 0.461 31.845 31.700 -0.527 0.000 1.006 125 R N 0.504 120.974 120.500 -0.050 0.000 2.679 125 R HA 0.325 4.878 4.340 0.355 0.000 0.268 125 R C 0.393 176.677 176.300 -0.026 0.000 1.044 125 R CA -0.225 55.860 56.100 -0.025 0.000 1.105 125 R CB 0.093 30.390 30.300 -0.005 0.000 0.989 125 R HN 0.557 nan 8.270 nan 0.000 0.447 126 A N 1.396 124.206 122.820 -0.016 0.000 2.567 126 A HA 0.290 4.823 4.320 0.355 0.000 0.240 126 A C 1.360 178.936 177.584 -0.013 0.000 1.053 126 A CA 0.900 52.929 52.037 -0.013 0.000 0.755 126 A CB -0.344 18.652 19.000 -0.007 0.000 0.978 126 A HN 0.955 nan 8.150 nan 0.000 0.507 127 G N 1.933 110.722 108.800 -0.018 0.000 2.199 127 G HA2 -0.223 3.950 3.960 0.355 0.000 0.254 127 G HA3 -0.223 3.950 3.960 0.355 0.000 0.254 127 G C 0.491 175.390 174.900 -0.002 0.000 0.982 127 G CA 0.506 45.596 45.100 -0.017 0.000 0.632 127 G HN 1.274 nan 8.290 nan 0.000 0.529 128 T N 2.450 117.011 114.554 0.011 0.000 2.888 128 T HA 0.490 5.053 4.350 0.355 0.000 0.301 128 T C 0.376 175.119 174.700 0.071 0.000 1.001 128 T CA 0.407 62.536 62.100 0.048 0.000 1.147 128 T CB 1.094 70.012 68.868 0.083 0.000 0.931 128 T HN 0.264 nan 8.240 nan 0.000 0.541 129 I N 4.037 124.641 120.570 0.057 0.000 2.436 129 I HA 0.350 4.733 4.170 0.355 0.000 0.289 129 I C 0.123 176.260 176.117 0.032 0.000 1.010 129 I CA -0.793 60.535 61.300 0.046 0.000 1.098 129 I CB 1.545 39.554 38.000 0.015 0.000 1.266 129 I HN 0.484 nan 8.210 nan 0.000 0.434 130 L N 4.472 125.700 121.223 0.009 0.000 2.371 130 L HA 0.481 5.033 4.340 0.355 0.000 0.272 130 L C 1.018 177.866 176.870 -0.037 0.000 1.124 130 L CA -0.557 54.255 54.840 -0.048 0.000 0.816 130 L CB 1.129 43.102 42.059 -0.144 0.000 1.129 130 L HN 0.706 nan 8.230 nan 0.000 0.448 131 A N 2.725 125.522 122.820 -0.038 0.000 2.507 131 A HA -0.032 4.501 4.320 0.355 0.000 0.235 131 A C 0.286 177.848 177.584 -0.037 0.000 1.070 131 A CA -0.169 51.851 52.037 -0.028 0.000 0.768 131 A CB -0.173 18.811 19.000 -0.026 0.000 1.011 131 A HN 0.824 nan 8.150 nan 0.000 0.502 132 N N 0.636 119.319 118.700 -0.028 0.000 2.353 132 N HA -0.058 4.895 4.740 0.355 0.000 0.248 132 N C 0.583 176.069 175.510 -0.040 0.000 1.240 132 N CA 1.557 54.586 53.050 -0.035 0.000 0.862 132 N CB -0.060 38.408 38.487 -0.031 0.000 1.086 132 N HN 0.774 nan 8.380 nan 0.000 0.453 133 N N 0.105 118.774 118.700 -0.050 0.000 2.776 133 N HA -0.213 4.740 4.740 0.355 0.000 0.250 133 N C -1.321 174.149 175.510 -0.066 0.000 1.112 133 N CA 0.953 53.972 53.050 -0.053 0.000 0.733 133 N CB -1.261 37.213 38.487 -0.022 0.000 1.097 133 N HN 0.440 nan 8.380 nan 0.000 0.558 134 S N 0.965 116.611 115.700 -0.090 0.000 2.576 134 S HA 0.311 4.994 4.470 0.355 0.000 0.276 134 S C -2.278 172.238 174.600 -0.139 0.000 1.339 134 S CA -0.628 57.512 58.200 -0.100 0.000 1.039 134 S CB 1.046 64.168 63.200 -0.130 0.000 0.902 134 S HN 0.182 nan 8.310 nan 0.000 0.516 135 P HA 0.364 nan 4.420 nan 0.000 0.282 135 P C -1.039 176.218 177.300 -0.072 0.000 1.274 135 P CA -0.247 62.821 63.100 -0.054 0.000 0.770 135 P CB 0.076 31.881 31.700 0.175 0.000 0.867 136 c N 3.620 122.062 118.600 -0.263 0.000 3.090 136 c HA 0.544 5.327 4.570 0.355 0.000 0.305 136 c C -0.871 173.059 174.090 -0.267 0.000 1.292 136 c CA -0.475 55.780 56.329 -0.123 0.000 1.482 136 c CB 1.418 43.793 42.510 -0.225 0.000 1.897 136 c HN 0.498 nan 8.230 nan 0.000 0.469 137 Y N 0.927 121.241 120.300 0.024 0.000 2.376 137 Y HA 0.641 5.401 4.550 0.351 0.000 0.340 137 Y C 0.188 175.982 175.900 -0.176 0.000 0.965 137 Y CA -0.503 57.560 58.100 -0.062 0.000 1.078 137 Y CB 1.254 39.627 38.460 -0.145 0.000 1.193 137 Y HN 0.636 nan 8.280 nan 0.000 0.452 138 I N 3.509 124.083 120.570 0.006 0.000 2.532 138 I HA 0.445 4.828 4.170 0.355 0.000 0.292 138 I C -0.320 175.737 176.117 -0.099 0.000 1.014 138 I CA -0.082 61.203 61.300 -0.024 0.000 1.340 138 I CB 0.891 38.957 38.000 0.110 0.000 1.422 138 I HN 0.792 nan 8.210 nan 0.000 0.528 139 T N 2.747 117.197 114.554 -0.172 0.000 2.893 139 T HA 0.922 5.485 4.350 0.355 0.000 0.291 139 T C -0.393 174.190 174.700 -0.194 0.000 1.028 139 T CA -0.506 61.432 62.100 -0.270 0.000 0.995 139 T CB 1.899 70.471 68.868 -0.493 0.000 1.051 139 T HN 1.047 nan 8.240 nan 0.000 0.470 140 G N -0.018 108.608 108.800 -0.290 0.000 2.313 140 G HA2 0.354 4.527 3.960 0.355 0.000 0.296 140 G HA3 0.354 4.527 3.960 0.355 0.000 0.296 140 G C -1.097 173.605 174.900 -0.331 0.000 1.356 140 G CA -0.850 44.106 45.100 -0.240 0.000 0.833 140 G HN 0.674 nan 8.290 nan 0.000 0.552 141 W N 1.056 122.309 121.300 -0.078 0.000 3.239 141 W HA 0.365 5.113 4.660 0.147 0.000 0.368 141 W C 1.207 177.655 176.519 -0.118 0.000 1.154 141 W CA -0.067 57.158 57.345 -0.201 0.000 1.860 141 W CB 0.748 29.895 29.460 -0.522 0.000 1.094 141 W HN 0.823 nan 8.180 nan 0.000 0.643 142 G N 1.116 110.027 108.800 0.184 0.000 2.683 142 G HA2 0.263 4.436 3.960 0.355 0.000 0.260 142 G HA3 0.263 4.436 3.960 0.355 0.000 0.260 142 G C 0.118 175.091 174.900 0.123 0.000 1.238 142 G CA -0.656 44.553 45.100 0.181 0.000 0.934 142 G HN -0.053 nan 8.290 nan 0.000 0.534 143 L N -0.269 121.024 121.223 0.117 0.000 2.543 143 L HA 0.054 4.606 4.340 0.355 0.000 0.285 143 L C 2.012 178.925 176.870 0.071 0.000 1.236 143 L CA 0.472 55.366 54.840 0.090 0.000 0.871 143 L CB 0.505 42.615 42.059 0.084 0.000 1.121 143 L HN 0.779 nan 8.230 nan 0.000 0.501 144 T N -0.875 113.715 114.554 0.060 0.000 3.081 144 T HA 0.217 4.780 4.350 0.355 0.000 0.250 144 T C 0.786 175.513 174.700 0.046 0.000 1.100 144 T CA -0.041 62.089 62.100 0.050 0.000 1.038 144 T CB 0.260 69.154 68.868 0.044 0.000 0.962 144 T HN 0.602 nan 8.240 nan 0.000 0.516 148 N N 0.329 119.056 118.700 0.044 0.000 2.714 148 N HA -0.159 4.794 4.740 0.355 0.000 0.250 148 N C 0.585 176.120 175.510 0.043 0.000 1.117 148 N CA 1.522 54.597 53.050 0.042 0.000 0.719 148 N CB -0.917 37.590 38.487 0.034 0.000 1.081 148 N HN 0.926 nan 8.380 nan 0.000 0.557 149 G N -0.258 108.570 108.800 0.048 0.000 2.882 149 G HA2 0.521 4.694 3.960 0.355 0.000 0.164 149 G HA3 0.521 4.694 3.960 0.355 0.000 0.164 149 G C 0.037 174.970 174.900 0.055 0.000 1.429 149 G CA 0.048 45.176 45.100 0.047 0.000 1.059 149 G HN 0.340 nan 8.290 nan 0.000 0.581 150 Q N -1.138 118.696 119.800 0.057 0.000 2.433 150 Q HA 0.619 5.171 4.340 0.355 0.000 0.279 150 Q C -0.830 175.213 176.000 0.072 0.000 1.105 150 Q CA -0.920 54.920 55.803 0.063 0.000 0.815 150 Q CB 1.849 30.619 28.738 0.052 0.000 1.403 150 Q HN 0.358 nan 8.270 nan 0.000 0.435 151 L N 1.492 122.765 121.223 0.083 0.000 2.506 151 L HA 0.243 4.796 4.340 0.355 0.000 0.281 151 L C 0.518 177.434 176.870 0.077 0.000 1.228 151 L CA -0.126 54.769 54.840 0.091 0.000 0.850 151 L CB 0.243 42.355 42.059 0.089 0.000 1.110 151 L HN 0.866 nan 8.230 nan 0.000 0.496 152 A N 2.642 125.518 122.820 0.093 0.000 2.425 152 A HA 0.124 4.657 4.320 0.355 0.000 0.242 152 A C 0.826 178.487 177.584 0.128 0.000 1.077 152 A CA -0.096 51.997 52.037 0.094 0.000 0.781 152 A CB 0.472 19.516 19.000 0.073 0.000 1.020 152 A HN 0.908 nan 8.150 nan 0.000 0.494 153 Q N -0.282 119.577 119.800 0.098 0.000 2.204 153 Q HA 0.010 4.563 4.340 0.355 0.000 0.198 153 Q C 0.507 176.596 176.000 0.149 0.000 0.946 153 Q CA 1.392 57.250 55.803 0.091 0.000 0.859 153 Q CB -0.003 28.765 28.738 0.051 0.000 0.946 153 Q HN 0.938 nan 8.270 nan 0.000 0.474 154 T N -1.433 113.174 114.554 0.088 0.000 2.888 154 T HA 0.450 5.013 4.350 0.355 0.000 0.284 154 T C -0.285 174.275 174.700 -0.234 0.000 1.017 154 T CA -0.949 61.104 62.100 -0.079 0.000 1.022 154 T CB 1.627 70.413 68.868 -0.135 0.000 1.013 154 T HN -0.003 nan 8.240 nan 0.000 0.465 155 L N 2.713 123.594 121.223 -0.569 0.000 2.540 155 L HA 0.208 4.761 4.340 0.355 0.000 0.276 155 L C 0.062 176.682 176.870 -0.417 0.000 1.212 155 L CA 0.804 55.103 54.840 -0.901 0.000 0.893 155 L CB -0.068 41.521 42.059 -0.783 0.000 1.138 155 L HN 0.635 nan 8.230 nan 0.000 0.491 156 Q N 4.645 124.220 119.800 -0.375 0.000 2.257 156 Q HA 0.439 4.992 4.340 0.355 0.000 0.262 156 Q C -1.015 174.908 176.000 -0.130 0.000 0.997 156 Q CA -0.552 55.158 55.803 -0.156 0.000 0.873 156 Q CB 1.987 30.667 28.738 -0.097 0.000 1.312 156 Q HN 0.755 nan 8.270 nan 0.000 0.450 157 Q N -0.704 119.088 119.800 -0.013 0.000 2.397 157 Q HA 0.884 5.436 4.340 0.355 0.000 0.275 157 Q C -1.646 174.456 176.000 0.171 0.000 1.090 157 Q CA -1.136 54.690 55.803 0.038 0.000 0.809 157 Q CB 2.275 31.057 28.738 0.074 0.000 1.362 157 Q HN 0.527 nan 8.270 nan 0.000 0.431 158 A N 1.778 124.739 122.820 0.235 0.000 2.449 158 A HA 0.479 5.012 4.320 0.355 0.000 0.302 158 A C -2.091 175.624 177.584 0.219 0.000 1.048 158 A CA -0.664 51.518 52.037 0.241 0.000 0.708 158 A CB 1.303 20.380 19.000 0.127 0.000 1.274 158 A HN 0.723 nan 8.150 nan 0.000 0.410 159 Y N 2.785 123.056 120.300 -0.048 0.000 2.436 159 Y HA 0.554 5.316 4.550 0.353 0.000 0.343 159 Y C -0.757 175.032 175.900 -0.184 0.000 1.008 159 Y CA -0.252 57.609 58.100 -0.398 0.000 1.241 159 Y CB 0.345 38.596 38.460 -0.347 0.000 1.153 159 Y HN 0.481 nan 8.280 nan 0.000 0.521 160 L N 10.029 130.910 121.223 -0.570 0.000 2.427 160 L HA 0.397 4.949 4.340 0.355 0.000 0.264 160 L C -2.525 174.050 176.870 -0.493 0.000 0.989 160 L CA -2.172 52.447 54.840 -0.369 0.000 0.865 160 L CB 1.559 43.536 42.059 -0.137 0.000 1.209 160 L HN 0.527 nan 8.230 nan 0.000 0.430 161 P HA 0.077 nan 4.420 nan 0.000 0.271 161 P C 0.094 177.275 177.300 -0.197 0.000 1.218 161 P CA -0.169 62.710 63.100 -0.368 0.000 0.780 161 P CB 0.577 32.136 31.700 -0.235 0.000 0.901 162 T N -0.751 113.701 114.554 -0.170 0.000 2.900 162 T HA 0.281 4.844 4.350 0.355 0.000 0.307 162 T C -0.020 174.646 174.700 -0.057 0.000 1.065 162 T CA -0.437 61.600 62.100 -0.105 0.000 1.105 162 T CB 0.073 68.875 68.868 -0.110 0.000 0.979 162 T HN 0.092 nan 8.240 nan 0.000 0.544 163 V N 3.727 123.628 119.914 -0.023 0.000 2.376 163 V HA 0.316 4.649 4.120 0.355 0.000 0.287 163 V C 0.034 176.108 176.094 -0.035 0.000 1.015 163 V CA -1.118 61.163 62.300 -0.032 0.000 0.834 163 V CB 0.990 32.812 31.823 -0.001 0.000 1.001 163 V HN 1.147 nan 8.190 nan 0.000 0.428 164 D N 2.843 123.215 120.400 -0.047 0.000 2.361 164 D HA -0.063 4.790 4.640 0.355 0.000 0.239 164 D C 1.072 177.378 176.300 0.011 0.000 1.200 164 D CA -0.183 53.816 54.000 -0.001 0.000 0.915 164 D CB 0.688 41.491 40.800 0.004 0.000 1.170 164 D HN 0.454 nan 8.370 nan 0.000 0.444 165 Y N 0.962 121.237 120.300 -0.042 0.000 2.165 165 Y HA -0.217 4.545 4.550 0.353 0.000 0.286 165 Y C 2.461 178.338 175.900 -0.038 0.000 1.155 165 Y CA 2.689 60.772 58.100 -0.029 0.000 1.164 165 Y CB -0.673 37.777 38.460 -0.017 0.000 0.978 165 Y HN 0.498 nan 8.280 nan 0.000 0.513 166 A N 0.209 123.005 122.820 -0.041 0.000 1.908 166 A HA -0.192 4.341 4.320 0.355 0.000 0.218 166 A C 2.287 179.734 177.584 -0.229 0.000 1.181 166 A CA 2.191 54.149 52.037 -0.132 0.000 0.627 166 A CB -1.052 17.936 19.000 -0.020 0.000 0.818 166 A HN 0.596 nan 8.150 nan 0.000 0.445 167 I N -0.245 120.176 120.570 -0.249 0.000 2.339 167 I HA -0.211 4.172 4.170 0.355 0.000 0.245 167 I C 2.671 178.456 176.117 -0.553 0.000 1.096 167 I CA 1.192 62.246 61.300 -0.410 0.000 1.408 167 I CB -0.391 37.335 38.000 -0.457 0.000 1.092 167 I HN 0.621 nan 8.210 nan 0.000 0.423 168 C N -0.156 118.912 119.300 -0.387 0.000 2.472 168 C HA 0.063 4.736 4.460 0.355 0.000 0.278 168 C C 1.965 176.941 174.990 -0.024 0.000 1.447 168 C CA -0.137 58.780 59.018 -0.169 0.000 1.773 168 C CB -1.899 25.866 27.740 0.041 0.000 1.793 168 C HN 0.506 nan 8.230 nan 0.000 0.544 169 S N 1.431 116.969 115.700 -0.269 0.000 3.700 169 S HA 0.327 5.010 4.470 0.355 0.000 0.192 169 S C 1.095 175.617 174.600 -0.130 0.000 1.430 169 S CA 0.527 58.578 58.200 -0.248 0.000 0.999 169 S CB -0.584 62.194 63.200 -0.703 0.000 1.411 169 S HN 1.243 nan 8.310 nan 0.000 0.491 170 S N 0.308 116.046 115.700 0.063 0.000 2.569 170 S HA -0.362 4.321 4.470 0.355 0.000 0.331 170 S C 0.719 175.234 174.600 -0.143 0.000 1.248 170 S CA 1.820 59.999 58.200 -0.035 0.000 1.168 170 S CB -1.483 61.687 63.200 -0.051 0.000 0.595 170 S HN 0.783 nan 8.310 nan 0.000 0.517 171 Y N -0.881 119.360 120.300 -0.098 0.000 3.115 171 Y HA 0.469 5.230 4.550 0.353 0.000 0.252 171 Y C 1.934 177.719 175.900 -0.190 0.000 0.907 171 Y CA 0.093 58.105 58.100 -0.147 0.000 1.261 171 Y CB -0.641 37.804 38.460 -0.026 0.000 1.128 171 Y HN 0.200 nan 8.280 nan 0.000 0.541 172 W N 0.288 121.699 121.300 0.186 0.000 3.211 172 W HA 0.346 5.219 4.660 0.356 0.000 0.292 172 W C 1.187 177.750 176.519 0.072 0.000 1.268 172 W CA 0.708 58.124 57.345 0.118 0.000 1.702 172 W CB -0.133 29.410 29.460 0.138 0.000 1.092 172 W HN 0.650 nan 8.180 nan 0.000 0.643 173 G N 1.202 110.141 108.800 0.232 0.000 2.574 173 G HA2 -0.412 3.761 3.960 0.355 0.000 0.282 173 G HA3 -0.412 3.761 3.960 0.355 0.000 0.282 173 G C 0.944 175.921 174.900 0.128 0.000 1.257 173 G CA 0.789 45.967 45.100 0.130 0.000 0.956 173 G HN 0.380 nan 8.290 nan 0.000 0.560 174 S N -0.665 115.098 115.700 0.104 0.000 2.720 174 S HA 0.153 4.835 4.470 0.355 0.000 0.222 174 S C 1.894 176.568 174.600 0.123 0.000 0.958 174 S CA 1.535 59.796 58.200 0.102 0.000 0.943 174 S CB -0.022 63.225 63.200 0.077 0.000 0.779 174 S HN 0.865 nan 8.310 nan 0.000 0.526 175 T N 1.856 116.518 114.554 0.179 0.000 2.746 175 T HA -0.015 4.548 4.350 0.355 0.000 0.267 175 T C 0.952 175.740 174.700 0.147 0.000 1.039 175 T CA 1.030 63.239 62.100 0.180 0.000 1.142 175 T CB -0.258 68.836 68.868 0.378 0.000 0.866 175 T HN 0.416 nan 8.240 nan 0.000 0.444 176 V N 1.762 121.779 119.914 0.171 0.000 2.834 176 V HA 0.386 4.718 4.120 0.355 0.000 0.301 176 V C -0.468 175.751 176.094 0.209 0.000 1.066 176 V CA -0.434 61.943 62.300 0.129 0.000 1.052 176 V CB 1.115 32.980 31.823 0.070 0.000 1.021 176 V HN 0.139 nan 8.190 nan 0.000 0.480 177 K N 3.575 124.091 120.400 0.193 0.000 2.400 177 K HA 0.359 4.891 4.320 0.355 0.000 0.246 177 K C 0.352 177.012 176.600 0.100 0.000 0.995 177 K CA -0.805 55.585 56.287 0.171 0.000 0.840 177 K CB 1.121 33.631 32.500 0.018 0.000 1.293 177 K HN 0.604 nan 8.250 nan 0.000 0.445 178 N N 0.448 119.045 118.700 -0.171 0.000 2.520 178 N HA -0.125 4.828 4.740 0.355 0.000 0.185 178 N C 0.788 176.211 175.510 -0.145 0.000 1.068 178 N CA 1.070 53.914 53.050 -0.344 0.000 0.911 178 N CB 0.130 38.283 38.487 -0.556 0.000 0.961 178 N HN 0.527 nan 8.380 nan 0.000 0.446 179 S N -1.271 114.370 115.700 -0.098 0.000 2.650 179 S HA 0.184 4.867 4.470 0.355 0.000 0.219 179 S C 0.482 175.103 174.600 0.035 0.000 0.960 179 S CA -0.170 57.996 58.200 -0.056 0.000 0.925 179 S CB -0.280 62.857 63.200 -0.106 0.000 0.775 179 S HN 0.155 nan 8.310 nan 0.000 0.525 180 M N 0.875 120.493 119.600 0.031 0.000 2.662 180 M HA 0.564 5.256 4.480 0.355 0.000 0.310 180 M C -1.291 175.047 176.300 0.064 0.000 1.204 180 M CA -0.819 54.508 55.300 0.045 0.000 0.891 180 M CB 2.491 35.092 32.600 0.001 0.000 1.732 180 M HN -0.128 nan 8.290 nan 0.000 0.467 181 V N 0.629 120.594 119.914 0.085 0.000 2.555 181 V HA 0.460 4.793 4.120 0.355 0.000 0.302 181 V C -0.864 175.317 176.094 0.145 0.000 1.038 181 V CA -0.765 61.590 62.300 0.091 0.000 0.887 181 V CB 1.828 33.679 31.823 0.047 0.000 0.991 181 V HN 0.958 nan 8.190 nan 0.000 0.434 182 C N 3.615 122.978 119.300 0.105 0.000 2.376 182 C HA 0.966 5.639 4.460 0.355 0.000 0.335 182 C C 0.444 175.519 174.990 0.141 0.000 1.229 182 C CA -0.522 58.577 59.018 0.136 0.000 1.867 182 C CB 0.630 28.438 27.740 0.113 0.000 2.319 182 C HN 1.061 nan 8.230 nan 0.000 0.515 183 A N 2.163 125.121 122.820 0.229 0.000 2.520 183 A HA 0.910 5.443 4.320 0.355 0.000 0.298 183 A C 0.077 177.741 177.584 0.134 0.000 1.051 183 A CA 0.494 52.598 52.037 0.111 0.000 0.690 183 A CB 0.920 19.910 19.000 -0.017 0.000 1.281 183 A HN 2.424 nan 8.150 nan 0.000 0.402 184 G N 0.961 109.789 108.800 0.046 0.000 2.603 184 G HA2 0.420 4.593 3.960 0.355 0.000 0.245 184 G HA3 0.420 4.593 3.960 0.355 0.000 0.245 184 G C 1.446 176.399 174.900 0.089 0.000 1.195 184 G CA 1.450 46.578 45.100 0.047 0.000 0.953 184 G HN 2.859 nan 8.290 nan 0.000 0.566 185 G N -0.155 108.701 108.800 0.092 0.000 2.136 185 G HA2 -0.042 4.131 3.960 0.355 0.000 0.242 185 G HA3 -0.042 4.131 3.960 0.355 0.000 0.242 185 G C 0.823 175.740 174.900 0.027 0.000 0.989 185 G CA 1.507 46.651 45.100 0.073 0.000 0.682 185 G HN 2.246 nan 8.290 nan 0.000 0.522 186 D N -0.037 120.381 120.400 0.030 0.000 2.349 186 D HA 0.333 5.186 4.640 0.355 0.000 0.224 186 D C 1.771 178.073 176.300 0.004 0.000 1.029 186 D CA 0.767 54.779 54.000 0.019 0.000 0.879 186 D CB -0.639 40.180 40.800 0.033 0.000 0.906 186 D HN 1.639 nan 8.370 nan 0.000 0.528 187 G N 0.844 109.643 108.800 -0.001 0.000 2.132 187 G HA2 -0.334 3.838 3.960 0.355 0.000 0.228 187 G HA3 -0.334 3.838 3.960 0.355 0.000 0.228 187 G C 0.077 174.982 174.900 0.008 0.000 1.000 187 G CA -0.140 44.955 45.100 -0.008 0.000 0.693 187 G HN 0.460 nan 8.290 nan 0.000 0.515 188 R N -0.103 120.425 120.500 0.047 0.000 2.457 188 R HA 0.222 4.775 4.340 0.355 0.000 0.274 188 R C 0.519 176.852 176.300 0.056 0.000 0.935 188 R CA 1.572 57.706 56.100 0.056 0.000 1.115 188 R CB 0.184 30.525 30.300 0.067 0.000 0.860 188 R HN 0.613 nan 8.270 nan 0.000 0.426 189 S N 0.159 115.895 115.700 0.061 0.000 2.586 189 S HA 0.415 5.098 4.470 0.355 0.000 0.277 189 S C -0.328 174.309 174.600 0.062 0.000 1.131 189 S CA -0.301 57.937 58.200 0.063 0.000 0.848 189 S CB 1.291 64.524 63.200 0.055 0.000 1.091 189 S HN 0.778 nan 8.310 nan 0.000 0.453 190 G N 0.994 109.827 108.800 0.054 0.000 2.699 190 G HA2 0.494 4.667 3.960 0.355 0.000 0.246 190 G HA3 0.494 4.667 3.960 0.355 0.000 0.246 190 G C 0.035 174.958 174.900 0.038 0.000 1.219 190 G CA 0.336 45.456 45.100 0.034 0.000 0.866 190 G HN 1.081 nan 8.290 nan 0.000 0.572 191 C N -2.040 117.292 119.300 0.053 0.000 3.292 191 C HA 0.465 5.137 4.460 0.355 0.000 0.369 191 C C -0.482 174.565 174.990 0.095 0.000 1.664 191 C CA -0.988 58.073 59.018 0.072 0.000 1.204 191 C CB 1.174 28.959 27.740 0.076 0.000 1.978 191 C HN 0.692 nan 8.230 nan 0.000 0.435 192 Q N 0.718 120.582 119.800 0.106 0.000 2.274 192 Q HA 0.428 4.981 4.340 0.355 0.000 0.280 192 Q C 1.062 177.161 176.000 0.166 0.000 1.047 192 Q CA 1.971 57.852 55.803 0.131 0.000 0.907 192 Q CB -0.065 28.742 28.738 0.117 0.000 1.171 192 Q HN 1.360 nan 8.270 nan 0.000 0.381 193 G N 2.688 111.607 108.800 0.197 0.000 2.213 193 G HA2 -0.229 3.944 3.960 0.355 0.000 0.236 193 G HA3 -0.229 3.944 3.960 0.355 0.000 0.236 193 G C 0.470 175.572 174.900 0.337 0.000 0.991 193 G CA 0.143 45.414 45.100 0.287 0.000 0.629 193 G HN 0.630 nan 8.290 nan 0.000 0.517 194 D N 0.873 121.402 120.400 0.215 0.000 2.346 194 D HA 0.186 5.038 4.640 0.355 0.000 0.206 194 D C 1.414 177.787 176.300 0.122 0.000 1.001 194 D CA 0.692 54.795 54.000 0.172 0.000 0.871 194 D CB 0.110 40.972 40.800 0.104 0.000 0.943 194 D HN 0.360 nan 8.370 nan 0.000 0.518 195 S N -0.477 115.288 115.700 0.108 0.000 2.558 195 S HA 0.278 4.960 4.470 0.355 0.000 0.291 195 S C 1.586 176.173 174.600 -0.021 0.000 1.306 195 S CA 0.872 59.105 58.200 0.055 0.000 1.056 195 S CB 0.939 64.216 63.200 0.129 0.000 0.836 195 S HN 0.479 nan 8.310 nan 0.000 0.504 196 G N 1.847 110.608 108.800 -0.064 0.000 2.284 196 G HA2 -0.201 3.971 3.960 0.355 0.000 0.247 196 G HA3 -0.201 3.971 3.960 0.355 0.000 0.247 196 G C 0.452 175.353 174.900 0.001 0.000 1.012 196 G CA 0.072 45.128 45.100 -0.075 0.000 0.618 196 G HN 1.133 nan 8.290 nan 0.000 0.521 197 G N 0.952 109.778 108.800 0.044 0.000 2.621 197 G HA2 0.631 4.804 3.960 0.355 0.000 0.271 197 G HA3 0.631 4.804 3.960 0.355 0.000 0.271 197 G C -2.055 172.848 174.900 0.005 0.000 1.236 197 G CA -0.286 44.842 45.100 0.047 0.000 0.958 197 G HN 0.380 nan 8.290 nan 0.000 0.512 198 P HA 0.282 nan 4.420 nan 0.000 0.281 198 P C -1.036 176.040 177.300 -0.373 0.000 1.249 198 P CA -0.540 62.377 63.100 -0.305 0.000 0.810 198 P CB 1.902 33.222 31.700 -0.634 0.000 1.008 199 L N 3.975 124.958 121.223 -0.400 0.000 2.298 199 L HA 0.356 4.908 4.340 0.355 0.000 0.284 199 L C -0.243 176.414 176.870 -0.356 0.000 1.013 199 L CA -0.379 54.160 54.840 -0.502 0.000 0.824 199 L CB 0.091 41.589 42.059 -0.936 0.000 1.221 199 L HN 0.348 nan 8.230 nan 0.000 0.418 200 H N 4.491 123.485 119.070 -0.128 0.000 2.552 200 H HA 0.398 5.163 4.556 0.348 0.000 0.311 200 H C -0.831 174.657 175.328 0.266 0.000 1.071 200 H CA -0.541 55.560 56.048 0.088 0.000 1.307 200 H CB 1.121 30.859 29.762 -0.041 0.000 1.416 200 H HN 0.580 nan 8.280 nan 0.000 0.464 201 c N 4.078 122.917 118.600 0.398 0.000 2.455 201 c HA 0.219 5.001 4.570 0.355 0.000 0.320 201 c C 0.241 174.385 174.090 0.090 0.000 1.226 201 c CA -0.924 55.499 56.329 0.157 0.000 1.569 201 c CB 1.326 43.683 42.510 -0.256 0.000 2.200 201 c HN 0.630 nan 8.230 nan 0.000 0.491 202 L N 4.238 125.382 121.223 -0.132 0.000 2.278 202 L HA 0.692 5.244 4.340 0.355 0.000 0.287 202 L C -0.577 176.171 176.870 -0.203 0.000 1.072 202 L CA 0.526 55.100 54.840 -0.444 0.000 0.819 202 L CB 0.503 42.220 42.059 -0.569 0.000 1.176 202 L HN 0.566 nan 8.230 nan 0.000 0.435 203 V N 5.327 125.162 119.914 -0.133 0.000 2.569 203 V HA 0.395 4.727 4.120 0.355 0.000 0.301 203 V C -0.073 175.999 176.094 -0.036 0.000 1.044 203 V CA -1.012 61.254 62.300 -0.057 0.000 0.874 203 V CB 1.608 33.439 31.823 0.013 0.000 1.002 203 V HN 0.776 nan 8.190 nan 0.000 0.424 204 N N 3.728 122.407 118.700 -0.034 0.000 2.716 204 N HA -0.232 4.721 4.740 0.355 0.000 0.250 204 N C 1.227 176.719 175.510 -0.030 0.000 1.033 204 N CA 1.652 54.688 53.050 -0.022 0.000 0.727 204 N CB -0.877 37.608 38.487 -0.003 0.000 0.950 204 N HN 1.643 nan 8.380 nan 0.000 0.541 205 G N -1.856 106.908 108.800 -0.059 0.000 2.199 205 G HA2 -0.312 3.860 3.960 0.355 0.000 0.254 205 G HA3 -0.312 3.860 3.960 0.355 0.000 0.254 205 G C -0.181 174.675 174.900 -0.073 0.000 0.982 205 G CA 0.552 45.614 45.100 -0.064 0.000 0.632 205 G HN 0.440 nan 8.290 nan 0.000 0.529 206 Q N -0.661 119.099 119.800 -0.067 0.000 2.365 206 Q HA 0.593 5.145 4.340 0.355 0.000 0.269 206 Q C -0.860 175.117 176.000 -0.037 0.000 1.061 206 Q CA -0.809 54.987 55.803 -0.012 0.000 0.816 206 Q CB 1.485 30.250 28.738 0.045 0.000 1.325 206 Q HN 0.299 nan 8.270 nan 0.000 0.446 207 Y N 0.350 120.732 120.300 0.137 0.000 2.319 207 Y HA 0.473 5.239 4.550 0.360 0.000 0.328 207 Y C 0.401 176.436 175.900 0.225 0.000 1.133 207 Y CA 0.002 58.234 58.100 0.219 0.000 1.265 207 Y CB 1.229 39.872 38.460 0.304 0.000 1.218 207 Y HN 0.605 nan 8.280 nan 0.000 0.508 208 A N 1.993 125.066 122.820 0.421 0.000 2.469 208 A HA 0.726 5.258 4.320 0.355 0.000 0.299 208 A C -1.481 176.316 177.584 0.356 0.000 1.098 208 A CA -0.823 51.410 52.037 0.326 0.000 0.737 208 A CB 1.059 20.192 19.000 0.222 0.000 1.312 208 A HN 0.451 nan 8.150 nan 0.000 0.414 209 V N 3.130 123.152 119.914 0.180 0.000 2.356 209 V HA 0.159 4.492 4.120 0.355 0.000 0.258 209 V C 0.814 176.909 176.094 0.002 0.000 1.065 209 V CA 0.066 62.403 62.300 0.061 0.000 0.935 209 V CB -0.498 31.324 31.823 -0.002 0.000 1.061 209 V HN 0.996 nan 8.190 nan 0.000 0.484 210 H N 3.078 122.114 119.070 -0.057 0.000 2.562 210 H HA 0.251 5.018 4.556 0.352 0.000 0.267 210 H C 1.103 176.382 175.328 -0.082 0.000 0.959 210 H CA 0.701 56.715 56.048 -0.057 0.000 1.204 210 H CB 1.340 31.059 29.762 -0.072 0.000 1.430 210 H HN 0.682 nan 8.280 nan 0.000 0.545 211 G N 0.435 109.208 108.800 -0.045 0.000 2.612 211 G HA2 0.449 4.622 3.960 0.355 0.000 0.298 211 G HA3 0.449 4.622 3.960 0.355 0.000 0.298 211 G C -1.361 173.570 174.900 0.052 0.000 1.336 211 G CA -0.352 44.734 45.100 -0.022 0.000 0.953 211 G HN -0.020 nan 8.290 nan 0.000 0.482 212 V N 1.226 121.225 119.914 0.141 0.000 2.378 212 V HA 0.352 4.684 4.120 0.355 0.000 0.288 212 V C 0.442 176.630 176.094 0.157 0.000 1.016 212 V CA -0.658 61.704 62.300 0.102 0.000 0.840 212 V CB 1.378 33.195 31.823 -0.010 0.000 0.994 212 V HN 0.814 nan 8.190 nan 0.000 0.431 213 T N 3.517 118.166 114.554 0.158 0.000 2.871 213 T HA 0.074 4.637 4.350 0.355 0.000 0.296 213 T C 1.024 175.656 174.700 -0.113 0.000 0.998 213 T CA 0.822 62.855 62.100 -0.110 0.000 1.162 213 T CB 1.036 69.870 68.868 -0.058 0.000 0.947 213 T HN 0.835 nan 8.240 nan 0.000 0.536 214 S N 2.355 117.918 115.700 -0.229 0.000 2.891 214 S HA 0.452 5.135 4.470 0.355 0.000 0.247 214 S C -0.174 174.508 174.600 0.136 0.000 1.063 214 S CA -0.387 57.832 58.200 0.031 0.000 0.857 214 S CB 0.214 63.438 63.200 0.039 0.000 0.800 214 S HN 0.685 nan 8.310 nan 0.000 0.540 215 F N 0.100 119.922 119.950 -0.214 0.000 2.713 215 F HA 0.714 5.451 4.527 0.351 0.000 0.311 215 F C -0.138 175.572 175.800 -0.149 0.000 1.141 215 F CA -0.609 57.284 58.000 -0.178 0.000 0.939 215 F CB 1.172 40.056 39.000 -0.194 0.000 1.325 215 F HN 0.031 nan 8.300 nan 0.000 0.453 216 V N -0.099 119.950 119.914 0.225 0.000 5.259 216 V HA 0.571 4.903 4.120 0.355 0.000 0.136 216 V C 1.103 177.521 176.094 0.540 0.000 0.888 216 V CA -0.132 62.354 62.300 0.310 0.000 1.412 216 V CB 0.242 32.160 31.823 0.159 0.000 2.358 216 V HN 0.834 nan 8.190 nan 0.000 0.398 217 R N -0.521 120.065 120.500 0.143 0.000 2.195 217 R HA 0.475 5.028 4.340 0.355 0.000 0.197 217 R C 2.234 178.560 176.300 0.044 0.000 0.990 217 R CA 0.551 56.697 56.100 0.077 0.000 1.048 217 R CB -0.014 30.317 30.300 0.052 0.000 0.997 217 R HN 0.478 nan 8.270 nan 0.000 0.502 218 L N 0.024 121.260 121.223 0.021 0.000 2.093 218 L HA -0.004 4.549 4.340 0.355 0.000 0.208 218 L C 0.963 177.838 176.870 0.009 0.000 1.085 218 L CA 1.004 55.844 54.840 -0.001 0.000 0.755 218 L CB -0.028 42.010 42.059 -0.034 0.000 0.904 218 L HN 0.308 nan 8.230 nan 0.000 0.435 219 G N -3.514 105.300 108.800 0.023 0.000 2.338 219 G HA2 0.066 4.238 3.960 0.355 0.000 0.295 219 G HA3 0.066 4.238 3.960 0.355 0.000 0.295 219 G C -0.721 174.208 174.900 0.047 0.000 1.461 219 G CA -0.533 44.585 45.100 0.030 0.000 0.817 219 G HN -0.179 nan 8.290 nan 0.000 0.556 220 C N 0.210 119.540 119.300 0.049 0.000 2.511 220 C HA 0.503 5.176 4.460 0.355 0.000 0.300 220 C C 0.592 175.612 174.990 0.050 0.000 1.393 220 C CA 0.298 59.352 59.018 0.059 0.000 1.637 220 C CB -2.443 25.330 27.740 0.056 0.000 1.637 220 C HN 0.885 nan 8.230 nan 0.000 0.595 221 V N -0.507 119.397 119.914 -0.017 0.000 2.323 221 V HA -0.022 4.310 4.120 0.355 0.000 0.272 221 V C -0.036 176.001 176.094 -0.095 0.000 1.806 221 V CA -0.571 61.691 62.300 -0.063 0.000 0.734 221 V CB -0.498 31.271 31.823 -0.090 0.000 1.276 221 V HN 0.303 nan 8.190 nan 0.000 0.470 222 T N 6.190 120.681 114.554 -0.105 0.000 2.902 222 T HA 0.341 4.904 4.350 0.355 0.000 0.301 222 T C 0.999 175.552 174.700 -0.246 0.000 1.012 222 T CA 0.784 62.804 62.100 -0.133 0.000 1.151 222 T CB 0.171 68.970 68.868 -0.114 0.000 0.946 222 T HN 0.854 nan 8.240 nan 0.000 0.542 223 R N 0.284 120.596 120.500 -0.313 0.000 3.951 223 R HA -0.128 4.424 4.340 0.355 0.000 0.352 223 R C -0.440 175.554 176.300 -0.510 0.000 1.178 223 R CA 0.718 56.431 56.100 -0.645 0.000 0.949 223 R CB -0.850 28.874 30.300 -0.959 0.000 1.452 223 R HN 0.423 nan 8.270 nan 0.000 0.540 224 K N 0.542 120.757 120.400 -0.309 0.000 2.762 224 K HA 0.262 4.795 4.320 0.355 0.000 0.180 224 K C -2.426 174.262 176.600 0.147 0.000 1.067 224 K CA -1.685 54.382 56.287 -0.366 0.000 0.973 224 K CB 1.521 33.706 32.500 -0.525 0.000 1.290 224 K HN 0.043 nan 8.250 nan 0.000 0.604 225 P HA -0.027 nan 4.420 nan 0.000 0.268 225 P C -0.135 177.368 177.300 0.337 0.000 1.208 225 P CA 0.052 63.346 63.100 0.323 0.000 0.777 225 P CB 0.384 32.276 31.700 0.320 0.000 0.875 226 T N 1.060 115.697 114.554 0.138 0.000 2.940 226 T HA 0.178 4.741 4.350 0.355 0.000 0.309 226 T C 0.329 174.814 174.700 -0.357 0.000 1.056 226 T CA -0.025 61.998 62.100 -0.129 0.000 1.137 226 T CB 0.012 68.772 68.868 -0.179 0.000 0.976 226 T HN 0.113 nan 8.240 nan 0.000 0.547 227 V N 4.087 123.511 119.914 -0.817 0.000 2.459 227 V HA 0.591 4.924 4.120 0.355 0.000 0.295 227 V C -0.576 174.948 176.094 -0.950 0.000 1.029 227 V CA -0.787 60.950 62.300 -0.938 0.000 0.874 227 V CB 0.952 31.709 31.823 -1.776 0.000 0.985 227 V HN 0.748 nan 8.190 nan 0.000 0.438 228 F N 0.602 120.361 119.950 -0.319 0.000 2.563 228 F HA 0.494 5.226 4.527 0.341 0.000 0.316 228 F C 0.779 176.502 175.800 -0.128 0.000 1.076 228 F CA -0.793 57.100 58.000 -0.179 0.000 0.921 228 F CB 1.882 40.812 39.000 -0.117 0.000 1.209 228 F HN 0.330 nan 8.300 nan 0.000 0.462 229 T N 1.856 116.449 114.554 0.066 0.000 2.888 229 T HA 0.080 4.642 4.350 0.355 0.000 0.301 229 T C 0.208 174.972 174.700 0.107 0.000 1.001 229 T CA -0.259 61.864 62.100 0.039 0.000 1.147 229 T CB 0.225 69.033 68.868 -0.099 0.000 0.931 229 T HN 0.463 nan 8.240 nan 0.000 0.541 230 R N 3.584 124.177 120.500 0.156 0.000 2.248 230 R HA 0.219 4.771 4.340 0.355 0.000 0.337 230 R C 0.995 177.420 176.300 0.209 0.000 1.085 230 R CA -0.298 55.890 56.100 0.147 0.000 0.934 230 R CB -0.070 30.291 30.300 0.103 0.000 1.034 230 R HN 0.526 nan 8.270 nan 0.000 0.465 231 V N 3.014 123.007 119.914 0.132 0.000 2.392 231 V HA -0.288 4.044 4.120 0.355 0.000 0.249 231 V C 2.155 178.329 176.094 0.133 0.000 1.059 231 V CA 2.346 64.728 62.300 0.137 0.000 1.051 231 V CB -0.413 31.426 31.823 0.027 0.000 0.658 231 V HN 0.936 nan 8.190 nan 0.000 0.455 232 S N 0.682 116.404 115.700 0.038 0.000 2.507 232 S HA 0.002 4.685 4.470 0.355 0.000 0.235 232 S C 1.792 176.393 174.600 0.001 0.000 0.988 232 S CA 0.987 59.187 58.200 0.000 0.000 0.944 232 S CB -0.289 62.889 63.200 -0.035 0.000 0.762 232 S HN 0.579 nan 8.310 nan 0.000 0.526 233 A N -0.212 122.603 122.820 -0.008 0.000 2.208 233 A HA 0.347 4.879 4.320 0.355 0.000 0.209 233 A C 1.023 178.377 177.584 -0.383 0.000 1.161 233 A CA 0.209 52.117 52.037 -0.215 0.000 0.782 233 A CB -0.420 18.376 19.000 -0.340 0.000 0.816 233 A HN 0.653 nan 8.150 nan 0.000 0.477 234 Y N -1.198 119.149 120.300 0.078 0.000 2.641 234 Y HA 0.252 5.020 4.550 0.363 0.000 0.248 234 Y C 1.507 177.525 175.900 0.196 0.000 1.170 234 Y CA -0.820 57.386 58.100 0.177 0.000 1.201 234 Y CB 0.408 38.983 38.460 0.191 0.000 1.232 234 Y HN 0.124 nan 8.280 nan 0.000 0.537 235 I N 0.101 120.779 120.570 0.181 0.000 2.163 235 I HA -0.304 4.079 4.170 0.355 0.000 0.243 235 I C 2.490 178.660 176.117 0.089 0.000 1.085 235 I CA 1.998 63.363 61.300 0.108 0.000 1.347 235 I CB -1.394 36.630 38.000 0.041 0.000 1.044 235 I HN 0.297 nan 8.210 nan 0.000 0.408 236 S N 0.002 115.758 115.700 0.093 0.000 2.368 236 S HA -0.261 4.422 4.470 0.355 0.000 0.225 236 S C 1.935 176.585 174.600 0.084 0.000 1.030 236 S CA 0.962 59.200 58.200 0.064 0.000 0.999 236 S CB -1.244 61.991 63.200 0.059 0.000 0.844 236 S HN 0.588 nan 8.310 nan 0.000 0.459 237 W N 2.374 123.692 121.300 0.029 0.000 2.335 237 W HA -0.037 4.830 4.660 0.345 0.000 0.311 237 W C 1.834 178.334 176.519 -0.031 0.000 1.213 237 W CA 1.455 58.817 57.345 0.028 0.000 1.274 237 W CB -0.526 29.043 29.460 0.182 0.000 1.148 237 W HN 0.266 nan 8.180 nan 0.000 0.498 238 I N 0.994 121.529 120.570 -0.059 0.000 2.163 238 I HA -0.407 3.976 4.170 0.355 0.000 0.243 238 I C 2.184 178.042 176.117 -0.432 0.000 1.085 238 I CA 1.758 62.852 61.300 -0.344 0.000 1.347 238 I CB -0.856 37.111 38.000 -0.055 0.000 1.044 238 I HN 0.051 nan 8.210 nan 0.000 0.408 239 N N 0.961 119.511 118.700 -0.250 0.000 2.166 239 N HA -0.150 4.802 4.740 0.355 0.000 0.186 239 N C 1.577 176.916 175.510 -0.285 0.000 1.019 239 N CA 1.165 54.072 53.050 -0.238 0.000 0.856 239 N CB -0.589 37.819 38.487 -0.131 0.000 0.993 239 N HN 0.344 nan 8.380 nan 0.000 0.426 240 N N 0.463 118.990 118.700 -0.287 0.000 2.120 240 N HA -0.068 4.885 4.740 0.355 0.000 0.188 240 N C 1.844 177.128 175.510 -0.378 0.000 1.024 240 N CA 0.509 53.395 53.050 -0.273 0.000 0.852 240 N CB -0.479 37.877 38.487 -0.218 0.000 1.003 240 N HN 0.037 nan 8.380 nan 0.000 0.424 241 V N 1.633 121.179 119.914 -0.614 0.000 2.295 241 V HA -0.151 4.181 4.120 0.355 0.000 0.246 241 V C 2.247 177.981 176.094 -0.601 0.000 1.049 241 V CA 1.175 63.085 62.300 -0.651 0.000 1.024 241 V CB -0.387 30.843 31.823 -0.988 0.000 0.648 241 V HN 0.214 nan 8.190 nan 0.000 0.447 242 I N 0.499 120.611 120.570 -0.764 0.000 2.226 242 I HA -0.233 4.150 4.170 0.355 0.000 0.245 242 I C 2.611 178.546 176.117 -0.303 0.000 1.100 242 I CA 1.502 62.335 61.300 -0.778 0.000 1.374 242 I CB -0.546 36.962 38.000 -0.821 0.000 1.057 242 I HN 0.288 nan 8.210 nan 0.000 0.413 243 A N -0.183 122.490 122.820 -0.246 0.000 1.969 243 A HA -0.145 4.388 4.320 0.355 0.000 0.218 243 A C 2.415 179.951 177.584 -0.080 0.000 1.169 243 A CA 1.912 53.873 52.037 -0.127 0.000 0.635 243 A CB -0.475 18.454 19.000 -0.118 0.000 0.810 243 A HN 0.392 nan 8.150 nan 0.000 0.445 244 S N -0.016 115.623 115.700 -0.101 0.000 2.470 244 S HA 0.057 4.739 4.470 0.355 0.000 0.225 244 S C 0.840 175.447 174.600 0.012 0.000 1.006 244 S CA 0.011 58.182 58.200 -0.049 0.000 0.934 244 S CB -0.093 63.066 63.200 -0.070 0.000 0.778 244 S HN 0.611 nan 8.310 nan 0.000 0.517 245 N N 0.000 118.738 118.700 0.064 0.000 1.763 245 N HA 0.000 4.953 4.740 0.355 0.000 0.220 245 N CA 0.000 53.168 53.050 0.197 0.000 0.885 245 N CB 0.000 38.716 38.487 0.381 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667