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 2dfy_1_X DATA FIRST_RESID 19 DATA SEQUENCE SWKRCAGCGG KIADRFLLYA MDSYWHSRCL KCSSCQAQLG DIGTSSYTKS DATA SEQUENCE GMILCRNDYI RLFGNSGACS ACGQSIPASE LVMRAQGNVY HLKCFTCSTC DATA SEQUENCE RNRLVPGDRF HYINGSLFCE HDRPTALIXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXG GDVMVVGEPT LMGGEFGDED DATA SEQUENCE ERLITRLEN 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 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.488 174.600 -0.187 0.000 1.055 19 S CA 0.000 58.048 58.200 -0.253 0.000 1.107 19 S CB 0.000 63.122 63.200 -0.130 0.000 0.593 20 W N 2.327 123.569 121.300 -0.098 0.000 2.112 20 W HA 0.442 5.103 4.660 0.001 0.000 0.349 20 W C 0.858 177.271 176.519 -0.177 0.000 1.289 20 W CA -0.661 56.605 57.345 -0.131 0.000 1.256 20 W CB 0.590 29.990 29.460 -0.100 0.000 1.148 20 W HN 0.412 nan 8.180 nan 0.000 0.590 21 K N 1.986 122.391 120.400 0.009 0.000 2.154 21 K HA 0.325 4.645 4.320 0.001 0.000 0.264 21 K C -0.061 176.480 176.600 -0.098 0.000 1.008 21 K CA -0.602 55.573 56.287 -0.185 0.000 0.937 21 K CB 0.723 32.847 32.500 -0.626 0.000 1.002 21 K HN 0.404 nan 8.250 nan 0.000 0.469 22 R N 0.153 120.607 120.500 -0.077 0.000 2.457 22 R HA 0.220 4.561 4.340 0.001 0.000 0.284 22 R C -0.237 175.987 176.300 -0.126 0.000 1.024 22 R CA -0.519 55.535 56.100 -0.076 0.000 1.025 22 R CB 1.243 31.518 30.300 -0.042 0.000 1.063 22 R HN 0.591 nan 8.270 nan 0.000 0.493 23 C N 2.417 121.620 119.300 -0.162 0.000 2.514 23 C HA 0.309 4.769 4.460 0.001 0.000 0.392 23 C C 1.768 176.586 174.990 -0.287 0.000 1.294 23 C CA -0.248 58.638 59.018 -0.221 0.000 1.957 23 C CB -0.221 27.463 27.740 -0.093 0.000 2.541 23 C HN 0.934 nan 8.230 nan 0.000 0.569 24 A N 4.402 126.825 122.820 -0.661 0.000 2.119 24 A HA 0.147 4.468 4.320 0.001 0.000 0.217 24 A C 2.032 179.359 177.584 -0.428 0.000 1.153 24 A CA 1.679 53.284 52.037 -0.719 0.000 0.692 24 A CB -0.614 17.632 19.000 -1.257 0.000 0.799 24 A HN 1.226 nan 8.150 nan 0.000 0.458 25 G N -0.981 107.702 108.800 -0.195 0.000 2.426 25 G HA2 -0.085 3.876 3.960 0.001 0.000 0.214 25 G HA3 -0.085 3.876 3.960 0.001 0.000 0.214 25 G C 1.391 176.369 174.900 0.130 0.000 1.156 25 G CA 1.434 46.663 45.100 0.215 0.000 0.802 25 G HN 1.009 nan 8.290 nan 0.000 0.534 26 C N -2.334 117.028 119.300 0.105 0.000 3.724 26 C HA 0.625 5.086 4.460 0.001 0.000 0.327 26 C C 2.071 177.094 174.990 0.056 0.000 1.490 26 C CA 0.242 59.314 59.018 0.090 0.000 1.825 26 C CB 0.119 27.929 27.740 0.118 0.000 2.613 26 C HN 1.194 nan 8.230 nan 0.000 0.692 27 G N 0.972 109.785 108.800 0.022 0.000 2.189 27 G HA2 0.016 3.976 3.960 0.001 0.000 0.267 27 G HA3 0.016 3.976 3.960 0.001 0.000 0.267 27 G C 0.519 175.435 174.900 0.027 0.000 0.975 27 G CA 0.469 45.571 45.100 0.003 0.000 0.644 27 G HN 1.331 nan 8.290 nan 0.000 0.537 28 G N -0.325 108.522 108.800 0.078 0.000 2.507 28 G HA2 0.534 4.495 3.960 0.001 0.000 0.271 28 G HA3 0.534 4.495 3.960 0.001 0.000 0.271 28 G C 0.163 175.102 174.900 0.065 0.000 1.189 28 G CA -0.414 44.748 45.100 0.102 0.000 0.859 28 G HN 0.424 nan 8.290 nan 0.000 0.542 29 K N -0.108 120.320 120.400 0.047 0.000 2.382 29 K HA 0.149 4.470 4.320 0.001 0.000 0.275 29 K C -0.254 176.259 176.600 -0.144 0.000 1.009 29 K CA 0.256 56.541 56.287 -0.003 0.000 0.970 29 K CB 1.143 33.706 32.500 0.105 0.000 0.934 29 K HN 0.272 nan 8.250 nan 0.000 0.479 30 I N 2.578 122.972 120.570 -0.295 0.000 2.306 30 I HA 0.094 4.265 4.170 0.001 0.000 0.288 30 I C 0.702 176.377 176.117 -0.736 0.000 1.036 30 I CA 0.048 61.067 61.300 -0.468 0.000 1.221 30 I CB 1.396 39.108 38.000 -0.480 0.000 1.385 30 I HN 0.713 nan 8.210 nan 0.000 0.472 31 A N 3.802 126.138 122.820 -0.805 0.000 2.308 31 A HA 0.152 4.473 4.320 0.001 0.000 0.217 31 A C 0.461 177.659 177.584 -0.645 0.000 1.216 31 A CA -0.162 51.113 52.037 -1.270 0.000 0.864 31 A CB -0.256 18.177 19.000 -0.945 0.000 0.902 31 A HN 0.568 nan 8.150 nan 0.000 0.499 32 D N -0.048 120.158 120.400 -0.324 0.000 2.423 32 D HA 0.096 4.737 4.640 0.001 0.000 0.238 32 D C 1.182 177.375 176.300 -0.179 0.000 1.142 32 D CA -0.019 53.896 54.000 -0.141 0.000 0.884 32 D CB 0.569 41.385 40.800 0.025 0.000 1.199 32 D HN 0.290 nan 8.370 nan 0.000 0.438 33 R N 1.014 121.402 120.500 -0.187 0.000 2.096 33 R HA -0.081 4.260 4.340 0.001 0.000 0.235 33 R C -0.043 175.897 176.300 -0.600 0.000 1.127 33 R CA 1.097 56.949 56.100 -0.412 0.000 0.968 33 R CB 0.111 30.093 30.300 -0.530 0.000 0.861 33 R HN 0.309 nan 8.270 nan 0.000 0.440 34 F N 0.694 120.660 119.950 0.027 0.000 2.520 34 F HA 0.431 4.958 4.527 0.001 0.000 0.322 34 F C -0.046 175.792 175.800 0.064 0.000 1.103 34 F CA -1.063 56.965 58.000 0.047 0.000 0.926 34 F CB 1.869 40.895 39.000 0.044 0.000 1.154 34 F HN -0.091 nan 8.300 nan 0.000 0.453 35 L N 0.440 121.818 121.223 0.258 0.000 2.503 35 L HA 0.829 5.170 4.340 0.001 0.000 0.248 35 L C -1.933 175.087 176.870 0.249 0.000 1.126 35 L CA -1.228 53.745 54.840 0.221 0.000 0.929 35 L CB 2.339 44.496 42.059 0.164 0.000 1.544 35 L HN 0.462 nan 8.230 nan 0.000 0.404 36 L N 0.343 121.739 121.223 0.287 0.000 2.354 36 L HA 0.565 4.906 4.340 0.001 0.000 0.264 36 L C -1.624 175.486 176.870 0.401 0.000 1.008 36 L CA -0.669 54.340 54.840 0.281 0.000 0.819 36 L CB 2.307 44.480 42.059 0.189 0.000 1.339 36 L HN 0.575 nan 8.230 nan 0.000 0.420 37 Y N 1.588 121.970 120.300 0.137 0.000 2.350 37 Y HA 0.774 5.325 4.550 0.001 0.000 0.338 37 Y C -0.605 175.331 175.900 0.060 0.000 0.961 37 Y CA -0.542 57.577 58.100 0.031 0.000 1.100 37 Y CB 1.783 40.161 38.460 -0.137 0.000 1.179 37 Y HN 0.668 nan 8.280 nan 0.000 0.454 38 A N 5.233 127.949 122.820 -0.174 0.000 2.594 38 A HA 0.563 4.883 4.320 0.001 0.000 0.296 38 A C -0.397 177.122 177.584 -0.107 0.000 1.061 38 A CA -0.574 51.368 52.037 -0.157 0.000 0.689 38 A CB 0.870 19.769 19.000 -0.169 0.000 1.280 38 A HN 0.913 nan 8.150 nan 0.000 0.406 39 M N 1.576 121.087 119.600 -0.147 0.000 2.461 39 M HA -0.217 4.264 4.480 0.001 0.000 0.203 39 M C -0.028 176.167 176.300 -0.174 0.000 0.428 39 M CA 1.392 56.641 55.300 -0.085 0.000 0.509 39 M CB -1.432 31.199 32.600 0.051 0.000 1.851 39 M HN 0.887 nan 8.290 nan 0.000 0.834 40 D N -2.095 118.061 120.400 -0.407 0.000 3.077 40 D HA -0.120 4.521 4.640 0.001 0.000 0.212 40 D C -0.163 175.836 176.300 -0.503 0.000 1.125 40 D CA 1.369 55.125 54.000 -0.407 0.000 0.970 40 D CB -0.971 39.751 40.800 -0.129 0.000 1.110 40 D HN 0.608 nan 8.370 nan 0.000 0.419 41 S N -1.256 114.060 115.700 -0.640 0.000 2.632 41 S HA 0.658 5.129 4.470 0.001 0.000 0.289 41 S C -0.604 173.633 174.600 -0.605 0.000 1.115 41 S CA -0.689 57.205 58.200 -0.511 0.000 0.889 41 S CB 1.815 64.694 63.200 -0.535 0.000 1.116 41 S HN 0.094 nan 8.310 nan 0.000 0.486 42 Y N -0.009 120.103 120.300 -0.313 0.000 2.376 42 Y HA 0.601 5.152 4.550 0.001 0.000 0.325 42 Y C -0.635 175.017 175.900 -0.415 0.000 1.199 42 Y CA -0.305 57.734 58.100 -0.103 0.000 1.206 42 Y CB 1.074 39.528 38.460 -0.009 0.000 1.229 42 Y HN 0.609 nan 8.280 nan 0.000 0.480 43 W N -0.143 121.227 121.300 0.117 0.000 3.256 43 W HA 0.405 5.065 4.660 0.001 0.000 0.324 43 W C -1.119 175.411 176.519 0.017 0.000 1.196 43 W CA -1.056 56.315 57.345 0.043 0.000 1.206 43 W CB 0.516 30.003 29.460 0.045 0.000 1.385 43 W HN 0.468 nan 8.180 nan 0.000 0.522 44 H N 0.608 119.835 119.070 0.262 0.000 2.928 44 H HA 0.021 4.578 4.556 0.001 0.000 0.338 44 H C 1.546 176.997 175.328 0.204 0.000 1.047 44 H CA 1.255 57.408 56.048 0.176 0.000 1.435 44 H CB 1.275 31.102 29.762 0.108 0.000 1.428 44 H HN 0.506 nan 8.280 nan 0.000 0.590 45 S N 2.796 118.655 115.700 0.264 0.000 2.370 45 S HA -0.225 4.245 4.470 0.001 0.000 0.226 45 S C 2.107 176.783 174.600 0.127 0.000 1.033 45 S CA 1.672 59.968 58.200 0.160 0.000 1.011 45 S CB -0.049 63.218 63.200 0.111 0.000 0.852 45 S HN 0.771 nan 8.310 nan 0.000 0.457 46 R N -0.271 120.310 120.500 0.135 0.000 2.241 46 R HA 0.021 4.361 4.340 0.001 0.000 0.224 46 R C 1.916 178.276 176.300 0.101 0.000 1.101 46 R CA 1.489 57.638 56.100 0.082 0.000 0.995 46 R CB -1.076 29.250 30.300 0.043 0.000 0.870 46 R HN 0.440 nan 8.270 nan 0.000 0.463 47 C N 0.538 119.953 119.300 0.191 0.000 2.673 47 C HA 0.273 4.734 4.460 0.001 0.000 0.264 47 C C 0.624 175.756 174.990 0.237 0.000 1.304 47 C CA -0.670 58.499 59.018 0.252 0.000 1.727 47 C CB -0.689 27.285 27.740 0.390 0.000 1.932 47 C HN 0.393 nan 8.230 nan 0.000 0.563 48 L N 2.627 123.887 121.223 0.063 0.000 2.287 48 L HA 0.424 4.765 4.340 0.001 0.000 0.280 48 L C -0.393 176.360 176.870 -0.194 0.000 1.055 48 L CA 0.405 55.061 54.840 -0.307 0.000 0.863 48 L CB -0.682 40.963 42.059 -0.690 0.000 1.245 48 L HN 0.103 nan 8.230 nan 0.000 0.432 49 K N 3.496 123.817 120.400 -0.131 0.000 2.375 49 K HA 0.413 4.734 4.320 0.001 0.000 0.249 49 K C -1.108 175.459 176.600 -0.055 0.000 0.942 49 K CA -0.798 55.451 56.287 -0.063 0.000 0.806 49 K CB 2.090 34.585 32.500 -0.009 0.000 1.227 49 K HN 0.515 nan 8.250 nan 0.000 0.430 50 C N 1.991 121.273 119.300 -0.029 0.000 2.634 50 C HA 0.021 4.482 4.460 0.001 0.000 0.418 50 C C 1.737 176.736 174.990 0.014 0.000 1.373 50 C CA 0.077 59.094 59.018 -0.002 0.000 1.756 50 C CB -0.659 27.089 27.740 0.013 0.000 2.589 50 C HN 0.924 nan 8.230 nan 0.000 0.602 51 S N 3.041 118.760 115.700 0.031 0.000 2.400 51 S HA -0.151 4.319 4.470 0.001 0.000 0.232 51 S C 2.111 176.730 174.600 0.032 0.000 1.025 51 S CA 1.771 59.995 58.200 0.039 0.000 0.993 51 S CB -0.170 63.065 63.200 0.058 0.000 0.808 51 S HN 0.948 nan 8.310 nan 0.000 0.478 52 S N 0.343 116.061 115.700 0.030 0.000 2.356 52 S HA -0.064 4.406 4.470 0.001 0.000 0.219 52 S C 2.017 176.621 174.600 0.007 0.000 1.036 52 S CA 1.092 59.301 58.200 0.015 0.000 0.965 52 S CB -0.331 62.874 63.200 0.009 0.000 0.864 52 S HN 0.785 nan 8.310 nan 0.000 0.471 53 C N 0.320 119.625 119.300 0.008 0.000 3.183 53 C HA 0.528 4.989 4.460 0.001 0.000 0.285 53 C C 0.869 175.861 174.990 0.004 0.000 1.313 53 C CA -0.012 59.008 59.018 0.003 0.000 1.711 53 C CB -0.212 27.529 27.740 0.001 0.000 2.135 53 C HN 0.526 nan 8.230 nan 0.000 0.651 54 Q N -0.005 119.798 119.800 0.006 0.000 2.406 54 Q HA -0.198 4.143 4.340 0.001 0.000 0.236 54 Q C 0.585 176.585 176.000 -0.000 0.000 0.799 54 Q CA 1.294 57.100 55.803 0.005 0.000 1.286 54 Q CB -2.209 26.533 28.738 0.007 0.000 1.615 54 Q HN 1.111 nan 8.270 nan 0.000 0.621 55 A N 0.886 123.705 122.820 -0.002 0.000 2.483 55 A HA 0.170 4.490 4.320 0.001 0.000 0.238 55 A C 0.594 178.169 177.584 -0.016 0.000 1.070 55 A CA 0.194 52.228 52.037 -0.005 0.000 0.770 55 A CB 0.249 19.248 19.000 -0.001 0.000 1.008 55 A HN 0.257 nan 8.150 nan 0.000 0.497 56 Q N 2.076 121.867 119.800 -0.015 0.000 2.402 56 Q HA 0.202 4.543 4.340 0.001 0.000 0.238 56 Q C 0.663 176.641 176.000 -0.038 0.000 1.126 56 Q CA -0.211 55.578 55.803 -0.024 0.000 0.904 56 Q CB 0.438 29.171 28.738 -0.008 0.000 1.357 56 Q HN 0.763 nan 8.270 nan 0.000 0.491 57 L N 1.239 122.421 121.223 -0.069 0.000 2.081 57 L HA -0.201 4.140 4.340 0.001 0.000 0.212 57 L C 2.060 178.889 176.870 -0.069 0.000 1.080 57 L CA 1.429 56.223 54.840 -0.076 0.000 0.754 57 L CB -0.448 41.531 42.059 -0.133 0.000 0.893 57 L HN 0.756 nan 8.230 nan 0.000 0.433 58 G N -1.003 107.752 108.800 -0.074 0.000 2.509 58 G HA2 -0.178 3.783 3.960 0.001 0.000 0.218 58 G HA3 -0.178 3.783 3.960 0.001 0.000 0.218 58 G C 1.096 175.980 174.900 -0.026 0.000 1.124 58 G CA 0.570 45.641 45.100 -0.048 0.000 0.776 58 G HN 0.330 nan 8.290 nan 0.000 0.547 59 D N 0.376 120.763 120.400 -0.023 0.000 2.323 59 D HA -0.000 4.640 4.640 0.001 0.000 0.218 59 D C 2.637 178.928 176.300 -0.015 0.000 0.973 59 D CA 0.444 54.433 54.000 -0.019 0.000 0.890 59 D CB -0.002 40.789 40.800 -0.015 0.000 1.011 59 D HN 0.545 nan 8.370 nan 0.000 0.499 60 I N -1.642 118.921 120.570 -0.012 0.000 2.546 60 I HA 0.229 4.400 4.170 0.001 0.000 0.255 60 I C 1.122 177.240 176.117 0.003 0.000 1.163 60 I CA 0.750 62.048 61.300 -0.003 0.000 1.457 60 I CB 0.092 38.093 38.000 0.001 0.000 1.092 60 I HN -0.084 nan 8.210 nan 0.000 0.434 61 G N 0.191 108.991 108.800 -0.001 0.000 2.650 61 G HA2 0.386 4.347 3.960 0.001 0.000 0.310 61 G HA3 0.386 4.347 3.960 0.001 0.000 0.310 61 G C 0.083 174.978 174.900 -0.009 0.000 1.270 61 G CA 0.265 45.368 45.100 0.006 0.000 0.810 61 G HN 0.107 nan 8.290 nan 0.000 0.493 62 T N -2.445 112.104 114.554 -0.008 0.000 3.054 62 T HA 0.490 4.840 4.350 0.001 0.000 0.255 62 T C 0.738 175.404 174.700 -0.056 0.000 1.035 62 T CA 0.932 63.017 62.100 -0.026 0.000 0.941 62 T CB -0.231 68.625 68.868 -0.020 0.000 1.026 62 T HN 1.591 nan 8.240 nan 0.000 0.533 63 S N 0.621 116.281 115.700 -0.066 0.000 2.596 63 S HA 0.734 5.205 4.470 0.001 0.000 0.270 63 S C -0.774 173.739 174.600 -0.145 0.000 1.155 63 S CA -0.530 57.583 58.200 -0.146 0.000 0.827 63 S CB 1.729 64.799 63.200 -0.216 0.000 1.130 63 S HN 0.625 nan 8.310 nan 0.000 0.467 64 S N 0.126 115.679 115.700 -0.244 0.000 2.689 64 S HA 0.836 5.307 4.470 0.001 0.000 0.306 64 S C -1.741 172.621 174.600 -0.397 0.000 1.104 64 S CA -0.708 57.381 58.200 -0.184 0.000 0.973 64 S CB 0.707 63.790 63.200 -0.196 0.000 1.121 64 S HN 0.739 nan 8.310 nan 0.000 0.523 65 Y N 0.424 120.621 120.300 -0.172 0.000 2.391 65 Y HA 0.546 5.096 4.550 0.001 0.000 0.341 65 Y C 0.350 176.155 175.900 -0.158 0.000 0.965 65 Y CA -0.592 57.338 58.100 -0.283 0.000 1.067 65 Y CB 2.360 40.472 38.460 -0.579 0.000 1.199 65 Y HN 0.891 nan 8.280 nan 0.000 0.450 66 T N 0.711 115.241 114.554 -0.040 0.000 2.771 66 T HA 0.764 5.115 4.350 0.001 0.000 0.281 66 T C -0.816 173.879 174.700 -0.009 0.000 0.982 66 T CA -0.901 61.194 62.100 -0.008 0.000 0.978 66 T CB 1.679 70.530 68.868 -0.029 0.000 0.930 66 T HN 0.667 nan 8.240 nan 0.000 0.447 67 K N 1.879 122.274 120.400 -0.007 0.000 2.583 67 K HA 0.431 4.751 4.320 0.001 0.000 0.260 67 K C -0.230 176.332 176.600 -0.062 0.000 0.931 67 K CA -0.505 55.711 56.287 -0.119 0.000 0.849 67 K CB 1.147 33.420 32.500 -0.378 0.000 1.347 67 K HN 0.608 nan 8.250 nan 0.000 0.425 68 S N 1.776 117.449 115.700 -0.045 0.000 3.641 68 S HA -0.186 4.284 4.470 0.001 0.000 0.346 68 S C 0.845 175.491 174.600 0.077 0.000 1.074 68 S CA 1.600 59.829 58.200 0.049 0.000 1.026 68 S CB -1.656 61.642 63.200 0.162 0.000 0.908 68 S HN 1.410 nan 8.310 nan 0.000 0.479 69 G N -0.769 108.062 108.800 0.053 0.000 2.179 69 G HA2 -0.320 3.640 3.960 0.001 0.000 0.260 69 G HA3 -0.320 3.640 3.960 0.001 0.000 0.260 69 G C -0.040 174.904 174.900 0.073 0.000 0.977 69 G CA 0.589 45.724 45.100 0.059 0.000 0.641 69 G HN 0.600 nan 8.290 nan 0.000 0.533 70 M N 0.043 119.697 119.600 0.090 0.000 2.528 70 M HA 0.687 5.168 4.480 0.001 0.000 0.318 70 M C 0.058 176.410 176.300 0.088 0.000 1.195 70 M CA -0.632 54.730 55.300 0.104 0.000 1.000 70 M CB 1.936 34.631 32.600 0.158 0.000 1.615 70 M HN 0.026 nan 8.290 nan 0.000 0.469 71 I N 3.027 123.639 120.570 0.070 0.000 2.410 71 I HA 0.445 4.616 4.170 0.001 0.000 0.286 71 I C -1.137 175.012 176.117 0.054 0.000 1.009 71 I CA -0.388 60.933 61.300 0.035 0.000 1.111 71 I CB 1.179 39.160 38.000 -0.032 0.000 1.262 71 I HN 0.499 nan 8.210 nan 0.000 0.443 72 L N 5.728 127.014 121.223 0.105 0.000 2.354 72 L HA 0.559 4.900 4.340 0.001 0.000 0.269 72 L C 0.150 177.115 176.870 0.159 0.000 1.005 72 L CA -0.916 54.011 54.840 0.145 0.000 0.819 72 L CB 2.083 44.288 42.059 0.243 0.000 1.311 72 L HN 0.701 nan 8.230 nan 0.000 0.423 73 C N 0.317 119.686 119.300 0.113 0.000 2.705 73 C HA 0.220 4.681 4.460 0.001 0.000 0.382 73 C C 1.948 177.026 174.990 0.147 0.000 1.322 73 C CA -0.491 58.601 59.018 0.124 0.000 2.290 73 C CB 0.486 28.265 27.740 0.064 0.000 2.650 73 C HN 1.023 nan 8.230 nan 0.000 0.695 74 R N 1.045 121.645 120.500 0.166 0.000 2.081 74 R HA -0.114 4.227 4.340 0.001 0.000 0.235 74 R C 2.001 178.288 176.300 -0.023 0.000 1.131 74 R CA 2.128 58.252 56.100 0.040 0.000 0.960 74 R CB -0.285 30.140 30.300 0.208 0.000 0.856 74 R HN 0.836 nan 8.270 nan 0.000 0.436 75 N N 0.783 119.494 118.700 0.018 0.000 2.120 75 N HA -0.151 4.590 4.740 0.001 0.000 0.188 75 N C 1.070 176.557 175.510 -0.038 0.000 1.024 75 N CA 1.388 54.431 53.050 -0.011 0.000 0.852 75 N CB -0.312 38.176 38.487 0.002 0.000 1.003 75 N HN 0.278 nan 8.380 nan 0.000 0.424 76 D N -0.563 119.833 120.400 -0.007 0.000 2.234 76 D HA -0.109 4.531 4.640 0.001 0.000 0.205 76 D C 1.727 178.024 176.300 -0.004 0.000 0.962 76 D CA 0.347 54.339 54.000 -0.014 0.000 0.855 76 D CB -0.094 40.716 40.800 0.015 0.000 0.951 76 D HN 0.301 nan 8.370 nan 0.000 0.500 77 Y N 1.673 121.897 120.300 -0.127 0.000 2.163 77 Y HA -0.145 4.406 4.550 0.001 0.000 0.288 77 Y C 2.198 177.965 175.900 -0.223 0.000 1.136 77 Y CA 1.218 59.236 58.100 -0.138 0.000 1.147 77 Y CB -0.374 37.802 38.460 -0.473 0.000 0.987 77 Y HN -0.148 nan 8.280 nan 0.000 0.509 78 I N 0.136 120.510 120.570 -0.328 0.000 2.163 78 I HA -0.357 3.813 4.170 0.001 0.000 0.243 78 I C 2.751 178.671 176.117 -0.329 0.000 1.085 78 I CA 1.907 62.949 61.300 -0.431 0.000 1.347 78 I CB -0.461 37.361 38.000 -0.297 0.000 1.044 78 I HN 0.173 nan 8.210 nan 0.000 0.408 79 R N 1.109 121.468 120.500 -0.234 0.000 2.081 79 R HA -0.143 4.198 4.340 0.001 0.000 0.235 79 R C 2.255 178.381 176.300 -0.290 0.000 1.131 79 R CA 1.467 57.443 56.100 -0.207 0.000 0.960 79 R CB -0.099 30.112 30.300 -0.148 0.000 0.856 79 R HN 0.328 nan 8.270 nan 0.000 0.436 80 L N -1.001 119.990 121.223 -0.386 0.000 2.209 80 L HA 0.036 4.377 4.340 0.001 0.000 0.207 80 L C 1.053 177.326 176.870 -0.995 0.000 1.094 80 L CA 0.723 55.154 54.840 -0.681 0.000 0.790 80 L CB 0.134 41.721 42.059 -0.788 0.000 0.932 80 L HN 0.181 nan 8.230 nan 0.000 0.447 81 F N -1.124 118.570 119.950 -0.426 0.000 2.817 81 F HA 0.323 4.850 4.527 0.001 0.000 0.333 81 F C 1.468 176.973 175.800 -0.491 0.000 1.085 81 F CA -0.647 57.062 58.000 -0.485 0.000 1.170 81 F CB -0.235 38.344 39.000 -0.702 0.000 1.066 81 F HN -0.157 nan 8.300 nan 0.000 0.564 82 G N 0.376 108.950 108.800 -0.375 0.000 2.606 82 G HA2 0.088 4.048 3.960 0.001 0.000 0.252 82 G HA3 0.088 4.048 3.960 0.001 0.000 0.252 82 G C -0.106 174.683 174.900 -0.185 0.000 1.206 82 G CA -0.466 44.441 45.100 -0.322 0.000 0.861 82 G HN -0.012 nan 8.290 nan 0.000 0.561 83 N N 0.743 119.370 118.700 -0.122 0.000 2.399 83 N HA 0.151 4.892 4.740 0.001 0.000 0.259 83 N C 0.754 176.215 175.510 -0.082 0.000 1.160 83 N CA -0.016 52.987 53.050 -0.078 0.000 0.946 83 N CB 1.097 39.560 38.487 -0.039 0.000 1.156 83 N HN 0.567 nan 8.380 nan 0.000 0.489 84 S N 0.519 116.166 115.700 -0.089 0.000 2.624 84 S HA 0.736 5.206 4.470 0.001 0.000 0.263 84 S C 0.736 175.291 174.600 -0.075 0.000 1.287 84 S CA -0.575 57.575 58.200 -0.084 0.000 0.990 84 S CB 1.749 64.897 63.200 -0.087 0.000 0.950 84 S HN 0.453 nan 8.310 nan 0.000 0.561 85 G N -0.605 108.147 108.800 -0.081 0.000 3.222 85 G HA2 0.796 4.757 3.960 0.001 0.000 0.263 85 G HA3 0.796 4.757 3.960 0.001 0.000 0.263 85 G C -1.288 173.550 174.900 -0.103 0.000 1.312 85 G CA -0.648 44.397 45.100 -0.092 0.000 0.934 85 G HN 1.359 nan 8.290 nan 0.000 0.577 86 A N -1.670 121.071 122.820 -0.132 0.000 2.520 86 A HA 0.539 4.860 4.320 0.001 0.000 0.298 86 A C -0.773 176.684 177.584 -0.212 0.000 1.051 86 A CA -0.401 51.553 52.037 -0.139 0.000 0.690 86 A CB 1.153 20.098 19.000 -0.092 0.000 1.281 86 A HN 1.486 nan 8.150 nan 0.000 0.402 87 C N 1.738 120.890 119.300 -0.247 0.000 2.566 87 C HA 0.435 4.896 4.460 0.001 0.000 0.393 87 C C 1.810 176.676 174.990 -0.207 0.000 1.309 87 C CA 0.303 59.139 59.018 -0.303 0.000 1.801 87 C CB -0.547 27.017 27.740 -0.293 0.000 2.493 87 C HN 0.869 nan 8.230 nan 0.000 0.575 88 S N 3.535 119.016 115.700 -0.364 0.000 2.423 88 S HA -0.091 4.380 4.470 0.001 0.000 0.231 88 S C 1.911 176.507 174.600 -0.007 0.000 1.014 88 S CA 1.408 59.465 58.200 -0.239 0.000 0.965 88 S CB -0.023 62.932 63.200 -0.408 0.000 0.785 88 S HN 0.966 nan 8.310 nan 0.000 0.495 89 A N 0.614 123.505 122.820 0.118 0.000 1.855 89 A HA -0.084 4.236 4.320 0.001 0.000 0.213 89 A C 2.372 180.030 177.584 0.123 0.000 1.195 89 A CA 1.381 53.548 52.037 0.216 0.000 0.610 89 A CB -0.906 18.298 19.000 0.340 0.000 0.837 89 A HN 0.758 nan 8.150 nan 0.000 0.444 90 C N -3.256 116.120 119.300 0.125 0.000 2.926 90 C HA 0.581 5.041 4.460 0.001 0.000 0.272 90 C C 1.920 176.952 174.990 0.071 0.000 1.249 90 C CA 0.301 59.382 59.018 0.105 0.000 1.691 90 C CB -0.232 27.597 27.740 0.149 0.000 1.983 90 C HN 1.671 nan 8.230 nan 0.000 0.615 91 G N 0.421 109.246 108.800 0.043 0.000 2.205 91 G HA2 -0.188 3.773 3.960 0.001 0.000 0.261 91 G HA3 -0.188 3.773 3.960 0.001 0.000 0.261 91 G C -0.103 174.808 174.900 0.018 0.000 0.980 91 G CA 0.498 45.606 45.100 0.014 0.000 0.632 91 G HN 0.649 nan 8.290 nan 0.000 0.533 92 Q N 1.185 121.025 119.800 0.067 0.000 2.259 92 Q HA 0.536 4.877 4.340 0.001 0.000 0.246 92 Q C 0.926 176.962 176.000 0.060 0.000 0.920 92 Q CA 0.341 56.195 55.803 0.085 0.000 0.895 92 Q CB 1.454 30.279 28.738 0.145 0.000 1.220 92 Q HN 0.830 nan 8.270 nan 0.000 0.439 93 S N 1.237 116.956 115.700 0.031 0.000 2.566 93 S HA 0.309 4.780 4.470 0.001 0.000 0.280 93 S C 0.219 174.837 174.600 0.029 0.000 1.343 93 S CA -0.317 57.881 58.200 -0.003 0.000 1.036 93 S CB 0.225 63.418 63.200 -0.012 0.000 0.866 93 S HN 0.465 nan 8.310 nan 0.000 0.526 94 I N 2.769 123.317 120.570 -0.035 0.000 2.436 94 I HA 0.396 4.566 4.170 0.001 0.000 0.289 94 I C -2.430 173.668 176.117 -0.031 0.000 1.010 94 I CA -2.756 58.531 61.300 -0.021 0.000 1.098 94 I CB 2.181 40.099 38.000 -0.136 0.000 1.266 94 I HN 0.472 nan 8.210 nan 0.000 0.434 95 P HA 0.114 nan 4.420 nan 0.000 0.272 95 P C 0.492 177.759 177.300 -0.054 0.000 1.223 95 P CA -0.315 62.758 63.100 -0.045 0.000 0.784 95 P CB 0.929 32.604 31.700 -0.040 0.000 0.923 96 A N 2.146 124.918 122.820 -0.079 0.000 2.032 96 A HA -0.203 4.117 4.320 0.001 0.000 0.221 96 A C 1.937 179.488 177.584 -0.055 0.000 1.165 96 A CA 2.331 54.320 52.037 -0.079 0.000 0.645 96 A CB -1.608 17.317 19.000 -0.125 0.000 0.807 96 A HN 0.633 nan 8.150 nan 0.000 0.453 97 S N -1.014 114.655 115.700 -0.051 0.000 2.528 97 S HA 0.075 4.546 4.470 0.001 0.000 0.219 97 S C 0.619 175.212 174.600 -0.012 0.000 0.985 97 S CA 0.279 58.462 58.200 -0.029 0.000 0.914 97 S CB -0.152 63.028 63.200 -0.033 0.000 0.776 97 S HN 0.672 nan 8.310 nan 0.000 0.526 98 E N 1.024 121.218 120.200 -0.010 0.000 2.301 98 E HA 0.390 4.740 4.350 0.001 0.000 0.275 98 E C -0.749 175.850 176.600 -0.001 0.000 1.030 98 E CA -0.611 55.793 56.400 0.006 0.000 0.852 98 E CB 0.657 30.376 29.700 0.032 0.000 1.060 98 E HN 0.352 nan 8.360 nan 0.000 0.401 99 L N 4.065 125.289 121.223 0.003 0.000 2.397 99 L HA 0.265 4.606 4.340 0.001 0.000 0.271 99 L C -0.135 176.724 176.870 -0.019 0.000 1.148 99 L CA -0.432 54.401 54.840 -0.012 0.000 0.825 99 L CB 0.978 43.029 42.059 -0.013 0.000 1.117 99 L HN 0.432 nan 8.230 nan 0.000 0.456 100 V N 0.485 120.369 119.914 -0.050 0.000 3.007 100 V HA 0.578 4.698 4.120 0.001 0.000 0.311 100 V C -0.322 175.688 176.094 -0.139 0.000 1.120 100 V CA -1.094 61.162 62.300 -0.074 0.000 0.980 100 V CB 2.218 33.989 31.823 -0.087 0.000 1.033 100 V HN 0.562 nan 8.190 nan 0.000 0.429 101 M N 2.717 122.185 119.600 -0.219 0.000 2.314 101 M HA 0.625 5.105 4.480 0.001 0.000 0.342 101 M C -0.157 175.978 176.300 -0.276 0.000 1.171 101 M CA -0.171 54.838 55.300 -0.485 0.000 1.098 101 M CB 1.286 33.144 32.600 -1.236 0.000 1.559 101 M HN 0.760 nan 8.290 nan 0.000 0.459 102 R N 0.953 121.294 120.500 -0.265 0.000 2.599 102 R HA 0.881 5.222 4.340 0.001 0.000 0.295 102 R C -1.164 175.186 176.300 0.084 0.000 0.963 102 R CA -0.773 55.313 56.100 -0.025 0.000 0.883 102 R CB 2.179 32.456 30.300 -0.038 0.000 1.171 102 R HN 0.832 nan 8.270 nan 0.000 0.450 103 A N 1.945 124.932 122.820 0.278 0.000 2.488 103 A HA 0.255 4.575 4.320 0.001 0.000 0.295 103 A C -0.560 177.049 177.584 0.042 0.000 1.045 103 A CA -0.601 51.600 52.037 0.273 0.000 0.703 103 A CB 1.504 20.810 19.000 0.511 0.000 1.271 103 A HN 0.695 nan 8.150 nan 0.000 0.400 104 Q N 0.681 120.405 119.800 -0.126 0.000 2.435 104 Q HA -0.257 4.083 4.340 0.001 0.000 0.286 104 Q C 1.100 177.041 176.000 -0.097 0.000 1.229 104 Q CA 2.098 57.754 55.803 -0.245 0.000 0.884 104 Q CB -1.864 26.406 28.738 -0.780 0.000 1.245 104 Q HN 2.612 nan 8.270 nan 0.000 0.488 105 G N -0.704 108.075 108.800 -0.035 0.000 2.162 105 G HA2 -0.339 3.621 3.960 0.001 0.000 0.260 105 G HA3 -0.339 3.621 3.960 0.001 0.000 0.260 105 G C 0.081 174.964 174.900 -0.029 0.000 0.976 105 G CA 0.540 45.627 45.100 -0.022 0.000 0.655 105 G HN 0.538 nan 8.290 nan 0.000 0.533 106 N N -1.061 117.628 118.700 -0.019 0.000 2.459 106 N HA 0.706 5.447 4.740 0.001 0.000 0.288 106 N C -0.137 175.264 175.510 -0.183 0.000 1.186 106 N CA -0.329 52.645 53.050 -0.126 0.000 0.917 106 N CB 2.360 40.751 38.487 -0.159 0.000 1.219 106 N HN 0.597 nan 8.380 nan 0.000 0.525 107 V N -1.490 118.202 119.914 -0.370 0.000 2.769 107 V HA 0.658 4.779 4.120 0.001 0.000 0.312 107 V C -1.520 174.248 176.094 -0.542 0.000 1.061 107 V CA -0.696 61.424 62.300 -0.300 0.000 0.931 107 V CB 0.935 32.643 31.823 -0.192 0.000 1.010 107 V HN 0.587 nan 8.190 nan 0.000 0.433 108 Y N 0.453 120.691 120.300 -0.103 0.000 2.524 108 Y HA 0.592 5.143 4.550 0.001 0.000 0.347 108 Y C 0.295 176.128 175.900 -0.112 0.000 1.005 108 Y CA -0.754 57.310 58.100 -0.060 0.000 1.025 108 Y CB 1.554 40.102 38.460 0.147 0.000 1.275 108 Y HN 0.809 nan 8.280 nan 0.000 0.460 109 H N 1.797 120.959 119.070 0.153 0.000 2.972 109 H HA -0.016 4.541 4.556 0.001 0.000 0.343 109 H C 0.597 175.988 175.328 0.104 0.000 1.054 109 H CA -0.030 56.070 56.048 0.088 0.000 1.412 109 H CB 0.776 30.580 29.762 0.071 0.000 1.385 109 H HN 0.620 nan 8.280 nan 0.000 0.600 110 L N 2.301 123.631 121.223 0.178 0.000 2.043 110 L HA -0.223 4.118 4.340 0.001 0.000 0.212 110 L C 2.006 178.960 176.870 0.140 0.000 1.075 110 L CA 1.827 56.731 54.840 0.107 0.000 0.752 110 L CB -0.325 41.764 42.059 0.050 0.000 0.891 110 L HN 0.616 nan 8.230 nan 0.000 0.432 111 K N -1.750 118.724 120.400 0.124 0.000 2.525 111 K HA 0.010 4.330 4.320 0.001 0.000 0.192 111 K C 1.690 178.354 176.600 0.106 0.000 1.029 111 K CA 0.452 56.790 56.287 0.084 0.000 1.029 111 K CB -0.169 32.351 32.500 0.034 0.000 0.814 111 K HN 0.359 nan 8.250 nan 0.000 0.503 112 C N 0.110 119.525 119.300 0.191 0.000 2.799 112 C HA 0.152 4.613 4.460 0.001 0.000 0.267 112 C C 0.755 175.842 174.990 0.161 0.000 1.257 112 C CA -0.614 58.525 59.018 0.202 0.000 1.702 112 C CB -0.872 27.063 27.740 0.325 0.000 1.934 112 C HN 0.272 nan 8.230 nan 0.000 0.594 113 F N 3.603 123.522 119.950 -0.053 0.000 2.605 113 F HA 0.306 4.834 4.527 0.001 0.000 0.352 113 F C 0.942 176.613 175.800 -0.216 0.000 1.236 113 F CA -0.240 57.620 58.000 -0.234 0.000 1.267 113 F CB -0.338 38.530 39.000 -0.220 0.000 1.632 113 F HN 0.194 nan 8.300 nan 0.000 0.639 114 T N 0.008 114.340 114.554 -0.370 0.000 2.930 114 T HA 0.319 4.669 4.350 0.001 0.000 0.290 114 T C -0.425 174.068 174.700 -0.344 0.000 1.052 114 T CA -0.992 60.938 62.100 -0.283 0.000 1.017 114 T CB 1.082 69.868 68.868 -0.137 0.000 1.137 114 T HN 0.337 nan 8.240 nan 0.000 0.511 115 C N 2.091 121.252 119.300 -0.232 0.000 2.629 115 C HA 0.364 4.825 4.460 0.001 0.000 0.410 115 C C 2.057 176.925 174.990 -0.203 0.000 1.339 115 C CA -0.006 58.896 59.018 -0.195 0.000 1.810 115 C CB -1.064 26.647 27.740 -0.048 0.000 2.549 115 C HN 0.993 nan 8.230 nan 0.000 0.589 116 S N 3.415 118.892 115.700 -0.371 0.000 2.419 116 S HA -0.114 4.357 4.470 0.001 0.000 0.233 116 S C 1.761 176.317 174.600 -0.074 0.000 1.016 116 S CA 1.963 59.975 58.200 -0.314 0.000 0.974 116 S CB -0.068 62.758 63.200 -0.625 0.000 0.786 116 S HN 0.956 nan 8.310 nan 0.000 0.492 117 T N 1.088 115.673 114.554 0.052 0.000 2.818 117 T HA -0.040 4.311 4.350 0.001 0.000 0.246 117 T C 2.262 177.000 174.700 0.063 0.000 1.036 117 T CA 1.288 63.464 62.100 0.127 0.000 1.160 117 T CB -0.435 68.571 68.868 0.230 0.000 0.869 117 T HN 0.725 nan 8.240 nan 0.000 0.419 118 C N 1.167 120.502 119.300 0.058 0.000 2.673 118 C HA 0.467 4.928 4.460 0.001 0.000 0.264 118 C C 1.435 176.432 174.990 0.011 0.000 1.304 118 C CA -0.519 58.522 59.018 0.038 0.000 1.727 118 C CB -0.803 26.970 27.740 0.055 0.000 1.932 118 C HN 0.628 nan 8.230 nan 0.000 0.563 119 R N -0.549 119.943 120.500 -0.013 0.000 3.840 119 R HA -0.138 4.202 4.340 0.001 0.000 0.464 119 R C -0.807 175.474 176.300 -0.031 0.000 0.986 119 R CA 0.914 56.995 56.100 -0.032 0.000 1.305 119 R CB -2.565 27.724 30.300 -0.018 0.000 1.950 119 R HN 0.580 nan 8.270 nan 0.000 0.526 120 N N 1.912 120.600 118.700 -0.020 0.000 2.407 120 N HA -0.012 4.729 4.740 0.001 0.000 0.250 120 N C 0.269 175.751 175.510 -0.046 0.000 1.236 120 N CA 0.276 53.316 53.050 -0.016 0.000 0.879 120 N CB 0.409 38.901 38.487 0.008 0.000 1.088 120 N HN 0.161 nan 8.380 nan 0.000 0.450 121 R N 2.712 123.196 120.500 -0.027 0.000 2.347 121 R HA 0.196 4.536 4.340 0.001 0.000 0.304 121 R C -0.485 175.801 176.300 -0.024 0.000 1.072 121 R CA -0.383 55.702 56.100 -0.025 0.000 0.980 121 R CB 0.194 30.499 30.300 0.010 0.000 0.986 121 R HN 0.483 nan 8.270 nan 0.000 0.448 122 L N 5.423 126.611 121.223 -0.057 0.000 2.350 122 L HA 0.429 4.770 4.340 0.001 0.000 0.275 122 L C 0.068 176.991 176.870 0.088 0.000 1.099 122 L CA -0.746 54.065 54.840 -0.047 0.000 0.808 122 L CB 1.316 43.199 42.059 -0.294 0.000 1.149 122 L HN 0.465 nan 8.230 nan 0.000 0.442 123 V N 0.373 120.317 119.914 0.049 0.000 3.130 123 V HA 0.636 4.757 4.120 0.001 0.000 0.310 123 V C -2.719 173.392 176.094 0.028 0.000 1.158 123 V CA -2.809 59.515 62.300 0.040 0.000 1.029 123 V CB 1.766 33.606 31.823 0.027 0.000 1.057 123 V HN 0.468 nan 8.190 nan 0.000 0.436 124 P HA 0.278 nan 4.420 nan 0.000 0.263 124 P C 1.040 178.357 177.300 0.030 0.000 1.175 124 P CA 2.221 65.328 63.100 0.011 0.000 0.761 124 P CB 0.587 32.285 31.700 -0.003 0.000 0.794 125 G N 1.982 110.809 108.800 0.045 0.000 2.268 125 G HA2 -0.215 3.746 3.960 0.001 0.000 0.240 125 G HA3 -0.215 3.746 3.960 0.001 0.000 0.240 125 G C 0.028 174.967 174.900 0.064 0.000 1.010 125 G CA -0.151 44.980 45.100 0.050 0.000 0.618 125 G HN 0.516 nan 8.290 nan 0.000 0.516 126 D N 1.251 121.691 120.400 0.068 0.000 2.472 126 D HA 0.397 5.037 4.640 0.001 0.000 0.237 126 D C 1.133 177.513 176.300 0.134 0.000 1.141 126 D CA 0.252 54.298 54.000 0.076 0.000 0.875 126 D CB 0.413 41.244 40.800 0.052 0.000 1.192 126 D HN 0.447 nan 8.370 nan 0.000 0.450 127 R N 1.285 121.835 120.500 0.083 0.000 2.410 127 R HA 0.501 4.841 4.340 0.001 0.000 0.288 127 R C -0.205 176.164 176.300 0.114 0.000 1.051 127 R CA -0.441 55.694 56.100 0.058 0.000 1.021 127 R CB 0.594 30.854 30.300 -0.067 0.000 1.032 127 R HN 0.412 nan 8.270 nan 0.000 0.481 128 F N -1.327 118.489 119.950 -0.223 0.000 2.745 128 F HA 0.506 5.033 4.527 0.001 0.000 0.316 128 F C -1.215 174.378 175.800 -0.346 0.000 1.155 128 F CA -1.207 56.656 58.000 -0.229 0.000 0.937 128 F CB 1.325 40.260 39.000 -0.108 0.000 1.361 128 F HN 0.291 nan 8.300 nan 0.000 0.472 129 H N 0.122 119.227 119.070 0.058 0.000 2.622 129 H HA 0.403 4.960 4.556 0.001 0.000 0.363 129 H C -2.022 173.442 175.328 0.227 0.000 1.151 129 H CA -0.628 55.434 56.048 0.023 0.000 1.184 129 H CB 2.582 32.419 29.762 0.126 0.000 1.643 129 H HN 0.854 nan 8.280 nan 0.000 0.531 130 Y N 2.334 122.723 120.300 0.148 0.000 2.346 130 Y HA 0.448 4.999 4.550 0.001 0.000 0.332 130 Y C -1.334 174.681 175.900 0.193 0.000 0.985 130 Y CA -0.636 57.575 58.100 0.185 0.000 1.112 130 Y CB 0.854 39.388 38.460 0.124 0.000 1.170 130 Y HN 0.468 nan 8.280 nan 0.000 0.447 131 I N 6.582 127.094 120.570 -0.096 0.000 2.503 131 I HA 0.200 4.371 4.170 0.001 0.000 0.282 131 I C -0.526 175.460 176.117 -0.218 0.000 1.059 131 I CA -0.864 60.410 61.300 -0.043 0.000 1.081 131 I CB 1.438 39.496 38.000 0.096 0.000 1.210 131 I HN 0.754 nan 8.210 nan 0.000 0.450 132 N N 4.940 123.506 118.700 -0.224 0.000 2.738 132 N HA -0.193 4.548 4.740 0.001 0.000 0.249 132 N C 0.987 176.349 175.510 -0.247 0.000 1.047 132 N CA 1.370 54.338 53.050 -0.136 0.000 0.707 132 N CB -0.609 37.855 38.487 -0.038 0.000 0.937 132 N HN 1.200 nan 8.380 nan 0.000 0.545 133 G N -2.189 106.223 108.800 -0.647 0.000 2.199 133 G HA2 -0.311 3.650 3.960 0.001 0.000 0.254 133 G HA3 -0.311 3.650 3.960 0.001 0.000 0.254 133 G C 0.070 174.769 174.900 -0.334 0.000 0.982 133 G CA 0.519 45.424 45.100 -0.325 0.000 0.632 133 G HN 0.531 nan 8.290 nan 0.000 0.529 134 S N 0.479 115.916 115.700 -0.438 0.000 2.480 134 S HA 0.708 5.178 4.470 0.001 0.000 0.286 134 S C 0.224 174.479 174.600 -0.575 0.000 1.180 134 S CA -0.462 57.478 58.200 -0.434 0.000 1.075 134 S CB 1.354 64.363 63.200 -0.318 0.000 0.996 134 S HN 0.430 nan 8.310 nan 0.000 0.487 135 L N 3.709 124.547 121.223 -0.642 0.000 2.309 135 L HA 0.634 4.975 4.340 0.001 0.000 0.282 135 L C -1.148 175.280 176.870 -0.737 0.000 1.036 135 L CA -0.442 54.139 54.840 -0.431 0.000 0.806 135 L CB 0.725 42.525 42.059 -0.433 0.000 1.220 135 L HN 0.553 nan 8.230 nan 0.000 0.429 136 F N 0.805 120.812 119.950 0.093 0.000 2.569 136 F HA 0.433 4.961 4.527 0.001 0.000 0.312 136 F C 0.456 176.344 175.800 0.146 0.000 1.109 136 F CA -0.986 57.069 58.000 0.091 0.000 0.919 136 F CB 1.280 40.339 39.000 0.098 0.000 1.211 136 F HN 0.510 nan 8.300 nan 0.000 0.446 137 C N 0.643 120.088 119.300 0.242 0.000 2.563 137 C HA 0.269 4.730 4.460 0.001 0.000 0.358 137 C C 1.888 176.968 174.990 0.150 0.000 1.336 137 C CA -0.409 58.702 59.018 0.155 0.000 2.454 137 C CB 0.904 28.707 27.740 0.106 0.000 2.448 137 C HN 1.080 nan 8.230 nan 0.000 0.670 138 E N -0.102 120.071 120.200 -0.044 0.000 2.171 138 E HA -0.231 4.120 4.350 0.001 0.000 0.197 138 E C 1.456 177.916 176.600 -0.234 0.000 0.997 138 E CA 1.582 57.860 56.400 -0.204 0.000 0.810 138 E CB -0.174 29.256 29.700 -0.449 0.000 0.738 138 E HN 0.839 nan 8.360 nan 0.000 0.467 139 H N -0.936 118.205 119.070 0.120 0.000 2.551 139 H HA 0.121 4.678 4.556 0.001 0.000 0.271 139 H C 0.100 175.475 175.328 0.078 0.000 0.984 139 H CA 0.290 56.388 56.048 0.083 0.000 1.164 139 H CB 0.556 30.353 29.762 0.058 0.000 1.437 139 H HN 0.097 nan 8.280 nan 0.000 0.550 140 D N 1.064 121.566 120.400 0.170 0.000 2.788 140 D HA 0.039 4.680 4.640 0.001 0.000 0.289 140 D C 0.554 176.875 176.300 0.036 0.000 1.340 140 D CA -0.267 53.810 54.000 0.129 0.000 0.831 140 D CB 0.708 41.630 40.800 0.203 0.000 1.103 140 D HN 0.182 nan 8.370 nan 0.000 0.476 141 R N 2.585 123.071 120.500 -0.023 0.000 2.486 141 R HA -0.003 4.337 4.340 0.001 0.000 0.303 141 R C -2.026 174.040 176.300 -0.390 0.000 0.958 141 R CA -0.428 55.479 56.100 -0.322 0.000 1.077 141 R CB 0.432 30.549 30.300 -0.304 0.000 0.921 141 R HN -0.107 nan 8.270 nan 0.000 0.406 142 P HA 0.020 nan 4.420 nan 0.000 0.231 142 P C 0.410 177.475 177.300 -0.391 0.000 1.811 142 P CA -0.136 62.597 63.100 -0.611 0.000 1.051 142 P CB 0.981 32.002 31.700 -1.131 0.000 1.951 143 T N 1.321 115.711 114.554 -0.273 0.000 2.759 143 T HA -0.210 4.140 4.350 0.001 0.000 0.269 143 T C 1.759 176.366 174.700 -0.155 0.000 1.042 143 T CA 1.850 63.834 62.100 -0.193 0.000 1.140 143 T CB -0.299 68.487 68.868 -0.135 0.000 0.864 143 T HN 0.212 nan 8.240 nan 0.000 0.455 144 A N 0.871 123.603 122.820 -0.147 0.000 1.902 144 A HA 0.121 4.441 4.320 0.001 0.000 0.217 144 A C 2.451 179.967 177.584 -0.114 0.000 1.181 144 A CA 1.398 53.369 52.037 -0.110 0.000 0.623 144 A CB -0.852 18.093 19.000 -0.092 0.000 0.818 144 A HN 0.585 nan 8.150 nan 0.000 0.443 145 L N -0.464 120.664 121.223 -0.159 0.000 2.056 145 L HA -0.060 4.280 4.340 0.001 0.000 0.207 145 L C 1.148 177.946 176.870 -0.120 0.000 1.078 145 L CA 0.458 55.214 54.840 -0.139 0.000 0.749 145 L CB -0.405 41.540 42.059 -0.190 0.000 0.901 145 L HN 0.348 nan 8.230 nan 0.000 0.433 299 G N 0.523 109.321 108.800 -0.004 0.000 2.598 299 G HA2 0.111 4.071 3.960 0.001 0.000 0.215 299 G HA3 0.111 4.071 3.960 0.001 0.000 0.215 299 G C 0.134 175.098 174.900 0.107 0.000 1.131 299 G CA 0.542 45.642 45.100 -0.000 0.000 0.785 299 G HN 0.329 nan 8.290 nan 0.000 0.539 300 D N 0.884 121.337 120.400 0.088 0.000 2.434 300 D HA 0.165 4.806 4.640 0.001 0.000 0.252 300 D C 0.261 176.566 176.300 0.008 0.000 1.185 300 D CA 0.175 54.199 54.000 0.041 0.000 0.886 300 D CB 1.999 42.800 40.800 0.002 0.000 1.148 300 D HN -0.123 nan 8.370 nan 0.000 0.483 301 V N 4.429 124.303 119.914 -0.066 0.000 2.488 301 V HA 0.168 4.289 4.120 0.001 0.000 0.277 301 V C 0.712 176.643 176.094 -0.271 0.000 1.046 301 V CA -0.045 62.099 62.300 -0.261 0.000 0.986 301 V CB 0.706 32.428 31.823 -0.167 0.000 0.989 301 V HN 0.407 nan 8.190 nan 0.000 0.475 302 M N 4.320 123.643 119.600 -0.462 0.000 2.664 302 M HA 0.598 5.078 4.480 0.001 0.000 0.314 302 M C -0.962 175.265 176.300 -0.122 0.000 1.200 302 M CA -0.758 54.299 55.300 -0.406 0.000 0.916 302 M CB 2.437 34.551 32.600 -0.810 0.000 1.717 302 M HN 0.344 nan 8.290 nan 0.000 0.470 303 V N 2.277 122.253 119.914 0.104 0.000 2.398 303 V HA 0.316 4.437 4.120 0.001 0.000 0.286 303 V C -0.267 176.048 176.094 0.368 0.000 1.026 303 V CA -0.967 61.470 62.300 0.227 0.000 0.868 303 V CB 1.569 33.455 31.823 0.104 0.000 0.982 303 V HN 0.585 nan 8.190 nan 0.000 0.443 304 V N 4.595 124.703 119.914 0.324 0.000 2.529 304 V HA 0.344 4.465 4.120 0.001 0.000 0.292 304 V C 1.147 177.289 176.094 0.079 0.000 1.028 304 V CA 0.443 62.837 62.300 0.156 0.000 1.074 304 V CB 0.789 32.633 31.823 0.034 0.000 0.958 304 V HN 1.006 nan 8.190 nan 0.000 0.481 305 G N 3.580 112.399 108.800 0.032 0.000 2.528 305 G HA2 0.385 4.345 3.960 0.001 0.000 0.289 305 G HA3 0.385 4.345 3.960 0.001 0.000 0.289 305 G C -0.184 174.687 174.900 -0.048 0.000 1.192 305 G CA -0.550 44.549 45.100 -0.001 0.000 0.921 305 G HN 0.620 nan 8.290 nan 0.000 0.512 306 E N 0.557 120.736 120.200 -0.035 0.000 2.398 306 E HA 0.137 4.488 4.350 0.001 0.000 0.263 306 E C -1.774 174.784 176.600 -0.070 0.000 1.046 306 E CA -1.024 55.350 56.400 -0.044 0.000 0.908 306 E CB 0.645 30.330 29.700 -0.024 0.000 0.963 306 E HN 0.151 nan 8.360 nan 0.000 0.431 307 P HA 0.051 nan 4.420 nan 0.000 0.271 307 P C -0.465 176.801 177.300 -0.056 0.000 1.233 307 P CA 0.036 63.083 63.100 -0.088 0.000 0.789 307 P CB 0.486 32.144 31.700 -0.071 0.000 0.951 308 T N -2.032 112.489 114.554 -0.055 0.000 2.864 308 T HA 0.581 4.932 4.350 0.001 0.000 0.299 308 T C -0.280 174.405 174.700 -0.026 0.000 1.166 308 T CA -1.010 61.071 62.100 -0.032 0.000 1.007 308 T CB 0.499 69.349 68.868 -0.030 0.000 1.219 308 T HN 0.101 nan 8.240 nan 0.000 0.506 309 L N 2.204 123.423 121.223 -0.007 0.000 2.426 309 L HA 0.269 4.609 4.340 0.001 0.000 0.271 309 L C 1.973 178.838 176.870 -0.008 0.000 1.169 309 L CA -0.814 54.026 54.840 0.000 0.000 0.836 309 L CB 0.579 42.654 42.059 0.026 0.000 1.112 309 L HN 0.818 nan 8.230 nan 0.000 0.465 310 M N 2.677 122.264 119.600 -0.022 0.000 2.086 310 M HA -0.070 4.410 4.480 0.001 0.000 0.261 310 M C 1.797 178.082 176.300 -0.025 0.000 1.067 310 M CA 2.292 57.570 55.300 -0.037 0.000 1.116 310 M CB -0.647 31.921 32.600 -0.052 0.000 1.348 310 M HN 0.686 nan 8.290 nan 0.000 0.407 311 G N -0.803 107.988 108.800 -0.016 0.000 2.471 311 G HA2 0.300 4.261 3.960 0.001 0.000 0.219 311 G HA3 0.300 4.261 3.960 0.001 0.000 0.219 311 G C 1.022 175.957 174.900 0.059 0.000 1.125 311 G CA 0.662 45.759 45.100 -0.004 0.000 0.775 311 G HN 0.997 nan 8.290 nan 0.000 0.548 312 G N -0.021 108.818 108.800 0.065 0.000 2.569 312 G HA2 -0.255 3.706 3.960 0.001 0.000 0.259 312 G HA3 -0.255 3.706 3.960 0.001 0.000 0.259 312 G C -0.168 174.820 174.900 0.148 0.000 1.263 312 G CA 0.019 45.166 45.100 0.078 0.000 0.928 312 G HN 0.549 nan 8.290 nan 0.000 0.572 313 E N 0.097 120.359 120.200 0.103 0.000 2.366 313 E HA 0.540 4.890 4.350 0.001 0.000 0.266 313 E C -0.092 176.617 176.600 0.181 0.000 1.051 313 E CA 0.316 56.759 56.400 0.072 0.000 0.884 313 E CB 0.715 30.415 29.700 -0.001 0.000 1.006 313 E HN 0.635 nan 8.360 nan 0.000 0.417 314 F N -1.382 118.599 119.950 0.052 0.000 2.613 314 F HA 0.672 5.200 4.527 0.001 0.000 0.314 314 F C 0.219 176.074 175.800 0.092 0.000 1.075 314 F CA -1.290 56.755 58.000 0.074 0.000 0.945 314 F CB 0.463 39.522 39.000 0.099 0.000 1.310 314 F HN 0.416 nan 8.300 nan 0.000 0.467 315 G N 0.086 109.017 108.800 0.218 0.000 2.634 315 G HA2 0.339 4.300 3.960 0.001 0.000 0.255 315 G HA3 0.339 4.300 3.960 0.001 0.000 0.255 315 G C -0.441 174.568 174.900 0.182 0.000 1.205 315 G CA -0.133 45.038 45.100 0.118 0.000 0.884 315 G HN 0.935 nan 8.290 nan 0.000 0.549 316 D N -1.210 119.240 120.400 0.084 0.000 2.463 316 D HA -0.027 4.614 4.640 0.001 0.000 0.224 316 D C 1.554 177.885 176.300 0.051 0.000 1.174 316 D CA 0.045 54.092 54.000 0.078 0.000 0.829 316 D CB 0.135 40.920 40.800 -0.026 0.000 0.993 316 D HN 0.523 nan 8.370 nan 0.000 0.497 317 E N 0.853 121.108 120.200 0.091 0.000 2.204 317 E HA -0.211 4.140 4.350 0.001 0.000 0.195 317 E C 0.212 176.819 176.600 0.011 0.000 0.990 317 E CA 0.985 57.412 56.400 0.045 0.000 0.821 317 E CB -0.254 29.483 29.700 0.062 0.000 0.750 317 E HN 0.225 nan 8.360 nan 0.000 0.477 318 D N 0.923 121.340 120.400 0.028 0.000 2.369 318 D HA 0.047 4.688 4.640 0.001 0.000 0.211 318 D C -0.008 176.150 176.300 -0.237 0.000 1.077 318 D CA 0.010 53.978 54.000 -0.052 0.000 0.842 318 D CB 0.274 41.074 40.800 0.000 0.000 0.947 318 D HN 0.351 nan 8.370 nan 0.000 0.509 319 E N 1.408 121.406 120.200 -0.336 0.000 2.338 319 E HA 0.140 4.490 4.350 0.001 0.000 0.272 319 E C -0.307 176.036 176.600 -0.428 0.000 1.029 319 E CA -0.332 55.624 56.400 -0.740 0.000 0.872 319 E CB 0.612 29.946 29.700 -0.610 0.000 1.015 319 E HN -0.240 nan 8.360 nan 0.000 0.417 320 R N 4.782 125.017 120.500 -0.442 0.000 2.468 320 R HA 0.312 4.653 4.340 0.001 0.000 0.302 320 R C -0.535 175.626 176.300 -0.233 0.000 1.041 320 R CA -0.651 55.295 56.100 -0.257 0.000 0.899 320 R CB 0.678 30.855 30.300 -0.204 0.000 1.167 320 R HN 0.618 nan 8.270 nan 0.000 0.483 321 L N 3.627 124.752 121.223 -0.164 0.000 2.467 321 L HA 0.299 4.639 4.340 0.001 0.000 0.270 321 L C 0.642 177.459 176.870 -0.087 0.000 1.205 321 L CA 0.093 54.860 54.840 -0.120 0.000 0.828 321 L CB 0.347 42.363 42.059 -0.071 0.000 1.101 321 L HN 0.391 nan 8.230 nan 0.000 0.479 322 I N 1.140 121.666 120.570 -0.073 0.000 2.377 322 I HA 0.229 4.399 4.170 0.001 0.000 0.293 322 I C -0.098 176.027 176.117 0.013 0.000 0.987 322 I CA -0.185 61.088 61.300 -0.046 0.000 1.185 322 I CB 1.802 39.753 38.000 -0.082 0.000 1.341 322 I HN 0.526 nan 8.210 nan 0.000 0.455 323 T N 5.979 120.579 114.554 0.077 0.000 2.771 323 T HA 0.416 4.766 4.350 0.001 0.000 0.281 323 T C -0.072 174.697 174.700 0.115 0.000 0.982 323 T CA -0.689 61.468 62.100 0.095 0.000 0.978 323 T CB 0.740 69.680 68.868 0.120 0.000 0.930 323 T HN 0.418 nan 8.240 nan 0.000 0.447 324 R N 2.770 123.323 120.500 0.087 0.000 2.234 324 R HA 0.538 4.878 4.340 0.001 0.000 0.324 324 R C -0.541 175.843 176.300 0.140 0.000 1.054 324 R CA -0.336 55.830 56.100 0.110 0.000 0.912 324 R CB 0.488 30.827 30.300 0.065 0.000 1.030 324 R HN 0.488 nan 8.270 nan 0.000 0.455 325 L N 1.701 123.038 121.223 0.191 0.000 2.342 325 L HA 0.436 4.776 4.340 0.001 0.000 0.271 325 L C -0.028 176.989 176.870 0.245 0.000 1.008 325 L CA -0.786 54.168 54.840 0.190 0.000 0.818 325 L CB 2.074 44.245 42.059 0.186 0.000 1.296 325 L HN 0.554 nan 8.230 nan 0.000 0.427 326 E N 1.943 122.254 120.200 0.186 0.000 2.216 326 E HA 0.161 4.511 4.350 0.001 0.000 0.279 326 E C -0.666 175.926 176.600 -0.014 0.000 0.997 326 E CA -0.613 55.812 56.400 0.042 0.000 0.817 326 E CB 1.245 30.969 29.700 0.040 0.000 1.096 326 E HN 0.474 nan 8.360 nan 0.000 0.393 327 N N 0.000 118.645 118.700 -0.092 0.000 1.763 327 N HA 0.000 4.741 4.740 0.001 0.000 0.220 327 N CA 0.000 53.042 53.050 -0.012 0.000 0.885 327 N CB 0.000 38.464 38.487 -0.038 0.000 1.341 327 N HN 0.000 nan 8.380 nan 0.000 0.667