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 2j1u_1_B DATA FIRST_RESID 15 DATA SEQUENCE NLNIAYAKPT TQSSVDYNGD PNRAVDGNRN GNFNSGSVTH TRADNPSWWE DATA SEQUENCE VDLKKMDKVG LVKIYNRTDA ETQRLSNFDV ILYDNNRNEV AKKHVNNLSG DATA SEQUENCE ESVSLDFKEK GARYIKVKLL TSGVPLSLAE VEVFRES 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.704 175.510 0.324 0.000 1.280 15 N CA 0.000 53.118 53.050 0.113 0.000 0.885 15 N CB 0.000 38.539 38.487 0.086 0.000 1.341 16 L N 2.145 123.541 121.223 0.287 0.000 2.369 16 L HA 0.380 4.727 4.340 0.012 0.000 0.279 16 L C -0.338 176.646 176.870 0.190 0.000 1.108 16 L CA -0.107 54.862 54.840 0.214 0.000 0.852 16 L CB -0.165 41.971 42.059 0.129 0.000 1.169 16 L HN 0.608 nan 8.230 nan 0.000 0.452 17 N N 5.136 123.859 118.700 0.040 0.000 2.402 17 N HA 0.033 4.780 4.740 0.012 0.000 0.259 17 N C 1.036 176.480 175.510 -0.110 0.000 1.167 17 N CA -0.054 52.803 53.050 -0.321 0.000 0.949 17 N CB 0.181 38.511 38.487 -0.262 0.000 1.212 17 N HN 0.708 nan 8.380 nan 0.000 0.493 18 I N 0.556 121.050 120.570 -0.127 0.000 3.291 18 I HA 0.111 4.288 4.170 0.012 0.000 0.279 18 I C 1.216 177.324 176.117 -0.016 0.000 1.294 18 I CA 0.463 61.744 61.300 -0.032 0.000 1.428 18 I CB -0.002 37.985 38.000 -0.022 0.000 1.070 18 I HN 0.346 nan 8.210 nan 0.000 0.478 19 A N 0.609 123.415 122.820 -0.024 0.000 2.081 19 A HA 0.011 4.338 4.320 0.012 0.000 0.214 19 A C 1.116 178.748 177.584 0.080 0.000 1.158 19 A CA -0.185 51.875 52.037 0.038 0.000 0.724 19 A CB -0.609 18.440 19.000 0.082 0.000 0.826 19 A HN 0.600 nan 8.150 nan 0.000 0.463 20 Y N 0.694 120.976 120.300 -0.029 0.000 2.805 20 Y HA 0.150 4.702 4.550 0.004 0.000 0.331 20 Y C 1.156 177.059 175.900 0.004 0.000 1.241 20 Y CA 0.255 58.350 58.100 -0.009 0.000 1.546 20 Y CB 0.229 38.675 38.460 -0.023 0.000 1.248 20 Y HN 0.770 nan 8.280 nan 0.000 0.559 21 A N 3.086 125.536 122.820 -0.616 0.000 2.945 21 A HA -0.251 4.076 4.320 0.012 0.000 0.263 21 A C 0.586 178.031 177.584 -0.231 0.000 1.293 21 A CA 1.095 52.807 52.037 -0.540 0.000 0.944 21 A CB -1.886 16.641 19.000 -0.789 0.000 1.093 21 A HN 0.601 nan 8.150 nan 0.000 0.786 22 K N -0.295 120.029 120.400 -0.128 0.000 2.168 22 K HA 0.461 4.788 4.320 0.012 0.000 0.258 22 K C -2.607 173.957 176.600 -0.060 0.000 1.010 22 K CA -1.964 54.277 56.287 -0.076 0.000 0.929 22 K CB -0.054 32.419 32.500 -0.046 0.000 0.998 22 K HN 0.199 nan 8.250 nan 0.000 0.479 23 P HA 0.015 nan 4.420 nan 0.000 0.264 23 P C -0.465 176.789 177.300 -0.077 0.000 1.193 23 P CA 0.183 63.251 63.100 -0.052 0.000 0.763 23 P CB 0.348 32.025 31.700 -0.040 0.000 0.810 24 T N -0.621 113.881 114.554 -0.086 0.000 2.916 24 T HA 0.835 5.192 4.350 0.012 0.000 0.292 24 T C -0.354 174.256 174.700 -0.150 0.000 1.055 24 T CA -0.670 61.309 62.100 -0.200 0.000 1.009 24 T CB 1.728 70.493 68.868 -0.171 0.000 1.118 24 T HN 0.452 nan 8.240 nan 0.000 0.497 25 T N -1.092 113.328 114.554 -0.224 0.000 2.841 25 T HA 0.800 5.157 4.350 0.012 0.000 0.296 25 T C -1.192 173.423 174.700 -0.141 0.000 1.166 25 T CA -0.913 61.136 62.100 -0.084 0.000 1.007 25 T CB 2.142 71.054 68.868 0.073 0.000 1.253 25 T HN 1.134 nan 8.240 nan 0.000 0.511 26 Q N -0.327 119.322 119.800 -0.251 0.000 2.707 26 Q HA 0.563 4.910 4.340 0.012 0.000 0.307 26 Q C 0.586 175.891 176.000 -1.159 0.000 0.934 26 Q CA -0.581 54.838 55.803 -0.639 0.000 0.753 26 Q CB 0.855 29.502 28.738 -0.151 0.000 1.478 26 Q HN 0.643 nan 8.270 nan 0.000 0.458 27 S N -0.081 114.709 115.700 -1.516 0.000 2.402 27 S HA 0.010 4.487 4.470 0.012 0.000 0.229 27 S C 0.787 175.093 174.600 -0.491 0.000 1.021 27 S CA 0.971 58.404 58.200 -1.278 0.000 0.974 27 S CB -0.452 62.079 63.200 -1.114 0.000 0.800 27 S HN 0.923 nan 8.310 nan 0.000 0.484 28 S N -1.290 114.206 115.700 -0.341 0.000 2.656 28 S HA 0.643 5.120 4.470 0.012 0.000 0.265 28 S C -1.477 173.072 174.600 -0.085 0.000 1.132 28 S CA -0.888 57.218 58.200 -0.157 0.000 0.819 28 S CB 1.295 64.433 63.200 -0.102 0.000 1.119 28 S HN 0.296 nan 8.310 nan 0.000 0.476 29 V N 1.180 121.076 119.914 -0.029 0.000 2.735 29 V HA 0.812 4.939 4.120 0.012 0.000 0.310 29 V C -1.228 174.886 176.094 0.033 0.000 1.061 29 V CA -0.334 61.983 62.300 0.029 0.000 0.913 29 V CB 1.802 33.641 31.823 0.026 0.000 1.005 29 V HN 1.003 nan 8.190 nan 0.000 0.428 30 D N 1.041 121.500 120.400 0.099 0.000 2.661 30 D HA 0.488 5.135 4.640 0.012 0.000 0.228 30 D C -0.485 175.852 176.300 0.062 0.000 1.183 30 D CA -0.408 53.595 54.000 0.005 0.000 0.844 30 D CB 1.410 42.258 40.800 0.080 0.000 1.555 30 D HN 0.531 nan 8.370 nan 0.000 0.453 31 Y N 1.423 121.659 120.300 -0.107 0.000 3.721 31 Y HA -0.340 4.216 4.550 0.011 0.000 0.218 31 Y C 0.866 176.849 175.900 0.139 0.000 1.188 31 Y CA 0.676 58.742 58.100 -0.058 0.000 1.607 31 Y CB -1.868 36.392 38.460 -0.334 0.000 1.496 31 Y HN 0.485 nan 8.280 nan 0.000 0.626 32 N N -2.545 116.252 118.700 0.162 0.000 2.708 32 N HA -0.176 4.571 4.740 0.012 0.000 0.251 32 N C 0.640 176.251 175.510 0.168 0.000 1.123 32 N CA 1.293 54.421 53.050 0.130 0.000 0.739 32 N CB -1.226 37.316 38.487 0.093 0.000 1.113 32 N HN 0.787 nan 8.380 nan 0.000 0.561 33 G N 0.414 109.387 108.800 0.288 0.000 3.213 33 G HA2 0.149 4.116 3.960 0.012 0.000 0.263 33 G HA3 0.149 4.116 3.960 0.012 0.000 0.263 33 G C 0.027 175.043 174.900 0.194 0.000 0.829 33 G CA -0.308 44.974 45.100 0.303 0.000 1.983 33 G HN 0.138 nan 8.290 nan 0.000 0.616 34 D N 2.014 122.485 120.400 0.120 0.000 2.423 34 D HA 0.044 4.691 4.640 0.012 0.000 0.238 34 D C -0.971 175.416 176.300 0.144 0.000 1.142 34 D CA -1.304 52.756 54.000 0.101 0.000 0.884 34 D CB 1.971 42.808 40.800 0.062 0.000 1.199 34 D HN 0.150 nan 8.370 nan 0.000 0.438 35 P HA -0.157 nan 4.420 nan 0.000 0.222 35 P C 0.802 178.322 177.300 0.367 0.000 1.147 35 P CA 1.016 64.325 63.100 0.349 0.000 0.790 35 P CB -0.056 31.768 31.700 0.206 0.000 0.780 36 N N 0.321 119.130 118.700 0.183 0.000 2.443 36 N HA -0.129 4.619 4.740 0.012 0.000 0.184 36 N C 1.760 177.344 175.510 0.123 0.000 1.037 36 N CA 0.166 53.300 53.050 0.139 0.000 0.896 36 N CB -0.466 38.053 38.487 0.054 0.000 0.959 36 N HN 0.103 nan 8.380 nan 0.000 0.442 37 R N 0.458 121.022 120.500 0.106 0.000 2.152 37 R HA -0.010 4.337 4.340 0.012 0.000 0.232 37 R C 2.055 178.375 176.300 0.032 0.000 1.117 37 R CA 1.278 57.404 56.100 0.044 0.000 0.981 37 R CB -0.204 30.095 30.300 -0.002 0.000 0.870 37 R HN 0.339 nan 8.270 nan 0.000 0.451 38 A N 0.746 123.606 122.820 0.065 0.000 2.235 38 A HA 0.009 4.336 4.320 0.012 0.000 0.208 38 A C 1.494 179.126 177.584 0.079 0.000 1.172 38 A CA 0.761 52.769 52.037 -0.048 0.000 0.786 38 A CB 0.190 18.919 19.000 -0.452 0.000 0.804 38 A HN 0.215 nan 8.150 nan 0.000 0.479 39 V N -2.729 117.285 119.914 0.166 0.000 3.017 39 V HA 0.214 4.341 4.120 0.012 0.000 0.354 39 V C 0.305 176.488 176.094 0.148 0.000 1.389 39 V CA 0.349 62.752 62.300 0.172 0.000 1.163 39 V CB 0.008 31.939 31.823 0.180 0.000 1.178 39 V HN 0.380 nan 8.190 nan 0.000 0.547 40 D N 0.625 121.105 120.400 0.134 0.000 2.340 40 D HA 0.247 4.894 4.640 0.012 0.000 0.220 40 D C 1.681 178.154 176.300 0.289 0.000 1.039 40 D CA 0.735 54.831 54.000 0.160 0.000 0.866 40 D CB 0.423 41.264 40.800 0.068 0.000 0.913 40 D HN 0.972 nan 8.370 nan 0.000 0.523 41 G N 0.262 109.214 108.800 0.253 0.000 2.179 41 G HA2 -0.302 3.665 3.960 0.012 0.000 0.260 41 G HA3 -0.302 3.665 3.960 0.012 0.000 0.260 41 G C 0.042 174.902 174.900 -0.067 0.000 0.977 41 G CA 0.112 45.226 45.100 0.022 0.000 0.641 41 G HN 0.598 nan 8.290 nan 0.000 0.533 42 N N 0.001 118.669 118.700 -0.055 0.000 2.446 42 N HA 0.499 5.246 4.740 0.012 0.000 0.265 42 N C 1.170 176.584 175.510 -0.160 0.000 0.975 42 N CA -0.845 52.150 53.050 -0.093 0.000 0.928 42 N CB 0.774 39.227 38.487 -0.057 0.000 1.160 42 N HN 0.306 nan 8.380 nan 0.000 0.495 43 R N 1.840 122.202 120.500 -0.230 0.000 2.313 43 R HA 0.108 4.455 4.340 0.012 0.000 0.199 43 R C 0.298 176.503 176.300 -0.158 0.000 0.958 43 R CA -0.108 55.779 56.100 -0.355 0.000 1.047 43 R CB -0.266 29.696 30.300 -0.562 0.000 0.955 43 R HN 0.567 nan 8.270 nan 0.000 0.481 44 N N 0.508 119.149 118.700 -0.097 0.000 2.359 44 N HA -0.082 4.665 4.740 0.012 0.000 0.261 44 N C 0.874 176.366 175.510 -0.031 0.000 1.267 44 N CA -0.173 52.849 53.050 -0.047 0.000 0.864 44 N CB 0.685 39.145 38.487 -0.046 0.000 1.063 44 N HN 0.245 nan 8.380 nan 0.000 0.474 45 G N 3.138 111.941 108.800 0.006 0.000 3.042 45 G HA2 -0.116 3.851 3.960 0.012 0.000 0.212 45 G HA3 -0.116 3.851 3.960 0.012 0.000 0.212 45 G C 0.420 175.346 174.900 0.044 0.000 1.166 45 G CA -0.322 44.796 45.100 0.030 0.000 0.767 45 G HN 0.714 nan 8.290 nan 0.000 0.546 46 N N 0.190 118.907 118.700 0.029 0.000 2.452 46 N HA 0.054 4.801 4.740 0.012 0.000 0.266 46 N C 0.710 176.253 175.510 0.055 0.000 1.175 46 N CA -0.530 52.548 53.050 0.048 0.000 0.945 46 N CB 0.425 38.926 38.487 0.022 0.000 1.063 46 N HN 0.043 nan 8.380 nan 0.000 0.472 47 F N 4.974 124.915 119.950 -0.017 0.000 2.171 47 F HA -0.148 4.386 4.527 0.012 0.000 0.300 47 F C 1.590 177.382 175.800 -0.014 0.000 1.090 47 F CA 1.443 59.435 58.000 -0.013 0.000 1.293 47 F CB 0.030 39.015 39.000 -0.025 0.000 1.013 47 F HN 0.596 nan 8.300 nan 0.000 0.486 48 N N -0.170 118.571 118.700 0.068 0.000 2.272 48 N HA -0.203 4.544 4.740 0.012 0.000 0.185 48 N C 2.023 177.489 175.510 -0.075 0.000 1.014 48 N CA 1.315 54.370 53.050 0.009 0.000 0.870 48 N CB -0.490 38.023 38.487 0.042 0.000 0.975 48 N HN 0.385 nan 8.380 nan 0.000 0.433 49 S N -0.589 115.056 115.700 -0.091 0.000 2.442 49 S HA -0.004 4.473 4.470 0.012 0.000 0.236 49 S C 1.726 176.241 174.600 -0.141 0.000 1.007 49 S CA 1.081 59.224 58.200 -0.095 0.000 0.965 49 S CB -0.445 62.710 63.200 -0.075 0.000 0.773 49 S HN 0.485 nan 8.310 nan 0.000 0.504 50 G N 0.140 108.786 108.800 -0.257 0.000 2.157 50 G HA2 -0.281 3.686 3.960 0.012 0.000 0.248 50 G HA3 -0.281 3.686 3.960 0.012 0.000 0.248 50 G C 0.801 175.566 174.900 -0.225 0.000 0.979 50 G CA 0.674 45.608 45.100 -0.277 0.000 0.650 50 G HN 0.863 nan 8.290 nan 0.000 0.529 51 S N -0.933 114.649 115.700 -0.197 0.000 2.575 51 S HA 0.501 4.978 4.470 0.012 0.000 0.215 51 S C 0.780 175.308 174.600 -0.119 0.000 0.966 51 S CA 0.775 58.899 58.200 -0.126 0.000 0.911 51 S CB 0.137 63.280 63.200 -0.095 0.000 0.780 51 S HN 0.657 nan 8.310 nan 0.000 0.514 52 V N 2.690 122.498 119.914 -0.176 0.000 2.495 52 V HA 0.426 4.553 4.120 0.012 0.000 0.298 52 V C 0.551 176.660 176.094 0.025 0.000 1.031 52 V CA -0.822 61.443 62.300 -0.059 0.000 0.871 52 V CB 1.447 33.307 31.823 0.061 0.000 0.988 52 V HN 0.484 nan 8.190 nan 0.000 0.432 53 T N 1.012 115.613 114.554 0.078 0.000 2.788 53 T HA 0.536 4.893 4.350 0.012 0.000 0.287 53 T C -0.480 174.418 174.700 0.330 0.000 1.007 53 T CA -0.197 62.005 62.100 0.171 0.000 1.005 53 T CB 0.862 69.779 68.868 0.081 0.000 1.012 53 T HN 0.868 nan 8.240 nan 0.000 0.530 54 H N -0.377 118.823 119.070 0.217 0.000 3.154 54 H HA 0.416 4.979 4.556 0.012 0.000 0.330 54 H C -0.191 175.198 175.328 0.102 0.000 1.033 54 H CA -0.475 55.672 56.048 0.166 0.000 1.393 54 H CB 1.324 31.221 29.762 0.227 0.000 1.951 54 H HN 1.117 nan 8.280 nan 0.000 0.466 55 T N 1.408 116.022 114.554 0.100 0.000 2.897 55 T HA 0.529 4.886 4.350 0.012 0.000 0.278 55 T C 0.682 175.470 174.700 0.147 0.000 0.981 55 T CA -1.057 61.082 62.100 0.065 0.000 0.973 55 T CB 1.436 70.262 68.868 -0.070 0.000 1.092 55 T HN 0.523 nan 8.240 nan 0.000 0.543 56 R N -0.174 120.364 120.500 0.063 0.000 2.668 56 R HA 0.550 4.897 4.340 0.012 0.000 0.268 56 R C 0.356 176.673 176.300 0.029 0.000 1.232 56 R CA -0.530 55.607 56.100 0.062 0.000 1.166 56 R CB 0.067 30.374 30.300 0.012 0.000 1.179 56 R HN 0.802 nan 8.270 nan 0.000 0.606 57 A N 1.929 124.768 122.820 0.032 0.000 2.805 57 A HA 0.108 4.435 4.320 0.012 0.000 0.301 57 A C -0.652 176.940 177.584 0.013 0.000 1.557 57 A CA -0.360 51.689 52.037 0.020 0.000 1.254 57 A CB -0.481 18.536 19.000 0.029 0.000 1.114 57 A HN 0.479 nan 8.150 nan 0.000 0.553 58 D N 0.487 120.889 120.400 0.004 0.000 0.000 58 D HA 0.154 4.801 4.640 0.012 0.000 0.000 58 D C 0.002 176.328 176.300 0.043 0.000 0.000 58 D CA -0.317 53.688 54.000 0.009 0.000 0.000 58 D CB 0.704 41.484 40.800 -0.033 0.000 0.000 58 D HN 0.605 nan 8.370 nan 0.000 0.000 59 N N 0.803 119.543 118.700 0.067 0.000 2.844 59 N HA 0.215 4.962 4.740 0.012 0.000 0.268 59 N C -2.558 173.026 175.510 0.123 0.000 1.574 59 N CA -1.059 52.040 53.050 0.082 0.000 0.838 59 N CB 0.882 39.406 38.487 0.062 0.000 1.177 59 N HN 0.164 nan 8.380 nan 0.000 0.495 60 P HA 0.378 nan 4.420 nan 0.000 0.289 60 P C -0.478 176.924 177.300 0.171 0.000 1.300 60 P CA -0.371 62.822 63.100 0.154 0.000 0.828 60 P CB 1.222 33.026 31.700 0.173 0.000 1.235 61 S N 0.275 116.036 115.700 0.101 0.000 2.580 61 S HA 0.488 4.965 4.470 0.012 0.000 0.274 61 S C -0.302 174.396 174.600 0.163 0.000 1.329 61 S CA -0.374 57.837 58.200 0.018 0.000 1.036 61 S CB -0.077 63.111 63.200 -0.021 0.000 0.919 61 S HN 0.575 nan 8.310 nan 0.000 0.515 62 W N 1.009 122.365 121.300 0.094 0.000 3.146 62 W HA 0.605 5.271 4.660 0.011 0.000 0.319 62 W C -2.299 174.345 176.519 0.208 0.000 1.258 62 W CA -1.274 56.152 57.345 0.135 0.000 1.189 62 W CB 0.666 30.189 29.460 0.104 0.000 1.412 62 W HN 0.744 nan 8.180 nan 0.000 0.567 63 W N 2.434 123.995 121.300 0.436 0.000 3.033 63 W HA 0.611 5.276 4.660 0.007 0.000 0.336 63 W C -1.713 175.063 176.519 0.428 0.000 1.173 63 W CA -0.610 56.931 57.345 0.326 0.000 1.185 63 W CB 2.242 31.770 29.460 0.113 0.000 1.425 63 W HN 0.568 nan 8.180 nan 0.000 0.536 64 E N 3.607 123.516 120.200 -0.484 0.000 2.352 64 E HA 0.473 4.830 4.350 0.012 0.000 0.280 64 E C -2.248 173.740 176.600 -1.020 0.000 0.930 64 E CA -0.802 55.290 56.400 -0.514 0.000 0.765 64 E CB 2.548 32.180 29.700 -0.113 0.000 1.219 64 E HN 0.351 nan 8.360 nan 0.000 0.434 65 V N 2.674 122.161 119.914 -0.712 0.000 2.667 65 V HA 0.446 4.573 4.120 0.012 0.000 0.308 65 V C -1.296 174.753 176.094 -0.075 0.000 1.048 65 V CA -0.392 61.679 62.300 -0.381 0.000 0.928 65 V CB 1.895 33.626 31.823 -0.153 0.000 1.004 65 V HN 0.748 nan 8.190 nan 0.000 0.444 66 D N 4.610 124.973 120.400 -0.060 0.000 2.441 66 D HA 0.309 4.956 4.640 0.012 0.000 0.231 66 D C 0.788 176.994 176.300 -0.156 0.000 1.073 66 D CA -0.223 53.724 54.000 -0.089 0.000 0.850 66 D CB 1.417 42.226 40.800 0.016 0.000 1.062 66 D HN 0.501 nan 8.370 nan 0.000 0.524 67 L N 3.229 124.321 121.223 -0.218 0.000 2.465 67 L HA 0.003 4.350 4.340 0.012 0.000 0.224 67 L C 1.477 178.253 176.870 -0.156 0.000 1.145 67 L CA 0.322 55.069 54.840 -0.154 0.000 0.834 67 L CB -0.316 41.661 42.059 -0.136 0.000 0.944 67 L HN 0.560 nan 8.230 nan 0.000 0.451 68 K N -0.707 119.564 120.400 -0.216 0.000 3.578 68 K HA -0.194 4.133 4.320 0.012 0.000 0.268 68 K C 0.068 176.574 176.600 -0.157 0.000 0.986 68 K CA 1.657 57.845 56.287 -0.165 0.000 1.133 68 K CB -0.910 31.532 32.500 -0.097 0.000 1.317 68 K HN 0.464 nan 8.250 nan 0.000 0.517 69 K N -0.289 120.015 120.400 -0.159 0.000 2.499 69 K HA 0.501 4.828 4.320 0.012 0.000 0.277 69 K C -0.517 176.006 176.600 -0.129 0.000 1.025 69 K CA -1.187 55.025 56.287 -0.125 0.000 0.900 69 K CB 0.932 33.387 32.500 -0.075 0.000 1.494 69 K HN -0.217 nan 8.250 nan 0.000 0.442 70 M N 2.087 121.633 119.600 -0.090 0.000 2.269 70 M HA 0.129 4.616 4.480 0.012 0.000 0.350 70 M C -0.526 175.746 176.300 -0.047 0.000 1.429 70 M CA 0.868 56.129 55.300 -0.066 0.000 1.063 70 M CB -0.412 32.166 32.600 -0.037 0.000 1.841 70 M HN 0.645 nan 8.290 nan 0.000 0.455 71 D N 2.307 122.680 120.400 -0.044 0.000 2.531 71 D HA 0.396 5.043 4.640 0.012 0.000 0.244 71 D C -0.700 175.597 176.300 -0.005 0.000 1.090 71 D CA -0.612 53.375 54.000 -0.022 0.000 0.989 71 D CB 1.992 42.777 40.800 -0.026 0.000 1.433 71 D HN 0.232 nan 8.370 nan 0.000 0.492 72 K N 0.937 121.347 120.400 0.016 0.000 2.234 72 K HA 0.387 4.714 4.320 0.012 0.000 0.277 72 K C -0.658 175.975 176.600 0.055 0.000 1.038 72 K CA -0.591 55.718 56.287 0.036 0.000 0.888 72 K CB 1.528 34.055 32.500 0.044 0.000 1.091 72 K HN 0.137 nan 8.250 nan 0.000 0.467 73 V N 2.840 122.794 119.914 0.067 0.000 2.370 73 V HA 0.366 4.493 4.120 0.012 0.000 0.283 73 V C 1.037 177.243 176.094 0.186 0.000 1.023 73 V CA -0.417 61.944 62.300 0.103 0.000 0.857 73 V CB 1.235 33.079 31.823 0.035 0.000 0.985 73 V HN 0.949 nan 8.190 nan 0.000 0.443 74 G N 4.083 113.004 108.800 0.202 0.000 2.992 74 G HA2 0.337 4.304 3.960 0.012 0.000 0.195 74 G HA3 0.337 4.304 3.960 0.012 0.000 0.195 74 G C -0.107 174.951 174.900 0.263 0.000 2.032 74 G CA -0.368 44.857 45.100 0.208 0.000 0.831 74 G HN 0.416 nan 8.290 nan 0.000 0.647 75 L N 0.677 122.059 121.223 0.265 0.000 2.416 75 L HA 0.458 4.806 4.340 0.012 0.000 0.272 75 L C -0.158 176.955 176.870 0.406 0.000 1.161 75 L CA -0.137 54.879 54.840 0.293 0.000 0.845 75 L CB 1.512 43.710 42.059 0.232 0.000 1.119 75 L HN 0.020 nan 8.230 nan 0.000 0.464 76 V N 4.730 124.857 119.914 0.356 0.000 2.483 76 V HA 0.440 4.567 4.120 0.012 0.000 0.297 76 V C -0.265 175.993 176.094 0.273 0.000 1.027 76 V CA -1.009 61.492 62.300 0.335 0.000 0.855 76 V CB 1.708 33.767 31.823 0.394 0.000 0.995 76 V HN 0.627 nan 8.190 nan 0.000 0.424 77 K N 5.727 126.293 120.400 0.276 0.000 2.274 77 K HA 0.689 5.016 4.320 0.012 0.000 0.262 77 K C -1.159 175.513 176.600 0.120 0.000 0.961 77 K CA -0.509 55.874 56.287 0.161 0.000 0.833 77 K CB 2.434 35.070 32.500 0.228 0.000 1.102 77 K HN 0.519 nan 8.250 nan 0.000 0.436 78 I N 3.728 124.287 120.570 -0.020 0.000 2.355 78 I HA 0.254 4.431 4.170 0.012 0.000 0.288 78 I C -0.921 175.109 176.117 -0.145 0.000 0.999 78 I CA -0.882 60.417 61.300 -0.001 0.000 1.163 78 I CB 0.721 38.752 38.000 0.050 0.000 1.316 78 I HN 0.468 nan 8.210 nan 0.000 0.454 79 Y N 4.754 125.023 120.300 -0.053 0.000 2.328 79 Y HA 0.309 4.865 4.550 0.009 0.000 0.337 79 Y C 0.511 176.359 175.900 -0.087 0.000 1.008 79 Y CA -0.530 57.541 58.100 -0.048 0.000 1.129 79 Y CB 1.012 39.449 38.460 -0.038 0.000 1.185 79 Y HN 0.509 nan 8.280 nan 0.000 0.476 80 N N 2.466 121.199 118.700 0.056 0.000 2.493 80 N HA 0.176 4.923 4.740 0.012 0.000 0.275 80 N C -0.336 175.189 175.510 0.025 0.000 1.186 80 N CA -0.652 52.397 53.050 -0.002 0.000 0.978 80 N CB 0.738 39.216 38.487 -0.014 0.000 1.184 80 N HN 0.690 nan 8.380 nan 0.000 0.487 81 R N -0.400 120.101 120.500 0.001 0.000 2.734 81 R HA 0.026 4.373 4.340 0.012 0.000 0.266 81 R C 0.611 176.929 176.300 0.030 0.000 1.044 81 R CA 0.859 56.978 56.100 0.032 0.000 1.128 81 R CB 0.266 30.586 30.300 0.032 0.000 1.010 81 R HN 0.817 nan 8.270 nan 0.000 0.461 82 T N -2.013 112.566 114.554 0.041 0.000 2.954 82 T HA -0.016 4.341 4.350 0.012 0.000 0.252 82 T C 1.037 175.753 174.700 0.026 0.000 0.983 82 T CA 0.169 62.288 62.100 0.032 0.000 0.941 82 T CB 0.077 68.967 68.868 0.037 0.000 1.141 82 T HN 0.766 nan 8.240 nan 0.000 0.500 83 D N 2.410 122.831 120.400 0.035 0.000 2.194 83 D HA 0.296 4.943 4.640 0.012 0.000 0.204 83 D C 0.808 177.114 176.300 0.009 0.000 0.964 83 D CA 0.557 54.573 54.000 0.027 0.000 0.846 83 D CB 0.144 40.971 40.800 0.044 0.000 0.962 83 D HN 0.642 nan 8.370 nan 0.000 0.490 84 A N -0.527 122.293 122.820 -0.000 0.000 2.601 84 A HA 0.382 4.709 4.320 0.012 0.000 0.291 84 A C -0.722 176.843 177.584 -0.033 0.000 1.075 84 A CA -0.458 51.565 52.037 -0.023 0.000 0.671 84 A CB 1.017 19.990 19.000 -0.044 0.000 1.277 84 A HN -0.038 nan 8.150 nan 0.000 0.417 85 E N -0.008 120.169 120.200 -0.037 0.000 2.328 85 E HA -0.225 4.132 4.350 0.012 0.000 0.233 85 E C 1.093 177.669 176.600 -0.039 0.000 1.219 85 E CA 1.343 57.717 56.400 -0.042 0.000 0.717 85 E CB -2.300 27.360 29.700 -0.066 0.000 1.210 85 E HN 1.199 nan 8.360 nan 0.000 0.381 86 T N -2.460 112.081 114.554 -0.022 0.000 2.995 86 T HA -0.194 4.163 4.350 0.012 0.000 0.269 86 T C 1.667 176.359 174.700 -0.012 0.000 1.091 86 T CA 1.185 63.275 62.100 -0.017 0.000 1.128 86 T CB 0.035 68.901 68.868 -0.004 0.000 0.891 86 T HN 0.301 nan 8.240 nan 0.000 0.492 87 Q N 1.715 121.511 119.800 -0.007 0.000 2.437 87 Q HA -0.052 4.295 4.340 0.012 0.000 0.210 87 Q C 2.025 178.030 176.000 0.008 0.000 0.972 87 Q CA 0.832 56.640 55.803 0.007 0.000 0.903 87 Q CB -0.541 28.202 28.738 0.009 0.000 0.967 87 Q HN 0.555 nan 8.270 nan 0.000 0.486 88 R N 0.039 120.528 120.500 -0.018 0.000 2.096 88 R HA -0.013 4.334 4.340 0.012 0.000 0.235 88 R C 0.637 176.918 176.300 -0.032 0.000 1.127 88 R CA 0.620 56.700 56.100 -0.032 0.000 0.968 88 R CB -0.237 30.016 30.300 -0.079 0.000 0.861 88 R HN 0.161 nan 8.270 nan 0.000 0.440 89 L N 1.874 123.064 121.223 -0.055 0.000 2.404 89 L HA 0.099 4.446 4.340 0.012 0.000 0.277 89 L C -0.665 176.270 176.870 0.109 0.000 1.184 89 L CA 0.340 55.113 54.840 -0.111 0.000 1.013 89 L CB 0.113 42.050 42.059 -0.203 0.000 1.318 89 L HN 0.086 nan 8.230 nan 0.000 0.435 90 S N 1.753 117.612 115.700 0.264 0.000 2.565 90 S HA 0.390 4.867 4.470 0.012 0.000 0.274 90 S C -0.271 174.515 174.600 0.310 0.000 1.144 90 S CA -0.796 57.592 58.200 0.314 0.000 0.849 90 S CB 0.875 64.159 63.200 0.139 0.000 1.103 90 S HN 0.537 nan 8.310 nan 0.000 0.455 91 N N 0.193 118.970 118.700 0.128 0.000 2.671 91 N HA -0.158 4.589 4.740 0.012 0.000 0.261 91 N C -0.637 174.930 175.510 0.094 0.000 1.053 91 N CA 1.378 54.468 53.050 0.066 0.000 0.732 91 N CB -1.886 36.697 38.487 0.162 0.000 0.887 91 N HN 1.071 nan 8.380 nan 0.000 0.546 92 F N -1.378 118.409 119.950 -0.272 0.000 2.620 92 F HA 0.796 5.329 4.527 0.009 0.000 0.320 92 F C -0.278 175.400 175.800 -0.204 0.000 1.069 92 F CA -1.358 56.564 58.000 -0.130 0.000 0.953 92 F CB 1.239 40.217 39.000 -0.037 0.000 1.322 92 F HN -0.145 nan 8.300 nan 0.000 0.479 93 D N 1.134 121.651 120.400 0.195 0.000 2.198 93 D HA 0.573 5.220 4.640 0.012 0.000 0.247 93 D C -0.985 175.508 176.300 0.321 0.000 1.010 93 D CA -0.321 53.782 54.000 0.172 0.000 0.880 93 D CB 2.507 43.430 40.800 0.206 0.000 1.209 93 D HN 0.462 nan 8.370 nan 0.000 0.451 94 V N 2.782 122.861 119.914 0.275 0.000 2.378 94 V HA 0.476 4.604 4.120 0.012 0.000 0.288 94 V C -0.099 176.123 176.094 0.214 0.000 1.016 94 V CA -0.618 61.876 62.300 0.323 0.000 0.840 94 V CB 1.083 33.162 31.823 0.426 0.000 0.994 94 V HN 0.347 nan 8.190 nan 0.000 0.431 95 I N 5.714 126.334 120.570 0.083 0.000 2.498 95 I HA 0.500 4.677 4.170 0.012 0.000 0.290 95 I C -0.935 175.007 176.117 -0.292 0.000 1.032 95 I CA -0.632 60.590 61.300 -0.130 0.000 1.073 95 I CB 2.015 39.927 38.000 -0.148 0.000 1.251 95 I HN 0.307 nan 8.210 nan 0.000 0.426 96 L N 6.657 127.604 121.223 -0.459 0.000 2.309 96 L HA 0.507 4.854 4.340 0.012 0.000 0.282 96 L C -0.994 175.601 176.870 -0.459 0.000 1.036 96 L CA -0.279 54.333 54.840 -0.380 0.000 0.806 96 L CB 0.705 42.521 42.059 -0.405 0.000 1.220 96 L HN 0.334 nan 8.230 nan 0.000 0.429 97 Y N 0.550 120.860 120.300 0.016 0.000 2.485 97 Y HA 0.439 4.993 4.550 0.008 0.000 0.345 97 Y C 0.159 176.133 175.900 0.123 0.000 0.998 97 Y CA -1.325 56.815 58.100 0.066 0.000 1.059 97 Y CB 1.475 39.968 38.460 0.054 0.000 1.234 97 Y HN 0.684 nan 8.280 nan 0.000 0.461 98 D N -0.502 120.042 120.400 0.241 0.000 2.440 98 D HA 0.029 4.676 4.640 0.012 0.000 0.269 98 D C 0.555 176.983 176.300 0.213 0.000 1.249 98 D CA -0.281 53.812 54.000 0.155 0.000 1.055 98 D CB 0.345 41.195 40.800 0.082 0.000 1.104 98 D HN 0.462 nan 8.370 nan 0.000 0.561 99 N N -1.346 117.424 118.700 0.116 0.000 2.453 99 N HA -0.092 4.655 4.740 0.012 0.000 0.183 99 N C 0.220 175.817 175.510 0.144 0.000 1.041 99 N CA 0.747 53.867 53.050 0.117 0.000 0.900 99 N CB -0.272 38.237 38.487 0.037 0.000 0.961 99 N HN 0.425 nan 8.380 nan 0.000 0.443 100 N N -0.348 118.418 118.700 0.110 0.000 2.214 100 N HA 0.245 4.992 4.740 0.012 0.000 0.214 100 N C -0.528 175.004 175.510 0.037 0.000 1.132 100 N CA -0.163 52.924 53.050 0.061 0.000 0.856 100 N CB 0.450 38.960 38.487 0.039 0.000 1.020 100 N HN 0.016 nan 8.380 nan 0.000 0.509 101 R N 0.171 120.716 120.500 0.075 0.000 3.770 101 R HA -0.140 4.207 4.340 0.012 0.000 0.305 101 R C -1.017 175.378 176.300 0.159 0.000 1.184 101 R CA 0.264 56.372 56.100 0.012 0.000 0.823 101 R CB -1.942 28.192 30.300 -0.276 0.000 1.285 101 R HN 0.367 nan 8.270 nan 0.000 0.499 102 N N 1.968 120.764 118.700 0.160 0.000 2.497 102 N HA -0.005 4.742 4.740 0.012 0.000 0.268 102 N C 0.182 175.800 175.510 0.181 0.000 1.171 102 N CA 0.160 53.295 53.050 0.141 0.000 0.948 102 N CB 0.784 39.316 38.487 0.074 0.000 1.069 102 N HN 0.247 nan 8.380 nan 0.000 0.460 103 E N 1.396 121.661 120.200 0.109 0.000 2.366 103 E HA 0.054 4.411 4.350 0.012 0.000 0.266 103 E C 0.843 177.383 176.600 -0.100 0.000 1.015 103 E CA -0.340 55.974 56.400 -0.142 0.000 0.906 103 E CB 0.574 30.193 29.700 -0.135 0.000 0.979 103 E HN 0.467 nan 8.360 nan 0.000 0.443 104 V N 1.443 121.269 119.914 -0.147 0.000 3.570 104 V HA 0.600 4.727 4.120 0.012 0.000 0.257 104 V C 0.324 176.389 176.094 -0.048 0.000 1.272 104 V CA 0.501 62.761 62.300 -0.066 0.000 1.079 104 V CB 0.125 31.926 31.823 -0.037 0.000 0.829 104 V HN 0.588 nan 8.190 nan 0.000 0.454 105 A N 0.054 122.818 122.820 -0.093 0.000 2.599 105 A HA 0.786 5.113 4.320 0.012 0.000 0.294 105 A C -1.056 176.541 177.584 0.021 0.000 1.055 105 A CA -0.514 51.539 52.037 0.027 0.000 0.683 105 A CB 1.799 20.901 19.000 0.170 0.000 1.278 105 A HN 0.364 nan 8.150 nan 0.000 0.412 106 K N 0.954 121.453 120.400 0.166 0.000 2.543 106 K HA 0.603 4.930 4.320 0.012 0.000 0.255 106 K C -1.649 175.081 176.600 0.216 0.000 0.934 106 K CA -0.468 55.919 56.287 0.167 0.000 0.810 106 K CB 1.635 34.169 32.500 0.058 0.000 1.315 106 K HN 0.694 nan 8.250 nan 0.000 0.433 107 K N 1.772 122.317 120.400 0.242 0.000 2.435 107 K HA 0.296 4.623 4.320 0.012 0.000 0.251 107 K C -1.583 175.070 176.600 0.087 0.000 0.954 107 K CA -1.056 55.295 56.287 0.106 0.000 0.820 107 K CB 1.891 34.377 32.500 -0.024 0.000 1.292 107 K HN 0.550 nan 8.250 nan 0.000 0.436 108 H N 0.306 119.328 119.070 -0.080 0.000 2.495 108 H HA 0.487 5.050 4.556 0.012 0.000 0.348 108 H C -1.452 173.713 175.328 -0.273 0.000 1.113 108 H CA -0.682 55.272 56.048 -0.157 0.000 1.195 108 H CB 1.236 30.935 29.762 -0.104 0.000 1.521 108 H HN 0.172 nan 8.280 nan 0.000 0.509 109 V N 5.989 125.298 119.914 -1.007 0.000 2.448 109 V HA 0.133 4.260 4.120 0.012 0.000 0.295 109 V C 0.479 176.108 176.094 -0.774 0.000 1.025 109 V CA -0.768 61.029 62.300 -0.839 0.000 0.859 109 V CB 1.514 32.600 31.823 -1.228 0.000 0.988 109 V HN 0.908 nan 8.190 nan 0.000 0.431 110 N N 3.088 121.645 118.700 -0.239 0.000 2.124 110 N HA 0.034 4.781 4.740 0.012 0.000 0.189 110 N C 0.250 175.731 175.510 -0.049 0.000 1.050 110 N CA 1.050 54.063 53.050 -0.062 0.000 0.848 110 N CB 0.102 38.613 38.487 0.039 0.000 1.027 110 N HN 0.533 nan 8.380 nan 0.000 0.435 111 N N 0.141 118.825 118.700 -0.025 0.000 2.225 111 N HA 0.329 5.076 4.740 0.012 0.000 0.298 111 N C -1.077 174.451 175.510 0.029 0.000 1.076 111 N CA -0.534 52.532 53.050 0.027 0.000 0.792 111 N CB 2.080 40.581 38.487 0.024 0.000 1.498 111 N HN -0.069 nan 8.380 nan 0.000 0.474 112 L N 0.694 121.958 121.223 0.069 0.000 2.436 112 L HA 0.258 4.605 4.340 0.012 0.000 0.265 112 L C 1.634 178.516 176.870 0.020 0.000 1.168 112 L CA 0.648 55.519 54.840 0.051 0.000 0.815 112 L CB 0.702 42.798 42.059 0.061 0.000 1.109 112 L HN 0.578 nan 8.230 nan 0.000 0.462 113 S N 0.064 115.767 115.700 0.005 0.000 2.384 113 S HA 0.210 4.687 4.470 0.012 0.000 0.217 113 S C 0.848 175.448 174.600 -0.001 0.000 1.041 113 S CA 0.547 58.747 58.200 -0.000 0.000 0.948 113 S CB 0.102 63.298 63.200 -0.008 0.000 0.872 113 S HN 0.855 nan 8.310 nan 0.000 0.512 114 G N 0.691 109.487 108.800 -0.007 0.000 3.227 114 G HA2 0.276 4.243 3.960 0.012 0.000 0.171 114 G HA3 0.276 4.243 3.960 0.012 0.000 0.171 114 G C 0.133 175.030 174.900 -0.004 0.000 1.463 114 G CA -0.237 44.860 45.100 -0.005 0.000 1.016 114 G HN 0.329 nan 8.290 nan 0.000 0.594 115 E N -0.505 119.691 120.200 -0.006 0.000 2.478 115 E HA 0.175 4.532 4.350 0.012 0.000 0.194 115 E C 0.420 176.997 176.600 -0.038 0.000 1.045 115 E CA 0.420 56.824 56.400 0.006 0.000 0.868 115 E CB 0.376 30.102 29.700 0.045 0.000 0.885 115 E HN 0.322 nan 8.360 nan 0.000 0.505 116 S N -0.919 114.715 115.700 -0.110 0.000 2.596 116 S HA 0.539 5.016 4.470 0.012 0.000 0.270 116 S C -1.096 173.416 174.600 -0.146 0.000 1.155 116 S CA -0.955 57.099 58.200 -0.243 0.000 0.827 116 S CB 2.357 65.165 63.200 -0.654 0.000 1.130 116 S HN -0.058 nan 8.310 nan 0.000 0.467 117 V N 0.951 120.793 119.914 -0.120 0.000 2.735 117 V HA 0.829 4.956 4.120 0.012 0.000 0.310 117 V C -1.076 174.992 176.094 -0.043 0.000 1.061 117 V CA -0.269 62.004 62.300 -0.044 0.000 0.913 117 V CB 2.246 34.095 31.823 0.045 0.000 1.005 117 V HN 1.112 nan 8.190 nan 0.000 0.428 118 S N 6.890 122.573 115.700 -0.030 0.000 2.519 118 S HA 0.752 5.229 4.470 0.012 0.000 0.309 118 S C -0.873 173.726 174.600 -0.002 0.000 1.100 118 S CA -0.480 57.722 58.200 0.004 0.000 1.059 118 S CB 1.247 64.441 63.200 -0.010 0.000 1.008 118 S HN 0.617 nan 8.310 nan 0.000 0.478 119 L N 2.219 123.457 121.223 0.026 0.000 2.354 119 L HA 0.629 4.976 4.340 0.012 0.000 0.269 119 L C -0.766 176.053 176.870 -0.085 0.000 1.005 119 L CA -0.871 53.918 54.840 -0.086 0.000 0.819 119 L CB 1.576 43.564 42.059 -0.119 0.000 1.311 119 L HN 0.454 nan 8.230 nan 0.000 0.423 120 D N 1.033 121.302 120.400 -0.219 0.000 2.453 120 D HA 0.292 4.939 4.640 0.012 0.000 0.238 120 D C -0.136 176.018 176.300 -0.243 0.000 1.088 120 D CA -0.318 53.611 54.000 -0.119 0.000 0.854 120 D CB 0.986 41.746 40.800 -0.067 0.000 1.076 120 D HN 0.262 nan 8.370 nan 0.000 0.533 121 F N 2.602 122.581 119.950 0.049 0.000 2.773 121 F HA 0.165 4.699 4.527 0.011 0.000 0.304 121 F C 1.265 177.084 175.800 0.031 0.000 1.129 121 F CA -0.224 57.798 58.000 0.037 0.000 1.378 121 F CB 0.050 39.075 39.000 0.042 0.000 1.095 121 F HN 0.267 nan 8.300 nan 0.000 0.565 122 K N 0.995 121.475 120.400 0.134 0.000 3.077 122 K HA -0.296 4.031 4.320 0.012 0.000 0.264 122 K C -0.047 176.612 176.600 0.098 0.000 1.008 122 K CA 1.019 57.358 56.287 0.087 0.000 0.740 122 K CB -2.168 30.360 32.500 0.048 0.000 1.273 122 K HN 0.631 nan 8.250 nan 0.000 0.477 123 E N -2.021 118.251 120.200 0.120 0.000 2.637 123 E HA -0.236 4.121 4.350 0.012 0.000 0.265 123 E C -0.056 176.593 176.600 0.082 0.000 1.073 123 E CA 1.063 57.520 56.400 0.095 0.000 0.778 123 E CB -0.677 29.064 29.700 0.068 0.000 1.362 123 E HN 0.414 nan 8.360 nan 0.000 0.413 124 K N 1.317 121.781 120.400 0.106 0.000 2.412 124 K HA 0.231 4.558 4.320 0.012 0.000 0.281 124 K C 0.400 177.021 176.600 0.036 0.000 1.027 124 K CA 0.624 56.957 56.287 0.075 0.000 0.989 124 K CB 0.842 33.407 32.500 0.109 0.000 0.935 124 K HN 0.217 nan 8.250 nan 0.000 0.475 125 G N 2.373 111.185 108.800 0.020 0.000 2.364 125 G HA2 0.549 4.516 3.960 0.012 0.000 0.267 125 G HA3 0.549 4.516 3.960 0.012 0.000 0.267 125 G C -0.959 173.933 174.900 -0.012 0.000 1.233 125 G CA 0.058 45.161 45.100 0.004 0.000 0.885 125 G HN 0.765 nan 8.290 nan 0.000 0.490 126 A N 2.463 125.266 122.820 -0.029 0.000 2.609 126 A HA 0.754 5.081 4.320 0.012 0.000 0.291 126 A C 0.630 178.171 177.584 -0.073 0.000 1.096 126 A CA -0.689 51.328 52.037 -0.034 0.000 0.684 126 A CB 1.431 20.395 19.000 -0.061 0.000 1.282 126 A HN 0.694 nan 8.150 nan 0.000 0.412 127 R N -0.982 119.452 120.500 -0.110 0.000 2.195 127 R HA 0.273 4.620 4.340 0.012 0.000 0.197 127 R C -0.844 175.207 176.300 -0.415 0.000 0.990 127 R CA 0.732 56.628 56.100 -0.340 0.000 1.048 127 R CB 0.184 30.131 30.300 -0.587 0.000 0.997 127 R HN 0.699 nan 8.270 nan 0.000 0.502 128 Y N 0.004 120.310 120.300 0.011 0.000 2.446 128 Y HA 0.494 5.061 4.550 0.028 0.000 0.345 128 Y C -0.481 175.440 175.900 0.034 0.000 0.984 128 Y CA -1.049 57.062 58.100 0.018 0.000 1.058 128 Y CB 1.817 40.297 38.460 0.034 0.000 1.220 128 Y HN -0.140 nan 8.280 nan 0.000 0.455 129 I N 3.226 123.903 120.570 0.178 0.000 2.418 129 I HA 0.382 4.559 4.170 0.012 0.000 0.287 129 I C -0.680 175.564 176.117 0.213 0.000 1.008 129 I CA -0.774 60.609 61.300 0.139 0.000 1.104 129 I CB 1.799 39.861 38.000 0.104 0.000 1.264 129 I HN 0.489 nan 8.210 nan 0.000 0.438 130 K N 5.921 126.469 120.400 0.246 0.000 2.270 130 K HA 0.699 5.026 4.320 0.012 0.000 0.255 130 K C -1.546 175.269 176.600 0.359 0.000 0.936 130 K CA -0.579 55.886 56.287 0.297 0.000 0.809 130 K CB 2.153 34.801 32.500 0.247 0.000 1.131 130 K HN 0.384 nan 8.250 nan 0.000 0.427 131 V N 4.514 124.709 119.914 0.468 0.000 2.347 131 V HA 0.324 4.451 4.120 0.012 0.000 0.280 131 V C -0.516 175.807 176.094 0.381 0.000 1.021 131 V CA -0.640 61.896 62.300 0.394 0.000 0.847 131 V CB 1.092 33.084 31.823 0.281 0.000 0.990 131 V HN 0.727 nan 8.190 nan 0.000 0.444 132 K N 5.681 126.291 120.400 0.351 0.000 2.450 132 K HA 0.582 4.909 4.320 0.012 0.000 0.257 132 K C -0.877 175.904 176.600 0.302 0.000 0.953 132 K CA -0.684 55.803 56.287 0.334 0.000 0.844 132 K CB 1.294 33.958 32.500 0.273 0.000 1.103 132 K HN 0.604 nan 8.250 nan 0.000 0.429 133 L N 5.920 127.291 121.223 0.247 0.000 2.416 133 L HA 0.098 4.445 4.340 0.012 0.000 0.272 133 L C 1.146 178.140 176.870 0.206 0.000 1.161 133 L CA -0.208 54.762 54.840 0.215 0.000 0.845 133 L CB 0.562 42.702 42.059 0.134 0.000 1.119 133 L HN 0.721 nan 8.230 nan 0.000 0.464 134 L N 1.347 122.693 121.223 0.205 0.000 2.477 134 L HA 0.084 4.431 4.340 0.012 0.000 0.220 134 L C 0.634 177.584 176.870 0.134 0.000 1.106 134 L CA 0.398 55.343 54.840 0.176 0.000 0.851 134 L CB -0.095 42.089 42.059 0.208 0.000 0.994 134 L HN 0.640 nan 8.230 nan 0.000 0.462 135 T N 0.199 114.828 114.554 0.124 0.000 2.771 135 T HA 0.245 4.602 4.350 0.012 0.000 0.291 135 T C 0.409 175.159 174.700 0.084 0.000 0.954 135 T CA -0.090 62.066 62.100 0.093 0.000 1.045 135 T CB 1.748 70.666 68.868 0.082 0.000 0.917 135 T HN -0.040 nan 8.240 nan 0.000 0.484 136 S N 1.657 117.400 115.700 0.073 0.000 2.617 136 S HA 0.521 4.998 4.470 0.012 0.000 0.269 136 S C 1.435 176.064 174.600 0.050 0.000 1.292 136 S CA 0.327 58.566 58.200 0.066 0.000 1.010 136 S CB 0.717 63.954 63.200 0.062 0.000 0.944 136 S HN 1.177 nan 8.310 nan 0.000 0.536 137 G N 0.301 109.127 108.800 0.043 0.000 2.160 137 G HA2 -0.198 3.769 3.960 0.012 0.000 0.251 137 G HA3 -0.198 3.769 3.960 0.012 0.000 0.251 137 G C -0.219 174.696 174.900 0.025 0.000 1.008 137 G CA 0.135 45.254 45.100 0.031 0.000 0.724 137 G HN 0.694 nan 8.290 nan 0.000 0.514 138 V N 0.753 120.681 119.914 0.022 0.000 2.444 138 V HA 0.483 4.610 4.120 0.012 0.000 0.294 138 V C -1.929 174.152 176.094 -0.022 0.000 1.022 138 V CA -1.914 60.388 62.300 0.004 0.000 0.850 138 V CB 2.213 34.043 31.823 0.012 0.000 0.992 138 V HN 0.083 nan 8.190 nan 0.000 0.426 139 P HA 0.136 nan 4.420 nan 0.000 0.266 139 P C -0.823 176.374 177.300 -0.173 0.000 1.195 139 P CA -0.202 62.825 63.100 -0.121 0.000 0.768 139 P CB 0.531 32.121 31.700 -0.184 0.000 0.838 140 L N 3.153 124.277 121.223 -0.165 0.000 2.280 140 L HA 0.487 4.835 4.340 0.012 0.000 0.287 140 L C -0.606 176.144 176.870 -0.200 0.000 1.023 140 L CA 0.285 55.033 54.840 -0.155 0.000 0.819 140 L CB 0.720 42.736 42.059 -0.071 0.000 1.212 140 L HN 0.161 nan 8.230 nan 0.000 0.420 141 S N 5.954 121.521 115.700 -0.221 0.000 2.519 141 S HA 0.755 5.232 4.470 0.012 0.000 0.309 141 S C -0.811 173.693 174.600 -0.160 0.000 1.100 141 S CA -0.478 57.626 58.200 -0.160 0.000 1.059 141 S CB 1.177 64.288 63.200 -0.148 0.000 1.008 141 S HN 0.553 nan 8.310 nan 0.000 0.478 142 L N 2.281 123.396 121.223 -0.180 0.000 2.385 142 L HA 0.560 4.907 4.340 0.012 0.000 0.273 142 L C 1.050 177.828 176.870 -0.155 0.000 0.990 142 L CA -0.735 53.961 54.840 -0.239 0.000 0.821 142 L CB 1.739 43.507 42.059 -0.485 0.000 1.279 142 L HN 0.788 nan 8.230 nan 0.000 0.412 143 A N 2.271 125.046 122.820 -0.076 0.000 1.930 143 A HA 0.029 4.356 4.320 0.012 0.000 0.217 143 A C 0.563 178.087 177.584 -0.100 0.000 1.175 143 A CA 1.413 53.420 52.037 -0.050 0.000 0.627 143 A CB 0.015 19.022 19.000 0.011 0.000 0.815 143 A HN 0.744 nan 8.150 nan 0.000 0.443 144 E N -2.869 117.274 120.200 -0.096 0.000 2.401 144 E HA 0.478 4.835 4.350 0.012 0.000 0.283 144 E C -2.024 174.567 176.600 -0.015 0.000 1.053 144 E CA -0.300 56.031 56.400 -0.115 0.000 0.842 144 E CB 1.571 31.104 29.700 -0.279 0.000 1.222 144 E HN 0.037 nan 8.360 nan 0.000 0.429 145 V N 3.417 123.297 119.914 -0.056 0.000 2.443 145 V HA 0.493 4.620 4.120 0.012 0.000 0.293 145 V C -0.681 175.487 176.094 0.123 0.000 1.021 145 V CA -0.666 61.653 62.300 0.032 0.000 0.848 145 V CB 1.691 33.436 31.823 -0.131 0.000 0.998 145 V HN 0.599 nan 8.190 nan 0.000 0.424 146 E N 3.362 123.664 120.200 0.171 0.000 2.183 146 E HA 0.747 5.104 4.350 0.012 0.000 0.271 146 E C -1.429 175.112 176.600 -0.098 0.000 0.919 146 E CA -0.732 55.673 56.400 0.008 0.000 0.781 146 E CB 2.909 32.694 29.700 0.142 0.000 1.140 146 E HN 0.419 nan 8.360 nan 0.000 0.402 147 V N 3.588 123.266 119.914 -0.393 0.000 2.577 147 V HA 0.457 4.584 4.120 0.012 0.000 0.303 147 V C -1.072 174.694 176.094 -0.547 0.000 1.042 147 V CA -0.795 61.357 62.300 -0.246 0.000 0.872 147 V CB 0.755 32.549 31.823 -0.048 0.000 0.998 147 V HN 0.531 nan 8.190 nan 0.000 0.423 148 F N 2.463 122.481 119.950 0.113 0.000 2.561 148 F HA 0.599 5.129 4.527 0.006 0.000 0.321 148 F C 1.273 177.122 175.800 0.082 0.000 1.065 148 F CA -0.952 57.101 58.000 0.089 0.000 0.934 148 F CB 2.045 41.094 39.000 0.082 0.000 1.215 148 F HN 0.271 nan 8.300 nan 0.000 0.471 149 R N -0.023 120.617 120.500 0.234 0.000 2.236 149 R HA 0.006 4.353 4.340 0.012 0.000 0.208 149 R C -0.104 176.278 176.300 0.137 0.000 1.036 149 R CA 0.800 56.987 56.100 0.145 0.000 1.001 149 R CB 0.070 30.433 30.300 0.106 0.000 0.896 149 R HN 0.814 nan 8.270 nan 0.000 0.464 150 E N -1.322 118.972 120.200 0.157 0.000 2.433 150 E HA 0.716 5.073 4.350 0.012 0.000 0.264 150 E C -0.837 175.827 176.600 0.107 0.000 0.960 150 E CA -0.654 55.813 56.400 0.112 0.000 0.866 150 E CB 1.165 30.909 29.700 0.072 0.000 1.615 150 E HN -0.029 nan 8.360 nan 0.000 0.442 151 S N 0.000 115.735 115.700 0.058 0.000 2.498 151 S HA 0.000 4.477 4.470 0.012 0.000 0.327 151 S CA 0.000 nan 58.200 nan 0.000 1.107 151 S CB 0.000 nan 63.200 nan 0.000 0.593 151 S HN 0.000 nan 8.310 nan 0.000 0.517