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 3mk3_1_i DATA FIRST_RESID 1 DATA SEQUENCE MNIIKANVAA PDARVAITIA RFNQFINDSL LDGAVDALTR IGQVKDDNIT DATA SEQUENCE VVWVPGAYEL PLATEALAKS GKYDAVVALG TVIRGGTAHF EYVAGGASNG DATA SEQUENCE LASVAQDSGV PVAFGVLTTE SIEQAIERAG TKAGNKGAEA ALTALEMINV DATA SEQUENCE LKAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 N N 5.061 123.761 118.700 -0.001 0.000 2.524 2 N HA 0.798 5.538 4.740 -0.000 0.000 0.283 2 N C -1.321 174.189 175.510 -0.001 0.000 1.142 2 N CA -0.687 52.363 53.050 -0.001 0.000 0.984 2 N CB 1.571 40.057 38.487 -0.001 0.000 1.155 2 N HN 0.634 nan 8.380 nan 0.000 0.467 3 I N 1.037 121.606 120.570 -0.001 0.000 2.730 3 I HA 0.364 4.534 4.170 -0.000 0.000 0.298 3 I C -0.663 175.453 176.117 -0.000 0.000 1.089 3 I CA -1.028 60.272 61.300 -0.001 0.000 1.041 3 I CB 2.176 40.176 38.000 -0.000 0.000 1.235 3 I HN 0.515 nan 8.210 nan 0.000 0.423 4 I N 5.247 125.817 120.570 -0.000 0.000 2.390 4 I HA 0.336 4.506 4.170 -0.000 0.000 0.283 4 I C -0.627 175.490 176.117 0.000 0.000 1.016 4 I CA -0.669 60.631 61.300 -0.000 0.000 1.151 4 I CB 1.078 39.078 38.000 -0.000 0.000 1.293 4 I HN 0.375 nan 8.210 nan 0.000 0.458 5 K N 5.640 126.040 120.400 0.000 0.000 2.274 5 K HA 0.761 5.081 4.320 -0.000 0.000 0.262 5 K C -0.486 176.115 176.600 0.001 0.000 0.961 5 K CA -0.513 55.774 56.287 0.001 0.000 0.833 5 K CB 2.810 35.310 32.500 0.001 0.000 1.102 5 K HN 0.625 nan 8.250 nan 0.000 0.436 6 A N 2.834 125.655 122.820 0.001 0.000 2.256 6 A HA 0.357 4.677 4.320 -0.000 0.000 0.318 6 A C -0.397 177.188 177.584 0.002 0.000 1.103 6 A CA -0.708 51.330 52.037 0.001 0.000 0.860 6 A CB 0.682 19.683 19.000 0.002 0.000 1.182 6 A HN 0.864 nan 8.150 nan 0.000 0.501 7 N N -0.616 118.085 118.700 0.002 0.000 2.404 7 N HA 0.353 5.093 4.740 -0.000 0.000 0.297 7 N C 0.720 176.231 175.510 0.002 0.000 1.163 7 N CA -0.072 52.979 53.050 0.002 0.000 0.864 7 N CB 1.945 40.433 38.487 0.001 0.000 1.247 7 N HN 0.478 nan 8.380 nan 0.000 0.510 8 V N -0.312 119.603 119.914 0.001 0.000 3.129 8 V HA 0.320 4.440 4.120 -0.000 0.000 0.259 8 V C 0.944 177.038 176.094 0.001 0.000 1.116 8 V CA 0.296 62.596 62.300 0.001 0.000 1.127 8 V CB -0.832 30.991 31.823 0.000 0.000 0.742 8 V HN 0.594 nan 8.190 nan 0.000 0.474 9 A N 0.687 123.508 122.820 0.001 0.000 2.450 9 A HA 0.762 5.082 4.320 -0.000 0.000 0.255 9 A C 0.419 178.005 177.584 0.003 0.000 1.096 9 A CA 0.492 52.530 52.037 0.002 0.000 0.778 9 A CB -0.044 18.957 19.000 0.002 0.000 1.031 9 A HN 1.752 nan 8.150 nan 0.000 0.494 10 A N 4.699 127.521 122.820 0.004 0.000 2.913 10 A HA 0.575 4.895 4.320 -0.000 0.000 0.284 10 A C -2.111 175.477 177.584 0.007 0.000 1.273 10 A CA -0.479 51.562 52.037 0.005 0.000 0.899 10 A CB 0.590 19.594 19.000 0.007 0.000 1.444 10 A HN 0.511 nan 8.150 nan 0.000 0.586 11 P HA -0.041 nan 4.420 nan 0.000 0.218 11 P C 0.274 177.579 177.300 0.008 0.000 1.152 11 P CA 1.101 64.206 63.100 0.007 0.000 0.826 11 P CB 0.263 31.966 31.700 0.005 0.000 0.790 12 D N 0.030 120.434 120.400 0.007 0.000 2.338 12 D HA 0.165 4.805 4.640 -0.000 0.000 0.239 12 D C 0.834 177.140 176.300 0.009 0.000 1.095 12 D CA 0.234 54.238 54.000 0.006 0.000 0.888 12 D CB -0.176 40.626 40.800 0.003 0.000 0.899 12 D HN 0.165 nan 8.370 nan 0.000 0.525 13 A N 0.318 123.147 122.820 0.015 0.000 2.302 13 A HA 0.712 5.032 4.320 -0.000 0.000 0.285 13 A C 0.613 178.220 177.584 0.037 0.000 1.105 13 A CA -0.480 51.571 52.037 0.024 0.000 0.816 13 A CB 0.563 19.578 19.000 0.025 0.000 1.067 13 A HN 0.202 nan 8.150 nan 0.000 0.489 14 R N 0.971 121.506 120.500 0.058 0.000 2.360 14 R HA 0.631 4.971 4.340 -0.000 0.000 0.318 14 R C -1.222 175.198 176.300 0.201 0.000 0.950 14 R CA -0.422 55.744 56.100 0.110 0.000 0.837 14 R CB 0.746 31.085 30.300 0.065 0.000 1.165 14 R HN 0.934 nan 8.270 nan 0.000 0.458 15 V N 1.192 121.204 119.914 0.163 0.000 2.628 15 V HA 0.877 4.997 4.120 -0.000 0.000 0.306 15 V C 0.159 176.221 176.094 -0.053 0.000 1.045 15 V CA -0.950 61.395 62.300 0.076 0.000 0.905 15 V CB 1.946 33.775 31.823 0.011 0.000 0.997 15 V HN 1.112 nan 8.190 nan 0.000 0.436 16 A N 5.340 127.996 122.820 -0.274 0.000 2.318 16 A HA 0.878 5.198 4.320 -0.000 0.000 0.324 16 A C -0.778 176.625 177.584 -0.301 0.000 1.170 16 A CA -0.505 51.230 52.037 -0.503 0.000 0.810 16 A CB 0.641 18.982 19.000 -1.098 0.000 1.198 16 A HN 0.756 nan 8.150 nan 0.000 0.484 17 I N 2.376 122.786 120.570 -0.266 0.000 2.378 17 I HA 0.357 4.527 4.170 -0.000 0.000 0.291 17 I C 0.152 176.102 176.117 -0.277 0.000 0.992 17 I CA -0.350 60.806 61.300 -0.241 0.000 1.154 17 I CB 2.251 40.114 38.000 -0.230 0.000 1.315 17 I HN 0.717 nan 8.210 nan 0.000 0.448 18 T N 4.979 119.382 114.554 -0.250 0.000 2.758 18 T HA 0.659 5.009 4.350 -0.000 0.000 0.285 18 T C -0.373 174.159 174.700 -0.280 0.000 0.981 18 T CA -0.587 61.367 62.100 -0.244 0.000 0.965 18 T CB 1.324 70.092 68.868 -0.166 0.000 0.927 18 T HN 0.291 nan 8.240 nan 0.000 0.448 19 I N 2.281 122.619 120.570 -0.388 0.000 2.530 19 I HA 0.575 4.745 4.170 -0.000 0.000 0.297 19 I C 0.321 176.344 176.117 -0.156 0.000 1.011 19 I CA -1.379 59.680 61.300 -0.402 0.000 1.107 19 I CB 1.979 39.459 38.000 -0.867 0.000 1.285 19 I HN 0.872 nan 8.210 nan 0.000 0.436 20 A N 6.040 128.846 122.820 -0.024 0.000 2.328 20 A HA 0.331 4.651 4.320 -0.000 0.000 0.284 20 A C 1.174 178.945 177.584 0.311 0.000 1.160 20 A CA -0.555 51.570 52.037 0.146 0.000 0.818 20 A CB 0.348 19.421 19.000 0.121 0.000 1.087 20 A HN 0.921 nan 8.150 nan 0.000 0.504 21 R N 2.500 123.257 120.500 0.428 0.000 2.153 21 R HA 0.008 4.347 4.340 -0.000 0.000 0.218 21 R C 0.118 176.640 176.300 0.370 0.000 1.072 21 R CA 0.211 56.584 56.100 0.455 0.000 0.990 21 R CB -0.181 30.290 30.300 0.285 0.000 0.889 21 R HN 0.464 nan 8.270 nan 0.000 0.452 22 F N 3.820 123.863 119.950 0.156 0.000 2.602 22 F HA 0.040 4.567 4.527 0.000 0.000 0.385 22 F C 0.119 175.998 175.800 0.131 0.000 1.063 22 F CA 0.068 58.141 58.000 0.122 0.000 1.233 22 F CB -0.118 38.949 39.000 0.112 0.000 1.067 22 F HN 0.290 nan 8.300 nan 0.000 0.564 23 N N 2.590 121.631 118.700 0.568 0.000 2.882 23 N HA -0.272 4.468 4.740 -0.000 0.000 0.249 23 N C 1.377 177.044 175.510 0.262 0.000 1.079 23 N CA 1.198 54.401 53.050 0.255 0.000 0.800 23 N CB -1.322 37.170 38.487 0.008 0.000 1.124 23 N HN 0.852 nan 8.380 nan 0.000 0.557 24 Q N -0.844 119.135 119.800 0.298 0.000 2.234 24 Q HA -0.138 4.202 4.340 -0.000 0.000 0.206 24 Q C 1.793 177.931 176.000 0.230 0.000 0.980 24 Q CA 1.436 57.404 55.803 0.275 0.000 0.869 24 Q CB -0.507 28.383 28.738 0.253 0.000 0.912 24 Q HN 0.461 nan 8.270 nan 0.000 0.436 25 F N 0.940 120.955 119.950 0.108 0.000 2.184 25 F HA -0.217 4.310 4.527 -0.000 0.000 0.301 25 F C 1.555 177.394 175.800 0.065 0.000 1.076 25 F CA 1.649 59.695 58.000 0.076 0.000 1.295 25 F CB 0.049 39.088 39.000 0.065 0.000 1.026 25 F HN 0.116 nan 8.300 nan 0.000 0.494 26 I N -0.703 120.037 120.570 0.282 0.000 2.729 26 I HA -0.167 4.003 4.170 -0.000 0.000 0.256 26 I C 1.861 178.020 176.117 0.071 0.000 1.115 26 I CA 0.368 61.767 61.300 0.165 0.000 1.446 26 I CB -0.441 37.665 38.000 0.178 0.000 1.176 26 I HN -0.042 nan 8.210 nan 0.000 0.446 27 N N 1.171 119.930 118.700 0.098 0.000 2.258 27 N HA -0.204 4.536 4.740 -0.000 0.000 0.187 27 N C 1.251 176.797 175.510 0.061 0.000 1.012 27 N CA 1.298 54.387 53.050 0.065 0.000 0.870 27 N CB -0.444 38.107 38.487 0.106 0.000 0.977 27 N HN 0.331 nan 8.380 nan 0.000 0.434 28 D N 0.084 120.540 120.400 0.093 0.000 2.092 28 D HA -0.101 4.539 4.640 -0.000 0.000 0.193 28 D C 1.889 178.195 176.300 0.010 0.000 0.994 28 D CA 0.911 54.962 54.000 0.084 0.000 0.828 28 D CB -0.400 40.419 40.800 0.032 0.000 0.963 28 D HN 0.104 nan 8.370 nan 0.000 0.450 29 S N -0.365 115.314 115.700 -0.034 0.000 2.383 29 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 29 S C 1.906 176.489 174.600 -0.029 0.000 1.026 29 S CA 0.293 58.468 58.200 -0.040 0.000 0.981 29 S CB -0.230 62.938 63.200 -0.053 0.000 0.818 29 S HN 0.038 nan 8.310 nan 0.000 0.472 30 L N 1.330 122.536 121.223 -0.027 0.000 2.043 30 L HA -0.057 4.283 4.340 -0.000 0.000 0.212 30 L C 2.206 179.039 176.870 -0.061 0.000 1.075 30 L CA 1.486 56.300 54.840 -0.044 0.000 0.752 30 L CB -1.045 40.982 42.059 -0.053 0.000 0.891 30 L HN 0.369 nan 8.230 nan 0.000 0.432 31 L N -0.471 120.713 121.223 -0.064 0.000 1.948 31 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 31 L C 2.185 179.027 176.870 -0.048 0.000 1.074 31 L CA 1.885 56.677 54.840 -0.081 0.000 0.753 31 L CB -1.240 40.772 42.059 -0.079 0.000 0.888 31 L HN 0.296 nan 8.230 nan 0.000 0.432 32 D N -0.155 120.232 120.400 -0.022 0.000 2.242 32 D HA -0.247 4.393 4.640 -0.000 0.000 0.190 32 D C 2.044 178.330 176.300 -0.022 0.000 1.012 32 D CA 1.691 55.681 54.000 -0.015 0.000 0.875 32 D CB -0.839 39.953 40.800 -0.013 0.000 0.922 32 D HN 0.568 nan 8.370 nan 0.000 0.448 33 G N 0.591 109.375 108.800 -0.027 0.000 2.459 33 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 33 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 33 G C 1.744 176.625 174.900 -0.031 0.000 1.183 33 G CA 1.895 46.979 45.100 -0.026 0.000 0.776 33 G HN 0.469 nan 8.290 nan 0.000 0.552 34 A N 0.216 123.010 122.820 -0.043 0.000 1.851 34 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 34 A C 2.657 180.216 177.584 -0.042 0.000 1.195 34 A CA 2.498 54.505 52.037 -0.050 0.000 0.622 34 A CB -0.955 18.001 19.000 -0.074 0.000 0.831 34 A HN 0.412 nan 8.150 nan 0.000 0.444 35 V N 0.820 120.708 119.914 -0.043 0.000 2.231 35 V HA -0.373 3.747 4.120 -0.000 0.000 0.250 35 V C 2.340 178.423 176.094 -0.019 0.000 1.058 35 V CA 2.800 65.082 62.300 -0.031 0.000 1.022 35 V CB -1.305 30.505 31.823 -0.022 0.000 0.640 35 V HN 0.787 nan 8.190 nan 0.000 0.445 36 D N 0.385 120.775 120.400 -0.016 0.000 2.126 36 D HA -0.233 4.407 4.640 -0.000 0.000 0.190 36 D C 2.068 178.361 176.300 -0.011 0.000 1.001 36 D CA 1.975 55.968 54.000 -0.011 0.000 0.841 36 D CB -0.301 40.493 40.800 -0.010 0.000 0.949 36 D HN 0.418 nan 8.370 nan 0.000 0.446 37 A N 0.375 123.186 122.820 -0.015 0.000 1.870 37 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 37 A C 2.470 180.047 177.584 -0.011 0.000 1.224 37 A CA 2.032 54.061 52.037 -0.013 0.000 0.650 37 A CB -1.327 17.662 19.000 -0.017 0.000 0.836 37 A HN 0.431 nan 8.150 nan 0.000 0.454 38 L N -0.677 120.537 121.223 -0.015 0.000 1.976 38 L HA -0.295 4.045 4.340 -0.000 0.000 0.223 38 L C 3.147 180.014 176.870 -0.005 0.000 1.081 38 L CA 2.583 57.416 54.840 -0.011 0.000 0.784 38 L CB -1.223 40.827 42.059 -0.016 0.000 0.896 38 L HN 0.777 nan 8.230 nan 0.000 0.438 39 T N -1.949 112.602 114.554 -0.005 0.000 2.612 39 T HA -0.287 4.063 4.350 -0.000 0.000 0.259 39 T C 1.945 176.645 174.700 -0.001 0.000 1.065 39 T CA 1.334 63.434 62.100 -0.001 0.000 1.167 39 T CB -0.523 68.345 68.868 0.000 0.000 0.863 39 T HN 0.271 nan 8.240 nan 0.000 0.407 40 R N 0.355 120.854 120.500 -0.002 0.000 2.105 40 R HA -0.054 4.286 4.340 -0.000 0.000 0.239 40 R C 2.280 178.579 176.300 -0.001 0.000 1.135 40 R CA 1.610 57.709 56.100 -0.001 0.000 0.967 40 R CB -0.256 30.043 30.300 -0.002 0.000 0.861 40 R HN 0.452 nan 8.270 nan 0.000 0.442 41 I N -0.549 120.020 120.570 -0.002 0.000 2.512 41 I HA 0.058 4.228 4.170 -0.000 0.000 0.247 41 I C 2.234 178.350 176.117 -0.001 0.000 1.094 41 I CA 1.322 62.621 61.300 -0.002 0.000 1.427 41 I CB -1.223 36.775 38.000 -0.003 0.000 1.149 41 I HN 0.352 nan 8.210 nan 0.000 0.438 42 G N -0.366 108.433 108.800 -0.001 0.000 2.920 42 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.208 42 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.208 42 G C 0.808 175.710 174.900 0.002 0.000 1.159 42 G CA 0.109 45.209 45.100 -0.000 0.000 0.784 42 G HN 0.369 nan 8.290 nan 0.000 0.535 43 Q N -1.541 118.260 119.800 0.002 0.000 2.452 43 Q HA -0.167 4.173 4.340 -0.000 0.000 0.248 43 Q C 0.422 176.425 176.000 0.005 0.000 0.874 43 Q CA 0.413 56.218 55.803 0.003 0.000 1.208 43 Q CB -2.176 26.564 28.738 0.003 0.000 1.569 43 Q HN 0.283 nan 8.270 nan 0.000 0.579 44 V N 1.260 121.177 119.914 0.005 0.000 2.572 44 V HA 0.093 4.213 4.120 -0.000 0.000 0.291 44 V C 0.889 176.989 176.094 0.010 0.000 1.039 44 V CA -0.141 62.164 62.300 0.009 0.000 1.055 44 V CB 1.203 33.031 31.823 0.009 0.000 0.969 44 V HN 0.030 nan 8.190 nan 0.000 0.482 45 K N 4.579 124.986 120.400 0.012 0.000 2.379 45 K HA 0.069 4.389 4.320 -0.000 0.000 0.284 45 K C 0.982 177.592 176.600 0.017 0.000 1.044 45 K CA -0.128 56.167 56.287 0.013 0.000 0.974 45 K CB 0.709 33.216 32.500 0.012 0.000 0.962 45 K HN 0.850 nan 8.250 nan 0.000 0.474 46 D N 1.889 122.298 120.400 0.015 0.000 2.338 46 D HA -0.113 4.527 4.640 -0.000 0.000 0.239 46 D C 0.004 176.319 176.300 0.024 0.000 1.095 46 D CA 0.220 54.230 54.000 0.017 0.000 0.888 46 D CB 0.001 40.809 40.800 0.014 0.000 0.899 46 D HN 0.567 nan 8.370 nan 0.000 0.525 47 D N -1.171 119.245 120.400 0.026 0.000 2.398 47 D HA 0.003 4.643 4.640 -0.000 0.000 0.210 47 D C 1.037 177.362 176.300 0.043 0.000 1.094 47 D CA -0.347 53.673 54.000 0.032 0.000 0.839 47 D CB -0.012 40.802 40.800 0.025 0.000 0.963 47 D HN -0.122 nan 8.370 nan 0.000 0.506 48 N N 0.322 119.049 118.700 0.045 0.000 2.299 48 N HA 0.164 4.904 4.740 -0.000 0.000 0.187 48 N C -0.052 175.514 175.510 0.094 0.000 1.099 48 N CA 0.062 53.151 53.050 0.065 0.000 0.867 48 N CB 1.125 39.641 38.487 0.048 0.000 0.974 48 N HN 0.328 nan 8.380 nan 0.000 0.477 49 I N 1.521 122.127 120.570 0.060 0.000 2.325 49 I HA 0.080 4.250 4.170 -0.000 0.000 0.291 49 I C 0.408 176.548 176.117 0.039 0.000 1.019 49 I CA -0.207 61.115 61.300 0.037 0.000 1.302 49 I CB 1.195 39.200 38.000 0.008 0.000 1.401 49 I HN -0.100 nan 8.210 nan 0.000 0.485 50 T N 4.233 118.795 114.554 0.013 0.000 2.841 50 T HA 0.661 5.011 4.350 -0.000 0.000 0.283 50 T C -0.799 173.839 174.700 -0.104 0.000 1.000 50 T CA -0.647 61.452 62.100 -0.002 0.000 0.977 50 T CB 1.798 70.721 68.868 0.092 0.000 0.979 50 T HN 0.189 nan 8.240 nan 0.000 0.446 51 V N 4.077 123.947 119.914 -0.074 0.000 2.409 51 V HA 0.557 4.677 4.120 -0.000 0.000 0.291 51 V C -0.497 175.517 176.094 -0.135 0.000 1.020 51 V CA -0.702 61.507 62.300 -0.153 0.000 0.848 51 V CB 1.787 33.529 31.823 -0.136 0.000 0.990 51 V HN 0.910 nan 8.190 nan 0.000 0.430 52 V N 4.361 124.146 119.914 -0.215 0.000 2.350 52 V HA 0.376 4.496 4.120 -0.000 0.000 0.285 52 V C -0.850 175.155 176.094 -0.148 0.000 1.014 52 V CA -0.800 61.436 62.300 -0.107 0.000 0.831 52 V CB 1.311 33.085 31.823 -0.081 0.000 1.000 52 V HN 0.896 nan 8.190 nan 0.000 0.433 53 W N 5.181 126.474 121.300 -0.011 0.000 2.437 53 W HA 0.532 5.192 4.660 -0.000 0.000 0.312 53 W C 0.305 176.829 176.519 0.009 0.000 1.242 53 W CA -0.452 56.894 57.345 0.001 0.000 1.340 53 W CB 1.020 30.485 29.460 0.008 0.000 1.327 53 W HN 0.533 nan 8.180 nan 0.000 0.476 54 V N 3.103 123.130 119.914 0.189 0.000 2.834 54 V HA 0.522 4.642 4.120 -0.000 0.000 0.313 54 V C -1.492 174.719 176.094 0.195 0.000 1.060 54 V CA -2.270 60.121 62.300 0.151 0.000 0.989 54 V CB 1.577 33.450 31.823 0.083 0.000 1.041 54 V HN 0.293 nan 8.190 nan 0.000 0.459 55 P HA 0.081 nan 4.420 nan 0.000 0.210 55 P C 0.738 178.174 177.300 0.227 0.000 1.192 55 P CA 1.528 64.729 63.100 0.169 0.000 0.913 55 P CB -0.009 31.763 31.700 0.119 0.000 0.774 56 G N -1.724 107.213 108.800 0.228 0.000 2.491 56 G HA2 0.436 4.396 3.960 -0.000 0.000 0.327 56 G HA3 0.436 4.396 3.960 -0.000 0.000 0.327 56 G C 1.002 176.030 174.900 0.214 0.000 1.189 56 G CA 0.133 45.409 45.100 0.294 0.000 0.956 56 G HN 0.205 nan 8.290 nan 0.000 0.491 57 A N -0.344 122.588 122.820 0.186 0.000 2.015 57 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 57 A C 1.896 179.548 177.584 0.113 0.000 1.163 57 A CA 1.411 53.505 52.037 0.094 0.000 0.646 57 A CB -0.617 18.403 19.000 0.033 0.000 0.806 57 A HN 0.763 nan 8.150 nan 0.000 0.448 58 Y N 1.514 121.841 120.300 0.045 0.000 2.333 58 Y HA -0.179 4.371 4.550 -0.000 0.000 0.290 58 Y C 1.979 177.900 175.900 0.035 0.000 1.144 58 Y CA 1.881 60.001 58.100 0.033 0.000 1.228 58 Y CB 0.113 38.604 38.460 0.053 0.000 0.985 58 Y HN 0.440 nan 8.280 nan 0.000 0.542 59 E N -0.028 120.195 120.200 0.039 0.000 2.299 59 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 59 E C 2.337 178.899 176.600 -0.063 0.000 0.998 59 E CA 0.520 56.902 56.400 -0.030 0.000 0.851 59 E CB -0.581 29.155 29.700 0.061 0.000 0.795 59 E HN 0.518 nan 8.360 nan 0.000 0.492 60 L N 1.033 122.227 121.223 -0.049 0.000 2.034 60 L HA -0.219 4.121 4.340 -0.000 0.000 0.217 60 L C -0.442 176.386 176.870 -0.071 0.000 1.077 60 L CA 1.956 56.760 54.840 -0.060 0.000 0.769 60 L CB -1.943 40.078 42.059 -0.063 0.000 0.890 60 L HN 0.147 nan 8.230 nan 0.000 0.435 61 P HA -0.223 nan 4.420 nan 0.000 0.210 61 P C 2.002 179.259 177.300 -0.072 0.000 1.189 61 P CA 1.275 64.326 63.100 -0.082 0.000 0.920 61 P CB -0.032 31.596 31.700 -0.120 0.000 0.782 62 L N -0.992 120.179 121.223 -0.088 0.000 2.030 62 L HA -0.338 4.002 4.340 -0.000 0.000 0.222 62 L C 2.247 179.097 176.870 -0.034 0.000 1.082 62 L CA 2.482 57.289 54.840 -0.055 0.000 0.785 62 L CB -1.147 40.881 42.059 -0.052 0.000 0.895 62 L HN -0.018 nan 8.230 nan 0.000 0.439 63 A N -0.614 122.185 122.820 -0.035 0.000 1.865 63 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 63 A C 2.318 179.878 177.584 -0.040 0.000 1.191 63 A CA 2.773 54.792 52.037 -0.029 0.000 0.623 63 A CB -1.134 17.847 19.000 -0.032 0.000 0.826 63 A HN 0.633 nan 8.150 nan 0.000 0.444 64 T N -1.931 112.592 114.554 -0.053 0.000 2.867 64 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 64 T C 1.742 176.426 174.700 -0.026 0.000 1.057 64 T CA 1.650 63.716 62.100 -0.056 0.000 1.136 64 T CB -0.348 68.484 68.868 -0.060 0.000 0.874 64 T HN 0.632 nan 8.240 nan 0.000 0.466 65 E N 1.337 121.524 120.200 -0.021 0.000 2.038 65 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 65 E C 2.526 179.132 176.600 0.010 0.000 1.000 65 E CA 1.269 57.665 56.400 -0.007 0.000 0.803 65 E CB -0.644 29.048 29.700 -0.014 0.000 0.750 65 E HN 0.644 nan 8.360 nan 0.000 0.448 66 A N 1.321 124.147 122.820 0.011 0.000 1.903 66 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 66 A C 2.288 179.908 177.584 0.061 0.000 1.191 66 A CA 1.780 53.834 52.037 0.029 0.000 0.638 66 A CB -0.895 18.121 19.000 0.027 0.000 0.823 66 A HN 0.373 nan 8.150 nan 0.000 0.451 67 L N -1.258 120.001 121.223 0.060 0.000 2.083 67 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 67 L C 3.089 180.076 176.870 0.195 0.000 1.083 67 L CA 1.151 56.074 54.840 0.138 0.000 0.752 67 L CB -0.662 41.372 42.059 -0.041 0.000 0.899 67 L HN 0.481 nan 8.230 nan 0.000 0.433 68 A N -0.189 122.689 122.820 0.096 0.000 1.872 68 A HA -0.127 4.193 4.320 -0.000 0.000 0.214 68 A C 2.300 179.924 177.584 0.067 0.000 1.187 68 A CA 1.007 53.096 52.037 0.087 0.000 0.614 68 A CB -0.228 18.798 19.000 0.043 0.000 0.826 68 A HN 0.174 nan 8.150 nan 0.000 0.442 69 K N 0.453 120.881 120.400 0.047 0.000 2.113 69 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 69 K C 2.269 178.888 176.600 0.032 0.000 1.047 69 K CA 1.445 57.751 56.287 0.032 0.000 0.928 69 K CB -0.739 31.775 32.500 0.023 0.000 0.716 69 K HN 0.532 nan 8.250 nan 0.000 0.446 70 S N 0.054 115.784 115.700 0.051 0.000 2.402 70 S HA -0.163 4.307 4.470 -0.000 0.000 0.233 70 S C 1.654 176.249 174.600 -0.008 0.000 1.030 70 S CA 2.064 60.284 58.200 0.033 0.000 1.003 70 S CB -0.447 62.800 63.200 0.079 0.000 0.813 70 S HN 0.553 nan 8.310 nan 0.000 0.477 71 G N 0.027 108.832 108.800 0.009 0.000 2.196 71 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.268 71 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.268 71 G C 1.016 175.861 174.900 -0.091 0.000 0.975 71 G CA 1.273 46.361 45.100 -0.020 0.000 0.648 71 G HN 1.157 nan 8.290 nan 0.000 0.538 72 K N -1.142 119.132 120.400 -0.209 0.000 2.283 72 K HA 0.373 4.693 4.320 -0.000 0.000 0.202 72 K C 0.817 177.052 176.600 -0.607 0.000 1.048 72 K CA 1.515 57.514 56.287 -0.481 0.000 0.948 72 K CB -0.279 31.782 32.500 -0.733 0.000 0.742 72 K HN 0.727 nan 8.250 nan 0.000 0.458 73 Y N -0.562 119.734 120.300 -0.008 0.000 2.509 73 Y HA 0.336 4.886 4.550 -0.000 0.000 0.341 73 Y C 0.698 176.593 175.900 -0.009 0.000 1.038 73 Y CA -1.495 56.599 58.100 -0.010 0.000 1.089 73 Y CB 2.149 40.602 38.460 -0.013 0.000 1.241 73 Y HN 0.014 nan 8.280 nan 0.000 0.468 74 D N 0.992 121.482 120.400 0.150 0.000 2.333 74 D HA 0.301 4.941 4.640 -0.000 0.000 0.208 74 D C 0.039 176.379 176.300 0.067 0.000 0.984 74 D CA 0.779 54.826 54.000 0.078 0.000 0.873 74 D CB 0.575 41.406 40.800 0.052 0.000 0.935 74 D HN 0.532 nan 8.370 nan 0.000 0.521 75 A N -0.049 122.818 122.820 0.078 0.000 2.590 75 A HA 0.467 4.787 4.320 -0.000 0.000 0.294 75 A C -1.542 176.040 177.584 -0.004 0.000 1.046 75 A CA -0.604 51.453 52.037 0.032 0.000 0.684 75 A CB 1.270 20.280 19.000 0.016 0.000 1.279 75 A HN -0.113 nan 8.150 nan 0.000 0.415 76 V N 1.293 121.187 119.914 -0.033 0.000 2.487 76 V HA 0.534 4.654 4.120 -0.000 0.000 0.298 76 V C -0.264 175.784 176.094 -0.077 0.000 1.028 76 V CA -0.660 61.586 62.300 -0.090 0.000 0.860 76 V CB 1.618 33.381 31.823 -0.101 0.000 0.991 76 V HN 0.761 nan 8.190 nan 0.000 0.427 77 V N 4.032 123.884 119.914 -0.104 0.000 2.407 77 V HA 0.665 4.785 4.120 -0.000 0.000 0.278 77 V C 0.572 176.587 176.094 -0.131 0.000 1.037 77 V CA -0.354 61.886 62.300 -0.099 0.000 0.900 77 V CB 1.482 33.246 31.823 -0.099 0.000 0.983 77 V HN 0.986 nan 8.190 nan 0.000 0.459 78 A N 6.534 129.280 122.820 -0.123 0.000 2.253 78 A HA 0.777 5.097 4.320 -0.000 0.000 0.316 78 A C -0.935 176.524 177.584 -0.208 0.000 1.327 78 A CA -0.382 51.561 52.037 -0.156 0.000 0.917 78 A CB 0.255 19.181 19.000 -0.123 0.000 1.162 78 A HN 0.606 nan 8.150 nan 0.000 0.535 79 L N 2.347 123.445 121.223 -0.210 0.000 2.322 79 L HA 0.864 5.204 4.340 -0.000 0.000 0.281 79 L C 0.579 177.338 176.870 -0.185 0.000 1.014 79 L CA 0.150 54.865 54.840 -0.209 0.000 0.815 79 L CB 1.509 43.445 42.059 -0.206 0.000 1.247 79 L HN 0.937 nan 8.230 nan 0.000 0.421 80 G N 1.025 109.718 108.800 -0.177 0.000 2.547 80 G HA2 0.535 4.495 3.960 -0.000 0.000 0.291 80 G HA3 0.535 4.495 3.960 -0.000 0.000 0.291 80 G C -1.580 173.252 174.900 -0.113 0.000 1.471 80 G CA -0.435 44.593 45.100 -0.120 0.000 0.798 80 G HN 0.359 nan 8.290 nan 0.000 0.504 81 T N -0.090 114.423 114.554 -0.069 0.000 2.861 81 T HA 0.614 4.964 4.350 -0.000 0.000 0.287 81 T C -0.834 173.823 174.700 -0.072 0.000 1.003 81 T CA -0.346 61.720 62.100 -0.057 0.000 0.977 81 T CB 1.784 70.639 68.868 -0.022 0.000 0.996 81 T HN 0.649 nan 8.240 nan 0.000 0.448 82 V N 5.074 124.975 119.914 -0.022 0.000 2.398 82 V HA 0.460 4.580 4.120 -0.000 0.000 0.282 82 V C -0.357 175.850 176.094 0.188 0.000 1.014 82 V CA -0.730 61.581 62.300 0.018 0.000 0.838 82 V CB 1.031 32.830 31.823 -0.039 0.000 1.018 82 V HN 0.784 nan 8.190 nan 0.000 0.432 83 I N 3.887 124.526 120.570 0.114 0.000 2.385 83 I HA 0.479 4.649 4.170 -0.000 0.000 0.294 83 I C 0.708 176.891 176.117 0.111 0.000 0.988 83 I CA -0.580 60.778 61.300 0.096 0.000 1.265 83 I CB 1.330 39.329 38.000 -0.001 0.000 1.388 83 I HN 0.560 nan 8.210 nan 0.000 0.480 84 R N 4.037 124.432 120.500 -0.174 0.000 2.489 84 R HA 0.341 4.681 4.340 -0.000 0.000 0.287 84 R C 0.163 176.376 176.300 -0.144 0.000 1.053 84 R CA 0.154 55.996 56.100 -0.430 0.000 1.036 84 R CB 0.642 30.379 30.300 -0.938 0.000 0.966 84 R HN 0.881 nan 8.270 nan 0.000 0.432 85 G N 1.356 110.139 108.800 -0.028 0.000 2.990 85 G HA2 0.322 4.282 3.960 -0.000 0.000 0.208 85 G HA3 0.322 4.282 3.960 -0.000 0.000 0.208 85 G C 0.566 175.464 174.900 -0.004 0.000 1.334 85 G CA -0.305 44.800 45.100 0.008 0.000 1.024 85 G HN 0.677 nan 8.290 nan 0.000 0.574 86 G N -1.121 107.688 108.800 0.016 0.000 2.484 86 G HA2 0.250 4.210 3.960 -0.000 0.000 0.218 86 G HA3 0.250 4.210 3.960 -0.000 0.000 0.218 86 G C 0.977 175.896 174.900 0.030 0.000 1.130 86 G CA 1.740 46.847 45.100 0.011 0.000 0.784 86 G HN 0.966 nan 8.290 nan 0.000 0.543 87 T N -3.794 110.799 114.554 0.065 0.000 2.938 87 T HA 0.631 4.981 4.350 -0.000 0.000 0.285 87 T C 1.023 175.800 174.700 0.128 0.000 1.028 87 T CA 0.062 62.219 62.100 0.096 0.000 1.005 87 T CB 1.939 70.877 68.868 0.117 0.000 1.157 87 T HN 0.201 nan 8.240 nan 0.000 0.550 88 A N -0.537 122.365 122.820 0.136 0.000 2.291 88 A HA 0.097 4.417 4.320 -0.000 0.000 0.220 88 A C 1.793 179.451 177.584 0.123 0.000 1.262 88 A CA 0.220 52.315 52.037 0.096 0.000 0.867 88 A CB -1.457 17.566 19.000 0.037 0.000 0.888 88 A HN 1.044 nan 8.150 nan 0.000 0.487 89 H N -0.703 118.456 119.070 0.148 0.000 2.352 89 H HA -0.233 4.323 4.556 -0.000 0.000 0.299 89 H C 1.750 177.149 175.328 0.118 0.000 1.097 89 H CA 2.195 58.347 56.048 0.173 0.000 1.311 89 H CB -0.249 29.594 29.762 0.135 0.000 1.377 89 H HN 0.617 nan 8.280 nan 0.000 0.504 90 F N 1.942 121.896 119.950 0.007 0.000 2.115 90 F HA -0.274 4.253 4.527 -0.000 0.000 0.300 90 F C 2.434 178.142 175.800 -0.154 0.000 1.092 90 F CA 2.207 60.167 58.000 -0.066 0.000 1.245 90 F CB -0.323 38.658 39.000 -0.031 0.000 0.995 90 F HN 0.164 nan 8.300 nan 0.000 0.481 91 E N -0.547 119.511 120.200 -0.237 0.000 2.085 91 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 91 E C 1.939 178.230 176.600 -0.515 0.000 0.994 91 E CA 2.091 58.207 56.400 -0.472 0.000 0.801 91 E CB -0.484 28.858 29.700 -0.597 0.000 0.743 91 E HN 0.635 nan 8.360 nan 0.000 0.453 92 Y N -1.181 119.007 120.300 -0.186 0.000 2.365 92 Y HA -0.007 4.543 4.550 -0.000 0.000 0.293 92 Y C 2.091 177.892 175.900 -0.164 0.000 1.119 92 Y CA 0.374 58.382 58.100 -0.154 0.000 1.203 92 Y CB -0.456 37.917 38.460 -0.145 0.000 1.026 92 Y HN -0.074 nan 8.280 nan 0.000 0.549 93 V N 0.078 119.883 119.914 -0.182 0.000 2.229 93 V HA -0.297 3.823 4.120 -0.000 0.000 0.243 93 V C 2.576 178.634 176.094 -0.060 0.000 1.042 93 V CA 1.953 64.192 62.300 -0.101 0.000 1.000 93 V CB -1.432 30.258 31.823 -0.222 0.000 0.637 93 V HN 0.387 nan 8.190 nan 0.000 0.446 94 A N 0.371 123.031 122.820 -0.267 0.000 1.978 94 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 94 A C 2.296 179.819 177.584 -0.103 0.000 1.170 94 A CA 2.119 54.017 52.037 -0.231 0.000 0.636 94 A CB -1.170 17.509 19.000 -0.535 0.000 0.810 94 A HN 0.578 nan 8.150 nan 0.000 0.448 95 G N -0.628 108.102 108.800 -0.117 0.000 2.454 95 G HA2 0.108 4.068 3.960 -0.000 0.000 0.214 95 G HA3 0.108 4.068 3.960 -0.000 0.000 0.214 95 G C 1.531 176.447 174.900 0.026 0.000 1.217 95 G CA 0.944 46.019 45.100 -0.042 0.000 0.799 95 G HN 0.742 nan 8.290 nan 0.000 0.538 96 G N 0.588 109.447 108.800 0.099 0.000 2.527 96 G HA2 0.143 4.103 3.960 -0.000 0.000 0.219 96 G HA3 0.143 4.103 3.960 -0.000 0.000 0.219 96 G C 1.652 176.566 174.900 0.024 0.000 1.117 96 G CA 1.524 46.691 45.100 0.113 0.000 0.759 96 G HN 0.686 nan 8.290 nan 0.000 0.556 97 A N 0.253 123.104 122.820 0.052 0.000 1.901 97 A HA 0.236 4.556 4.320 -0.000 0.000 0.210 97 A C 2.536 180.202 177.584 0.137 0.000 1.208 97 A CA 1.583 53.652 52.037 0.055 0.000 0.644 97 A CB -0.687 18.357 19.000 0.074 0.000 0.863 97 A HN 0.374 nan 8.150 nan 0.000 0.454 98 S N 0.602 116.396 115.700 0.157 0.000 2.359 98 S HA -0.237 4.233 4.470 -0.000 0.000 0.224 98 S C 1.759 176.324 174.600 -0.057 0.000 1.035 98 S CA 2.114 60.331 58.200 0.027 0.000 1.018 98 S CB -0.652 62.419 63.200 -0.214 0.000 0.876 98 S HN 0.703 nan 8.310 nan 0.000 0.448 99 N N 0.336 119.010 118.700 -0.042 0.000 2.171 99 N HA 0.082 4.822 4.740 -0.000 0.000 0.184 99 N C 2.058 177.551 175.510 -0.028 0.000 1.021 99 N CA 0.741 53.764 53.050 -0.044 0.000 0.854 99 N CB -0.602 37.867 38.487 -0.030 0.000 0.994 99 N HN 0.493 nan 8.380 nan 0.000 0.426 100 G N 1.810 110.595 108.800 -0.024 0.000 2.514 100 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 100 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 100 G C 1.436 176.323 174.900 -0.022 0.000 1.198 100 G CA 0.692 45.768 45.100 -0.041 0.000 0.780 100 G HN 0.124 nan 8.290 nan 0.000 0.565 101 L N 0.722 121.951 121.223 0.009 0.000 2.012 101 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 101 L C 3.477 180.358 176.870 0.018 0.000 1.073 101 L CA 1.227 56.087 54.840 0.033 0.000 0.748 101 L CB -0.508 41.623 42.059 0.121 0.000 0.891 101 L HN 0.333 nan 8.230 nan 0.000 0.431 102 A N -1.061 121.758 122.820 -0.001 0.000 1.908 102 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 102 A C 2.534 180.105 177.584 -0.021 0.000 1.181 102 A CA 2.179 54.200 52.037 -0.027 0.000 0.627 102 A CB -0.717 18.241 19.000 -0.070 0.000 0.818 102 A HN 0.395 nan 8.150 nan 0.000 0.445 103 S N -0.726 114.961 115.700 -0.021 0.000 2.348 103 S HA -0.136 4.333 4.470 -0.000 0.000 0.221 103 S C 1.945 176.537 174.600 -0.013 0.000 1.033 103 S CA 1.588 59.777 58.200 -0.018 0.000 1.010 103 S CB -0.603 62.585 63.200 -0.020 0.000 0.891 103 S HN 0.319 nan 8.310 nan 0.000 0.442 104 V N 2.493 122.400 119.914 -0.012 0.000 2.250 104 V HA -0.299 3.821 4.120 -0.000 0.000 0.250 104 V C 2.845 178.937 176.094 -0.002 0.000 1.060 104 V CA 2.193 64.489 62.300 -0.008 0.000 1.030 104 V CB -1.485 30.332 31.823 -0.010 0.000 0.643 104 V HN 0.645 nan 8.190 nan 0.000 0.445 105 A N -0.848 121.972 122.820 -0.001 0.000 1.892 105 A HA -0.363 3.957 4.320 -0.000 0.000 0.218 105 A C 2.270 179.854 177.584 -0.001 0.000 1.188 105 A CA 2.452 54.491 52.037 0.002 0.000 0.631 105 A CB -0.668 18.335 19.000 0.004 0.000 0.822 105 A HN 0.675 nan 8.150 nan 0.000 0.447 106 Q N -0.782 119.015 119.800 -0.006 0.000 2.170 106 Q HA -0.227 4.113 4.340 -0.000 0.000 0.203 106 Q C 1.053 177.051 176.000 -0.004 0.000 0.976 106 Q CA 1.895 57.694 55.803 -0.007 0.000 0.858 106 Q CB -0.123 28.608 28.738 -0.012 0.000 0.907 106 Q HN 0.640 nan 8.270 nan 0.000 0.433 107 D N -0.236 120.161 120.400 -0.004 0.000 2.149 107 D HA -0.092 4.548 4.640 -0.000 0.000 0.206 107 D C 2.027 178.328 176.300 0.001 0.000 0.967 107 D CA 1.528 55.526 54.000 -0.002 0.000 0.848 107 D CB -0.295 40.503 40.800 -0.003 0.000 0.998 107 D HN 0.340 nan 8.370 nan 0.000 0.474 108 S N -0.482 115.220 115.700 0.004 0.000 2.489 108 S HA 0.143 4.613 4.470 -0.000 0.000 0.228 108 S C 1.921 176.527 174.600 0.009 0.000 0.995 108 S CA 1.077 59.282 58.200 0.008 0.000 0.934 108 S CB -0.086 63.122 63.200 0.014 0.000 0.771 108 S HN 0.336 nan 8.310 nan 0.000 0.522 109 G N 0.407 109.210 108.800 0.006 0.000 2.189 109 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.267 109 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.267 109 G C 0.146 175.051 174.900 0.010 0.000 0.975 109 G CA 0.367 45.471 45.100 0.006 0.000 0.644 109 G HN 0.794 nan 8.290 nan 0.000 0.537 110 V N 2.137 122.059 119.914 0.014 0.000 2.583 110 V HA 0.404 4.524 4.120 -0.000 0.000 0.287 110 V C -1.478 174.625 176.094 0.015 0.000 1.051 110 V CA -1.354 60.959 62.300 0.020 0.000 1.010 110 V CB 1.323 33.165 31.823 0.032 0.000 0.988 110 V HN 0.110 nan 8.190 nan 0.000 0.478 111 P HA 0.201 nan 4.420 nan 0.000 0.271 111 P C -0.858 176.448 177.300 0.010 0.000 1.220 111 P CA 0.051 63.158 63.100 0.011 0.000 0.768 111 P CB 0.589 32.295 31.700 0.011 0.000 0.848 112 V N 3.067 122.989 119.914 0.013 0.000 2.444 112 V HA 0.598 4.718 4.120 -0.000 0.000 0.294 112 V C 0.219 176.334 176.094 0.036 0.000 1.022 112 V CA -0.933 61.376 62.300 0.015 0.000 0.850 112 V CB 1.540 33.375 31.823 0.020 0.000 0.992 112 V HN 0.597 nan 8.190 nan 0.000 0.426 113 A N 4.442 127.276 122.820 0.023 0.000 2.289 113 A HA 0.657 4.977 4.320 -0.000 0.000 0.298 113 A C -0.659 176.967 177.584 0.070 0.000 1.208 113 A CA -0.268 51.793 52.037 0.041 0.000 0.845 113 A CB 0.089 19.090 19.000 0.002 0.000 1.125 113 A HN 0.794 nan 8.150 nan 0.000 0.517 114 F N 3.753 123.681 119.950 -0.037 0.000 2.567 114 F HA 0.473 5.000 4.527 -0.000 0.000 0.352 114 F C 1.056 176.835 175.800 -0.035 0.000 1.229 114 F CA -0.329 57.648 58.000 -0.038 0.000 1.228 114 F CB 0.322 39.302 39.000 -0.033 0.000 1.568 114 F HN 0.513 nan 8.300 nan 0.000 0.634 115 G N 4.958 113.575 108.800 -0.306 0.000 4.198 115 G HA2 0.441 4.401 3.960 -0.000 0.000 0.282 115 G HA3 0.441 4.401 3.960 -0.000 0.000 0.282 115 G C -1.108 173.535 174.900 -0.427 0.000 1.262 115 G CA -0.283 44.651 45.100 -0.276 0.000 1.473 115 G HN 0.336 nan 8.290 nan 0.000 0.624 116 V N 1.746 121.185 119.914 -0.792 0.000 2.357 116 V HA 0.368 4.488 4.120 -0.000 0.000 0.284 116 V C 0.367 176.259 176.094 -0.337 0.000 1.018 116 V CA -0.957 60.956 62.300 -0.646 0.000 0.841 116 V CB 1.518 32.792 31.823 -0.915 0.000 0.991 116 V HN 0.290 nan 8.190 nan 0.000 0.437 117 L N 4.731 125.862 121.223 -0.154 0.000 2.416 117 L HA 0.422 4.762 4.340 -0.000 0.000 0.272 117 L C 0.489 177.375 176.870 0.027 0.000 1.161 117 L CA 0.203 55.023 54.840 -0.032 0.000 0.845 117 L CB 1.158 43.209 42.059 -0.014 0.000 1.119 117 L HN 0.834 nan 8.230 nan 0.000 0.464 118 T N -1.464 113.155 114.554 0.108 0.000 3.226 118 T HA 0.349 4.699 4.350 -0.000 0.000 0.378 118 T C -0.047 174.801 174.700 0.246 0.000 1.380 118 T CA -0.832 61.401 62.100 0.222 0.000 1.396 118 T CB 0.640 69.640 68.868 0.221 0.000 1.044 118 T HN 0.667 nan 8.240 nan 0.000 0.586 119 T N -0.810 113.852 114.554 0.180 0.000 2.922 119 T HA 0.577 4.927 4.350 -0.000 0.000 0.281 119 T C 0.549 175.215 174.700 -0.058 0.000 1.005 119 T CA -0.829 61.307 62.100 0.060 0.000 0.982 119 T CB 1.838 70.724 68.868 0.030 0.000 1.158 119 T HN 0.140 nan 8.240 nan 0.000 0.566 120 E N 0.230 120.371 120.200 -0.099 0.000 2.307 120 E HA 0.179 4.529 4.350 -0.000 0.000 0.195 120 E C 0.814 177.342 176.600 -0.119 0.000 0.975 120 E CA 0.348 56.643 56.400 -0.175 0.000 0.878 120 E CB 0.390 30.008 29.700 -0.137 0.000 0.845 120 E HN 0.767 nan 8.360 nan 0.000 0.488 121 S N -0.680 114.980 115.700 -0.066 0.000 2.618 121 S HA 0.381 4.851 4.470 -0.000 0.000 0.277 121 S C 0.743 175.328 174.600 -0.026 0.000 1.138 121 S CA -0.702 57.470 58.200 -0.047 0.000 0.844 121 S CB 1.008 64.185 63.200 -0.039 0.000 1.127 121 S HN -0.147 nan 8.310 nan 0.000 0.474 122 I N 1.150 121.705 120.570 -0.025 0.000 2.286 122 I HA -0.056 4.114 4.170 -0.000 0.000 0.248 122 I C 2.641 178.759 176.117 0.001 0.000 1.115 122 I CA 1.716 63.007 61.300 -0.016 0.000 1.392 122 I CB -0.875 37.100 38.000 -0.041 0.000 1.065 122 I HN 0.950 nan 8.210 nan 0.000 0.418 123 E N 1.227 121.424 120.200 -0.006 0.000 2.049 123 E HA -0.295 4.055 4.350 -0.000 0.000 0.198 123 E C 2.153 178.761 176.600 0.013 0.000 1.007 123 E CA 1.937 58.339 56.400 0.004 0.000 0.809 123 E CB -0.299 29.399 29.700 -0.004 0.000 0.749 123 E HN 0.576 nan 8.360 nan 0.000 0.450 124 Q N -0.414 119.390 119.800 0.006 0.000 2.079 124 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 124 Q C 2.287 178.300 176.000 0.022 0.000 0.974 124 Q CA 1.348 57.157 55.803 0.011 0.000 0.840 124 Q CB -0.264 28.477 28.738 0.004 0.000 0.898 124 Q HN 0.445 nan 8.270 nan 0.000 0.430 125 A N 1.405 124.241 122.820 0.026 0.000 1.883 125 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 125 A C 2.024 179.638 177.584 0.049 0.000 1.186 125 A CA 1.355 53.414 52.037 0.037 0.000 0.624 125 A CB -0.692 18.333 19.000 0.041 0.000 0.822 125 A HN 0.307 nan 8.150 nan 0.000 0.444 126 I N -0.045 120.562 120.570 0.062 0.000 2.264 126 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 126 I C 2.188 178.334 176.117 0.048 0.000 1.111 126 I CA 1.666 63.012 61.300 0.076 0.000 1.382 126 I CB -1.643 36.410 38.000 0.089 0.000 1.060 126 I HN 0.481 nan 8.210 nan 0.000 0.418 127 E N 0.794 121.015 120.200 0.035 0.000 2.153 127 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 127 E C 1.989 178.601 176.600 0.021 0.000 0.988 127 E CA 0.878 57.294 56.400 0.025 0.000 0.811 127 E CB -0.001 29.710 29.700 0.020 0.000 0.746 127 E HN 0.488 nan 8.360 nan 0.000 0.466 128 R N -0.517 119.996 120.500 0.022 0.000 2.362 128 R HA 0.223 4.563 4.340 -0.000 0.000 0.227 128 R C 0.816 177.122 176.300 0.010 0.000 0.905 128 R CA 0.226 56.335 56.100 0.015 0.000 1.067 128 R CB 0.838 31.147 30.300 0.016 0.000 1.078 128 R HN -0.071 nan 8.270 nan 0.000 0.516 129 A N 0.636 123.465 122.820 0.016 0.000 2.684 129 A HA 0.448 4.768 4.320 -0.000 0.000 0.288 129 A C 0.748 178.333 177.584 0.003 0.000 1.337 129 A CA 0.196 52.239 52.037 0.009 0.000 0.946 129 A CB 0.035 19.049 19.000 0.023 0.000 1.093 129 A HN 0.298 nan 8.150 nan 0.000 0.543 130 G N -0.648 108.154 108.800 0.003 0.000 2.245 130 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.130 130 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.130 130 G C 0.243 175.146 174.900 0.005 0.000 1.040 130 G CA 0.575 45.675 45.100 -0.000 0.000 0.713 130 G HN 1.382 nan 8.290 nan 0.000 0.488 131 T N -3.223 111.337 114.554 0.010 0.000 2.442 131 T HA 0.508 4.858 4.350 -0.000 0.000 0.196 131 T C 1.576 176.283 174.700 0.010 0.000 0.744 131 T CA 0.669 62.777 62.100 0.012 0.000 1.320 131 T CB 0.387 69.266 68.868 0.019 0.000 1.899 131 T HN 0.063 nan 8.240 nan 0.000 0.464 132 K N 1.416 121.823 120.400 0.012 0.000 2.077 132 K HA -0.049 4.271 4.320 -0.000 0.000 0.213 132 K C 1.833 178.438 176.600 0.009 0.000 1.051 132 K CA 1.797 58.090 56.287 0.010 0.000 0.929 132 K CB -0.598 31.909 32.500 0.011 0.000 0.715 132 K HN 0.597 nan 8.250 nan 0.000 0.451 133 A N 1.076 123.903 122.820 0.011 0.000 2.640 133 A HA 0.419 4.739 4.320 -0.000 0.000 0.282 133 A C 0.699 178.288 177.584 0.009 0.000 1.357 133 A CA 0.335 52.379 52.037 0.010 0.000 0.946 133 A CB -0.685 18.323 19.000 0.013 0.000 1.065 133 A HN 0.435 nan 8.150 nan 0.000 0.541 134 G N 0.404 109.208 108.800 0.006 0.000 2.569 134 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.259 134 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.259 134 G C -0.226 174.674 174.900 0.001 0.000 1.263 134 G CA 0.046 45.148 45.100 0.003 0.000 0.928 134 G HN 0.811 nan 8.290 nan 0.000 0.572 135 N N 0.450 119.148 118.700 -0.003 0.000 2.617 135 N HA 0.272 5.012 4.740 -0.000 0.000 0.263 135 N C 1.133 176.635 175.510 -0.015 0.000 1.074 135 N CA -0.480 52.565 53.050 -0.009 0.000 0.841 135 N CB 1.168 39.647 38.487 -0.013 0.000 1.221 135 N HN 0.560 nan 8.380 nan 0.000 0.529 136 K N 1.105 121.496 120.400 -0.016 0.000 2.286 136 K HA -0.103 4.217 4.320 -0.000 0.000 0.203 136 K C 1.495 178.071 176.600 -0.040 0.000 1.045 136 K CA 1.203 57.476 56.287 -0.023 0.000 0.935 136 K CB 0.064 32.548 32.500 -0.027 0.000 0.737 136 K HN 0.612 nan 8.250 nan 0.000 0.460 137 G N 1.192 109.964 108.800 -0.047 0.000 2.511 137 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.216 137 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.216 137 G C 1.607 176.479 174.900 -0.048 0.000 1.218 137 G CA 1.137 46.201 45.100 -0.060 0.000 0.788 137 G HN 0.370 nan 8.290 nan 0.000 0.560 138 A N 0.431 123.231 122.820 -0.035 0.000 1.978 138 A HA -0.059 4.261 4.320 -0.000 0.000 0.220 138 A C 2.182 179.754 177.584 -0.021 0.000 1.170 138 A CA 2.129 54.150 52.037 -0.026 0.000 0.636 138 A CB -0.440 18.548 19.000 -0.019 0.000 0.810 138 A HN 0.559 nan 8.150 nan 0.000 0.448 139 E N -0.154 120.035 120.200 -0.017 0.000 2.107 139 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 139 E C 2.094 178.689 176.600 -0.008 0.000 0.982 139 E CA 0.881 57.276 56.400 -0.008 0.000 0.809 139 E CB -0.239 29.459 29.700 -0.002 0.000 0.756 139 E HN 0.526 nan 8.360 nan 0.000 0.459 140 A N 1.297 124.105 122.820 -0.019 0.000 1.930 140 A HA -0.049 4.270 4.320 -0.000 0.000 0.217 140 A C 2.395 179.965 177.584 -0.023 0.000 1.175 140 A CA 1.625 53.650 52.037 -0.020 0.000 0.627 140 A CB -0.699 18.272 19.000 -0.048 0.000 0.815 140 A HN 0.410 nan 8.150 nan 0.000 0.443 141 A N -0.572 122.228 122.820 -0.033 0.000 1.877 141 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 141 A C 2.034 179.607 177.584 -0.018 0.000 1.186 141 A CA 1.764 53.783 52.037 -0.032 0.000 0.620 141 A CB -0.551 18.427 19.000 -0.036 0.000 0.822 141 A HN 0.393 nan 8.150 nan 0.000 0.443 142 L N 0.391 121.607 121.223 -0.013 0.000 2.027 142 L HA -0.128 4.212 4.340 -0.000 0.000 0.206 142 L C 3.000 179.869 176.870 -0.002 0.000 1.074 142 L CA 2.587 57.423 54.840 -0.006 0.000 0.745 142 L CB -1.316 40.740 42.059 -0.004 0.000 0.898 142 L HN 0.657 nan 8.230 nan 0.000 0.433 143 T N -3.547 111.007 114.554 0.000 0.000 2.881 143 T HA -0.138 4.212 4.350 -0.000 0.000 0.270 143 T C 1.888 176.591 174.700 0.005 0.000 1.068 143 T CA 0.978 63.081 62.100 0.006 0.000 1.131 143 T CB -0.513 68.363 68.868 0.014 0.000 0.871 143 T HN 0.251 nan 8.240 nan 0.000 0.479 144 A N 2.111 124.931 122.820 -0.000 0.000 1.841 144 A HA 0.149 4.469 4.320 -0.000 0.000 0.214 144 A C 2.433 180.018 177.584 0.001 0.000 1.195 144 A CA 1.416 53.452 52.037 -0.001 0.000 0.611 144 A CB -0.970 18.023 19.000 -0.012 0.000 0.835 144 A HN 0.515 nan 8.150 nan 0.000 0.443 145 L N -0.798 120.425 121.223 -0.001 0.000 1.971 145 L HA -0.272 4.068 4.340 -0.000 0.000 0.215 145 L C 2.724 179.596 176.870 0.003 0.000 1.072 145 L CA 2.144 56.985 54.840 0.002 0.000 0.758 145 L CB -0.760 41.299 42.059 0.000 0.000 0.889 145 L HN 0.611 nan 8.230 nan 0.000 0.433 146 E N -0.185 120.016 120.200 0.003 0.000 2.114 146 E HA -0.287 4.063 4.350 -0.000 0.000 0.199 146 E C 2.355 178.958 176.600 0.004 0.000 1.008 146 E CA 1.515 57.917 56.400 0.003 0.000 0.810 146 E CB 0.047 29.749 29.700 0.003 0.000 0.739 146 E HN 0.291 nan 8.360 nan 0.000 0.456 147 M N 0.357 119.960 119.600 0.005 0.000 2.108 147 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 147 M C 2.348 178.652 176.300 0.006 0.000 1.066 147 M CA 1.253 56.556 55.300 0.006 0.000 1.107 147 M CB -0.843 31.761 32.600 0.007 0.000 1.356 147 M HN 0.262 nan 8.290 nan 0.000 0.406 148 I N 0.605 121.179 120.570 0.008 0.000 2.113 148 I HA -0.391 3.779 4.170 -0.000 0.000 0.242 148 I C 1.989 178.110 176.117 0.007 0.000 1.064 148 I CA 1.440 62.746 61.300 0.009 0.000 1.320 148 I CB -0.672 37.334 38.000 0.011 0.000 1.028 148 I HN 0.336 nan 8.210 nan 0.000 0.406 149 N N 0.385 119.089 118.700 0.006 0.000 2.142 149 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 149 N C 1.868 177.380 175.510 0.003 0.000 1.023 149 N CA 1.032 54.085 53.050 0.004 0.000 0.852 149 N CB -0.648 37.842 38.487 0.003 0.000 0.998 149 N HN 0.147 nan 8.380 nan 0.000 0.424 150 V N 1.550 121.466 119.914 0.003 0.000 2.332 150 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 150 V C 2.316 178.411 176.094 0.002 0.000 1.055 150 V CA 1.335 63.637 62.300 0.002 0.000 1.038 150 V CB -0.546 31.278 31.823 0.002 0.000 0.651 150 V HN 0.241 nan 8.190 nan 0.000 0.450 151 L N -0.369 120.856 121.223 0.003 0.000 1.988 151 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 151 L C 2.599 179.471 176.870 0.003 0.000 1.071 151 L CA 2.030 56.872 54.840 0.003 0.000 0.744 151 L CB -0.697 41.364 42.059 0.004 0.000 0.893 151 L HN 0.261 nan 8.230 nan 0.000 0.433 152 K N 0.710 121.112 120.400 0.003 0.000 2.189 152 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 152 K C 1.389 177.990 176.600 0.002 0.000 1.046 152 K CA 1.551 57.840 56.287 0.003 0.000 0.928 152 K CB -0.125 32.377 32.500 0.003 0.000 0.720 152 K HN 0.325 nan 8.250 nan 0.000 0.458 153 A N 1.186 124.007 122.820 0.001 0.000 2.416 153 A HA 0.250 4.570 4.320 -0.000 0.000 0.252 153 A C 0.116 177.700 177.584 0.000 0.000 1.353 153 A CA -0.059 51.978 52.037 0.001 0.000 0.996 153 A CB -0.793 18.207 19.000 0.001 0.000 0.961 153 A HN 0.387 nan 8.150 nan 0.000 0.523 154 I N 0.000 120.570 120.570 0.000 0.000 2.984 154 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 154 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 154 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494