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 2glm_1_B DATA FIRST_RESID 9 DATA SEQUENCE QSQFFIEHIL QILPHRYPML LVDRITELQA NQKIVAYKNI TFNEDVFNGH DATA SEQUENCE FPNKPIFPGV LIVEGMAQSG GFLAFTSLWG FDPEIAKTKI VYFMTIDKVK DATA SEQUENCE FRIPVTPGDR LEYHLEVLKH KGMIWQVGGT AQVDGKVVAE AELKAMIAER DATA SEQUENCE E 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.912 176.000 -0.147 0.000 1.003 9 Q CA 0.000 55.873 55.803 0.116 0.000 1.022 9 Q CB 0.000 28.764 28.738 0.044 0.000 1.108 10 S N 2.514 118.174 115.700 -0.068 0.000 4.069 10 S HA -0.313 4.157 4.470 -0.000 0.000 0.626 10 S C -0.419 174.078 174.600 -0.172 0.000 2.000 10 S CA 1.210 59.329 58.200 -0.136 0.000 4.174 10 S CB -1.628 61.450 63.200 -0.203 0.000 0.210 10 S HN 1.541 nan 8.310 nan 0.000 0.602 11 Q N 1.207 120.806 119.800 -0.335 0.000 2.365 11 Q HA 0.763 5.103 4.340 -0.000 0.000 0.269 11 Q C -1.576 174.057 176.000 -0.612 0.000 1.061 11 Q CA -1.072 54.542 55.803 -0.314 0.000 0.816 11 Q CB 1.362 29.932 28.738 -0.279 0.000 1.325 11 Q HN 0.623 nan 8.270 nan 0.000 0.446 12 F N 1.607 121.346 119.950 -0.352 0.000 2.469 12 F HA 0.543 5.070 4.527 -0.000 0.000 0.332 12 F C -0.570 175.038 175.800 -0.319 0.000 1.103 12 F CA -0.870 56.945 58.000 -0.309 0.000 0.979 12 F CB 1.027 39.969 39.000 -0.097 0.000 1.137 12 F HN 0.495 nan 8.300 nan 0.000 0.463 13 F N 2.046 122.169 119.950 0.289 0.000 2.411 13 F HA 0.339 4.866 4.527 -0.000 0.000 0.324 13 F C 1.563 177.470 175.800 0.178 0.000 1.086 13 F CA -0.738 57.376 58.000 0.190 0.000 1.028 13 F CB 0.377 39.476 39.000 0.165 0.000 1.284 13 F HN 0.393 nan 8.300 nan 0.000 0.501 14 I N 1.193 121.908 120.570 0.242 0.000 2.229 14 I HA -0.338 3.832 4.170 -0.000 0.000 0.250 14 I C 1.884 178.087 176.117 0.144 0.000 1.096 14 I CA 1.830 63.204 61.300 0.124 0.000 1.358 14 I CB -0.482 37.565 38.000 0.079 0.000 1.047 14 I HN 0.678 nan 8.210 nan 0.000 0.422 15 E N -0.493 119.793 120.200 0.143 0.000 2.023 15 E HA -0.278 4.072 4.350 -0.000 0.000 0.196 15 E C 2.137 178.787 176.600 0.083 0.000 1.003 15 E CA 2.240 58.662 56.400 0.036 0.000 0.809 15 E CB -0.598 29.038 29.700 -0.106 0.000 0.755 15 E HN 0.677 nan 8.360 nan 0.000 0.449 16 H N 0.102 119.350 119.070 0.298 0.000 2.352 16 H HA -0.068 4.488 4.556 -0.000 0.000 0.299 16 H C 2.070 177.697 175.328 0.500 0.000 1.097 16 H CA 1.455 57.792 56.048 0.483 0.000 1.311 16 H CB -0.289 29.729 29.762 0.428 0.000 1.377 16 H HN 0.101 nan 8.280 nan 0.000 0.504 17 I N 0.306 121.111 120.570 0.392 0.000 2.208 17 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 17 I C 1.842 178.080 176.117 0.202 0.000 1.097 17 I CA 1.148 62.572 61.300 0.207 0.000 1.363 17 I CB -0.280 37.696 38.000 -0.040 0.000 1.051 17 I HN 0.225 nan 8.210 nan 0.000 0.413 18 L N -0.076 121.244 121.223 0.161 0.000 2.191 18 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 18 L C 2.393 179.323 176.870 0.100 0.000 1.103 18 L CA 1.246 56.152 54.840 0.110 0.000 0.769 18 L CB -0.464 41.643 42.059 0.081 0.000 0.908 18 L HN 0.345 nan 8.230 nan 0.000 0.438 19 Q N -0.903 118.988 119.800 0.152 0.000 2.389 19 Q HA -0.032 4.308 4.340 -0.000 0.000 0.204 19 Q C 1.826 177.806 176.000 -0.033 0.000 0.944 19 Q CA 0.603 56.448 55.803 0.069 0.000 0.908 19 Q CB 0.488 29.297 28.738 0.117 0.000 1.002 19 Q HN 0.435 nan 8.270 nan 0.000 0.493 20 I N -0.184 120.417 120.570 0.051 0.000 2.899 20 I HA 0.043 4.213 4.170 -0.000 0.000 0.257 20 I C 0.944 176.974 176.117 -0.145 0.000 1.115 20 I CA 0.563 61.784 61.300 -0.131 0.000 1.451 20 I CB -0.424 37.576 38.000 -0.000 0.000 1.251 20 I HN 0.093 nan 8.210 nan 0.000 0.456 21 L N 3.346 124.610 121.223 0.068 0.000 2.397 21 L HA 0.135 4.475 4.340 -0.000 0.000 0.271 21 L C -1.167 175.758 176.870 0.090 0.000 1.148 21 L CA -0.950 53.957 54.840 0.111 0.000 0.825 21 L CB 0.522 42.689 42.059 0.180 0.000 1.117 21 L HN 0.018 nan 8.230 nan 0.000 0.456 22 P HA -0.014 nan 4.420 nan 0.000 0.239 22 P C 0.032 177.333 177.300 0.001 0.000 1.188 22 P CA 0.259 63.350 63.100 -0.015 0.000 0.794 22 P CB 0.193 31.832 31.700 -0.103 0.000 0.937 23 H N 0.952 120.020 119.070 -0.004 0.000 3.001 23 H HA 0.228 4.784 4.556 -0.000 0.000 0.334 23 H C 1.031 176.366 175.328 0.013 0.000 1.034 23 H CA 0.841 56.891 56.048 0.003 0.000 1.420 23 H CB 0.258 30.024 29.762 0.007 0.000 1.405 23 H HN -0.058 nan 8.280 nan 0.000 0.593 24 R N 1.229 121.800 120.500 0.118 0.000 2.869 24 R HA 0.186 4.526 4.340 -0.000 0.000 0.263 24 R C -0.869 175.506 176.300 0.124 0.000 1.066 24 R CA -1.310 54.856 56.100 0.110 0.000 0.960 24 R CB 0.949 31.297 30.300 0.080 0.000 1.221 24 R HN 0.647 nan 8.270 nan 0.000 0.474 25 Y N 3.741 124.053 120.300 0.019 0.000 2.811 25 Y HA 0.025 4.575 4.550 -0.000 0.000 0.334 25 Y C -1.161 174.737 175.900 -0.003 0.000 1.247 25 Y CA -0.361 57.743 58.100 0.007 0.000 1.526 25 Y CB 0.534 38.994 38.460 0.001 0.000 1.284 25 Y HN 0.310 nan 8.280 nan 0.000 0.586 26 P HA 0.158 nan 4.420 nan 0.000 0.240 26 P C -0.437 176.634 177.300 -0.381 0.000 1.854 26 P CA 0.130 62.633 63.100 -0.996 0.000 1.081 26 P CB 0.340 31.280 31.700 -1.267 0.000 1.646 27 M N -0.393 119.113 119.600 -0.157 0.000 2.289 27 M HA 0.188 4.668 4.480 -0.000 0.000 0.335 27 M C 0.077 176.406 176.300 0.047 0.000 0.961 27 M CA -0.425 54.849 55.300 -0.043 0.000 1.018 27 M CB 0.469 33.072 32.600 0.004 0.000 1.678 27 M HN 0.024 nan 8.290 nan 0.000 0.589 28 L N 2.364 123.615 121.223 0.046 0.000 2.282 28 L HA 0.334 4.674 4.340 -0.000 0.000 0.287 28 L C -0.080 176.794 176.870 0.007 0.000 1.075 28 L CA 0.402 55.265 54.840 0.038 0.000 0.839 28 L CB -0.058 42.047 42.059 0.076 0.000 1.219 28 L HN 0.204 nan 8.230 nan 0.000 0.434 29 L N 6.019 127.231 121.223 -0.018 0.000 2.978 29 L HA 0.365 4.705 4.340 -0.000 0.000 0.239 29 L C -0.609 176.310 176.870 0.082 0.000 1.293 29 L CA -0.320 54.551 54.840 0.051 0.000 1.085 29 L CB -0.061 42.068 42.059 0.116 0.000 1.432 29 L HN 0.332 nan 8.230 nan 0.000 0.512 30 V N -1.270 118.642 119.914 -0.003 0.000 2.524 30 V HA 0.249 4.369 4.120 -0.000 0.000 0.297 30 V C -0.134 175.875 176.094 -0.142 0.000 1.035 30 V CA -0.488 61.796 62.300 -0.028 0.000 0.867 30 V CB 2.139 33.906 31.823 -0.093 0.000 1.004 30 V HN 0.105 nan 8.190 nan 0.000 0.426 31 D N 2.651 122.898 120.400 -0.254 0.000 2.301 31 D HA 0.157 4.797 4.640 -0.000 0.000 0.206 31 D C 0.832 176.909 176.300 -0.373 0.000 0.979 31 D CA 0.661 54.484 54.000 -0.295 0.000 0.874 31 D CB 0.850 41.445 40.800 -0.341 0.000 0.968 31 D HN 0.469 nan 8.370 nan 0.000 0.510 32 R N 0.174 120.340 120.500 -0.556 0.000 2.604 32 R HA 0.277 4.617 4.340 -0.000 0.000 0.261 32 R C -1.809 174.284 176.300 -0.346 0.000 1.080 32 R CA -0.524 55.296 56.100 -0.467 0.000 0.917 32 R CB 1.553 31.526 30.300 -0.544 0.000 1.252 32 R HN -0.223 nan 8.270 nan 0.000 0.456 33 I N 4.087 124.518 120.570 -0.233 0.000 2.328 33 I HA 0.161 4.331 4.170 -0.000 0.000 0.287 33 I C 1.405 177.497 176.117 -0.042 0.000 1.012 33 I CA -0.240 60.999 61.300 -0.102 0.000 1.195 33 I CB 1.200 39.184 38.000 -0.028 0.000 1.350 33 I HN 0.837 nan 8.210 nan 0.000 0.464 34 T N 1.272 115.825 114.554 -0.002 0.000 3.044 34 T HA 0.219 4.569 4.350 -0.000 0.000 0.250 34 T C 0.500 175.205 174.700 0.009 0.000 1.081 34 T CA 0.088 62.180 62.100 -0.014 0.000 1.040 34 T CB 0.619 69.495 68.868 0.014 0.000 0.962 34 T HN 0.605 nan 8.240 nan 0.000 0.506 35 E N -0.206 120.023 120.200 0.048 0.000 2.388 35 E HA 0.583 4.933 4.350 -0.000 0.000 0.289 35 E C -2.273 174.396 176.600 0.115 0.000 0.944 35 E CA -0.676 55.765 56.400 0.068 0.000 0.792 35 E CB 2.122 31.846 29.700 0.039 0.000 1.239 35 E HN 0.269 nan 8.360 nan 0.000 0.412 36 L N 3.070 124.384 121.223 0.150 0.000 2.472 36 L HA 0.507 4.847 4.340 -0.000 0.000 0.260 36 L C -1.743 175.209 176.870 0.137 0.000 0.963 36 L CA -0.360 54.584 54.840 0.172 0.000 0.829 36 L CB 1.945 44.168 42.059 0.274 0.000 1.348 36 L HN 0.551 nan 8.230 nan 0.000 0.408 37 Q N 4.072 123.940 119.800 0.115 0.000 2.350 37 Q HA 0.402 4.742 4.340 -0.000 0.000 0.255 37 Q C -0.485 175.568 176.000 0.088 0.000 0.951 37 Q CA -0.640 55.218 55.803 0.093 0.000 0.751 37 Q CB 2.236 31.024 28.738 0.082 0.000 1.296 37 Q HN 0.802 nan 8.270 nan 0.000 0.453 38 A N 2.672 125.534 122.820 0.071 0.000 2.598 38 A HA -0.080 4.240 4.320 -0.000 0.000 0.239 38 A C 0.727 178.363 177.584 0.087 0.000 1.032 38 A CA 0.833 52.902 52.037 0.053 0.000 0.760 38 A CB -0.256 18.758 19.000 0.024 0.000 0.946 38 A HN 0.947 nan 8.150 nan 0.000 0.512 39 N N -0.029 118.754 118.700 0.140 0.000 2.857 39 N HA -0.238 4.502 4.740 -0.000 0.000 0.242 39 N C 0.881 176.505 175.510 0.191 0.000 0.983 39 N CA 2.327 55.508 53.050 0.217 0.000 0.934 39 N CB -0.828 37.738 38.487 0.132 0.000 1.115 39 N HN 0.876 nan 8.380 nan 0.000 0.593 40 Q N -0.817 119.074 119.800 0.152 0.000 2.596 40 Q HA 0.237 4.577 4.340 -0.000 0.000 0.190 40 Q C 0.206 176.287 176.000 0.134 0.000 0.905 40 Q CA 0.390 56.270 55.803 0.128 0.000 0.846 40 Q CB 0.570 29.365 28.738 0.095 0.000 1.117 40 Q HN 0.431 nan 8.270 nan 0.000 0.630 41 K N -0.247 120.227 120.400 0.123 0.000 2.522 41 K HA 0.661 4.981 4.320 -0.000 0.000 0.275 41 K C -1.519 175.152 176.600 0.119 0.000 1.006 41 K CA -0.707 55.654 56.287 0.124 0.000 0.890 41 K CB 2.151 34.719 32.500 0.114 0.000 1.475 41 K HN 0.215 nan 8.250 nan 0.000 0.441 42 I N 0.865 121.504 120.570 0.115 0.000 2.802 42 I HA 0.463 4.633 4.170 -0.000 0.000 0.298 42 I C -1.825 174.321 176.117 0.049 0.000 1.176 42 I CA -1.085 60.276 61.300 0.102 0.000 1.025 42 I CB 2.415 40.492 38.000 0.128 0.000 1.243 42 I HN 0.477 nan 8.210 nan 0.000 0.424 43 V N 6.894 126.811 119.914 0.006 0.000 2.524 43 V HA 0.857 4.977 4.120 -0.000 0.000 0.297 43 V C -0.131 175.932 176.094 -0.053 0.000 1.035 43 V CA -0.118 62.108 62.300 -0.124 0.000 0.867 43 V CB 1.018 32.741 31.823 -0.167 0.000 1.004 43 V HN 0.898 nan 8.190 nan 0.000 0.426 44 A N 4.724 127.529 122.820 -0.026 0.000 2.507 44 A HA 1.127 5.447 4.320 -0.000 0.000 0.284 44 A C -1.380 176.235 177.584 0.051 0.000 1.281 44 A CA -0.593 51.464 52.037 0.032 0.000 0.744 44 A CB 2.239 21.253 19.000 0.024 0.000 1.332 44 A HN 1.614 nan 8.150 nan 0.000 0.454 45 Y N -1.938 118.233 120.300 -0.215 0.000 2.702 45 Y HA 0.733 5.283 4.550 0.000 0.000 0.336 45 Y C -1.194 174.520 175.900 -0.309 0.000 1.203 45 Y CA -0.990 56.859 58.100 -0.418 0.000 1.072 45 Y CB 1.043 39.322 38.460 -0.303 0.000 1.327 45 Y HN 0.762 nan 8.280 nan 0.000 0.456 46 K N 2.352 122.564 120.400 -0.313 0.000 2.443 46 K HA 0.462 4.782 4.320 -0.000 0.000 0.252 46 K C -1.680 174.859 176.600 -0.102 0.000 0.933 46 K CA -0.646 55.505 56.287 -0.227 0.000 0.792 46 K CB 1.513 33.925 32.500 -0.147 0.000 1.185 46 K HN 0.986 nan 8.250 nan 0.000 0.425 47 N N 3.974 122.657 118.700 -0.028 0.000 2.514 47 N HA 0.180 4.920 4.740 -0.000 0.000 0.277 47 N C -0.626 174.860 175.510 -0.039 0.000 1.126 47 N CA -0.445 52.622 53.050 0.028 0.000 0.978 47 N CB 0.707 39.246 38.487 0.086 0.000 1.106 47 N HN 0.317 nan 8.380 nan 0.000 0.461 48 I N 1.790 122.335 120.570 -0.041 0.000 2.339 48 I HA 0.245 4.415 4.170 -0.000 0.000 0.290 48 I C 0.525 176.724 176.117 0.137 0.000 0.994 48 I CA -0.117 61.187 61.300 0.007 0.000 1.191 48 I CB 0.765 38.735 38.000 -0.051 0.000 1.343 48 I HN 0.431 nan 8.210 nan 0.000 0.458 49 T N 4.589 119.293 114.554 0.251 0.000 2.906 49 T HA 0.344 4.694 4.350 -0.000 0.000 0.295 49 T C 0.635 175.571 174.700 0.393 0.000 1.061 49 T CA -0.426 61.823 62.100 0.248 0.000 1.000 49 T CB 1.017 69.997 68.868 0.186 0.000 1.103 49 T HN 0.368 nan 8.240 nan 0.000 0.486 50 F N 3.586 123.605 119.950 0.116 0.000 2.250 50 F HA 0.071 4.598 4.527 -0.000 0.000 0.301 50 F C 1.735 177.713 175.800 0.296 0.000 1.077 50 F CA 1.356 59.407 58.000 0.085 0.000 1.348 50 F CB -0.039 38.946 39.000 -0.025 0.000 1.040 50 F HN 0.660 nan 8.300 nan 0.000 0.509 51 N N 1.344 120.197 118.700 0.255 0.000 2.715 51 N HA -0.047 4.693 4.740 -0.000 0.000 0.254 51 N C -0.908 174.669 175.510 0.112 0.000 1.306 51 N CA 0.120 53.262 53.050 0.153 0.000 0.956 51 N CB -0.347 38.242 38.487 0.170 0.000 1.296 51 N HN 0.470 nan 8.380 nan 0.000 0.512 52 E N -0.138 120.118 120.200 0.093 0.000 2.199 52 E HA 0.015 4.365 4.350 -0.000 0.000 0.265 52 E C -0.152 176.384 176.600 -0.107 0.000 0.882 52 E CA -0.606 55.794 56.400 -0.001 0.000 0.759 52 E CB 1.784 31.422 29.700 -0.103 0.000 1.148 52 E HN 0.123 nan 8.360 nan 0.000 0.412 53 D N 2.023 122.384 120.400 -0.065 0.000 2.172 53 D HA -0.202 4.438 4.640 -0.000 0.000 0.196 53 D C 1.652 177.851 176.300 -0.169 0.000 0.999 53 D CA 1.159 55.111 54.000 -0.081 0.000 0.856 53 D CB 0.129 40.909 40.800 -0.032 0.000 0.934 53 D HN 0.294 nan 8.370 nan 0.000 0.453 54 V N -0.432 119.305 119.914 -0.296 0.000 2.380 54 V HA -0.265 3.855 4.120 -0.000 0.000 0.251 54 V C 1.969 177.869 176.094 -0.325 0.000 1.063 54 V CA 1.816 63.880 62.300 -0.393 0.000 1.055 54 V CB -0.643 30.819 31.823 -0.601 0.000 0.657 54 V HN 0.315 nan 8.190 nan 0.000 0.455 55 F N 0.113 119.965 119.950 -0.163 0.000 2.546 55 F HA -0.072 4.455 4.527 -0.000 0.000 0.298 55 F C 2.271 177.982 175.800 -0.149 0.000 1.120 55 F CA 0.825 58.724 58.000 -0.167 0.000 1.456 55 F CB -0.341 38.479 39.000 -0.301 0.000 1.088 55 F HN 0.276 nan 8.300 nan 0.000 0.572 56 N N 0.306 119.007 118.700 0.003 0.000 2.188 56 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 56 N C 1.935 177.465 175.510 0.034 0.000 1.018 56 N CA 1.437 54.496 53.050 0.014 0.000 0.858 56 N CB -0.349 38.132 38.487 -0.010 0.000 0.989 56 N HN 0.304 nan 8.380 nan 0.000 0.426 57 G N -1.942 106.853 108.800 -0.008 0.000 3.651 57 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.279 57 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.279 57 G C -0.079 174.735 174.900 -0.143 0.000 1.024 57 G CA -0.074 45.010 45.100 -0.026 0.000 0.813 57 G HN 0.281 nan 8.290 nan 0.000 0.518 58 H N -0.256 118.639 119.070 -0.293 0.000 2.600 58 H HA 0.414 4.970 4.556 -0.000 0.000 0.224 58 H C -1.498 173.666 175.328 -0.273 0.000 1.413 58 H CA -0.406 55.155 56.048 -0.812 0.000 1.401 58 H CB -0.055 29.278 29.762 -0.714 0.000 1.772 58 H HN 0.066 nan 8.280 nan 0.000 0.528 59 F N 0.484 120.502 119.950 0.114 0.000 2.650 59 F HA 0.434 4.961 4.527 -0.000 0.000 0.320 59 F C -2.114 173.729 175.800 0.071 0.000 1.091 59 F CA -2.669 55.343 58.000 0.019 0.000 0.962 59 F CB 0.741 39.688 39.000 -0.089 0.000 1.363 59 F HN 0.152 nan 8.300 nan 0.000 0.482 60 P HA 0.070 nan 4.420 nan 0.000 0.262 60 P C -0.294 177.102 177.300 0.159 0.000 1.182 60 P CA 0.727 63.934 63.100 0.177 0.000 0.761 60 P CB 0.191 31.970 31.700 0.131 0.000 0.795 61 N N 0.995 119.788 118.700 0.154 0.000 2.753 61 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 61 N C -0.065 175.508 175.510 0.104 0.000 1.097 61 N CA 1.136 54.250 53.050 0.108 0.000 0.786 61 N CB -0.998 37.528 38.487 0.064 0.000 1.137 61 N HN 0.501 nan 8.380 nan 0.000 0.566 62 K N -0.286 120.211 120.400 0.161 0.000 3.072 62 K HA 0.176 4.496 4.320 -0.000 0.000 0.216 62 K C -2.890 173.855 176.600 0.241 0.000 1.253 62 K CA -0.817 55.565 56.287 0.158 0.000 0.891 62 K CB 1.447 34.016 32.500 0.115 0.000 1.224 62 K HN -0.051 nan 8.250 nan 0.000 0.570 63 P HA 0.185 nan 4.420 nan 0.000 0.265 63 P C -0.359 177.030 177.300 0.148 0.000 1.222 63 P CA 0.017 63.170 63.100 0.088 0.000 0.767 63 P CB 0.480 32.047 31.700 -0.223 0.000 0.801 64 I N 4.683 125.510 120.570 0.429 0.000 2.497 64 I HA 0.217 4.387 4.170 -0.000 0.000 0.284 64 I C 0.186 176.672 176.117 0.616 0.000 1.060 64 I CA -1.113 60.477 61.300 0.483 0.000 1.071 64 I CB 1.418 39.709 38.000 0.484 0.000 1.216 64 I HN 0.168 nan 8.210 nan 0.000 0.442 65 F N 8.871 129.102 119.950 0.469 0.000 2.602 65 F HA 0.226 4.753 4.527 0.000 0.000 0.385 65 F C -1.913 173.844 175.800 -0.071 0.000 1.063 65 F CA -1.270 56.846 58.000 0.194 0.000 1.233 65 F CB 0.399 39.516 39.000 0.195 0.000 1.067 65 F HN 0.242 nan 8.300 nan 0.000 0.564 66 P HA 0.053 nan 4.420 nan 0.000 0.267 66 P C 0.451 177.481 177.300 -0.450 0.000 1.200 66 P CA 0.549 63.158 63.100 -0.817 0.000 0.772 66 P CB 0.751 31.839 31.700 -1.021 0.000 0.855 67 G N 1.695 110.251 108.800 -0.407 0.000 2.403 67 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.216 67 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.216 67 G C 1.311 176.214 174.900 0.004 0.000 1.154 67 G CA 0.829 45.665 45.100 -0.440 0.000 0.784 67 G HN 0.501 nan 8.290 nan 0.000 0.538 68 V N -0.775 119.095 119.914 -0.073 0.000 2.720 68 V HA 0.031 4.151 4.120 -0.000 0.000 0.256 68 V C 2.504 178.565 176.094 -0.055 0.000 1.082 68 V CA 1.300 63.607 62.300 0.012 0.000 1.101 68 V CB -0.428 31.369 31.823 -0.044 0.000 0.693 68 V HN 0.315 nan 8.190 nan 0.000 0.479 69 L N -0.680 120.436 121.223 -0.179 0.000 2.270 69 L HA 0.098 4.438 4.340 -0.000 0.000 0.210 69 L C 2.584 179.523 176.870 0.116 0.000 1.104 69 L CA 1.188 55.918 54.840 -0.183 0.000 0.804 69 L CB -0.303 41.385 42.059 -0.620 0.000 0.937 69 L HN 0.264 nan 8.230 nan 0.000 0.450 70 I N -0.681 120.041 120.570 0.254 0.000 2.286 70 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 70 I C 2.397 178.627 176.117 0.188 0.000 1.115 70 I CA 0.978 62.529 61.300 0.419 0.000 1.392 70 I CB -0.189 38.087 38.000 0.459 0.000 1.065 70 I HN 0.027 nan 8.210 nan 0.000 0.418 71 V N 0.666 120.656 119.914 0.126 0.000 2.427 71 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 71 V C 2.502 178.507 176.094 -0.150 0.000 1.051 71 V CA 1.981 64.276 62.300 -0.009 0.000 1.048 71 V CB -0.624 31.217 31.823 0.030 0.000 0.666 71 V HN 0.407 nan 8.190 nan 0.000 0.456 72 E N 1.391 121.522 120.200 -0.115 0.000 2.110 72 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 72 E C 2.181 178.632 176.600 -0.249 0.000 0.988 72 E CA 1.663 57.963 56.400 -0.167 0.000 0.804 72 E CB -0.785 28.859 29.700 -0.094 0.000 0.745 72 E HN 0.460 nan 8.360 nan 0.000 0.458 73 G N -0.056 108.596 108.800 -0.247 0.000 2.421 73 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 73 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 73 G C 1.586 175.847 174.900 -1.064 0.000 1.143 73 G CA 0.831 45.619 45.100 -0.520 0.000 0.784 73 G HN 0.256 nan 8.290 nan 0.000 0.541 74 M N 0.639 119.752 119.600 -0.811 0.000 2.200 74 M HA 0.107 4.587 4.480 -0.000 0.000 0.265 74 M C 3.029 179.089 176.300 -0.401 0.000 1.066 74 M CA 1.146 56.084 55.300 -0.603 0.000 1.127 74 M CB -0.112 32.320 32.600 -0.281 0.000 1.379 74 M HN 0.293 nan 8.290 nan 0.000 0.420 75 A N 0.188 122.723 122.820 -0.476 0.000 1.877 75 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 75 A C 1.995 179.457 177.584 -0.203 0.000 1.186 75 A CA 1.527 53.148 52.037 -0.693 0.000 0.620 75 A CB -0.716 17.540 19.000 -1.241 0.000 0.822 75 A HN 0.513 nan 8.150 nan 0.000 0.443 76 Q N -0.234 119.431 119.800 -0.225 0.000 2.096 76 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 76 Q C 2.495 178.477 176.000 -0.030 0.000 0.982 76 Q CA 1.858 57.578 55.803 -0.138 0.000 0.850 76 Q CB -0.189 28.357 28.738 -0.321 0.000 0.901 76 Q HN 0.678 nan 8.270 nan 0.000 0.422 77 S N 0.099 115.727 115.700 -0.119 0.000 2.356 77 S HA -0.130 4.340 4.470 -0.000 0.000 0.223 77 S C 1.937 176.605 174.600 0.113 0.000 1.032 77 S CA 1.131 59.322 58.200 -0.015 0.000 1.005 77 S CB -0.641 62.523 63.200 -0.061 0.000 0.867 77 S HN 0.638 nan 8.310 nan 0.000 0.449 78 G N 1.243 110.104 108.800 0.101 0.000 2.418 78 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.217 78 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.217 78 G C 1.430 176.475 174.900 0.241 0.000 1.158 78 G CA 0.983 46.202 45.100 0.197 0.000 0.771 78 G HN 0.562 nan 8.290 nan 0.000 0.545 79 G N 0.310 109.308 108.800 0.329 0.000 2.421 79 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 79 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 79 G C 1.618 176.601 174.900 0.139 0.000 1.171 79 G CA 0.825 46.056 45.100 0.218 0.000 0.775 79 G HN 0.335 nan 8.290 nan 0.000 0.543 80 F N 0.945 120.908 119.950 0.021 0.000 2.126 80 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 80 F C 2.339 178.132 175.800 -0.011 0.000 1.096 80 F CA 1.536 59.533 58.000 -0.006 0.000 1.255 80 F CB -0.213 38.752 39.000 -0.059 0.000 0.997 80 F HN 0.139 nan 8.300 nan 0.000 0.479 81 L N 0.732 122.041 121.223 0.143 0.000 1.989 81 L HA -0.089 4.251 4.340 -0.000 0.000 0.211 81 L C 2.432 179.188 176.870 -0.190 0.000 1.071 81 L CA 2.295 57.152 54.840 0.029 0.000 0.749 81 L CB -1.504 40.620 42.059 0.107 0.000 0.890 81 L HN 0.114 nan 8.230 nan 0.000 0.431 82 A N -0.876 121.768 122.820 -0.292 0.000 1.877 82 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 82 A C 2.303 179.421 177.584 -0.776 0.000 1.186 82 A CA 1.919 53.425 52.037 -0.884 0.000 0.620 82 A CB -1.307 17.154 19.000 -0.899 0.000 0.822 82 A HN 0.598 nan 8.150 nan 0.000 0.443 83 F N 1.971 121.642 119.950 -0.465 0.000 2.069 83 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 83 F C 2.757 178.440 175.800 -0.196 0.000 1.113 83 F CA 2.727 60.595 58.000 -0.220 0.000 1.214 83 F CB -0.714 38.171 39.000 -0.192 0.000 0.978 83 F HN 0.335 nan 8.300 nan 0.000 0.474 84 T N -2.810 111.548 114.554 -0.326 0.000 2.915 84 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 84 T C 2.120 176.627 174.700 -0.321 0.000 1.071 84 T CA 1.350 63.246 62.100 -0.341 0.000 1.132 84 T CB -0.804 67.852 68.868 -0.354 0.000 0.878 84 T HN 0.263 nan 8.240 nan 0.000 0.479 85 S N 1.345 116.821 115.700 -0.373 0.000 2.382 85 S HA 0.130 4.600 4.470 -0.000 0.000 0.228 85 S C 1.833 176.202 174.600 -0.385 0.000 1.027 85 S CA 1.061 59.078 58.200 -0.304 0.000 0.991 85 S CB -0.373 62.643 63.200 -0.308 0.000 0.823 85 S HN 0.484 nan 8.310 nan 0.000 0.469 86 L N -1.294 119.539 121.223 -0.650 0.000 2.168 86 L HA 0.135 4.475 4.340 -0.000 0.000 0.203 86 L C 1.794 178.120 176.870 -0.907 0.000 1.078 86 L CA 0.606 54.907 54.840 -0.899 0.000 0.780 86 L CB -0.140 41.007 42.059 -1.521 0.000 0.939 86 L HN 0.404 nan 8.230 nan 0.000 0.451 87 W N 0.038 120.980 121.300 -0.598 0.000 2.870 87 W HA 0.426 5.086 4.660 -0.000 0.000 0.358 87 W C 1.113 177.421 176.519 -0.352 0.000 1.043 87 W CA 0.536 57.570 57.345 -0.518 0.000 1.692 87 W CB -0.216 28.782 29.460 -0.769 0.000 1.100 87 W HN 0.209 nan 8.180 nan 0.000 0.557 88 G N 2.103 110.821 108.800 -0.137 0.000 2.601 88 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.252 88 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.252 88 G C -0.744 174.249 174.900 0.155 0.000 1.294 88 G CA -0.155 44.964 45.100 0.032 0.000 0.912 88 G HN 0.101 nan 8.290 nan 0.000 0.574 89 F N 2.952 122.995 119.950 0.156 0.000 2.652 89 F HA 0.467 4.994 4.527 0.000 0.000 0.352 89 F C 0.400 176.330 175.800 0.217 0.000 1.259 89 F CA -0.385 57.758 58.000 0.239 0.000 1.249 89 F CB 0.078 39.306 39.000 0.381 0.000 1.628 89 F HN 0.335 nan 8.300 nan 0.000 0.654 90 D N 6.450 126.819 120.400 -0.052 0.000 2.462 90 D HA 0.248 4.888 4.640 -0.000 0.000 0.249 90 D C -2.093 174.109 176.300 -0.163 0.000 1.117 90 D CA -2.000 51.950 54.000 -0.085 0.000 0.900 90 D CB 1.806 42.635 40.800 0.050 0.000 1.039 90 D HN 0.180 nan 8.370 nan 0.000 0.516 91 P HA -0.128 nan 4.420 nan 0.000 0.215 91 P C 0.872 178.058 177.300 -0.189 0.000 1.153 91 P CA 1.111 64.032 63.100 -0.298 0.000 0.853 91 P CB 0.645 32.176 31.700 -0.280 0.000 0.788 92 E N -0.578 119.539 120.200 -0.137 0.000 2.038 92 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 92 E C 1.985 178.502 176.600 -0.140 0.000 1.000 92 E CA 1.061 57.394 56.400 -0.113 0.000 0.803 92 E CB -1.096 28.557 29.700 -0.078 0.000 0.750 92 E HN 0.156 nan 8.360 nan 0.000 0.448 93 I N 0.908 121.393 120.570 -0.142 0.000 2.361 93 I HA -0.183 3.987 4.170 -0.000 0.000 0.251 93 I C 2.184 178.157 176.117 -0.239 0.000 1.133 93 I CA 1.191 62.356 61.300 -0.226 0.000 1.413 93 I CB -1.517 36.270 38.000 -0.356 0.000 1.073 93 I HN 0.046 nan 8.210 nan 0.000 0.424 94 A N 1.090 123.767 122.820 -0.238 0.000 1.908 94 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 94 A C 2.168 179.526 177.584 -0.375 0.000 1.181 94 A CA 1.462 53.160 52.037 -0.564 0.000 0.627 94 A CB -0.384 18.230 19.000 -0.644 0.000 0.818 94 A HN 0.267 nan 8.150 nan 0.000 0.445 95 K N -0.547 119.703 120.400 -0.249 0.000 2.365 95 K HA -0.023 4.297 4.320 -0.000 0.000 0.199 95 K C 1.528 178.029 176.600 -0.164 0.000 1.045 95 K CA 1.315 57.494 56.287 -0.180 0.000 0.962 95 K CB -0.711 31.709 32.500 -0.133 0.000 0.759 95 K HN 0.439 nan 8.250 nan 0.000 0.469 96 T N 0.832 115.271 114.554 -0.192 0.000 3.054 96 T HA 0.030 4.380 4.350 -0.000 0.000 0.259 96 T C 0.552 175.144 174.700 -0.180 0.000 1.092 96 T CA 0.661 62.657 62.100 -0.173 0.000 1.121 96 T CB 0.308 69.060 68.868 -0.194 0.000 0.912 96 T HN 0.003 nan 8.240 nan 0.000 0.489 97 K N 0.886 121.152 120.400 -0.225 0.000 2.185 97 K HA 0.610 4.930 4.320 -0.000 0.000 0.240 97 K C -0.731 175.793 176.600 -0.126 0.000 0.983 97 K CA -0.679 55.499 56.287 -0.181 0.000 0.873 97 K CB 1.944 34.309 32.500 -0.223 0.000 1.118 97 K HN 0.093 nan 8.250 nan 0.000 0.441 98 I N 1.289 121.826 120.570 -0.056 0.000 2.499 98 I HA 0.191 4.361 4.170 -0.000 0.000 0.288 98 I C -0.977 175.132 176.117 -0.012 0.000 1.048 98 I CA -0.964 60.331 61.300 -0.009 0.000 1.062 98 I CB 2.147 40.183 38.000 0.060 0.000 1.238 98 I HN 0.048 nan 8.210 nan 0.000 0.426 99 V N 7.689 127.592 119.914 -0.019 0.000 2.289 99 V HA 0.282 4.402 4.120 -0.000 0.000 0.272 99 V C -0.851 175.196 176.094 -0.080 0.000 1.026 99 V CA -0.614 61.614 62.300 -0.119 0.000 0.807 99 V CB 0.553 32.318 31.823 -0.098 0.000 1.044 99 V HN 0.551 nan 8.190 nan 0.000 0.443 100 Y N 2.246 122.461 120.300 -0.142 0.000 2.487 100 Y HA 0.858 5.408 4.550 -0.000 0.000 0.337 100 Y C -1.049 174.728 175.900 -0.205 0.000 1.076 100 Y CA -2.345 55.720 58.100 -0.058 0.000 1.115 100 Y CB 1.066 39.529 38.460 0.005 0.000 1.235 100 Y HN 0.319 nan 8.280 nan 0.000 0.468 101 F N 3.330 123.446 119.950 0.278 0.000 2.410 101 F HA 0.397 4.924 4.527 -0.000 0.000 0.349 101 F C 1.078 177.033 175.800 0.257 0.000 1.117 101 F CA -0.559 57.543 58.000 0.171 0.000 1.104 101 F CB 1.651 40.718 39.000 0.112 0.000 1.122 101 F HN 0.627 nan 8.300 nan 0.000 0.483 102 M N 0.479 120.246 119.600 0.279 0.000 2.248 102 M HA 0.035 4.515 4.480 -0.000 0.000 0.265 102 M C 0.418 176.842 176.300 0.207 0.000 1.079 102 M CA 1.231 56.688 55.300 0.263 0.000 1.150 102 M CB -0.007 32.692 32.600 0.165 0.000 1.366 102 M HN 0.488 nan 8.290 nan 0.000 0.433 103 T N 0.082 114.758 114.554 0.203 0.000 2.901 103 T HA 0.746 5.096 4.350 -0.000 0.000 0.293 103 T C -0.904 173.891 174.700 0.159 0.000 1.084 103 T CA -0.526 61.666 62.100 0.153 0.000 1.008 103 T CB 2.569 71.504 68.868 0.112 0.000 1.170 103 T HN 0.016 nan 8.240 nan 0.000 0.509 104 I N 1.686 122.313 120.570 0.095 0.000 2.667 104 I HA 0.426 4.596 4.170 -0.000 0.000 0.288 104 I C -1.536 174.600 176.117 0.032 0.000 1.267 104 I CA -0.644 60.688 61.300 0.053 0.000 1.055 104 I CB 2.299 40.312 38.000 0.022 0.000 1.294 104 I HN 0.519 nan 8.210 nan 0.000 0.429 105 D N 4.089 124.499 120.400 0.017 0.000 2.596 105 D HA 0.491 5.131 4.640 -0.000 0.000 0.262 105 D C -0.897 175.393 176.300 -0.017 0.000 1.210 105 D CA -0.463 53.541 54.000 0.005 0.000 0.873 105 D CB 1.654 42.464 40.800 0.018 0.000 1.408 105 D HN 0.291 nan 8.370 nan 0.000 0.441 106 K N -0.399 119.986 120.400 -0.024 0.000 3.096 106 K HA -0.075 4.245 4.320 -0.000 0.000 0.266 106 K C -0.876 175.673 176.600 -0.084 0.000 1.043 106 K CA 0.355 56.618 56.287 -0.041 0.000 0.758 106 K CB -1.715 30.770 32.500 -0.025 0.000 1.260 106 K HN 0.166 nan 8.250 nan 0.000 0.481 107 V N 0.897 120.738 119.914 -0.121 0.000 2.432 107 V HA 0.271 4.391 4.120 -0.000 0.000 0.275 107 V C 0.485 176.372 176.094 -0.345 0.000 1.043 107 V CA -0.132 62.020 62.300 -0.247 0.000 0.925 107 V CB 1.337 33.004 31.823 -0.259 0.000 0.985 107 V HN 0.209 nan 8.190 nan 0.000 0.466 108 K N 5.020 125.166 120.400 -0.424 0.000 2.443 108 K HA 0.603 4.923 4.320 -0.000 0.000 0.252 108 K C -1.481 174.851 176.600 -0.446 0.000 0.933 108 K CA -0.410 55.669 56.287 -0.348 0.000 0.792 108 K CB 2.397 34.816 32.500 -0.135 0.000 1.185 108 K HN 0.439 nan 8.250 nan 0.000 0.425 109 F N 1.870 121.851 119.950 0.053 0.000 2.427 109 F HA 0.424 4.951 4.527 -0.000 0.000 0.346 109 F C 1.343 177.178 175.800 0.059 0.000 1.120 109 F CA -0.613 57.426 58.000 0.066 0.000 1.033 109 F CB 1.654 40.700 39.000 0.077 0.000 1.126 109 F HN 0.416 nan 8.300 nan 0.000 0.462 110 R N 2.123 122.759 120.500 0.227 0.000 2.194 110 R HA 0.427 4.767 4.340 -0.000 0.000 0.194 110 R C -0.271 176.111 176.300 0.136 0.000 0.985 110 R CA 0.331 56.517 56.100 0.144 0.000 1.104 110 R CB 0.682 31.037 30.300 0.092 0.000 1.092 110 R HN 0.459 nan 8.270 nan 0.000 0.555 111 I N 1.990 122.650 120.570 0.150 0.000 2.545 111 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 111 I C -2.495 173.706 176.117 0.140 0.000 1.040 111 I CA -2.688 58.684 61.300 0.121 0.000 1.068 111 I CB 2.260 40.316 38.000 0.093 0.000 1.251 111 I HN -0.207 nan 8.210 nan 0.000 0.424 112 P HA 0.182 nan 4.420 nan 0.000 0.271 112 P C -0.861 176.524 177.300 0.142 0.000 1.216 112 P CA -0.249 62.931 63.100 0.134 0.000 0.776 112 P CB 0.775 32.545 31.700 0.117 0.000 0.881 113 V N 3.120 123.145 119.914 0.186 0.000 2.435 113 V HA 0.532 4.652 4.120 -0.000 0.000 0.290 113 V C 0.569 176.790 176.094 0.212 0.000 1.030 113 V CA -0.144 62.265 62.300 0.181 0.000 0.881 113 V CB 1.351 33.300 31.823 0.210 0.000 0.983 113 V HN 0.788 nan 8.190 nan 0.000 0.445 114 T N 3.244 117.877 114.554 0.131 0.000 2.887 114 T HA 0.631 4.981 4.350 -0.000 0.000 0.292 114 T C -3.107 171.617 174.700 0.039 0.000 1.087 114 T CA -2.664 59.488 62.100 0.087 0.000 1.009 114 T CB 2.047 70.936 68.868 0.035 0.000 1.203 114 T HN 0.316 nan 8.240 nan 0.000 0.518 115 P HA 0.304 nan 4.420 nan 0.000 0.261 115 P C 1.036 178.346 177.300 0.018 0.000 1.183 115 P CA 1.546 64.634 63.100 -0.019 0.000 0.761 115 P CB 0.134 31.784 31.700 -0.083 0.000 0.785 116 G N 2.172 110.996 108.800 0.040 0.000 2.253 116 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.209 116 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.209 116 G C -0.090 174.816 174.900 0.010 0.000 0.997 116 G CA -0.452 44.663 45.100 0.024 0.000 0.640 116 G HN 0.474 nan 8.290 nan 0.000 0.496 117 D N 0.258 120.662 120.400 0.007 0.000 2.304 117 D HA 0.515 5.155 4.640 -0.000 0.000 0.247 117 D C 0.626 176.905 176.300 -0.034 0.000 1.089 117 D CA -0.152 53.840 54.000 -0.013 0.000 0.910 117 D CB 1.053 41.848 40.800 -0.008 0.000 1.199 117 D HN 0.403 nan 8.370 nan 0.000 0.426 118 R N 2.306 122.774 120.500 -0.053 0.000 2.247 118 R HA 0.287 4.627 4.340 -0.000 0.000 0.329 118 R C -0.992 175.247 176.300 -0.101 0.000 1.014 118 R CA -0.771 55.288 56.100 -0.068 0.000 0.907 118 R CB 0.082 30.295 30.300 -0.146 0.000 1.146 118 R HN 0.212 nan 8.270 nan 0.000 0.499 119 L N 3.984 125.120 121.223 -0.146 0.000 2.433 119 L HA 0.209 4.549 4.340 -0.000 0.000 0.284 119 L C -0.296 176.337 176.870 -0.395 0.000 1.120 119 L CA 0.568 55.264 54.840 -0.240 0.000 0.879 119 L CB 0.646 42.512 42.059 -0.321 0.000 1.232 119 L HN 0.622 nan 8.230 nan 0.000 0.454 120 E N 4.173 124.242 120.200 -0.219 0.000 2.200 120 E HA 0.191 4.541 4.350 -0.000 0.000 0.283 120 E C -1.359 175.187 176.600 -0.090 0.000 1.015 120 E CA -0.517 55.775 56.400 -0.179 0.000 0.819 120 E CB 0.638 30.336 29.700 -0.003 0.000 1.081 120 E HN 0.551 nan 8.360 nan 0.000 0.397 121 Y N 2.844 123.149 120.300 0.008 0.000 2.328 121 Y HA 0.247 4.797 4.550 -0.000 0.000 0.337 121 Y C 0.165 175.994 175.900 -0.118 0.000 1.008 121 Y CA -0.881 57.230 58.100 0.019 0.000 1.129 121 Y CB 1.081 39.540 38.460 -0.002 0.000 1.185 121 Y HN 0.413 nan 8.280 nan 0.000 0.476 122 H N 5.297 124.489 119.070 0.203 0.000 2.786 122 H HA 0.310 4.866 4.556 -0.000 0.000 0.284 122 H C -1.098 174.299 175.328 0.115 0.000 1.104 122 H CA -0.562 55.565 56.048 0.131 0.000 1.339 122 H CB 1.085 30.902 29.762 0.092 0.000 1.427 122 H HN 0.391 nan 8.280 nan 0.000 0.497 123 L N 3.289 124.619 121.223 0.178 0.000 2.346 123 L HA 0.343 4.683 4.340 -0.000 0.000 0.276 123 L C 0.425 177.382 176.870 0.145 0.000 1.006 123 L CA -0.608 54.321 54.840 0.147 0.000 0.817 123 L CB 2.148 44.281 42.059 0.123 0.000 1.272 123 L HN 0.710 nan 8.230 nan 0.000 0.421 124 E N 1.502 121.785 120.200 0.138 0.000 2.312 124 E HA 0.570 4.920 4.350 -0.000 0.000 0.267 124 E C -1.274 175.415 176.600 0.149 0.000 0.894 124 E CA -0.913 55.568 56.400 0.135 0.000 0.773 124 E CB 2.347 32.113 29.700 0.110 0.000 1.241 124 E HN 0.171 nan 8.360 nan 0.000 0.432 125 V N 4.210 124.225 119.914 0.169 0.000 2.415 125 V HA -0.005 4.115 4.120 -0.000 0.000 0.267 125 V C 1.226 177.385 176.094 0.108 0.000 1.042 125 V CA 0.059 62.474 62.300 0.193 0.000 1.000 125 V CB 0.043 32.020 31.823 0.257 0.000 1.015 125 V HN 0.746 nan 8.190 nan 0.000 0.478 126 L N 4.334 125.607 121.223 0.083 0.000 2.068 126 L HA 0.104 4.444 4.340 -0.000 0.000 0.204 126 L C 1.004 177.858 176.870 -0.027 0.000 1.076 126 L CA 1.187 56.045 54.840 0.031 0.000 0.753 126 L CB -0.203 41.877 42.059 0.033 0.000 0.910 126 L HN 0.777 nan 8.230 nan 0.000 0.439 127 K N -0.569 119.798 120.400 -0.055 0.000 2.625 127 K HA 0.469 4.789 4.320 -0.000 0.000 0.284 127 K C -1.485 174.966 176.600 -0.249 0.000 0.984 127 K CA -0.912 55.262 56.287 -0.189 0.000 0.865 127 K CB 1.783 34.184 32.500 -0.165 0.000 1.468 127 K HN 0.095 nan 8.250 nan 0.000 0.407 128 H N -0.720 118.073 119.070 -0.461 0.000 3.038 128 H HA 0.699 5.255 4.556 -0.000 0.000 0.362 128 H C -1.867 173.140 175.328 -0.534 0.000 1.167 128 H CA -0.920 54.674 56.048 -0.757 0.000 1.197 128 H CB 2.089 30.770 29.762 -1.801 0.000 1.840 128 H HN 0.729 nan 8.280 nan 0.000 0.540 129 K N 2.779 123.007 120.400 -0.286 0.000 2.637 129 K HA 0.524 4.844 4.320 -0.000 0.000 0.248 129 K C 0.792 177.361 176.600 -0.051 0.000 0.971 129 K CA 0.412 56.605 56.287 -0.158 0.000 0.858 129 K CB 1.209 33.629 32.500 -0.133 0.000 1.170 129 K HN 1.239 nan 8.250 nan 0.000 0.443 130 G N 3.647 112.448 108.800 0.002 0.000 2.602 130 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.310 130 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.310 130 G C 0.506 175.498 174.900 0.154 0.000 1.183 130 G CA 0.579 45.713 45.100 0.056 0.000 0.979 130 G HN 0.526 nan 8.290 nan 0.000 0.545 131 M N 0.706 120.398 119.600 0.152 0.000 2.428 131 M HA 0.352 4.832 4.480 -0.000 0.000 0.239 131 M C 0.751 177.217 176.300 0.276 0.000 1.121 131 M CA 0.328 55.766 55.300 0.229 0.000 1.019 131 M CB 0.017 32.696 32.600 0.130 0.000 1.485 131 M HN 0.306 nan 8.290 nan 0.000 0.484 132 I N 0.285 120.961 120.570 0.176 0.000 2.301 132 I HA 0.124 4.294 4.170 -0.000 0.000 0.292 132 I C -1.016 175.187 176.117 0.144 0.000 1.046 132 I CA -0.287 61.084 61.300 0.118 0.000 1.282 132 I CB -0.306 37.709 38.000 0.025 0.000 1.409 132 I HN 0.162 nan 8.210 nan 0.000 0.484 133 W N 5.360 126.633 121.300 -0.045 0.000 2.475 133 W HA 0.501 5.161 4.660 -0.000 0.000 0.317 133 W C -0.114 176.421 176.519 0.025 0.000 1.046 133 W CA -0.486 56.864 57.345 0.009 0.000 1.215 133 W CB 1.168 30.611 29.460 -0.027 0.000 1.335 133 W HN 0.388 nan 8.180 nan 0.000 0.471 134 Q N 2.773 122.680 119.800 0.177 0.000 2.347 134 Q HA 0.555 4.895 4.340 -0.000 0.000 0.262 134 Q C -0.258 175.849 176.000 0.179 0.000 0.980 134 Q CA -0.785 55.108 55.803 0.151 0.000 0.867 134 Q CB 1.957 30.734 28.738 0.065 0.000 1.242 134 Q HN 0.411 nan 8.270 nan 0.000 0.453 135 V N -0.969 119.071 119.914 0.210 0.000 3.046 135 V HA 1.062 5.182 4.120 -0.000 0.000 0.316 135 V C -0.101 176.074 176.094 0.135 0.000 1.104 135 V CA -0.684 61.730 62.300 0.191 0.000 1.006 135 V CB 1.925 33.888 31.823 0.235 0.000 1.058 135 V HN 0.742 nan 8.190 nan 0.000 0.440 136 G N -1.015 107.852 108.800 0.111 0.000 2.673 136 G HA2 0.888 4.848 3.960 -0.000 0.000 0.292 136 G HA3 0.888 4.848 3.960 -0.000 0.000 0.292 136 G C -0.475 174.474 174.900 0.082 0.000 1.450 136 G CA 0.206 45.352 45.100 0.078 0.000 0.837 136 G HN 1.860 nan 8.290 nan 0.000 0.505 137 G N -1.160 107.681 108.800 0.068 0.000 2.452 137 G HA2 0.792 4.752 3.960 -0.000 0.000 0.224 137 G HA3 0.792 4.752 3.960 -0.000 0.000 0.224 137 G C -0.372 174.575 174.900 0.079 0.000 1.208 137 G CA 1.209 46.363 45.100 0.089 0.000 0.946 137 G HN 1.975 nan 8.290 nan 0.000 0.481 138 T N -2.425 112.203 114.554 0.125 0.000 2.841 138 T HA 0.865 5.215 4.350 -0.000 0.000 0.296 138 T C -0.507 174.323 174.700 0.216 0.000 1.166 138 T CA 0.225 62.394 62.100 0.115 0.000 1.007 138 T CB 1.660 70.557 68.868 0.049 0.000 1.253 138 T HN 2.139 nan 8.240 nan 0.000 0.511 139 A N 0.879 123.821 122.820 0.204 0.000 2.318 139 A HA 0.762 5.082 4.320 -0.000 0.000 0.324 139 A C -0.512 177.177 177.584 0.175 0.000 1.170 139 A CA -0.748 51.453 52.037 0.273 0.000 0.810 139 A CB 1.051 20.229 19.000 0.296 0.000 1.198 139 A HN 0.792 nan 8.150 nan 0.000 0.484 140 Q N 0.640 120.538 119.800 0.163 0.000 2.372 140 Q HA 0.626 4.966 4.340 -0.000 0.000 0.273 140 Q C -1.512 174.514 176.000 0.044 0.000 1.078 140 Q CA -0.804 55.050 55.803 0.085 0.000 0.806 140 Q CB 2.937 31.703 28.738 0.047 0.000 1.332 140 Q HN 0.506 nan 8.270 nan 0.000 0.435 141 V N 1.977 121.905 119.914 0.024 0.000 2.483 141 V HA 0.177 4.297 4.120 -0.000 0.000 0.297 141 V C -0.271 175.820 176.094 -0.005 0.000 1.027 141 V CA -0.575 61.725 62.300 0.001 0.000 0.855 141 V CB 1.598 33.428 31.823 0.011 0.000 0.995 141 V HN 0.945 nan 8.190 nan 0.000 0.424 142 D N 4.056 124.444 120.400 -0.021 0.000 2.708 142 D HA -0.181 4.459 4.640 -0.000 0.000 0.236 142 D C 1.337 177.627 176.300 -0.016 0.000 1.146 142 D CA 2.124 56.111 54.000 -0.022 0.000 0.662 142 D CB -1.060 39.730 40.800 -0.016 0.000 1.059 142 D HN 1.577 nan 8.370 nan 0.000 0.428 143 G N -0.741 108.050 108.800 -0.016 0.000 2.245 143 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.264 143 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.264 143 G C 0.463 175.343 174.900 -0.034 0.000 0.985 143 G CA 0.877 45.962 45.100 -0.026 0.000 0.625 143 G HN 0.653 nan 8.290 nan 0.000 0.536 144 K N 0.038 120.428 120.400 -0.017 0.000 2.098 144 K HA 0.630 4.950 4.320 -0.000 0.000 0.261 144 K C 0.160 176.758 176.600 -0.003 0.000 0.987 144 K CA -0.808 55.473 56.287 -0.010 0.000 0.916 144 K CB 2.403 34.906 32.500 0.005 0.000 1.039 144 K HN 0.009 nan 8.250 nan 0.000 0.455 145 V N 3.218 123.132 119.914 -0.000 0.000 2.455 145 V HA -0.015 4.105 4.120 -0.000 0.000 0.273 145 V C 1.027 177.152 176.094 0.052 0.000 1.045 145 V CA -0.054 62.255 62.300 0.016 0.000 0.976 145 V CB 0.962 32.787 31.823 0.004 0.000 0.993 145 V HN 0.763 nan 8.190 nan 0.000 0.475 146 V N 2.243 122.208 119.914 0.085 0.000 3.565 146 V HA 0.750 4.870 4.120 -0.000 0.000 0.260 146 V C 0.601 176.801 176.094 0.177 0.000 1.231 146 V CA 0.760 63.137 62.300 0.129 0.000 1.100 146 V CB 0.089 31.997 31.823 0.141 0.000 0.807 146 V HN 0.912 nan 8.190 nan 0.000 0.454 147 A N -0.009 122.895 122.820 0.141 0.000 2.608 147 A HA 0.794 5.114 4.320 -0.000 0.000 0.292 147 A C -1.223 176.375 177.584 0.025 0.000 1.066 147 A CA -0.716 51.380 52.037 0.099 0.000 0.676 147 A CB 1.388 20.515 19.000 0.212 0.000 1.277 147 A HN 0.453 nan 8.150 nan 0.000 0.413 148 E N -0.210 119.946 120.200 -0.072 0.000 2.343 148 E HA 0.770 5.120 4.350 -0.000 0.000 0.270 148 E C -0.640 175.900 176.600 -0.101 0.000 0.895 148 E CA -0.916 55.452 56.400 -0.054 0.000 0.767 148 E CB 2.494 32.165 29.700 -0.048 0.000 1.248 148 E HN 1.500 nan 8.360 nan 0.000 0.440 149 A N 1.792 124.581 122.820 -0.053 0.000 2.599 149 A HA 0.513 4.833 4.320 -0.000 0.000 0.294 149 A C -1.604 175.969 177.584 -0.018 0.000 1.055 149 A CA -0.735 51.265 52.037 -0.061 0.000 0.683 149 A CB 1.671 20.622 19.000 -0.082 0.000 1.278 149 A HN 0.595 nan 8.150 nan 0.000 0.412 150 E N 0.150 120.344 120.200 -0.010 0.000 2.210 150 E HA 0.648 4.998 4.350 -0.000 0.000 0.266 150 E C -1.673 174.952 176.600 0.043 0.000 0.883 150 E CA -0.490 55.926 56.400 0.026 0.000 0.761 150 E CB 1.881 31.596 29.700 0.026 0.000 1.156 150 E HN 0.506 nan 8.360 nan 0.000 0.412 151 L N 2.390 123.669 121.223 0.093 0.000 2.388 151 L HA 0.519 4.859 4.340 -0.000 0.000 0.264 151 L C -0.580 176.456 176.870 0.277 0.000 0.998 151 L CA -0.756 54.185 54.840 0.170 0.000 0.817 151 L CB 1.609 43.725 42.059 0.095 0.000 1.338 151 L HN 0.255 nan 8.230 nan 0.000 0.414 152 K N 1.740 122.324 120.400 0.306 0.000 2.358 152 K HA 0.885 5.205 4.320 -0.000 0.000 0.260 152 K C -1.312 175.374 176.600 0.145 0.000 0.956 152 K CA -0.405 56.008 56.287 0.210 0.000 0.834 152 K CB 1.706 34.281 32.500 0.125 0.000 1.102 152 K HN 0.822 nan 8.250 nan 0.000 0.431 153 A N 4.181 126.971 122.820 -0.049 0.000 2.340 153 A HA 0.644 4.964 4.320 -0.000 0.000 0.331 153 A C -0.922 176.468 177.584 -0.322 0.000 1.140 153 A CA -0.877 50.858 52.037 -0.504 0.000 0.801 153 A CB 1.164 19.626 19.000 -0.897 0.000 1.234 153 A HN 0.823 nan 8.150 nan 0.000 0.469 154 M N 2.830 122.101 119.600 -0.547 0.000 2.243 154 M HA 0.649 5.129 4.480 -0.000 0.000 0.324 154 M C -1.757 174.268 176.300 -0.458 0.000 1.031 154 M CA -0.030 54.986 55.300 -0.474 0.000 0.949 154 M CB 0.661 32.831 32.600 -0.718 0.000 1.615 154 M HN 0.470 nan 8.290 nan 0.000 0.430 155 I N 5.159 125.618 120.570 -0.184 0.000 2.321 155 I HA 0.745 4.915 4.170 -0.000 0.000 0.291 155 I C -0.088 176.027 176.117 -0.003 0.000 0.998 155 I CA -0.486 60.768 61.300 -0.076 0.000 1.227 155 I CB 1.050 39.078 38.000 0.047 0.000 1.368 155 I HN 0.947 nan 8.210 nan 0.000 0.466 156 A N 5.799 128.620 122.820 0.003 0.000 2.437 156 A HA 0.691 5.011 4.320 -0.000 0.000 0.288 156 A C -0.764 176.840 177.584 0.033 0.000 1.201 156 A CA -0.654 51.412 52.037 0.048 0.000 0.795 156 A CB 1.307 20.364 19.000 0.095 0.000 1.359 156 A HN 0.534 nan 8.150 nan 0.000 0.435 157 E N 0.933 121.152 120.200 0.031 0.000 2.229 157 E HA 0.289 4.639 4.350 -0.000 0.000 0.283 157 E C -0.018 176.579 176.600 -0.006 0.000 1.030 157 E CA -0.339 56.059 56.400 -0.003 0.000 0.836 157 E CB 1.255 30.957 29.700 0.003 0.000 1.068 157 E HN 0.535 nan 8.360 nan 0.000 0.401 158 R N 2.374 122.853 120.500 -0.035 0.000 2.924 158 R HA -0.085 4.255 4.340 -0.000 0.000 0.272 158 R C 0.083 176.367 176.300 -0.025 0.000 1.012 158 R CA 0.626 56.705 56.100 -0.036 0.000 1.171 158 R CB 0.314 30.576 30.300 -0.063 0.000 1.086 158 R HN 0.499 nan 8.270 nan 0.000 0.489 159 E N 0.000 120.184 120.200 -0.026 0.000 2.725 159 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 159 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 159 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440