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_T 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 5.034 123.734 118.700 -0.001 0.000 2.524 2 N HA 0.797 5.537 4.740 -0.000 0.000 0.283 2 N C -1.319 174.191 175.510 -0.001 0.000 1.142 2 N CA -0.667 52.382 53.050 -0.001 0.000 0.984 2 N CB 1.546 40.032 38.487 -0.001 0.000 1.155 2 N HN 0.637 nan 8.380 nan 0.000 0.467 3 I N 1.052 121.622 120.570 -0.001 0.000 2.730 3 I HA 0.350 4.520 4.170 -0.000 0.000 0.298 3 I C -0.707 175.409 176.117 -0.000 0.000 1.089 3 I CA -0.986 60.314 61.300 -0.001 0.000 1.041 3 I CB 2.156 40.155 38.000 -0.000 0.000 1.235 3 I HN 0.519 nan 8.210 nan 0.000 0.423 4 I N 5.519 126.089 120.570 -0.000 0.000 2.390 4 I HA 0.344 4.514 4.170 -0.000 0.000 0.283 4 I C -0.585 175.532 176.117 0.000 0.000 1.016 4 I CA -0.657 60.643 61.300 -0.000 0.000 1.151 4 I CB 1.031 39.031 38.000 -0.000 0.000 1.293 4 I HN 0.370 nan 8.210 nan 0.000 0.458 5 K N 5.575 125.975 120.400 0.000 0.000 2.323 5 K HA 0.767 5.087 4.320 -0.000 0.000 0.259 5 K C -0.523 176.078 176.600 0.001 0.000 0.947 5 K CA -0.533 55.754 56.287 0.001 0.000 0.819 5 K CB 2.853 35.353 32.500 0.001 0.000 1.109 5 K HN 0.629 nan 8.250 nan 0.000 0.429 6 A N 2.755 125.576 122.820 0.001 0.000 2.256 6 A HA 0.368 4.688 4.320 -0.000 0.000 0.318 6 A C -0.424 177.161 177.584 0.002 0.000 1.103 6 A CA -0.709 51.329 52.037 0.001 0.000 0.860 6 A CB 0.704 19.705 19.000 0.002 0.000 1.182 6 A HN 0.867 nan 8.150 nan 0.000 0.501 7 N N -0.629 118.072 118.700 0.002 0.000 2.404 7 N HA 0.357 5.097 4.740 -0.000 0.000 0.297 7 N C 0.717 176.228 175.510 0.002 0.000 1.163 7 N CA -0.080 52.971 53.050 0.001 0.000 0.864 7 N CB 1.939 40.427 38.487 0.001 0.000 1.247 7 N HN 0.479 nan 8.380 nan 0.000 0.510 8 V N -0.389 119.526 119.914 0.001 0.000 3.129 8 V HA 0.323 4.443 4.120 -0.000 0.000 0.259 8 V C 0.936 177.031 176.094 0.001 0.000 1.116 8 V CA 0.283 62.583 62.300 0.001 0.000 1.127 8 V CB -0.833 30.990 31.823 -0.000 0.000 0.742 8 V HN 0.592 nan 8.190 nan 0.000 0.474 9 A N 0.678 123.498 122.820 0.001 0.000 2.450 9 A HA 0.765 5.085 4.320 -0.000 0.000 0.255 9 A C 0.407 177.992 177.584 0.003 0.000 1.096 9 A CA 0.485 52.523 52.037 0.002 0.000 0.778 9 A CB -0.018 18.983 19.000 0.001 0.000 1.031 9 A HN 1.763 nan 8.150 nan 0.000 0.494 10 A N 4.598 127.420 122.820 0.004 0.000 2.770 10 A HA 0.581 4.901 4.320 -0.000 0.000 0.295 10 A C -2.175 175.413 177.584 0.007 0.000 1.256 10 A CA -0.496 51.544 52.037 0.005 0.000 0.870 10 A CB 0.641 19.645 19.000 0.006 0.000 1.451 10 A HN 0.510 nan 8.150 nan 0.000 0.505 11 P HA -0.012 nan 4.420 nan 0.000 0.221 11 P C 0.232 177.537 177.300 0.008 0.000 1.155 11 P CA 1.043 64.147 63.100 0.006 0.000 0.812 11 P CB 0.289 31.992 31.700 0.005 0.000 0.801 12 D N 0.061 120.465 120.400 0.007 0.000 2.323 12 D HA 0.183 4.823 4.640 -0.000 0.000 0.239 12 D C 0.794 177.099 176.300 0.009 0.000 1.129 12 D CA 0.203 54.207 54.000 0.006 0.000 0.865 12 D CB -0.102 40.699 40.800 0.003 0.000 0.913 12 D HN 0.159 nan 8.370 nan 0.000 0.517 13 A N 0.298 123.127 122.820 0.015 0.000 2.293 13 A HA 0.735 5.055 4.320 -0.000 0.000 0.302 13 A C 0.577 178.183 177.584 0.037 0.000 1.119 13 A CA -0.505 51.547 52.037 0.023 0.000 0.823 13 A CB 0.622 19.636 19.000 0.024 0.000 1.097 13 A HN 0.201 nan 8.150 nan 0.000 0.491 14 R N 0.868 121.403 120.500 0.058 0.000 2.409 14 R HA 0.641 4.981 4.340 -0.000 0.000 0.313 14 R C -1.292 175.124 176.300 0.194 0.000 0.953 14 R CA -0.429 55.736 56.100 0.107 0.000 0.849 14 R CB 0.827 31.166 30.300 0.065 0.000 1.171 14 R HN 0.964 nan 8.270 nan 0.000 0.458 15 V N 1.206 121.217 119.914 0.161 0.000 2.628 15 V HA 0.874 4.994 4.120 -0.000 0.000 0.306 15 V C 0.109 176.171 176.094 -0.053 0.000 1.045 15 V CA -0.966 61.377 62.300 0.072 0.000 0.905 15 V CB 1.943 33.771 31.823 0.009 0.000 0.997 15 V HN 1.125 nan 8.190 nan 0.000 0.436 16 A N 5.490 128.145 122.820 -0.275 0.000 2.318 16 A HA 0.872 5.192 4.320 -0.000 0.000 0.324 16 A C -0.747 176.655 177.584 -0.302 0.000 1.170 16 A CA -0.494 51.243 52.037 -0.501 0.000 0.810 16 A CB 0.590 18.949 19.000 -1.069 0.000 1.198 16 A HN 0.761 nan 8.150 nan 0.000 0.484 17 I N 2.471 122.883 120.570 -0.263 0.000 2.354 17 I HA 0.351 4.521 4.170 -0.000 0.000 0.292 17 I C 0.195 176.146 176.117 -0.278 0.000 0.989 17 I CA -0.321 60.835 61.300 -0.241 0.000 1.188 17 I CB 2.174 40.037 38.000 -0.228 0.000 1.342 17 I HN 0.713 nan 8.210 nan 0.000 0.457 18 T N 5.014 119.417 114.554 -0.251 0.000 2.758 18 T HA 0.661 5.011 4.350 -0.000 0.000 0.285 18 T C -0.371 174.162 174.700 -0.279 0.000 0.981 18 T CA -0.589 61.364 62.100 -0.244 0.000 0.965 18 T CB 1.314 70.081 68.868 -0.168 0.000 0.927 18 T HN 0.292 nan 8.240 nan 0.000 0.448 19 I N 2.234 122.573 120.570 -0.384 0.000 2.530 19 I HA 0.584 4.754 4.170 -0.000 0.000 0.297 19 I C 0.273 176.300 176.117 -0.150 0.000 1.011 19 I CA -1.397 59.665 61.300 -0.396 0.000 1.107 19 I CB 2.016 39.503 38.000 -0.856 0.000 1.285 19 I HN 0.869 nan 8.210 nan 0.000 0.436 20 A N 5.915 128.725 122.820 -0.016 0.000 2.328 20 A HA 0.344 4.664 4.320 -0.000 0.000 0.284 20 A C 1.141 178.912 177.584 0.313 0.000 1.160 20 A CA -0.572 51.556 52.037 0.152 0.000 0.818 20 A CB 0.365 19.440 19.000 0.125 0.000 1.087 20 A HN 0.918 nan 8.150 nan 0.000 0.504 21 R N 2.455 123.211 120.500 0.427 0.000 2.193 21 R HA 0.016 4.356 4.340 -0.000 0.000 0.213 21 R C 0.045 176.566 176.300 0.369 0.000 1.055 21 R CA 0.193 56.565 56.100 0.453 0.000 0.995 21 R CB -0.151 30.317 30.300 0.280 0.000 0.893 21 R HN 0.460 nan 8.270 nan 0.000 0.459 22 F N 3.805 123.848 119.950 0.156 0.000 2.578 22 F HA 0.063 4.590 4.527 -0.000 0.000 0.381 22 F C 0.107 175.985 175.800 0.130 0.000 1.069 22 F CA -0.008 58.066 58.000 0.122 0.000 1.231 22 F CB -0.083 38.984 39.000 0.112 0.000 1.086 22 F HN 0.278 nan 8.300 nan 0.000 0.564 23 N N 2.623 121.664 118.700 0.567 0.000 2.882 23 N HA -0.268 4.472 4.740 -0.000 0.000 0.249 23 N C 1.380 177.047 175.510 0.262 0.000 1.079 23 N CA 1.188 54.389 53.050 0.251 0.000 0.800 23 N CB -1.318 37.172 38.487 0.005 0.000 1.124 23 N HN 0.851 nan 8.380 nan 0.000 0.557 24 Q N -0.767 119.212 119.800 0.299 0.000 2.234 24 Q HA -0.135 4.205 4.340 -0.000 0.000 0.206 24 Q C 1.801 177.940 176.000 0.232 0.000 0.980 24 Q CA 1.452 57.421 55.803 0.276 0.000 0.869 24 Q CB -0.509 28.380 28.738 0.252 0.000 0.912 24 Q HN 0.459 nan 8.270 nan 0.000 0.436 25 F N 0.974 120.989 119.950 0.108 0.000 2.147 25 F HA -0.224 4.303 4.527 0.000 0.000 0.301 25 F C 1.592 177.431 175.800 0.065 0.000 1.084 25 F CA 1.694 59.740 58.000 0.076 0.000 1.268 25 F CB 0.030 39.069 39.000 0.065 0.000 1.009 25 F HN 0.114 nan 8.300 nan 0.000 0.486 26 I N -0.624 120.114 120.570 0.281 0.000 2.556 26 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 26 I C 1.904 178.062 176.117 0.069 0.000 1.105 26 I CA 0.456 61.853 61.300 0.162 0.000 1.436 26 I CB -0.469 37.637 38.000 0.177 0.000 1.139 26 I HN -0.021 nan 8.210 nan 0.000 0.438 27 N N 1.157 119.915 118.700 0.097 0.000 2.258 27 N HA -0.206 4.534 4.740 -0.000 0.000 0.187 27 N C 1.285 176.833 175.510 0.063 0.000 1.012 27 N CA 1.311 54.401 53.050 0.067 0.000 0.870 27 N CB -0.463 38.090 38.487 0.110 0.000 0.977 27 N HN 0.326 nan 8.380 nan 0.000 0.434 28 D N 0.059 120.517 120.400 0.097 0.000 2.092 28 D HA -0.109 4.531 4.640 -0.000 0.000 0.193 28 D C 1.883 178.188 176.300 0.009 0.000 0.994 28 D CA 0.937 54.988 54.000 0.085 0.000 0.828 28 D CB -0.399 40.421 40.800 0.033 0.000 0.963 28 D HN 0.112 nan 8.370 nan 0.000 0.450 29 S N -0.396 115.283 115.700 -0.036 0.000 2.383 29 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 29 S C 1.910 176.491 174.600 -0.031 0.000 1.026 29 S CA 0.272 58.447 58.200 -0.042 0.000 0.981 29 S CB -0.224 62.941 63.200 -0.057 0.000 0.818 29 S HN 0.036 nan 8.310 nan 0.000 0.472 30 L N 1.363 122.568 121.223 -0.029 0.000 2.013 30 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 30 L C 2.215 179.048 176.870 -0.062 0.000 1.073 30 L CA 1.498 56.311 54.840 -0.045 0.000 0.753 30 L CB -1.065 40.962 42.059 -0.054 0.000 0.890 30 L HN 0.362 nan 8.230 nan 0.000 0.432 31 L N -0.399 120.785 121.223 -0.066 0.000 1.948 31 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 31 L C 2.203 179.044 176.870 -0.048 0.000 1.074 31 L CA 1.941 56.732 54.840 -0.082 0.000 0.753 31 L CB -1.277 40.735 42.059 -0.078 0.000 0.888 31 L HN 0.312 nan 8.230 nan 0.000 0.432 32 D N -0.218 120.169 120.400 -0.023 0.000 2.242 32 D HA -0.246 4.394 4.640 -0.000 0.000 0.190 32 D C 2.034 178.320 176.300 -0.023 0.000 1.012 32 D CA 1.663 55.654 54.000 -0.016 0.000 0.875 32 D CB -0.824 39.968 40.800 -0.014 0.000 0.922 32 D HN 0.575 nan 8.370 nan 0.000 0.448 33 G N 0.594 109.377 108.800 -0.028 0.000 2.459 33 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 33 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 33 G C 1.754 176.635 174.900 -0.031 0.000 1.183 33 G CA 1.848 46.932 45.100 -0.027 0.000 0.776 33 G HN 0.465 nan 8.290 nan 0.000 0.552 34 A N 0.203 122.997 122.820 -0.044 0.000 1.865 34 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 34 A C 2.657 180.216 177.584 -0.043 0.000 1.191 34 A CA 2.470 54.477 52.037 -0.050 0.000 0.623 34 A CB -0.925 18.030 19.000 -0.075 0.000 0.826 34 A HN 0.396 nan 8.150 nan 0.000 0.444 35 V N 0.732 120.621 119.914 -0.043 0.000 2.231 35 V HA -0.357 3.763 4.120 -0.000 0.000 0.248 35 V C 2.334 178.416 176.094 -0.019 0.000 1.054 35 V CA 2.747 65.028 62.300 -0.031 0.000 1.015 35 V CB -1.255 30.554 31.823 -0.022 0.000 0.638 35 V HN 0.786 nan 8.190 nan 0.000 0.444 36 D N 0.361 120.752 120.400 -0.016 0.000 2.106 36 D HA -0.222 4.418 4.640 -0.000 0.000 0.191 36 D C 2.081 178.375 176.300 -0.012 0.000 0.997 36 D CA 1.910 55.903 54.000 -0.011 0.000 0.834 36 D CB -0.289 40.504 40.800 -0.011 0.000 0.956 36 D HN 0.400 nan 8.370 nan 0.000 0.448 37 A N 0.416 123.227 122.820 -0.015 0.000 1.870 37 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 37 A C 2.459 180.036 177.584 -0.012 0.000 1.224 37 A CA 2.031 54.059 52.037 -0.014 0.000 0.650 37 A CB -1.337 17.653 19.000 -0.017 0.000 0.836 37 A HN 0.431 nan 8.150 nan 0.000 0.454 38 L N -0.684 120.530 121.223 -0.015 0.000 1.976 38 L HA -0.301 4.039 4.340 -0.000 0.000 0.223 38 L C 3.141 180.008 176.870 -0.006 0.000 1.081 38 L CA 2.604 57.437 54.840 -0.012 0.000 0.784 38 L CB -1.238 40.811 42.059 -0.017 0.000 0.896 38 L HN 0.776 nan 8.230 nan 0.000 0.438 39 T N -2.059 112.492 114.554 -0.005 0.000 2.612 39 T HA -0.277 4.073 4.350 -0.000 0.000 0.259 39 T C 1.938 176.638 174.700 -0.001 0.000 1.065 39 T CA 1.273 63.373 62.100 -0.001 0.000 1.167 39 T CB -0.520 68.348 68.868 -0.000 0.000 0.863 39 T HN 0.261 nan 8.240 nan 0.000 0.407 40 R N 0.387 120.885 120.500 -0.002 0.000 2.091 40 R HA -0.061 4.279 4.340 -0.000 0.000 0.238 40 R C 2.289 178.588 176.300 -0.002 0.000 1.136 40 R CA 1.653 57.752 56.100 -0.002 0.000 0.959 40 R CB -0.273 30.025 30.300 -0.002 0.000 0.856 40 R HN 0.445 nan 8.270 nan 0.000 0.437 41 I N -0.561 120.007 120.570 -0.003 0.000 2.512 41 I HA 0.051 4.221 4.170 -0.000 0.000 0.247 41 I C 2.241 178.357 176.117 -0.001 0.000 1.094 41 I CA 1.348 62.647 61.300 -0.002 0.000 1.427 41 I CB -1.233 36.765 38.000 -0.004 0.000 1.149 41 I HN 0.360 nan 8.210 nan 0.000 0.438 42 G N -0.414 108.385 108.800 -0.002 0.000 2.985 42 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.209 42 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.209 42 G C 0.802 175.703 174.900 0.002 0.000 1.165 42 G CA 0.115 45.215 45.100 -0.000 0.000 0.776 42 G HN 0.367 nan 8.290 nan 0.000 0.541 43 Q N -1.543 118.257 119.800 0.001 0.000 2.489 43 Q HA -0.165 4.175 4.340 -0.000 0.000 0.259 43 Q C 0.377 176.380 176.000 0.004 0.000 0.934 43 Q CA 0.377 56.182 55.803 0.003 0.000 1.131 43 Q CB -2.188 26.552 28.738 0.003 0.000 1.472 43 Q HN 0.273 nan 8.270 nan 0.000 0.560 44 V N 1.324 121.241 119.914 0.005 0.000 2.572 44 V HA 0.098 4.218 4.120 -0.000 0.000 0.291 44 V C 0.877 176.977 176.094 0.009 0.000 1.039 44 V CA -0.124 62.181 62.300 0.008 0.000 1.055 44 V CB 1.203 33.031 31.823 0.009 0.000 0.969 44 V HN 0.031 nan 8.190 nan 0.000 0.482 45 K N 4.673 125.080 120.400 0.012 0.000 2.339 45 K HA 0.072 4.392 4.320 -0.000 0.000 0.286 45 K C 0.988 177.598 176.600 0.016 0.000 1.050 45 K CA -0.134 56.161 56.287 0.012 0.000 0.956 45 K CB 0.713 33.220 32.500 0.011 0.000 0.990 45 K HN 0.845 nan 8.250 nan 0.000 0.475 46 D N 1.910 122.319 120.400 0.015 0.000 2.338 46 D HA -0.114 4.526 4.640 -0.000 0.000 0.239 46 D C 0.018 176.332 176.300 0.023 0.000 1.095 46 D CA 0.211 54.221 54.000 0.017 0.000 0.888 46 D CB 0.019 40.827 40.800 0.013 0.000 0.899 46 D HN 0.565 nan 8.370 nan 0.000 0.525 47 D N -1.101 119.314 120.400 0.025 0.000 2.369 47 D HA -0.004 4.636 4.640 -0.000 0.000 0.211 47 D C 1.003 177.328 176.300 0.041 0.000 1.077 47 D CA -0.335 53.683 54.000 0.031 0.000 0.842 47 D CB -0.039 40.776 40.800 0.024 0.000 0.947 47 D HN -0.115 nan 8.370 nan 0.000 0.509 48 N N 0.347 119.072 118.700 0.043 0.000 2.299 48 N HA 0.158 4.898 4.740 -0.000 0.000 0.187 48 N C -0.064 175.500 175.510 0.092 0.000 1.099 48 N CA 0.058 53.146 53.050 0.063 0.000 0.867 48 N CB 1.130 39.645 38.487 0.046 0.000 0.974 48 N HN 0.336 nan 8.380 nan 0.000 0.477 49 I N 1.553 122.158 120.570 0.059 0.000 2.325 49 I HA 0.082 4.252 4.170 -0.000 0.000 0.291 49 I C 0.375 176.517 176.117 0.041 0.000 1.019 49 I CA -0.213 61.109 61.300 0.037 0.000 1.302 49 I CB 1.181 39.186 38.000 0.008 0.000 1.401 49 I HN -0.106 nan 8.210 nan 0.000 0.485 50 T N 4.250 118.816 114.554 0.019 0.000 2.841 50 T HA 0.648 4.998 4.350 -0.000 0.000 0.283 50 T C -0.792 173.848 174.700 -0.099 0.000 1.000 50 T CA -0.642 61.460 62.100 0.004 0.000 0.977 50 T CB 1.786 70.715 68.868 0.102 0.000 0.979 50 T HN 0.182 nan 8.240 nan 0.000 0.446 51 V N 4.212 124.083 119.914 -0.072 0.000 2.409 51 V HA 0.551 4.671 4.120 -0.000 0.000 0.291 51 V C -0.452 175.562 176.094 -0.134 0.000 1.020 51 V CA -0.698 61.511 62.300 -0.152 0.000 0.848 51 V CB 1.743 33.485 31.823 -0.135 0.000 0.990 51 V HN 0.905 nan 8.190 nan 0.000 0.430 52 V N 4.412 124.197 119.914 -0.215 0.000 2.350 52 V HA 0.369 4.489 4.120 -0.000 0.000 0.285 52 V C -0.839 175.165 176.094 -0.151 0.000 1.014 52 V CA -0.798 61.437 62.300 -0.109 0.000 0.831 52 V CB 1.290 33.062 31.823 -0.085 0.000 1.000 52 V HN 0.900 nan 8.190 nan 0.000 0.433 53 W N 5.238 126.531 121.300 -0.011 0.000 2.437 53 W HA 0.521 5.181 4.660 -0.000 0.000 0.312 53 W C 0.323 176.848 176.519 0.009 0.000 1.242 53 W CA -0.467 56.879 57.345 0.001 0.000 1.340 53 W CB 0.949 30.414 29.460 0.008 0.000 1.327 53 W HN 0.531 nan 8.180 nan 0.000 0.476 54 V N 3.209 123.235 119.914 0.187 0.000 2.834 54 V HA 0.506 4.626 4.120 -0.000 0.000 0.313 54 V C -1.447 174.764 176.094 0.195 0.000 1.060 54 V CA -2.262 60.129 62.300 0.152 0.000 0.989 54 V CB 1.564 33.435 31.823 0.081 0.000 1.041 54 V HN 0.287 nan 8.190 nan 0.000 0.459 55 P HA 0.071 nan 4.420 nan 0.000 0.212 55 P C 0.739 178.174 177.300 0.225 0.000 1.180 55 P CA 1.569 64.770 63.100 0.167 0.000 0.906 55 P CB 0.000 31.771 31.700 0.117 0.000 0.782 56 G N -1.757 107.180 108.800 0.228 0.000 2.491 56 G HA2 0.444 4.404 3.960 -0.000 0.000 0.327 56 G HA3 0.444 4.404 3.960 -0.000 0.000 0.327 56 G C 0.943 175.973 174.900 0.217 0.000 1.189 56 G CA 0.125 45.402 45.100 0.295 0.000 0.956 56 G HN 0.198 nan 8.290 nan 0.000 0.491 57 A N -0.372 122.561 122.820 0.189 0.000 2.066 57 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 57 A C 1.855 179.511 177.584 0.121 0.000 1.157 57 A CA 1.223 53.319 52.037 0.098 0.000 0.670 57 A CB -0.564 18.456 19.000 0.034 0.000 0.804 57 A HN 0.748 nan 8.150 nan 0.000 0.453 58 Y N 1.496 121.822 120.300 0.045 0.000 2.333 58 Y HA -0.167 4.383 4.550 0.000 0.000 0.290 58 Y C 1.926 177.847 175.900 0.035 0.000 1.144 58 Y CA 1.824 59.943 58.100 0.033 0.000 1.228 58 Y CB 0.134 38.625 38.460 0.052 0.000 0.985 58 Y HN 0.437 nan 8.280 nan 0.000 0.542 59 E N -0.137 120.085 120.200 0.037 0.000 2.299 59 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 59 E C 2.363 178.923 176.600 -0.066 0.000 0.998 59 E CA 0.466 56.843 56.400 -0.038 0.000 0.851 59 E CB -0.596 29.137 29.700 0.055 0.000 0.795 59 E HN 0.501 nan 8.360 nan 0.000 0.492 60 L N 1.059 122.255 121.223 -0.045 0.000 2.054 60 L HA -0.239 4.101 4.340 -0.000 0.000 0.220 60 L C -0.439 176.388 176.870 -0.071 0.000 1.081 60 L CA 2.100 56.905 54.840 -0.059 0.000 0.780 60 L CB -2.009 40.014 42.059 -0.060 0.000 0.893 60 L HN 0.150 nan 8.230 nan 0.000 0.438 61 P HA -0.218 nan 4.420 nan 0.000 0.208 61 P C 2.010 179.266 177.300 -0.074 0.000 1.195 61 P CA 1.257 64.308 63.100 -0.083 0.000 0.927 61 P CB -0.040 31.587 31.700 -0.120 0.000 0.778 62 L N -1.009 120.159 121.223 -0.092 0.000 2.030 62 L HA -0.340 4.000 4.340 -0.000 0.000 0.222 62 L C 2.240 179.087 176.870 -0.037 0.000 1.082 62 L CA 2.455 57.259 54.840 -0.060 0.000 0.785 62 L CB -1.143 40.881 42.059 -0.059 0.000 0.895 62 L HN -0.018 nan 8.230 nan 0.000 0.439 63 A N -0.559 122.238 122.820 -0.039 0.000 1.865 63 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 63 A C 2.319 179.877 177.584 -0.043 0.000 1.191 63 A CA 2.826 54.844 52.037 -0.032 0.000 0.623 63 A CB -1.163 17.816 19.000 -0.035 0.000 0.826 63 A HN 0.629 nan 8.150 nan 0.000 0.444 64 T N -1.899 112.621 114.554 -0.055 0.000 2.867 64 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 64 T C 1.733 176.416 174.700 -0.028 0.000 1.057 64 T CA 1.679 63.744 62.100 -0.058 0.000 1.136 64 T CB -0.353 68.478 68.868 -0.063 0.000 0.874 64 T HN 0.638 nan 8.240 nan 0.000 0.466 65 E N 1.348 121.535 120.200 -0.022 0.000 2.023 65 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 65 E C 2.534 179.139 176.600 0.009 0.000 1.003 65 E CA 1.262 57.657 56.400 -0.008 0.000 0.809 65 E CB -0.661 29.029 29.700 -0.015 0.000 0.755 65 E HN 0.633 nan 8.360 nan 0.000 0.449 66 A N 1.433 124.258 122.820 0.009 0.000 1.884 66 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 66 A C 2.308 179.927 177.584 0.058 0.000 1.197 66 A CA 1.981 54.035 52.037 0.028 0.000 0.637 66 A CB -1.052 17.963 19.000 0.025 0.000 0.827 66 A HN 0.390 nan 8.150 nan 0.000 0.450 67 L N -1.262 119.995 121.223 0.057 0.000 2.079 67 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 67 L C 3.082 180.065 176.870 0.189 0.000 1.081 67 L CA 1.241 56.159 54.840 0.131 0.000 0.752 67 L CB -0.681 41.346 42.059 -0.052 0.000 0.896 67 L HN 0.499 nan 8.230 nan 0.000 0.433 68 A N -0.296 122.579 122.820 0.092 0.000 1.897 68 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 68 A C 2.308 179.931 177.584 0.065 0.000 1.181 68 A CA 1.000 53.087 52.037 0.083 0.000 0.620 68 A CB -0.197 18.828 19.000 0.041 0.000 0.821 68 A HN 0.190 nan 8.150 nan 0.000 0.443 69 K N 0.325 120.753 120.400 0.048 0.000 2.147 69 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 69 K C 2.255 178.875 176.600 0.032 0.000 1.049 69 K CA 1.329 57.635 56.287 0.032 0.000 0.936 69 K CB -0.648 31.866 32.500 0.023 0.000 0.722 69 K HN 0.509 nan 8.250 nan 0.000 0.446 70 S N 0.115 115.846 115.700 0.052 0.000 2.402 70 S HA -0.167 4.303 4.470 -0.000 0.000 0.233 70 S C 1.659 176.256 174.600 -0.005 0.000 1.030 70 S CA 2.062 60.282 58.200 0.034 0.000 1.003 70 S CB -0.431 62.816 63.200 0.078 0.000 0.813 70 S HN 0.555 nan 8.310 nan 0.000 0.477 71 G N 0.000 108.809 108.800 0.013 0.000 2.220 71 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.269 71 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.269 71 G C 1.045 175.895 174.900 -0.083 0.000 0.977 71 G CA 1.262 46.353 45.100 -0.015 0.000 0.634 71 G HN 1.154 nan 8.290 nan 0.000 0.539 72 K N -1.080 119.201 120.400 -0.199 0.000 2.280 72 K HA 0.339 4.659 4.320 -0.000 0.000 0.202 72 K C 0.817 177.068 176.600 -0.581 0.000 1.047 72 K CA 1.583 57.590 56.287 -0.466 0.000 0.942 72 K CB -0.331 31.732 32.500 -0.728 0.000 0.739 72 K HN 0.754 nan 8.250 nan 0.000 0.457 73 Y N -0.616 119.680 120.300 -0.008 0.000 2.468 73 Y HA 0.335 4.885 4.550 0.000 0.000 0.342 73 Y C 0.681 176.576 175.900 -0.009 0.000 1.021 73 Y CA -1.497 56.597 58.100 -0.010 0.000 1.079 73 Y CB 2.200 40.651 38.460 -0.013 0.000 1.226 73 Y HN 0.018 nan 8.280 nan 0.000 0.460 74 D N 1.065 121.555 120.400 0.150 0.000 2.333 74 D HA 0.306 4.946 4.640 -0.000 0.000 0.208 74 D C 0.051 176.390 176.300 0.065 0.000 0.984 74 D CA 0.764 54.810 54.000 0.077 0.000 0.873 74 D CB 0.596 41.427 40.800 0.051 0.000 0.935 74 D HN 0.534 nan 8.370 nan 0.000 0.521 75 A N -0.033 122.833 122.820 0.075 0.000 2.590 75 A HA 0.470 4.790 4.320 -0.000 0.000 0.294 75 A C -1.552 176.027 177.584 -0.009 0.000 1.046 75 A CA -0.602 51.453 52.037 0.030 0.000 0.684 75 A CB 1.283 20.292 19.000 0.014 0.000 1.279 75 A HN -0.113 nan 8.150 nan 0.000 0.415 76 V N 1.244 121.136 119.914 -0.038 0.000 2.487 76 V HA 0.535 4.655 4.120 -0.000 0.000 0.298 76 V C -0.305 175.741 176.094 -0.080 0.000 1.028 76 V CA -0.660 61.583 62.300 -0.095 0.000 0.860 76 V CB 1.616 33.377 31.823 -0.104 0.000 0.991 76 V HN 0.761 nan 8.190 nan 0.000 0.427 77 V N 4.055 123.905 119.914 -0.106 0.000 2.383 77 V HA 0.659 4.779 4.120 -0.000 0.000 0.275 77 V C 0.579 176.593 176.094 -0.134 0.000 1.036 77 V CA -0.367 61.873 62.300 -0.101 0.000 0.889 77 V CB 1.473 33.235 31.823 -0.102 0.000 0.985 77 V HN 0.984 nan 8.190 nan 0.000 0.459 78 A N 6.627 129.371 122.820 -0.127 0.000 2.253 78 A HA 0.772 5.092 4.320 -0.000 0.000 0.316 78 A C -0.907 176.551 177.584 -0.210 0.000 1.327 78 A CA -0.360 51.581 52.037 -0.159 0.000 0.917 78 A CB 0.188 19.113 19.000 -0.126 0.000 1.162 78 A HN 0.606 nan 8.150 nan 0.000 0.535 79 L N 2.303 123.399 121.223 -0.211 0.000 2.322 79 L HA 0.880 5.220 4.340 -0.000 0.000 0.281 79 L C 0.583 177.342 176.870 -0.184 0.000 1.014 79 L CA 0.180 54.895 54.840 -0.209 0.000 0.815 79 L CB 1.547 43.483 42.059 -0.204 0.000 1.247 79 L HN 0.951 nan 8.230 nan 0.000 0.421 80 G N 0.962 109.658 108.800 -0.173 0.000 2.466 80 G HA2 0.510 4.470 3.960 -0.000 0.000 0.291 80 G HA3 0.510 4.470 3.960 -0.000 0.000 0.291 80 G C -1.597 173.239 174.900 -0.107 0.000 1.460 80 G CA -0.459 44.573 45.100 -0.113 0.000 0.791 80 G HN 0.370 nan 8.290 nan 0.000 0.505 81 T N -0.119 114.397 114.554 -0.064 0.000 2.861 81 T HA 0.614 4.964 4.350 -0.000 0.000 0.287 81 T C -0.831 173.826 174.700 -0.071 0.000 1.003 81 T CA -0.342 61.726 62.100 -0.053 0.000 0.977 81 T CB 1.768 70.624 68.868 -0.020 0.000 0.996 81 T HN 0.682 nan 8.240 nan 0.000 0.448 82 V N 5.161 125.061 119.914 -0.024 0.000 2.398 82 V HA 0.457 4.577 4.120 -0.000 0.000 0.282 82 V C -0.304 175.897 176.094 0.178 0.000 1.014 82 V CA -0.742 61.565 62.300 0.012 0.000 0.838 82 V CB 1.010 32.807 31.823 -0.044 0.000 1.018 82 V HN 0.784 nan 8.190 nan 0.000 0.432 83 I N 3.842 124.476 120.570 0.108 0.000 2.396 83 I HA 0.470 4.640 4.170 -0.000 0.000 0.292 83 I C 0.729 176.922 176.117 0.127 0.000 0.999 83 I CA -0.554 60.805 61.300 0.099 0.000 1.310 83 I CB 1.226 39.226 38.000 0.000 0.000 1.404 83 I HN 0.556 nan 8.210 nan 0.000 0.496 84 R N 3.987 124.391 120.500 -0.160 0.000 2.489 84 R HA 0.336 4.676 4.340 -0.000 0.000 0.287 84 R C 0.192 176.412 176.300 -0.134 0.000 1.053 84 R CA 0.123 55.975 56.100 -0.412 0.000 1.036 84 R CB 0.650 30.387 30.300 -0.937 0.000 0.966 84 R HN 0.883 nan 8.270 nan 0.000 0.432 85 G N 1.412 110.203 108.800 -0.016 0.000 2.857 85 G HA2 0.308 4.268 3.960 -0.000 0.000 0.217 85 G HA3 0.308 4.268 3.960 -0.000 0.000 0.217 85 G C 0.576 175.476 174.900 -0.001 0.000 1.357 85 G CA -0.283 44.825 45.100 0.014 0.000 1.033 85 G HN 0.681 nan 8.290 nan 0.000 0.571 86 G N -1.172 107.640 108.800 0.019 0.000 2.511 86 G HA2 0.265 4.225 3.960 -0.000 0.000 0.217 86 G HA3 0.265 4.225 3.960 -0.000 0.000 0.217 86 G C 0.964 175.884 174.900 0.032 0.000 1.133 86 G CA 1.684 46.792 45.100 0.013 0.000 0.792 86 G HN 0.953 nan 8.290 nan 0.000 0.539 87 T N -3.768 110.827 114.554 0.068 0.000 2.938 87 T HA 0.631 4.981 4.350 -0.000 0.000 0.285 87 T C 0.988 175.770 174.700 0.136 0.000 1.028 87 T CA 0.063 62.222 62.100 0.099 0.000 1.005 87 T CB 1.952 70.891 68.868 0.118 0.000 1.157 87 T HN 0.194 nan 8.240 nan 0.000 0.550 88 A N -0.573 122.335 122.820 0.148 0.000 2.327 88 A HA 0.112 4.432 4.320 -0.000 0.000 0.228 88 A C 1.780 179.453 177.584 0.148 0.000 1.275 88 A CA 0.164 52.268 52.037 0.112 0.000 0.875 88 A CB -1.433 17.603 19.000 0.059 0.000 0.925 88 A HN 1.047 nan 8.150 nan 0.000 0.493 89 H N -0.735 118.431 119.070 0.161 0.000 2.352 89 H HA -0.230 4.326 4.556 -0.000 0.000 0.299 89 H C 1.746 177.148 175.328 0.122 0.000 1.097 89 H CA 2.172 58.329 56.048 0.181 0.000 1.311 89 H CB -0.229 29.614 29.762 0.135 0.000 1.377 89 H HN 0.613 nan 8.280 nan 0.000 0.504 90 F N 1.939 121.893 119.950 0.008 0.000 2.087 90 F HA -0.276 4.251 4.527 0.000 0.000 0.299 90 F C 2.449 178.155 175.800 -0.157 0.000 1.100 90 F CA 2.229 60.187 58.000 -0.070 0.000 1.226 90 F CB -0.338 38.642 39.000 -0.033 0.000 0.983 90 F HN 0.162 nan 8.300 nan 0.000 0.479 91 E N -0.507 119.556 120.200 -0.228 0.000 2.058 91 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 91 E C 1.972 178.259 176.600 -0.522 0.000 0.997 91 E CA 2.147 58.266 56.400 -0.469 0.000 0.801 91 E CB -0.522 28.819 29.700 -0.598 0.000 0.746 91 E HN 0.636 nan 8.360 nan 0.000 0.450 92 Y N -1.102 119.086 120.300 -0.188 0.000 2.395 92 Y HA -0.029 4.521 4.550 -0.000 0.000 0.293 92 Y C 2.097 177.891 175.900 -0.177 0.000 1.123 92 Y CA 0.407 58.411 58.100 -0.161 0.000 1.227 92 Y CB -0.452 37.919 38.460 -0.148 0.000 1.012 92 Y HN -0.067 nan 8.280 nan 0.000 0.552 93 V N -0.001 119.794 119.914 -0.197 0.000 2.229 93 V HA -0.292 3.828 4.120 -0.000 0.000 0.243 93 V C 2.558 178.612 176.094 -0.067 0.000 1.042 93 V CA 1.937 64.160 62.300 -0.127 0.000 1.000 93 V CB -1.395 30.278 31.823 -0.250 0.000 0.637 93 V HN 0.391 nan 8.190 nan 0.000 0.446 94 A N 0.309 122.968 122.820 -0.268 0.000 2.024 94 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 94 A C 2.293 179.818 177.584 -0.099 0.000 1.164 94 A CA 2.037 53.940 52.037 -0.223 0.000 0.643 94 A CB -1.122 17.573 19.000 -0.510 0.000 0.806 94 A HN 0.572 nan 8.150 nan 0.000 0.451 95 G N -0.580 108.149 108.800 -0.118 0.000 2.454 95 G HA2 0.111 4.071 3.960 -0.000 0.000 0.214 95 G HA3 0.111 4.071 3.960 -0.000 0.000 0.214 95 G C 1.517 176.434 174.900 0.028 0.000 1.217 95 G CA 0.932 46.005 45.100 -0.045 0.000 0.799 95 G HN 0.722 nan 8.290 nan 0.000 0.538 96 G N 0.542 109.403 108.800 0.102 0.000 2.586 96 G HA2 0.161 4.121 3.960 -0.000 0.000 0.215 96 G HA3 0.161 4.121 3.960 -0.000 0.000 0.215 96 G C 1.622 176.552 174.900 0.050 0.000 1.128 96 G CA 1.495 46.673 45.100 0.131 0.000 0.774 96 G HN 0.681 nan 8.290 nan 0.000 0.543 97 A N 0.195 123.058 122.820 0.071 0.000 1.920 97 A HA 0.255 4.575 4.320 -0.000 0.000 0.209 97 A C 2.513 180.185 177.584 0.146 0.000 1.229 97 A CA 1.530 53.609 52.037 0.070 0.000 0.671 97 A CB -0.643 18.408 19.000 0.085 0.000 0.886 97 A HN 0.363 nan 8.150 nan 0.000 0.461 98 S N 0.673 116.469 115.700 0.160 0.000 2.359 98 S HA -0.240 4.230 4.470 -0.000 0.000 0.224 98 S C 1.756 176.327 174.600 -0.048 0.000 1.035 98 S CA 2.134 60.352 58.200 0.031 0.000 1.018 98 S CB -0.643 62.427 63.200 -0.216 0.000 0.876 98 S HN 0.702 nan 8.310 nan 0.000 0.448 99 N N 0.349 119.027 118.700 -0.037 0.000 2.171 99 N HA 0.080 4.820 4.740 -0.000 0.000 0.184 99 N C 2.050 177.547 175.510 -0.022 0.000 1.021 99 N CA 0.759 53.785 53.050 -0.039 0.000 0.854 99 N CB -0.602 37.870 38.487 -0.025 0.000 0.994 99 N HN 0.496 nan 8.380 nan 0.000 0.426 100 G N 1.743 110.533 108.800 -0.017 0.000 2.514 100 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 100 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 100 G C 1.433 176.322 174.900 -0.017 0.000 1.198 100 G CA 0.687 45.766 45.100 -0.034 0.000 0.780 100 G HN 0.126 nan 8.290 nan 0.000 0.565 101 L N 0.703 121.935 121.223 0.014 0.000 2.012 101 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 101 L C 3.479 180.362 176.870 0.023 0.000 1.073 101 L CA 1.177 56.039 54.840 0.037 0.000 0.748 101 L CB -0.520 41.613 42.059 0.123 0.000 0.891 101 L HN 0.330 nan 8.230 nan 0.000 0.431 102 A N -0.957 121.866 122.820 0.004 0.000 1.908 102 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 102 A C 2.538 180.111 177.584 -0.018 0.000 1.181 102 A CA 2.206 54.230 52.037 -0.022 0.000 0.627 102 A CB -0.748 18.213 19.000 -0.065 0.000 0.818 102 A HN 0.396 nan 8.150 nan 0.000 0.445 103 S N -0.712 114.977 115.700 -0.018 0.000 2.343 103 S HA -0.144 4.326 4.470 -0.000 0.000 0.219 103 S C 1.943 176.536 174.600 -0.011 0.000 1.033 103 S CA 1.646 59.836 58.200 -0.016 0.000 1.014 103 S CB -0.625 62.564 63.200 -0.017 0.000 0.915 103 S HN 0.328 nan 8.310 nan 0.000 0.435 104 V N 2.484 122.392 119.914 -0.010 0.000 2.250 104 V HA -0.298 3.822 4.120 -0.000 0.000 0.253 104 V C 2.843 178.936 176.094 -0.002 0.000 1.065 104 V CA 2.192 64.488 62.300 -0.007 0.000 1.039 104 V CB -1.493 30.324 31.823 -0.010 0.000 0.647 104 V HN 0.648 nan 8.190 nan 0.000 0.446 105 A N -0.814 122.006 122.820 0.000 0.000 1.883 105 A HA -0.357 3.963 4.320 -0.000 0.000 0.217 105 A C 2.273 179.857 177.584 0.000 0.000 1.186 105 A CA 2.410 54.449 52.037 0.003 0.000 0.624 105 A CB -0.670 18.333 19.000 0.005 0.000 0.822 105 A HN 0.668 nan 8.150 nan 0.000 0.444 106 Q N -0.798 119.000 119.800 -0.004 0.000 2.170 106 Q HA -0.230 4.110 4.340 -0.000 0.000 0.203 106 Q C 1.014 177.012 176.000 -0.004 0.000 0.976 106 Q CA 1.922 57.721 55.803 -0.006 0.000 0.858 106 Q CB -0.123 28.608 28.738 -0.010 0.000 0.907 106 Q HN 0.635 nan 8.270 nan 0.000 0.433 107 D N -0.319 120.079 120.400 -0.003 0.000 2.201 107 D HA -0.080 4.560 4.640 -0.000 0.000 0.209 107 D C 1.975 178.276 176.300 0.002 0.000 0.961 107 D CA 1.447 55.447 54.000 -0.002 0.000 0.861 107 D CB -0.193 40.606 40.800 -0.002 0.000 0.997 107 D HN 0.336 nan 8.370 nan 0.000 0.486 108 S N -0.496 115.207 115.700 0.004 0.000 2.527 108 S HA 0.173 4.643 4.470 -0.000 0.000 0.222 108 S C 1.912 176.518 174.600 0.009 0.000 0.985 108 S CA 0.946 59.151 58.200 0.008 0.000 0.921 108 S CB -0.030 63.178 63.200 0.014 0.000 0.772 108 S HN 0.308 nan 8.310 nan 0.000 0.529 109 G N 0.579 109.383 108.800 0.006 0.000 2.196 109 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.268 109 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.268 109 G C 0.167 175.073 174.900 0.010 0.000 0.975 109 G CA 0.455 45.559 45.100 0.006 0.000 0.648 109 G HN 0.797 nan 8.290 nan 0.000 0.538 110 V N 2.013 121.936 119.914 0.015 0.000 2.614 110 V HA 0.399 4.519 4.120 -0.000 0.000 0.291 110 V C -1.444 174.659 176.094 0.015 0.000 1.049 110 V CA -1.348 60.964 62.300 0.020 0.000 1.038 110 V CB 1.284 33.126 31.823 0.031 0.000 0.980 110 V HN 0.112 nan 8.190 nan 0.000 0.481 111 P HA 0.231 nan 4.420 nan 0.000 0.271 111 P C -0.874 176.432 177.300 0.009 0.000 1.216 111 P CA -0.005 63.102 63.100 0.011 0.000 0.771 111 P CB 0.649 32.356 31.700 0.011 0.000 0.864 112 V N 2.872 122.794 119.914 0.013 0.000 2.487 112 V HA 0.597 4.717 4.120 -0.000 0.000 0.298 112 V C 0.182 176.297 176.094 0.035 0.000 1.028 112 V CA -0.925 61.383 62.300 0.014 0.000 0.860 112 V CB 1.557 33.392 31.823 0.019 0.000 0.991 112 V HN 0.608 nan 8.190 nan 0.000 0.427 113 A N 4.428 127.260 122.820 0.021 0.000 2.289 113 A HA 0.650 4.970 4.320 -0.000 0.000 0.298 113 A C -0.638 176.984 177.584 0.063 0.000 1.208 113 A CA -0.260 51.799 52.037 0.038 0.000 0.845 113 A CB 0.069 19.069 19.000 -0.000 0.000 1.125 113 A HN 0.797 nan 8.150 nan 0.000 0.517 114 F N 3.782 123.710 119.950 -0.037 0.000 2.567 114 F HA 0.468 4.995 4.527 -0.000 0.000 0.352 114 F C 1.072 176.851 175.800 -0.034 0.000 1.229 114 F CA -0.369 57.609 58.000 -0.037 0.000 1.228 114 F CB 0.274 39.255 39.000 -0.032 0.000 1.568 114 F HN 0.511 nan 8.300 nan 0.000 0.634 115 G N 4.794 113.399 108.800 -0.324 0.000 4.178 115 G HA2 0.431 4.391 3.960 -0.000 0.000 0.287 115 G HA3 0.431 4.391 3.960 -0.000 0.000 0.287 115 G C -1.044 173.599 174.900 -0.428 0.000 1.293 115 G CA -0.273 44.657 45.100 -0.283 0.000 1.393 115 G HN 0.330 nan 8.290 nan 0.000 0.623 116 V N 1.643 121.078 119.914 -0.799 0.000 2.357 116 V HA 0.365 4.485 4.120 -0.000 0.000 0.284 116 V C 0.379 176.277 176.094 -0.327 0.000 1.018 116 V CA -0.967 60.942 62.300 -0.651 0.000 0.841 116 V CB 1.470 32.743 31.823 -0.917 0.000 0.991 116 V HN 0.274 nan 8.190 nan 0.000 0.437 117 L N 4.753 125.887 121.223 -0.148 0.000 2.416 117 L HA 0.416 4.756 4.340 -0.000 0.000 0.272 117 L C 0.501 177.391 176.870 0.033 0.000 1.161 117 L CA 0.212 55.036 54.840 -0.028 0.000 0.845 117 L CB 1.099 43.151 42.059 -0.011 0.000 1.119 117 L HN 0.832 nan 8.230 nan 0.000 0.464 118 T N -1.470 113.151 114.554 0.112 0.000 3.226 118 T HA 0.343 4.693 4.350 -0.000 0.000 0.378 118 T C -0.039 174.807 174.700 0.244 0.000 1.380 118 T CA -0.834 61.399 62.100 0.222 0.000 1.396 118 T CB 0.617 69.620 68.868 0.225 0.000 1.044 118 T HN 0.668 nan 8.240 nan 0.000 0.586 119 T N -0.813 113.849 114.554 0.180 0.000 2.922 119 T HA 0.578 4.928 4.350 -0.000 0.000 0.281 119 T C 0.549 175.215 174.700 -0.056 0.000 1.005 119 T CA -0.821 61.315 62.100 0.060 0.000 0.982 119 T CB 1.834 70.722 68.868 0.032 0.000 1.158 119 T HN 0.137 nan 8.240 nan 0.000 0.566 120 E N 0.215 120.357 120.200 -0.097 0.000 2.340 120 E HA 0.182 4.532 4.350 -0.000 0.000 0.198 120 E C 0.801 177.332 176.600 -0.115 0.000 0.961 120 E CA 0.353 56.650 56.400 -0.170 0.000 0.905 120 E CB 0.399 30.019 29.700 -0.135 0.000 0.884 120 E HN 0.771 nan 8.360 nan 0.000 0.491 121 S N -0.714 114.948 115.700 -0.064 0.000 2.618 121 S HA 0.384 4.854 4.470 -0.000 0.000 0.277 121 S C 0.750 175.336 174.600 -0.024 0.000 1.138 121 S CA -0.701 57.472 58.200 -0.045 0.000 0.844 121 S CB 0.990 64.167 63.200 -0.038 0.000 1.127 121 S HN -0.147 nan 8.310 nan 0.000 0.474 122 I N 1.197 121.753 120.570 -0.023 0.000 2.286 122 I HA -0.065 4.105 4.170 -0.000 0.000 0.248 122 I C 2.663 178.783 176.117 0.004 0.000 1.115 122 I CA 1.774 63.066 61.300 -0.013 0.000 1.392 122 I CB -0.860 37.118 38.000 -0.036 0.000 1.065 122 I HN 0.958 nan 8.210 nan 0.000 0.418 123 E N 1.243 121.441 120.200 -0.003 0.000 2.065 123 E HA -0.308 4.042 4.350 -0.000 0.000 0.201 123 E C 2.153 178.762 176.600 0.014 0.000 1.016 123 E CA 2.015 58.419 56.400 0.006 0.000 0.818 123 E CB -0.333 29.365 29.700 -0.003 0.000 0.749 123 E HN 0.571 nan 8.360 nan 0.000 0.453 124 Q N -0.398 119.407 119.800 0.007 0.000 2.084 124 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 124 Q C 2.295 178.309 176.000 0.023 0.000 0.978 124 Q CA 1.466 57.276 55.803 0.012 0.000 0.844 124 Q CB -0.294 28.446 28.738 0.005 0.000 0.898 124 Q HN 0.458 nan 8.270 nan 0.000 0.426 125 A N 1.293 124.129 122.820 0.027 0.000 1.908 125 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 125 A C 2.019 179.632 177.584 0.049 0.000 1.181 125 A CA 1.279 53.339 52.037 0.038 0.000 0.627 125 A CB -0.642 18.384 19.000 0.042 0.000 0.818 125 A HN 0.305 nan 8.150 nan 0.000 0.445 126 I N -0.064 120.544 120.570 0.063 0.000 2.335 126 I HA -0.233 3.937 4.170 -0.000 0.000 0.251 126 I C 2.151 178.296 176.117 0.048 0.000 1.129 126 I CA 1.557 62.903 61.300 0.076 0.000 1.402 126 I CB -1.547 36.508 38.000 0.091 0.000 1.069 126 I HN 0.480 nan 8.210 nan 0.000 0.424 127 E N 0.835 121.056 120.200 0.035 0.000 2.150 127 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 127 E C 1.964 178.576 176.600 0.021 0.000 0.985 127 E CA 0.791 57.206 56.400 0.025 0.000 0.814 127 E CB 0.024 29.736 29.700 0.020 0.000 0.752 127 E HN 0.478 nan 8.360 nan 0.000 0.466 128 R N -0.448 120.065 120.500 0.021 0.000 2.362 128 R HA 0.219 4.559 4.340 -0.000 0.000 0.227 128 R C 0.849 177.154 176.300 0.009 0.000 0.905 128 R CA 0.237 56.346 56.100 0.015 0.000 1.067 128 R CB 0.809 31.119 30.300 0.017 0.000 1.078 128 R HN -0.071 nan 8.270 nan 0.000 0.516 129 A N 0.612 123.440 122.820 0.015 0.000 2.684 129 A HA 0.448 4.768 4.320 -0.000 0.000 0.288 129 A C 0.754 178.339 177.584 0.001 0.000 1.337 129 A CA 0.197 52.238 52.037 0.007 0.000 0.946 129 A CB 0.060 19.073 19.000 0.022 0.000 1.093 129 A HN 0.297 nan 8.150 nan 0.000 0.543 130 G N -0.646 108.156 108.800 0.002 0.000 2.245 130 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.130 130 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.130 130 G C 0.225 175.127 174.900 0.004 0.000 1.040 130 G CA 0.555 45.654 45.100 -0.002 0.000 0.713 130 G HN 1.385 nan 8.290 nan 0.000 0.488 131 T N -3.279 111.280 114.554 0.009 0.000 2.442 131 T HA 0.519 4.869 4.350 -0.000 0.000 0.196 131 T C 1.551 176.257 174.700 0.010 0.000 0.744 131 T CA 0.627 62.734 62.100 0.011 0.000 1.320 131 T CB 0.420 69.299 68.868 0.018 0.000 1.899 131 T HN 0.059 nan 8.240 nan 0.000 0.464 132 K N 1.363 121.770 120.400 0.011 0.000 2.077 132 K HA -0.073 4.247 4.320 -0.000 0.000 0.213 132 K C 1.795 178.401 176.600 0.009 0.000 1.051 132 K CA 1.843 58.136 56.287 0.010 0.000 0.929 132 K CB -0.614 31.893 32.500 0.010 0.000 0.715 132 K HN 0.605 nan 8.250 nan 0.000 0.451 133 A N 1.062 123.889 122.820 0.010 0.000 2.797 133 A HA 0.428 4.748 4.320 -0.000 0.000 0.287 133 A C 0.667 178.256 177.584 0.008 0.000 1.369 133 A CA 0.325 52.368 52.037 0.010 0.000 0.968 133 A CB -0.638 18.370 19.000 0.013 0.000 1.069 133 A HN 0.438 nan 8.150 nan 0.000 0.571 134 G N 0.395 109.198 108.800 0.006 0.000 2.598 134 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 134 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 134 G C -0.257 174.644 174.900 0.001 0.000 1.302 134 G CA 0.020 45.122 45.100 0.003 0.000 0.903 134 G HN 0.820 nan 8.290 nan 0.000 0.575 135 N N 0.420 119.117 118.700 -0.004 0.000 2.617 135 N HA 0.268 5.008 4.740 -0.000 0.000 0.263 135 N C 1.112 176.612 175.510 -0.016 0.000 1.074 135 N CA -0.495 52.549 53.050 -0.010 0.000 0.841 135 N CB 1.147 39.626 38.487 -0.013 0.000 1.221 135 N HN 0.558 nan 8.380 nan 0.000 0.529 136 K N 1.052 121.442 120.400 -0.017 0.000 2.281 136 K HA -0.093 4.227 4.320 -0.000 0.000 0.203 136 K C 1.472 178.047 176.600 -0.041 0.000 1.046 136 K CA 1.125 57.398 56.287 -0.023 0.000 0.938 136 K CB 0.089 32.573 32.500 -0.027 0.000 0.737 136 K HN 0.608 nan 8.250 nan 0.000 0.458 137 G N 1.133 109.905 108.800 -0.047 0.000 2.484 137 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.215 137 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.215 137 G C 1.604 176.474 174.900 -0.048 0.000 1.219 137 G CA 1.032 46.095 45.100 -0.060 0.000 0.791 137 G HN 0.360 nan 8.290 nan 0.000 0.550 138 A N 0.461 123.260 122.820 -0.035 0.000 1.978 138 A HA -0.050 4.270 4.320 -0.000 0.000 0.220 138 A C 2.169 179.740 177.584 -0.021 0.000 1.170 138 A CA 2.118 54.139 52.037 -0.027 0.000 0.636 138 A CB -0.426 18.563 19.000 -0.020 0.000 0.810 138 A HN 0.558 nan 8.150 nan 0.000 0.448 139 E N -0.117 120.072 120.200 -0.018 0.000 2.072 139 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 139 E C 2.126 178.720 176.600 -0.009 0.000 0.982 139 E CA 0.916 57.311 56.400 -0.009 0.000 0.803 139 E CB -0.259 29.439 29.700 -0.002 0.000 0.755 139 E HN 0.514 nan 8.360 nan 0.000 0.453 140 A N 1.386 124.195 122.820 -0.020 0.000 1.902 140 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 140 A C 2.424 179.993 177.584 -0.025 0.000 1.181 140 A CA 1.768 53.792 52.037 -0.021 0.000 0.623 140 A CB -0.810 18.160 19.000 -0.050 0.000 0.818 140 A HN 0.422 nan 8.150 nan 0.000 0.443 141 A N -0.619 122.180 122.820 -0.034 0.000 1.883 141 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 141 A C 2.045 179.618 177.584 -0.019 0.000 1.186 141 A CA 1.829 53.846 52.037 -0.033 0.000 0.624 141 A CB -0.566 18.412 19.000 -0.037 0.000 0.822 141 A HN 0.402 nan 8.150 nan 0.000 0.444 142 L N 0.344 121.559 121.223 -0.013 0.000 2.027 142 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 142 L C 2.996 179.864 176.870 -0.003 0.000 1.074 142 L CA 2.584 57.420 54.840 -0.007 0.000 0.745 142 L CB -1.294 40.762 42.059 -0.005 0.000 0.898 142 L HN 0.658 nan 8.230 nan 0.000 0.433 143 T N -3.593 110.961 114.554 0.000 0.000 2.881 143 T HA -0.122 4.228 4.350 -0.000 0.000 0.270 143 T C 1.882 176.585 174.700 0.005 0.000 1.068 143 T CA 0.936 63.039 62.100 0.006 0.000 1.131 143 T CB -0.504 68.372 68.868 0.014 0.000 0.871 143 T HN 0.251 nan 8.240 nan 0.000 0.479 144 A N 2.196 125.016 122.820 -0.001 0.000 1.841 144 A HA 0.145 4.465 4.320 -0.000 0.000 0.214 144 A C 2.421 180.006 177.584 0.001 0.000 1.195 144 A CA 1.420 53.456 52.037 -0.002 0.000 0.611 144 A CB -1.004 17.989 19.000 -0.013 0.000 0.835 144 A HN 0.507 nan 8.150 nan 0.000 0.443 145 L N -0.750 120.472 121.223 -0.001 0.000 1.971 145 L HA -0.284 4.056 4.340 -0.000 0.000 0.215 145 L C 2.733 179.605 176.870 0.003 0.000 1.072 145 L CA 2.188 57.029 54.840 0.002 0.000 0.758 145 L CB -0.752 41.307 42.059 -0.000 0.000 0.889 145 L HN 0.622 nan 8.230 nan 0.000 0.433 146 E N -0.258 119.944 120.200 0.002 0.000 2.097 146 E HA -0.279 4.071 4.350 -0.000 0.000 0.196 146 E C 2.358 178.960 176.600 0.004 0.000 1.000 146 E CA 1.395 57.797 56.400 0.003 0.000 0.804 146 E CB 0.062 29.764 29.700 0.003 0.000 0.740 146 E HN 0.291 nan 8.360 nan 0.000 0.454 147 M N 0.420 120.023 119.600 0.005 0.000 2.080 147 M HA -0.163 4.317 4.480 -0.000 0.000 0.260 147 M C 2.340 178.644 176.300 0.006 0.000 1.068 147 M CA 1.268 56.571 55.300 0.006 0.000 1.109 147 M CB -0.859 31.745 32.600 0.007 0.000 1.342 147 M HN 0.252 nan 8.290 nan 0.000 0.405 148 I N 0.647 121.221 120.570 0.007 0.000 2.113 148 I HA -0.405 3.765 4.170 -0.000 0.000 0.242 148 I C 2.005 178.126 176.117 0.007 0.000 1.064 148 I CA 1.518 62.824 61.300 0.009 0.000 1.320 148 I CB -0.718 37.289 38.000 0.011 0.000 1.028 148 I HN 0.334 nan 8.210 nan 0.000 0.406 149 N N 0.426 119.130 118.700 0.005 0.000 2.142 149 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 149 N C 1.850 177.362 175.510 0.003 0.000 1.023 149 N CA 1.095 54.148 53.050 0.004 0.000 0.852 149 N CB -0.692 37.797 38.487 0.003 0.000 0.998 149 N HN 0.163 nan 8.380 nan 0.000 0.424 150 V N 1.446 121.362 119.914 0.003 0.000 2.332 150 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 150 V C 2.302 178.397 176.094 0.002 0.000 1.055 150 V CA 1.301 63.603 62.300 0.002 0.000 1.038 150 V CB -0.522 31.302 31.823 0.002 0.000 0.651 150 V HN 0.243 nan 8.190 nan 0.000 0.450 151 L N -0.395 120.830 121.223 0.003 0.000 2.007 151 L HA -0.163 4.177 4.340 -0.000 0.000 0.205 151 L C 2.591 179.463 176.870 0.003 0.000 1.073 151 L CA 1.937 56.779 54.840 0.003 0.000 0.744 151 L CB -0.677 41.385 42.059 0.005 0.000 0.898 151 L HN 0.253 nan 8.230 nan 0.000 0.435 152 K N 0.763 121.165 120.400 0.003 0.000 2.189 152 K HA -0.234 4.086 4.320 -0.000 0.000 0.207 152 K C 1.426 178.027 176.600 0.002 0.000 1.046 152 K CA 1.571 57.860 56.287 0.003 0.000 0.928 152 K CB -0.140 32.362 32.500 0.003 0.000 0.720 152 K HN 0.320 nan 8.250 nan 0.000 0.458 153 A N 1.145 123.966 122.820 0.002 0.000 2.324 153 A HA 0.229 4.549 4.320 -0.000 0.000 0.240 153 A C 0.121 177.705 177.584 0.000 0.000 1.347 153 A CA 0.084 52.122 52.037 0.001 0.000 1.036 153 A CB -0.849 18.152 19.000 0.001 0.000 0.917 153 A HN 0.394 nan 8.150 nan 0.000 0.519 154 I N 0.000 120.570 120.570 0.001 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