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 3odi_1_I DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQL 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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 V N 3.236 123.168 119.914 0.029 0.000 2.498 2 V HA 0.397 4.517 4.120 0.001 0.000 0.279 2 V C -0.038 176.080 176.094 0.041 0.000 1.048 2 V CA -0.894 61.426 62.300 0.034 0.000 0.967 2 V CB 1.142 32.981 31.823 0.027 0.000 0.988 2 V HN 0.780 nan 8.190 nan 0.000 0.473 3 N N 6.316 125.048 118.700 0.053 0.000 2.440 3 N HA 0.162 4.902 4.740 0.001 0.000 0.265 3 N C -2.160 173.370 175.510 0.033 0.000 1.239 3 N CA -0.898 52.184 53.050 0.054 0.000 0.909 3 N CB 0.437 38.972 38.487 0.079 0.000 1.066 3 N HN 0.488 nan 8.380 nan 0.000 0.474 4 P HA 0.154 nan 4.420 nan 0.000 0.274 4 P C -0.593 176.726 177.300 0.031 0.000 1.231 4 P CA -0.203 62.919 63.100 0.036 0.000 0.790 4 P CB 0.735 32.463 31.700 0.047 0.000 0.951 5 T N 0.959 115.543 114.554 0.051 0.000 2.807 5 T HA 0.477 4.827 4.350 0.001 0.000 0.279 5 T C 0.013 174.788 174.700 0.124 0.000 0.993 5 T CA -0.460 61.680 62.100 0.066 0.000 0.970 5 T CB 1.026 69.924 68.868 0.049 0.000 0.950 5 T HN 0.383 nan 8.240 nan 0.000 0.441 6 V N 1.250 121.263 119.914 0.166 0.000 3.046 6 V HA 0.996 5.117 4.120 0.001 0.000 0.316 6 V C -1.098 175.152 176.094 0.260 0.000 1.104 6 V CA -1.420 60.996 62.300 0.194 0.000 1.006 6 V CB 1.676 33.595 31.823 0.159 0.000 1.058 6 V HN 0.805 nan 8.190 nan 0.000 0.440 7 F N 0.391 120.437 119.950 0.161 0.000 2.576 7 F HA 0.919 5.446 4.527 0.001 0.000 0.313 7 F C -1.720 174.329 175.800 0.415 0.000 1.078 7 F CA -1.371 56.716 58.000 0.146 0.000 0.921 7 F CB 1.846 40.899 39.000 0.088 0.000 1.232 7 F HN 0.426 nan 8.300 nan 0.000 0.459 8 F N 1.647 121.787 119.950 0.316 0.000 2.467 8 F HA 0.367 4.895 4.527 0.001 0.000 0.336 8 F C -0.455 175.543 175.800 0.329 0.000 1.123 8 F CA -1.553 56.605 58.000 0.265 0.000 0.964 8 F CB 1.584 40.812 39.000 0.380 0.000 1.136 8 F HN 0.474 nan 8.300 nan 0.000 0.447 9 D N 4.454 125.150 120.400 0.493 0.000 2.347 9 D HA 0.262 4.903 4.640 0.001 0.000 0.235 9 D C 0.184 176.629 176.300 0.242 0.000 1.149 9 D CA -0.017 54.184 54.000 0.335 0.000 0.850 9 D CB 1.355 42.333 40.800 0.298 0.000 1.061 9 D HN 0.105 nan 8.370 nan 0.000 0.487 10 I N 1.735 122.432 120.570 0.212 0.000 2.396 10 I HA 0.461 4.632 4.170 0.001 0.000 0.292 10 I C 0.635 176.809 176.117 0.096 0.000 0.999 10 I CA -0.744 60.655 61.300 0.165 0.000 1.310 10 I CB 0.990 39.077 38.000 0.145 0.000 1.404 10 I HN 0.231 nan 8.210 nan 0.000 0.496 11 A N 6.164 129.024 122.820 0.067 0.000 2.423 11 A HA 0.807 5.127 4.320 0.001 0.000 0.304 11 A C -1.016 176.544 177.584 -0.040 0.000 1.104 11 A CA -0.518 51.531 52.037 0.020 0.000 0.757 11 A CB 1.851 20.866 19.000 0.024 0.000 1.313 11 A HN 0.389 nan 8.150 nan 0.000 0.423 12 V N 2.211 122.070 119.914 -0.092 0.000 2.349 12 V HA 0.380 4.501 4.120 0.001 0.000 0.284 12 V C -0.420 175.580 176.094 -0.157 0.000 1.014 12 V CA -0.136 62.029 62.300 -0.224 0.000 0.826 12 V CB 0.802 32.393 31.823 -0.386 0.000 1.009 12 V HN 1.016 nan 8.190 nan 0.000 0.431 13 D N 4.213 124.533 120.400 -0.134 0.000 2.983 13 D HA -0.206 4.435 4.640 0.001 0.000 0.225 13 D C 1.352 177.626 176.300 -0.042 0.000 1.174 13 D CA 2.258 56.212 54.000 -0.077 0.000 0.831 13 D CB -1.076 39.681 40.800 -0.072 0.000 1.104 13 D HN 1.355 nan 8.370 nan 0.000 0.421 14 G N -1.362 107.417 108.800 -0.034 0.000 2.213 14 G HA2 -0.265 3.696 3.960 0.001 0.000 0.226 14 G HA3 -0.265 3.696 3.960 0.001 0.000 0.226 14 G C 0.010 174.907 174.900 -0.005 0.000 0.992 14 G CA 0.188 45.280 45.100 -0.013 0.000 0.632 14 G HN 0.335 nan 8.290 nan 0.000 0.511 15 E N 1.553 121.745 120.200 -0.012 0.000 2.216 15 E HA 0.449 4.799 4.350 0.001 0.000 0.279 15 E C -2.448 174.157 176.600 0.008 0.000 0.997 15 E CA -1.825 54.576 56.400 0.001 0.000 0.817 15 E CB 1.528 31.229 29.700 0.002 0.000 1.096 15 E HN 0.126 nan 8.360 nan 0.000 0.393 16 P HA -0.012 nan 4.420 nan 0.000 0.268 16 P C 0.257 177.579 177.300 0.036 0.000 1.204 16 P CA -0.027 63.092 63.100 0.033 0.000 0.768 16 P CB 0.648 32.369 31.700 0.035 0.000 0.842 17 L N 3.004 124.254 121.223 0.045 0.000 2.347 17 L HA 0.568 4.908 4.340 0.001 0.000 0.196 17 L C 0.864 177.766 176.870 0.054 0.000 1.072 17 L CA 1.780 56.653 54.840 0.054 0.000 0.817 17 L CB -0.507 41.589 42.059 0.061 0.000 1.029 17 L HN 0.626 nan 8.230 nan 0.000 0.478 18 G N -0.862 107.975 108.800 0.063 0.000 2.315 18 G HA2 0.236 4.196 3.960 0.001 0.000 0.294 18 G HA3 0.236 4.196 3.960 0.001 0.000 0.294 18 G C -1.623 173.326 174.900 0.082 0.000 1.300 18 G CA -0.709 44.424 45.100 0.055 0.000 0.843 18 G HN 0.197 nan 8.290 nan 0.000 0.527 19 R N -0.507 120.029 120.500 0.060 0.000 2.407 19 R HA 0.704 5.044 4.340 0.001 0.000 0.303 19 R C -0.982 175.334 176.300 0.026 0.000 0.981 19 R CA -0.490 55.663 56.100 0.088 0.000 0.905 19 R CB 1.671 31.999 30.300 0.047 0.000 1.099 19 R HN 0.407 nan 8.270 nan 0.000 0.459 20 V N 3.545 123.477 119.914 0.030 0.000 2.448 20 V HA 0.383 4.503 4.120 0.001 0.000 0.295 20 V C -0.328 175.528 176.094 -0.396 0.000 1.025 20 V CA -0.734 61.432 62.300 -0.222 0.000 0.859 20 V CB 1.549 33.210 31.823 -0.269 0.000 0.988 20 V HN 0.951 nan 8.190 nan 0.000 0.431 21 S N 4.314 119.713 115.700 -0.502 0.000 2.537 21 S HA 0.878 5.348 4.470 0.001 0.000 0.301 21 S C -1.133 173.039 174.600 -0.714 0.000 1.092 21 S CA -0.536 57.409 58.200 -0.426 0.000 1.048 21 S CB 1.457 64.577 63.200 -0.133 0.000 1.053 21 S HN 0.356 nan 8.310 nan 0.000 0.501 22 F N 0.503 120.357 119.950 -0.160 0.000 2.540 22 F HA 0.500 5.027 4.527 0.001 0.000 0.317 22 F C 0.269 175.923 175.800 -0.244 0.000 1.104 22 F CA -0.834 57.010 58.000 -0.260 0.000 0.913 22 F CB 1.802 40.569 39.000 -0.389 0.000 1.170 22 F HN 0.742 nan 8.300 nan 0.000 0.450 23 E N 3.705 123.813 120.200 -0.154 0.000 2.259 23 E HA 0.449 4.800 4.350 0.001 0.000 0.281 23 E C -1.405 174.882 176.600 -0.523 0.000 1.027 23 E CA -0.451 55.794 56.400 -0.259 0.000 0.838 23 E CB 0.855 30.406 29.700 -0.249 0.000 1.066 23 E HN 0.626 nan 8.360 nan 0.000 0.401 24 L N 4.992 126.009 121.223 -0.344 0.000 2.272 24 L HA 0.302 4.643 4.340 0.001 0.000 0.289 24 L C -0.438 176.296 176.870 -0.226 0.000 1.032 24 L CA -0.886 53.753 54.840 -0.335 0.000 0.810 24 L CB 0.677 42.705 42.059 -0.053 0.000 1.205 24 L HN 0.638 nan 8.230 nan 0.000 0.422 25 F N 2.316 122.266 119.950 0.001 0.000 2.666 25 F HA 0.161 4.689 4.527 0.001 0.000 0.362 25 F C 1.536 177.357 175.800 0.036 0.000 1.190 25 F CA -0.417 57.586 58.000 0.006 0.000 1.328 25 F CB -0.495 38.491 39.000 -0.023 0.000 1.682 25 F HN 0.603 nan 8.300 nan 0.000 0.623 26 A N 0.416 123.339 122.820 0.172 0.000 2.125 26 A HA -0.198 4.122 4.320 0.001 0.000 0.219 26 A C 2.044 179.690 177.584 0.103 0.000 1.156 26 A CA 1.632 53.741 52.037 0.120 0.000 0.671 26 A CB -0.509 18.541 19.000 0.083 0.000 0.794 26 A HN 0.535 nan 8.150 nan 0.000 0.459 27 D N -0.890 119.581 120.400 0.118 0.000 2.347 27 D HA -0.068 4.572 4.640 0.001 0.000 0.215 27 D C 1.352 177.685 176.300 0.055 0.000 0.976 27 D CA 0.810 54.855 54.000 0.074 0.000 0.884 27 D CB -0.024 40.815 40.800 0.066 0.000 0.915 27 D HN 0.345 nan 8.370 nan 0.000 0.526 28 K N 0.018 120.465 120.400 0.078 0.000 2.403 28 K HA 0.151 4.472 4.320 0.001 0.000 0.199 28 K C 0.616 177.250 176.600 0.055 0.000 1.199 28 K CA 0.527 56.843 56.287 0.047 0.000 0.924 28 K CB 1.788 34.302 32.500 0.024 0.000 1.137 28 K HN 0.175 nan 8.250 nan 0.000 0.510 29 V N 0.607 120.578 119.914 0.096 0.000 2.462 29 V HA 0.256 4.377 4.120 0.001 0.000 0.257 29 V C -2.254 173.893 176.094 0.087 0.000 0.944 29 V CA -1.452 60.899 62.300 0.084 0.000 0.903 29 V CB 1.263 33.153 31.823 0.112 0.000 1.128 29 V HN -0.145 nan 8.190 nan 0.000 0.486 30 P HA -0.163 nan 4.420 nan 0.000 0.217 30 P C 1.489 178.813 177.300 0.041 0.000 1.150 30 P CA 1.479 64.609 63.100 0.050 0.000 0.832 30 P CB 0.627 32.344 31.700 0.028 0.000 0.787 31 K N -0.468 119.938 120.400 0.009 0.000 2.057 31 K HA -0.071 4.249 4.320 0.001 0.000 0.206 31 K C 2.006 178.619 176.600 0.023 0.000 1.050 31 K CA 1.768 58.030 56.287 -0.042 0.000 0.935 31 K CB -0.411 31.972 32.500 -0.195 0.000 0.715 31 K HN 0.009 nan 8.250 nan 0.000 0.439 32 T N 0.665 115.273 114.554 0.090 0.000 2.777 32 T HA -0.073 4.278 4.350 0.001 0.000 0.266 32 T C 1.859 176.538 174.700 -0.035 0.000 1.040 32 T CA 1.157 63.310 62.100 0.089 0.000 1.141 32 T CB -0.251 68.650 68.868 0.056 0.000 0.868 32 T HN 0.371 nan 8.240 nan 0.000 0.444 33 A N 1.638 124.501 122.820 0.071 0.000 1.877 33 A HA -0.148 4.173 4.320 0.001 0.000 0.216 33 A C 2.227 179.879 177.584 0.113 0.000 1.186 33 A CA 2.038 54.156 52.037 0.136 0.000 0.620 33 A CB -0.626 18.455 19.000 0.135 0.000 0.822 33 A HN 0.468 nan 8.150 nan 0.000 0.443 34 E N 0.578 120.821 120.200 0.071 0.000 2.077 34 E HA -0.206 4.144 4.350 0.001 0.000 0.193 34 E C 1.810 178.385 176.600 -0.041 0.000 0.989 34 E CA 1.633 58.053 56.400 0.032 0.000 0.800 34 E CB -0.450 29.282 29.700 0.053 0.000 0.746 34 E HN 0.602 nan 8.360 nan 0.000 0.452 35 N N -0.571 118.096 118.700 -0.055 0.000 2.018 35 N HA -0.222 4.518 4.740 0.001 0.000 0.196 35 N C 1.644 177.105 175.510 -0.082 0.000 1.043 35 N CA 1.831 54.776 53.050 -0.176 0.000 0.856 35 N CB -0.659 37.757 38.487 -0.118 0.000 1.042 35 N HN 0.285 nan 8.380 nan 0.000 0.423 36 F N 1.223 121.112 119.950 -0.101 0.000 2.134 36 F HA -0.019 4.509 4.527 0.001 0.000 0.299 36 F C 2.629 178.418 175.800 -0.018 0.000 1.097 36 F CA 1.282 59.291 58.000 0.015 0.000 1.264 36 F CB -0.297 38.759 39.000 0.093 0.000 1.001 36 F HN 0.032 nan 8.300 nan 0.000 0.479 37 R N 0.354 120.930 120.500 0.125 0.000 2.080 37 R HA -0.187 4.153 4.340 0.001 0.000 0.236 37 R C 2.325 178.531 176.300 -0.155 0.000 1.137 37 R CA 1.521 57.629 56.100 0.014 0.000 0.943 37 R CB -0.767 29.555 30.300 0.037 0.000 0.846 37 R HN 0.369 nan 8.270 nan 0.000 0.431 38 A N 0.853 123.546 122.820 -0.212 0.000 1.972 38 A HA -0.096 4.224 4.320 0.001 0.000 0.219 38 A C 2.209 179.504 177.584 -0.481 0.000 1.169 38 A CA 1.037 52.883 52.037 -0.319 0.000 0.635 38 A CB -0.385 18.412 19.000 -0.338 0.000 0.810 38 A HN 0.342 nan 8.150 nan 0.000 0.446 39 L N -0.575 120.299 121.223 -0.581 0.000 2.217 39 L HA -0.093 4.248 4.340 0.001 0.000 0.211 39 L C 2.634 179.011 176.870 -0.821 0.000 1.107 39 L CA 1.143 55.441 54.840 -0.904 0.000 0.783 39 L CB -0.206 41.083 42.059 -1.283 0.000 0.919 39 L HN 0.289 nan 8.230 nan 0.000 0.442 40 S N -0.942 114.443 115.700 -0.525 0.000 2.406 40 S HA -0.127 4.344 4.470 0.001 0.000 0.228 40 S C 2.055 176.497 174.600 -0.264 0.000 1.020 40 S CA 1.620 59.664 58.200 -0.260 0.000 0.965 40 S CB -0.190 62.923 63.200 -0.145 0.000 0.798 40 S HN 0.626 nan 8.310 nan 0.000 0.488 41 T N -1.602 112.790 114.554 -0.269 0.000 3.054 41 T HA 0.322 4.672 4.350 0.001 0.000 0.259 41 T C 1.626 176.174 174.700 -0.253 0.000 1.092 41 T CA 0.978 62.948 62.100 -0.216 0.000 1.121 41 T CB -0.237 68.532 68.868 -0.165 0.000 0.912 41 T HN 0.537 nan 8.240 nan 0.000 0.489 42 G N 2.412 110.992 108.800 -0.366 0.000 2.148 42 G HA2 -0.347 3.613 3.960 0.001 0.000 0.254 42 G HA3 -0.347 3.613 3.960 0.001 0.000 0.254 42 G C 0.671 175.337 174.900 -0.390 0.000 0.981 42 G CA 0.638 45.485 45.100 -0.421 0.000 0.670 42 G HN 0.801 nan 8.290 nan 0.000 0.528 43 E N -0.085 119.911 120.200 -0.341 0.000 2.267 43 E HA -0.119 4.231 4.350 0.001 0.000 0.197 43 E C 1.579 178.001 176.600 -0.297 0.000 0.998 43 E CA 1.052 57.294 56.400 -0.264 0.000 0.830 43 E CB -0.131 29.447 29.700 -0.203 0.000 0.751 43 E HN 0.365 nan 8.360 nan 0.000 0.491 44 K N 0.568 120.683 120.400 -0.475 0.000 2.458 44 K HA 0.185 4.505 4.320 0.001 0.000 0.194 44 K C 1.069 177.448 176.600 -0.368 0.000 1.024 44 K CA 0.669 56.679 56.287 -0.462 0.000 1.108 44 K CB 1.016 33.115 32.500 -0.668 0.000 0.846 44 K HN 0.379 nan 8.250 nan 0.000 0.518 45 G N 1.781 110.378 108.800 -0.340 0.000 2.979 45 G HA2 -0.275 3.685 3.960 0.001 0.000 0.238 45 G HA3 -0.275 3.685 3.960 0.001 0.000 0.238 45 G C 0.097 174.861 174.900 -0.227 0.000 1.805 45 G CA -0.243 44.775 45.100 -0.137 0.000 1.389 45 G HN 0.223 nan 8.290 nan 0.000 0.517 46 F N 1.842 121.673 119.950 -0.198 0.000 2.587 46 F HA 0.540 5.067 4.527 0.000 0.000 0.327 46 F C 0.995 176.423 175.800 -0.620 0.000 1.232 46 F CA 0.499 58.297 58.000 -0.338 0.000 1.353 46 F CB 0.008 38.875 39.000 -0.221 0.000 1.156 46 F HN 1.758 nan 8.300 nan 0.000 0.599 47 G N -0.160 108.122 108.800 -0.863 0.000 2.344 47 G HA2 0.125 4.086 3.960 0.001 0.000 0.282 47 G HA3 0.125 4.086 3.960 0.001 0.000 0.282 47 G C -0.942 173.477 174.900 -0.801 0.000 1.281 47 G CA -0.554 43.889 45.100 -1.094 0.000 0.877 47 G HN 0.555 nan 8.290 nan 0.000 0.494 48 Y N 0.691 120.714 120.300 -0.462 0.000 2.516 48 Y HA 0.238 4.788 4.550 0.000 0.000 0.291 48 Y C 1.947 177.691 175.900 -0.261 0.000 1.131 48 Y CA 0.566 58.477 58.100 -0.315 0.000 1.281 48 Y CB -0.008 38.205 38.460 -0.412 0.000 1.013 48 Y HN 0.320 nan 8.280 nan 0.000 0.554 49 K N 0.441 120.773 120.400 -0.114 0.000 2.472 49 K HA 0.168 4.488 4.320 0.001 0.000 0.280 49 K C 1.156 177.743 176.600 -0.022 0.000 1.028 49 K CA 1.037 57.274 56.287 -0.083 0.000 1.045 49 K CB -0.213 32.232 32.500 -0.091 0.000 0.902 49 K HN 0.531 nan 8.250 nan 0.000 0.478 50 G N 2.403 111.200 108.800 -0.005 0.000 2.179 50 G HA2 -0.312 3.648 3.960 0.001 0.000 0.260 50 G HA3 -0.312 3.648 3.960 0.001 0.000 0.260 50 G C 0.062 174.998 174.900 0.059 0.000 0.977 50 G CA 0.481 45.596 45.100 0.025 0.000 0.641 50 G HN 0.811 nan 8.290 nan 0.000 0.533 51 S N -0.529 115.219 115.700 0.081 0.000 2.645 51 S HA 0.687 5.157 4.470 0.001 0.000 0.266 51 S C 0.817 175.456 174.600 0.066 0.000 1.258 51 S CA 0.024 58.310 58.200 0.144 0.000 0.990 51 S CB 1.777 65.098 63.200 0.201 0.000 0.967 51 S HN 1.793 nan 8.310 nan 0.000 0.556 52 C N -0.319 119.034 119.300 0.088 0.000 2.630 52 C HA 0.834 5.295 4.460 0.001 0.000 0.346 52 C C -0.660 174.332 174.990 0.003 0.000 1.245 52 C CA -1.318 57.758 59.018 0.097 0.000 1.804 52 C CB -0.297 27.519 27.740 0.127 0.000 2.279 52 C HN 0.722 nan 8.230 nan 0.000 0.498 53 F N 2.459 122.443 119.950 0.056 0.000 2.368 53 F HA 0.324 4.851 4.527 0.000 0.000 0.362 53 F C 1.969 177.774 175.800 0.009 0.000 1.137 53 F CA -0.174 57.829 58.000 0.005 0.000 1.161 53 F CB 0.241 39.244 39.000 0.005 0.000 1.265 53 F HN 0.802 nan 8.300 nan 0.000 0.530 54 H N 1.927 121.046 119.070 0.083 0.000 2.535 54 H HA 0.189 4.745 4.556 0.001 0.000 0.273 54 H C 0.314 175.690 175.328 0.079 0.000 0.983 54 H CA 0.173 56.264 56.048 0.070 0.000 1.238 54 H CB 0.398 30.179 29.762 0.031 0.000 1.412 54 H HN 0.477 nan 8.280 nan 0.000 0.562 55 R N 0.784 121.063 120.500 -0.369 0.000 2.518 55 R HA 0.490 4.830 4.340 0.001 0.000 0.296 55 R C -1.805 174.434 176.300 -0.100 0.000 1.080 55 R CA -0.358 55.604 56.100 -0.230 0.000 0.922 55 R CB 1.100 31.174 30.300 -0.376 0.000 1.184 55 R HN 0.117 nan 8.270 nan 0.000 0.445 56 I N 6.286 126.857 120.570 0.002 0.000 2.439 56 I HA 0.382 4.552 4.170 0.001 0.000 0.285 56 I C -0.597 175.555 176.117 0.058 0.000 1.021 56 I CA -0.686 60.633 61.300 0.032 0.000 1.091 56 I CB 2.103 40.142 38.000 0.066 0.000 1.242 56 I HN 0.508 nan 8.210 nan 0.000 0.439 57 I N 8.212 128.825 120.570 0.071 0.000 2.390 57 I HA 0.332 4.502 4.170 0.001 0.000 0.283 57 I C -2.354 173.860 176.117 0.162 0.000 1.016 57 I CA -2.002 59.389 61.300 0.152 0.000 1.151 57 I CB 1.497 39.680 38.000 0.306 0.000 1.293 57 I HN 0.193 nan 8.210 nan 0.000 0.458 58 P HA 0.049 nan 4.420 nan 0.000 0.262 58 P C 0.934 178.314 177.300 0.134 0.000 1.182 58 P CA 0.761 63.919 63.100 0.097 0.000 0.761 58 P CB 0.627 32.360 31.700 0.055 0.000 0.795 59 G N 1.529 110.413 108.800 0.140 0.000 2.176 59 G HA2 -0.331 3.629 3.960 0.001 0.000 0.253 59 G HA3 -0.331 3.629 3.960 0.001 0.000 0.253 59 G C 0.268 175.344 174.900 0.293 0.000 0.979 59 G CA 0.240 45.440 45.100 0.166 0.000 0.641 59 G HN 0.515 nan 8.290 nan 0.000 0.530 60 F N 0.517 120.532 119.950 0.107 0.000 2.043 60 F HA 0.751 5.279 4.527 0.001 0.000 0.236 60 F C 0.441 176.325 175.800 0.141 0.000 1.117 60 F CA 1.509 59.599 58.000 0.149 0.000 1.263 60 F CB 0.202 39.280 39.000 0.129 0.000 1.642 60 F HN 0.555 nan 8.300 nan 0.000 0.518 61 M N -0.241 119.246 119.600 -0.189 0.000 2.895 61 M HA 0.486 4.966 4.480 0.001 0.000 0.271 61 M C -2.028 174.197 176.300 -0.125 0.000 1.174 61 M CA -1.126 54.028 55.300 -0.244 0.000 0.816 61 M CB 1.628 33.928 32.600 -0.501 0.000 1.647 61 M HN -0.023 nan 8.290 nan 0.000 0.506 62 C N 1.497 120.809 119.300 0.021 0.000 2.322 62 C HA 0.785 5.245 4.460 0.001 0.000 0.324 62 C C -0.557 174.572 174.990 0.232 0.000 1.284 62 C CA -0.354 58.722 59.018 0.096 0.000 1.606 62 C CB 0.963 28.722 27.740 0.032 0.000 2.251 62 C HN 0.846 nan 8.230 nan 0.000 0.502 63 Q N 1.999 121.866 119.800 0.112 0.000 2.316 63 Q HA 0.661 5.001 4.340 0.001 0.000 0.264 63 Q C -0.065 175.760 176.000 -0.292 0.000 0.987 63 Q CA -0.051 55.704 55.803 -0.081 0.000 0.852 63 Q CB 1.687 30.290 28.738 -0.225 0.000 1.287 63 Q HN 0.989 nan 8.270 nan 0.000 0.448 64 G N 0.369 108.703 108.800 -0.775 0.000 2.947 64 G HA2 0.586 4.547 3.960 0.001 0.000 0.293 64 G HA3 0.586 4.547 3.960 0.001 0.000 0.293 64 G C 0.210 174.552 174.900 -0.930 0.000 1.243 64 G CA -0.141 44.334 45.100 -1.041 0.000 0.802 64 G HN 1.084 nan 8.290 nan 0.000 0.560 65 G N -0.691 107.745 108.800 -0.605 0.000 2.195 65 G HA2 -0.224 3.736 3.960 0.001 0.000 0.246 65 G HA3 -0.224 3.736 3.960 0.001 0.000 0.246 65 G C 0.254 175.314 174.900 0.267 0.000 0.984 65 G CA 0.758 45.894 45.100 0.059 0.000 0.633 65 G HN 0.930 nan 8.290 nan 0.000 0.525 66 D N 0.985 121.403 120.400 0.030 0.000 2.508 66 D HA 0.408 5.048 4.640 0.001 0.000 0.224 66 D C 1.501 177.706 176.300 -0.158 0.000 1.171 66 D CA -0.745 53.174 54.000 -0.135 0.000 1.006 66 D CB -0.831 39.799 40.800 -0.282 0.000 1.073 66 D HN 0.399 nan 8.370 nan 0.000 0.513 67 F N 0.721 120.637 119.950 -0.056 0.000 2.789 67 F HA 0.122 4.649 4.527 0.000 0.000 0.300 67 F C 1.799 177.452 175.800 -0.244 0.000 1.132 67 F CA 0.476 58.446 58.000 -0.051 0.000 1.404 67 F CB -0.442 38.608 39.000 0.085 0.000 1.114 67 F HN 0.155 nan 8.300 nan 0.000 0.584 68 T N -2.778 111.331 114.554 -0.741 0.000 3.034 68 T HA 0.244 4.595 4.350 0.001 0.000 0.248 68 T C 1.717 176.051 174.700 -0.609 0.000 1.040 68 T CA 0.031 61.795 62.100 -0.561 0.000 1.107 68 T CB 0.024 68.576 68.868 -0.526 0.000 0.932 68 T HN 0.259 nan 8.240 nan 0.000 0.474 69 R N -0.160 119.913 120.500 -0.712 0.000 2.513 69 R HA 0.194 4.535 4.340 0.001 0.000 0.245 69 R C 0.064 176.153 176.300 -0.351 0.000 0.908 69 R CA 0.372 56.206 56.100 -0.443 0.000 1.023 69 R CB 0.075 30.218 30.300 -0.261 0.000 1.338 69 R HN 0.578 nan 8.270 nan 0.000 0.575 70 H N 0.884 119.868 119.070 -0.143 0.000 2.958 70 H HA -0.134 4.422 4.556 0.001 0.000 0.274 70 H C -0.054 175.167 175.328 -0.179 0.000 1.184 70 H CA 1.318 57.297 56.048 -0.115 0.000 1.143 70 H CB -1.916 27.825 29.762 -0.036 0.000 1.297 70 H HN 0.450 nan 8.280 nan 0.000 0.356 71 N N -1.612 116.902 118.700 -0.310 0.000 1.986 71 N HA 0.238 4.978 4.740 0.001 0.000 0.227 71 N C 1.384 176.546 175.510 -0.580 0.000 1.387 71 N CA 0.832 53.681 53.050 -0.335 0.000 0.810 71 N CB 0.678 39.102 38.487 -0.105 0.000 1.140 71 N HN 0.404 nan 8.380 nan 0.000 0.504 72 G N -0.060 108.240 108.800 -0.832 0.000 2.218 72 G HA2 -0.322 3.638 3.960 0.001 0.000 0.216 72 G HA3 -0.322 3.638 3.960 0.001 0.000 0.216 72 G C 0.968 175.750 174.900 -0.197 0.000 0.994 72 G CA 0.718 45.545 45.100 -0.455 0.000 0.637 72 G HN 0.728 nan 8.290 nan 0.000 0.505 73 T N -1.265 113.168 114.554 -0.201 0.000 3.065 73 T HA 0.538 4.888 4.350 0.001 0.000 0.252 73 T C 1.457 176.062 174.700 -0.159 0.000 1.099 73 T CA 1.443 63.462 62.100 -0.136 0.000 1.063 73 T CB 0.722 69.524 68.868 -0.111 0.000 0.948 73 T HN 1.362 nan 8.240 nan 0.000 0.506 74 G N -0.239 108.424 108.800 -0.229 0.000 3.119 74 G HA2 0.631 4.591 3.960 0.001 0.000 0.206 74 G HA3 0.631 4.591 3.960 0.001 0.000 0.206 74 G C 0.236 174.946 174.900 -0.317 0.000 1.313 74 G CA -0.428 44.503 45.100 -0.282 0.000 1.010 74 G HN 1.074 nan 8.290 nan 0.000 0.578 75 G N -1.169 107.315 108.800 -0.526 0.000 2.730 75 G HA2 0.392 4.352 3.960 0.001 0.000 0.686 75 G HA3 0.392 4.352 3.960 0.001 0.000 0.686 75 G C -0.514 174.181 174.900 -0.341 0.000 1.343 75 G CA 0.219 44.921 45.100 -0.663 0.000 0.826 75 G HN 1.440 nan 8.290 nan 0.000 0.582 76 K N -1.603 118.698 120.400 -0.164 0.000 2.579 76 K HA 0.792 5.113 4.320 0.001 0.000 0.284 76 K C 0.088 176.832 176.600 0.239 0.000 0.990 76 K CA -0.397 55.906 56.287 0.028 0.000 0.880 76 K CB 1.264 33.709 32.500 -0.092 0.000 1.488 76 K HN 1.576 nan 8.250 nan 0.000 0.425 77 S N -0.027 115.818 115.700 0.241 0.000 2.707 77 S HA 0.298 4.769 4.470 0.001 0.000 0.276 77 S C 1.338 175.994 174.600 0.093 0.000 1.179 77 S CA -0.678 57.657 58.200 0.225 0.000 0.992 77 S CB 0.221 63.647 63.200 0.376 0.000 1.030 77 S HN 0.809 nan 8.310 nan 0.000 0.554 78 I N -2.164 118.276 120.570 -0.217 0.000 3.291 78 I HA 0.119 4.289 4.170 0.001 0.000 0.279 78 I C 0.696 176.605 176.117 -0.346 0.000 1.294 78 I CA 0.556 61.703 61.300 -0.255 0.000 1.428 78 I CB -0.506 37.186 38.000 -0.513 0.000 1.070 78 I HN 0.584 nan 8.210 nan 0.000 0.478 79 Y N 2.114 122.398 120.300 -0.026 0.000 2.478 79 Y HA 0.603 5.154 4.550 0.001 0.000 0.261 79 Y C 1.378 177.291 175.900 0.021 0.000 1.127 79 Y CA -0.039 58.037 58.100 -0.040 0.000 1.288 79 Y CB 0.077 38.457 38.460 -0.133 0.000 1.084 79 Y HN 0.341 nan 8.280 nan 0.000 0.530 80 G N 0.257 109.149 108.800 0.153 0.000 2.350 80 G HA2 -0.058 3.902 3.960 0.001 0.000 0.282 80 G HA3 -0.058 3.902 3.960 0.001 0.000 0.282 80 G C 0.228 175.195 174.900 0.113 0.000 1.314 80 G CA -0.193 44.973 45.100 0.111 0.000 0.915 80 G HN 0.143 nan 8.290 nan 0.000 0.499 81 E N -0.142 120.101 120.200 0.072 0.000 2.110 81 E HA -0.014 4.336 4.350 0.001 0.000 0.193 81 E C 0.887 177.553 176.600 0.110 0.000 0.988 81 E CA 1.441 57.870 56.400 0.049 0.000 0.804 81 E CB -0.197 29.509 29.700 0.010 0.000 0.745 81 E HN 0.709 nan 8.360 nan 0.000 0.458 82 K N -0.172 120.323 120.400 0.157 0.000 2.536 82 K HA 0.496 4.816 4.320 0.001 0.000 0.269 82 K C -1.115 175.667 176.600 0.304 0.000 0.965 82 K CA -1.030 55.369 56.287 0.187 0.000 0.860 82 K CB 1.635 34.175 32.500 0.066 0.000 1.423 82 K HN 0.076 nan 8.250 nan 0.000 0.438 83 F N -1.489 118.508 119.950 0.078 0.000 2.650 83 F HA 0.497 5.025 4.527 0.001 0.000 0.320 83 F C -0.480 175.324 175.800 0.007 0.000 1.091 83 F CA -1.190 56.833 58.000 0.038 0.000 0.962 83 F CB 0.936 39.961 39.000 0.041 0.000 1.363 83 F HN 0.616 nan 8.300 nan 0.000 0.482 84 E N 0.434 120.648 120.200 0.024 0.000 2.392 84 E HA 0.059 4.409 4.350 0.001 0.000 0.259 84 E C -1.021 175.467 176.600 -0.187 0.000 1.108 84 E CA -0.277 56.079 56.400 -0.074 0.000 0.916 84 E CB 0.294 29.991 29.700 -0.006 0.000 0.989 84 E HN 0.600 nan 8.360 nan 0.000 0.432 85 D N 2.383 122.676 120.400 -0.177 0.000 2.389 85 D HA -0.041 4.600 4.640 0.001 0.000 0.263 85 D C 0.802 176.941 176.300 -0.268 0.000 1.255 85 D CA 0.260 54.097 54.000 -0.271 0.000 0.914 85 D CB 0.826 41.480 40.800 -0.244 0.000 1.116 85 D HN 0.627 nan 8.370 nan 0.000 0.502 86 E N 2.609 122.675 120.200 -0.224 0.000 2.031 86 E HA -0.212 4.138 4.350 0.001 0.000 0.193 86 E C 0.168 176.649 176.600 -0.197 0.000 0.994 86 E CA 1.106 57.428 56.400 -0.130 0.000 0.800 86 E CB 0.324 30.004 29.700 -0.034 0.000 0.752 86 E HN 0.665 nan 8.360 nan 0.000 0.447 87 N N -3.122 115.376 118.700 -0.336 0.000 3.227 87 N HA 0.116 4.857 4.740 0.001 0.000 0.241 87 N C -1.367 173.817 175.510 -0.542 0.000 1.480 87 N CA -0.662 52.188 53.050 -0.333 0.000 0.886 87 N CB 0.040 38.464 38.487 -0.106 0.000 1.406 87 N HN -0.069 nan 8.380 nan 0.000 0.514 88 F N -0.089 119.883 119.950 0.037 0.000 2.881 88 F HA 0.539 5.066 4.527 0.001 0.000 0.343 88 F C 1.085 176.899 175.800 0.022 0.000 1.233 88 F CA -0.700 57.324 58.000 0.041 0.000 1.262 88 F CB -0.236 38.795 39.000 0.052 0.000 0.980 88 F HN 0.435 nan 8.300 nan 0.000 0.506 89 I N -0.187 120.445 120.570 0.103 0.000 2.163 89 I HA -0.226 3.944 4.170 0.001 0.000 0.243 89 I C 0.944 177.080 176.117 0.032 0.000 1.085 89 I CA 1.304 62.637 61.300 0.054 0.000 1.347 89 I CB -0.104 37.901 38.000 0.009 0.000 1.044 89 I HN -0.007 nan 8.210 nan 0.000 0.408 90 L N 1.597 122.828 121.223 0.015 0.000 2.350 90 L HA 0.264 4.605 4.340 0.001 0.000 0.275 90 L C -0.048 176.804 176.870 -0.030 0.000 1.099 90 L CA -0.430 54.385 54.840 -0.042 0.000 0.808 90 L CB 0.648 42.661 42.059 -0.077 0.000 1.149 90 L HN 0.025 nan 8.230 nan 0.000 0.442 91 K N 0.652 121.016 120.400 -0.060 0.000 2.221 91 K HA 0.375 4.695 4.320 0.001 0.000 0.243 91 K C -0.791 175.740 176.600 -0.114 0.000 0.968 91 K CA -0.975 55.293 56.287 -0.033 0.000 0.846 91 K CB 1.219 33.738 32.500 0.030 0.000 1.141 91 K HN 0.407 nan 8.250 nan 0.000 0.434 92 H N 1.009 120.085 119.070 0.011 0.000 3.224 92 H HA 0.028 4.584 4.556 0.000 0.000 0.265 92 H C 1.025 176.339 175.328 -0.022 0.000 1.461 92 H CA 0.167 56.205 56.048 -0.017 0.000 1.509 92 H CB -0.215 29.515 29.762 -0.053 0.000 1.686 92 H HN 0.621 nan 8.280 nan 0.000 0.514 93 T N -0.745 113.838 114.554 0.048 0.000 3.054 93 T HA 0.311 4.661 4.350 0.001 0.000 0.259 93 T C 1.161 175.889 174.700 0.046 0.000 1.092 93 T CA 0.369 62.491 62.100 0.036 0.000 1.121 93 T CB 0.483 69.354 68.868 0.005 0.000 0.912 93 T HN 0.623 nan 8.240 nan 0.000 0.489 94 G N 0.952 109.784 108.800 0.053 0.000 2.323 94 G HA2 0.460 4.421 3.960 0.001 0.000 0.291 94 G HA3 0.460 4.421 3.960 0.001 0.000 0.291 94 G C -3.308 171.628 174.900 0.061 0.000 1.278 94 G CA -1.104 44.031 45.100 0.059 0.000 0.860 94 G HN 0.011 nan 8.290 nan 0.000 0.504 95 P HA 0.348 nan 4.420 nan 0.000 0.266 95 P C 1.018 178.341 177.300 0.037 0.000 1.195 95 P CA 2.111 65.245 63.100 0.057 0.000 0.768 95 P CB 0.907 32.636 31.700 0.049 0.000 0.838 96 G N 2.117 110.938 108.800 0.036 0.000 2.217 96 G HA2 -0.209 3.752 3.960 0.001 0.000 0.246 96 G HA3 -0.209 3.752 3.960 0.001 0.000 0.246 96 G C 0.249 175.146 174.900 -0.006 0.000 0.990 96 G CA -0.507 44.604 45.100 0.019 0.000 0.627 96 G HN 0.474 nan 8.290 nan 0.000 0.522 97 I N 1.311 121.869 120.570 -0.019 0.000 2.618 97 I HA 0.274 4.444 4.170 0.001 0.000 0.284 97 I C 0.491 176.464 176.117 -0.239 0.000 1.146 97 I CA -0.207 61.036 61.300 -0.095 0.000 1.425 97 I CB 0.993 38.960 38.000 -0.056 0.000 1.383 97 I HN 0.191 nan 8.210 nan 0.000 0.562 98 L N 7.142 128.097 121.223 -0.447 0.000 2.296 98 L HA 0.464 4.804 4.340 0.001 0.000 0.286 98 L C -0.145 176.141 176.870 -0.973 0.000 1.023 98 L CA 0.435 54.804 54.840 -0.785 0.000 0.812 98 L CB 1.432 42.794 42.059 -1.161 0.000 1.223 98 L HN 0.627 nan 8.230 nan 0.000 0.421 99 S N 4.809 120.012 115.700 -0.827 0.000 2.564 99 S HA 0.689 5.159 4.470 0.001 0.000 0.274 99 S C -0.880 173.734 174.600 0.023 0.000 1.124 99 S CA -0.827 57.107 58.200 -0.442 0.000 0.869 99 S CB 1.130 63.966 63.200 -0.607 0.000 1.105 99 S HN 0.535 nan 8.310 nan 0.000 0.472 100 M N 3.216 123.100 119.600 0.474 0.000 2.185 100 M HA 0.408 4.889 4.480 0.001 0.000 0.357 100 M C 0.535 177.266 176.300 0.717 0.000 1.260 100 M CA -0.354 55.259 55.300 0.522 0.000 1.124 100 M CB 0.350 33.125 32.600 0.292 0.000 1.600 100 M HN 0.796 nan 8.290 nan 0.000 0.467 101 A N 4.687 127.904 122.820 0.662 0.000 2.332 101 A HA 0.590 4.910 4.320 0.001 0.000 0.258 101 A C 0.203 178.024 177.584 0.395 0.000 1.087 101 A CA -0.297 52.081 52.037 0.569 0.000 0.802 101 A CB 0.194 19.418 19.000 0.373 0.000 1.042 101 A HN 0.971 nan 8.150 nan 0.000 0.489 102 N N -1.697 117.204 118.700 0.335 0.000 3.344 102 N HA 0.621 5.362 4.740 0.001 0.000 0.296 102 N C -0.869 174.716 175.510 0.124 0.000 1.571 102 N CA -0.085 53.061 53.050 0.158 0.000 0.844 102 N CB 1.226 39.749 38.487 0.060 0.000 1.718 102 N HN 0.803 nan 8.380 nan 0.000 0.589 103 A N -0.841 122.015 122.820 0.061 0.000 3.129 103 A HA 0.805 5.125 4.320 0.001 0.000 0.282 103 A C 0.619 178.218 177.584 0.025 0.000 0.948 103 A CA 0.122 52.189 52.037 0.050 0.000 1.027 103 A CB -1.197 17.825 19.000 0.036 0.000 1.123 103 A HN 1.723 nan 8.150 nan 0.000 0.485 104 G N 0.347 109.153 108.800 0.010 0.000 2.566 104 G HA2 0.052 4.012 3.960 0.001 0.000 0.599 104 G HA3 0.052 4.012 3.960 0.001 0.000 0.599 104 G C -3.292 171.601 174.900 -0.012 0.000 1.292 104 G CA -0.773 44.325 45.100 -0.004 0.000 0.922 104 G HN 0.260 nan 8.290 nan 0.000 0.514 105 P HA 0.177 nan 4.420 nan 0.000 0.264 105 P C 0.202 177.504 177.300 0.004 0.000 1.183 105 P CA 0.620 63.734 63.100 0.023 0.000 0.763 105 P CB 0.129 31.847 31.700 0.031 0.000 0.807 106 N N 0.422 119.116 118.700 -0.010 0.000 2.725 106 N HA -0.145 4.595 4.740 0.001 0.000 0.251 106 N C -0.149 175.319 175.510 -0.070 0.000 1.031 106 N CA 1.531 54.547 53.050 -0.056 0.000 0.720 106 N CB -1.929 36.545 38.487 -0.022 0.000 0.930 106 N HN 0.581 nan 8.380 nan 0.000 0.543 107 T N -3.959 110.544 114.554 -0.085 0.000 3.380 107 T HA 0.143 4.494 4.350 0.001 0.000 0.289 107 T C 0.147 174.791 174.700 -0.093 0.000 1.012 107 T CA -0.651 61.413 62.100 -0.061 0.000 0.944 107 T CB 0.315 69.174 68.868 -0.015 0.000 1.172 107 T HN 0.061 nan 8.240 nan 0.000 0.502 108 N N 1.478 120.018 118.700 -0.267 0.000 2.468 108 N HA 0.341 5.081 4.740 0.001 0.000 0.265 108 N C 0.793 176.226 175.510 -0.129 0.000 1.199 108 N CA 0.440 53.275 53.050 -0.357 0.000 0.928 108 N CB 1.685 39.580 38.487 -0.986 0.000 1.059 108 N HN 0.578 nan 8.380 nan 0.000 0.467 109 G N 0.623 109.491 108.800 0.112 0.000 2.667 109 G HA2 0.039 4.000 3.960 0.001 0.000 0.209 109 G HA3 0.039 4.000 3.960 0.001 0.000 0.209 109 G C 0.682 175.813 174.900 0.386 0.000 1.963 109 G CA 0.114 45.369 45.100 0.258 0.000 0.728 109 G HN 0.545 nan 8.290 nan 0.000 0.807 110 S N -1.024 114.892 115.700 0.360 0.000 2.649 110 S HA 0.286 4.756 4.470 0.001 0.000 0.246 110 S C 0.568 175.554 174.600 0.644 0.000 1.057 110 S CA -0.159 58.369 58.200 0.547 0.000 1.051 110 S CB 0.242 63.842 63.200 0.666 0.000 1.018 110 S HN 0.361 nan 8.310 nan 0.000 0.569 111 Q N 1.338 121.378 119.800 0.400 0.000 2.332 111 Q HA 0.525 4.865 4.340 0.001 0.000 0.263 111 Q C -0.788 175.464 176.000 0.419 0.000 0.979 111 Q CA -0.056 55.921 55.803 0.291 0.000 0.885 111 Q CB 0.578 29.418 28.738 0.171 0.000 1.218 111 Q HN 0.659 nan 8.270 nan 0.000 0.405 112 F N 0.097 120.237 119.950 0.318 0.000 2.692 112 F HA 0.791 5.318 4.527 0.000 0.000 0.320 112 F C -1.329 174.686 175.800 0.358 0.000 1.123 112 F CA -1.727 56.486 58.000 0.355 0.000 0.961 112 F CB 1.087 40.319 39.000 0.387 0.000 1.383 112 F HN 0.386 nan 8.300 nan 0.000 0.483 113 F N -0.148 119.991 119.950 0.315 0.000 2.591 113 F HA 0.819 5.347 4.527 0.000 0.000 0.309 113 F C -1.755 174.180 175.800 0.225 0.000 1.098 113 F CA -1.925 56.165 58.000 0.151 0.000 0.937 113 F CB 1.264 40.226 39.000 -0.064 0.000 1.250 113 F HN 0.457 nan 8.300 nan 0.000 0.447 114 I N 2.889 123.659 120.570 0.332 0.000 2.321 114 I HA 0.336 4.507 4.170 0.001 0.000 0.291 114 I C -0.413 175.801 176.117 0.162 0.000 0.998 114 I CA -0.602 60.813 61.300 0.192 0.000 1.227 114 I CB 1.141 39.325 38.000 0.307 0.000 1.368 114 I HN 0.696 nan 8.210 nan 0.000 0.466 115 C N 3.878 123.241 119.300 0.107 0.000 2.637 115 C HA 0.218 4.679 4.460 0.001 0.000 0.418 115 C C 1.701 176.753 174.990 0.103 0.000 1.319 115 C CA -0.221 58.877 59.018 0.134 0.000 1.949 115 C CB 0.093 27.914 27.740 0.135 0.000 2.639 115 C HN 0.887 nan 8.230 nan 0.000 0.594 116 T N -1.216 113.406 114.554 0.114 0.000 3.132 116 T HA 0.563 4.914 4.350 0.001 0.000 0.274 116 T C -0.046 174.727 174.700 0.123 0.000 1.011 116 T CA 0.329 62.489 62.100 0.101 0.000 0.899 116 T CB 0.083 69.005 68.868 0.090 0.000 1.089 116 T HN 1.088 nan 8.240 nan 0.000 0.543 117 A N 0.802 123.712 122.820 0.151 0.000 2.586 117 A HA 0.664 4.984 4.320 0.001 0.000 0.290 117 A C -1.193 176.476 177.584 0.141 0.000 1.086 117 A CA -1.156 50.977 52.037 0.160 0.000 0.665 117 A CB 1.015 20.148 19.000 0.221 0.000 1.279 117 A HN 0.241 nan 8.150 nan 0.000 0.423 118 K N 0.901 121.375 120.400 0.122 0.000 2.416 118 K HA 0.342 4.662 4.320 0.001 0.000 0.283 118 K C -0.011 176.582 176.600 -0.012 0.000 1.037 118 K CA 0.906 57.239 56.287 0.078 0.000 0.995 118 K CB 0.219 32.772 32.500 0.088 0.000 0.938 118 K HN 0.763 nan 8.250 nan 0.000 0.475 119 T N 0.708 115.124 114.554 -0.230 0.000 3.444 119 T HA 0.125 4.475 4.350 0.001 0.000 0.265 119 T C 0.724 174.871 174.700 -0.922 0.000 1.537 119 T CA -0.712 60.770 62.100 -1.030 0.000 1.530 119 T CB 0.657 68.983 68.868 -0.903 0.000 0.958 119 T HN 0.774 nan 8.240 nan 0.000 0.684 120 E N 0.891 120.878 120.200 -0.355 0.000 2.265 120 E HA -0.138 4.212 4.350 0.001 0.000 0.196 120 E C 1.255 177.840 176.600 -0.025 0.000 0.996 120 E CA 1.372 57.732 56.400 -0.066 0.000 0.832 120 E CB -0.113 29.641 29.700 0.091 0.000 0.756 120 E HN 0.975 nan 8.360 nan 0.000 0.491 121 W N -0.158 121.144 121.300 0.004 0.000 2.611 121 W HA 0.008 4.668 4.660 0.000 0.000 0.251 121 W C 1.116 177.629 176.519 -0.010 0.000 1.265 121 W CA 0.207 57.543 57.345 -0.015 0.000 1.295 121 W CB -0.303 29.130 29.460 -0.046 0.000 1.129 121 W HN -0.039 nan 8.180 nan 0.000 0.630 122 L N 0.726 121.700 121.223 -0.415 0.000 2.554 122 L HA 0.123 4.463 4.340 0.001 0.000 0.225 122 L C 0.354 177.225 176.870 0.002 0.000 1.104 122 L CA -0.193 54.475 54.840 -0.287 0.000 0.866 122 L CB -0.677 40.925 42.059 -0.761 0.000 1.047 122 L HN -0.258 nan 8.230 nan 0.000 0.468 123 D N 1.385 121.837 120.400 0.086 0.000 2.533 123 D HA 0.180 4.820 4.640 0.001 0.000 0.236 123 D C 1.304 177.612 176.300 0.013 0.000 1.137 123 D CA 1.496 55.624 54.000 0.214 0.000 0.867 123 D CB 0.935 41.821 40.800 0.143 0.000 1.170 123 D HN 0.310 nan 8.370 nan 0.000 0.474 124 G N 2.394 111.114 108.800 -0.133 0.000 2.205 124 G HA2 -0.371 3.590 3.960 0.001 0.000 0.261 124 G HA3 -0.371 3.590 3.960 0.001 0.000 0.261 124 G C 1.102 175.285 174.900 -1.195 0.000 0.980 124 G CA 0.551 45.187 45.100 -0.773 0.000 0.632 124 G HN 0.532 nan 8.290 nan 0.000 0.533 125 K N -0.684 119.459 120.400 -0.429 0.000 2.399 125 K HA 0.187 4.507 4.320 0.001 0.000 0.196 125 K C 0.257 176.831 176.600 -0.042 0.000 1.117 125 K CA 0.061 56.203 56.287 -0.243 0.000 0.965 125 K CB 0.503 32.962 32.500 -0.069 0.000 0.983 125 K HN 0.524 nan 8.250 nan 0.000 0.531 126 H N 0.508 119.851 119.070 0.454 0.000 2.589 126 H HA 0.225 4.782 4.556 0.001 0.000 0.351 126 H C -0.845 174.859 175.328 0.628 0.000 1.074 126 H CA -0.779 55.620 56.048 0.585 0.000 1.203 126 H CB 2.272 32.411 29.762 0.627 0.000 1.558 126 H HN -0.237 nan 8.280 nan 0.000 0.522 127 V N 4.250 124.456 119.914 0.488 0.000 2.439 127 V HA 0.002 4.122 4.120 0.001 0.000 0.271 127 V C 0.645 176.900 176.094 0.269 0.000 1.040 127 V CA -0.413 62.029 62.300 0.236 0.000 1.002 127 V CB 0.649 32.471 31.823 -0.002 0.000 1.000 127 V HN 0.415 nan 8.190 nan 0.000 0.477 128 V N 7.101 127.082 119.914 0.111 0.000 2.530 128 V HA 0.230 4.350 4.120 0.001 0.000 0.282 128 V C 0.550 176.730 176.094 0.142 0.000 1.048 128 V CA 0.229 62.506 62.300 -0.037 0.000 0.997 128 V CB 0.657 32.337 31.823 -0.238 0.000 0.987 128 V HN 0.948 nan 8.190 nan 0.000 0.477 129 F N 1.783 121.698 119.950 -0.059 0.000 2.915 129 F HA 0.798 5.325 4.527 0.000 0.000 0.347 129 F C 0.472 176.171 175.800 -0.169 0.000 1.104 129 F CA 0.002 57.983 58.000 -0.031 0.000 1.126 129 F CB 0.170 39.123 39.000 -0.078 0.000 1.145 129 F HN 0.575 nan 8.300 nan 0.000 0.541 130 G N 0.576 108.939 108.800 -0.729 0.000 2.550 130 G HA2 0.525 4.486 3.960 0.001 0.000 0.293 130 G HA3 0.525 4.486 3.960 0.001 0.000 0.293 130 G C -2.291 172.174 174.900 -0.726 0.000 1.402 130 G CA -1.030 43.426 45.100 -1.074 0.000 0.784 130 G HN 0.260 nan 8.290 nan 0.000 0.482 131 K N -0.408 119.608 120.400 -0.640 0.000 2.546 131 K HA 0.570 4.891 4.320 0.001 0.000 0.264 131 K C -0.739 175.799 176.600 -0.105 0.000 0.937 131 K CA -0.676 55.480 56.287 -0.217 0.000 0.833 131 K CB 2.589 35.095 32.500 0.011 0.000 1.378 131 K HN 0.427 nan 8.250 nan 0.000 0.432 132 V N 4.703 124.595 119.914 -0.037 0.000 2.599 132 V HA -0.017 4.103 4.120 0.001 0.000 0.300 132 V C 0.908 176.905 176.094 -0.162 0.000 1.034 132 V CA 0.664 62.855 62.300 -0.182 0.000 1.115 132 V CB 1.097 32.819 31.823 -0.169 0.000 0.934 132 V HN 0.827 nan 8.190 nan 0.000 0.485 133 K N 2.611 122.881 120.400 -0.216 0.000 2.218 133 K HA 0.202 4.522 4.320 0.001 0.000 0.214 133 K C 0.318 176.838 176.600 -0.134 0.000 1.033 133 K CA 0.175 56.381 56.287 -0.134 0.000 0.949 133 K CB 0.233 32.664 32.500 -0.114 0.000 0.993 133 K HN 0.637 nan 8.250 nan 0.000 0.464 134 E N -0.925 119.172 120.200 -0.172 0.000 2.191 134 E HA 0.380 4.730 4.350 0.001 0.000 0.274 134 E C -0.547 175.951 176.600 -0.170 0.000 0.948 134 E CA 0.204 56.521 56.400 -0.137 0.000 0.802 134 E CB 1.854 31.489 29.700 -0.109 0.000 1.137 134 E HN 0.445 nan 8.360 nan 0.000 0.397 135 G N 2.931 111.663 108.800 -0.113 0.000 2.165 135 G HA2 -0.287 3.674 3.960 0.001 0.000 0.226 135 G HA3 -0.287 3.674 3.960 0.001 0.000 0.226 135 G C 0.714 175.558 174.900 -0.093 0.000 1.035 135 G CA 0.385 45.428 45.100 -0.096 0.000 0.744 135 G HN 0.501 nan 8.290 nan 0.000 0.501 136 M N 1.787 121.338 119.600 -0.082 0.000 2.149 136 M HA -0.064 4.416 4.480 0.001 0.000 0.261 136 M C 2.497 178.781 176.300 -0.027 0.000 1.064 136 M CA 2.461 57.730 55.300 -0.052 0.000 1.102 136 M CB -0.505 32.073 32.600 -0.037 0.000 1.369 136 M HN 0.613 nan 8.290 nan 0.000 0.408 137 N N 0.494 119.179 118.700 -0.024 0.000 2.149 137 N HA -0.196 4.544 4.740 0.001 0.000 0.188 137 N C 1.490 176.999 175.510 -0.002 0.000 1.019 137 N CA 1.898 54.941 53.050 -0.011 0.000 0.857 137 N CB -0.835 37.646 38.487 -0.010 0.000 0.997 137 N HN 0.364 nan 8.380 nan 0.000 0.426 138 I N 1.155 121.722 120.570 -0.005 0.000 2.252 138 I HA -0.124 4.047 4.170 0.001 0.000 0.245 138 I C 2.490 178.614 176.117 0.012 0.000 1.102 138 I CA 0.477 61.784 61.300 0.012 0.000 1.385 138 I CB -1.206 36.801 38.000 0.013 0.000 1.064 138 I HN -0.028 nan 8.210 nan 0.000 0.414 139 V N 1.000 120.910 119.914 -0.007 0.000 2.332 139 V HA -0.269 3.851 4.120 0.001 0.000 0.248 139 V C 2.467 178.562 176.094 0.002 0.000 1.055 139 V CA 1.747 64.041 62.300 -0.009 0.000 1.038 139 V CB -0.773 31.054 31.823 0.006 0.000 0.651 139 V HN 0.405 nan 8.190 nan 0.000 0.450 140 E N 0.112 120.315 120.200 0.005 0.000 2.118 140 E HA -0.201 4.149 4.350 0.001 0.000 0.195 140 E C 2.311 178.911 176.600 0.000 0.000 0.992 140 E CA 1.330 57.733 56.400 0.005 0.000 0.804 140 E CB -0.347 29.354 29.700 0.001 0.000 0.741 140 E HN 0.621 nan 8.360 nan 0.000 0.458 141 A N 0.694 123.525 122.820 0.019 0.000 1.898 141 A HA -0.186 4.134 4.320 0.001 0.000 0.216 141 A C 2.118 179.774 177.584 0.121 0.000 1.181 141 A CA 1.310 53.373 52.037 0.042 0.000 0.620 141 A CB -0.411 18.642 19.000 0.088 0.000 0.819 141 A HN 0.146 nan 8.150 nan 0.000 0.442 142 M N -1.004 118.679 119.600 0.139 0.000 2.159 142 M HA -0.180 4.301 4.480 0.001 0.000 0.263 142 M C 2.127 178.526 176.300 0.166 0.000 1.063 142 M CA 1.866 57.282 55.300 0.194 0.000 1.110 142 M CB -0.338 32.241 32.600 -0.036 0.000 1.374 142 M HN 0.594 nan 8.290 nan 0.000 0.411 143 E N 0.597 120.828 120.200 0.051 0.000 2.118 143 E HA -0.211 4.140 4.350 0.001 0.000 0.195 143 E C 1.879 178.478 176.600 -0.002 0.000 0.992 143 E CA 1.144 57.561 56.400 0.028 0.000 0.804 143 E CB 0.098 29.808 29.700 0.018 0.000 0.741 143 E HN 0.459 nan 8.360 nan 0.000 0.458 144 R N -0.825 119.614 120.500 -0.102 0.000 2.285 144 R HA -0.074 4.267 4.340 0.001 0.000 0.213 144 R C 1.252 177.357 176.300 -0.324 0.000 1.068 144 R CA 0.603 56.555 56.100 -0.246 0.000 1.004 144 R CB -0.009 30.064 30.300 -0.379 0.000 0.873 144 R HN 0.193 nan 8.270 nan 0.000 0.467 145 F N -0.305 119.649 119.950 0.008 0.000 2.765 145 F HA 0.220 4.747 4.527 0.001 0.000 0.302 145 F C 1.663 177.476 175.800 0.021 0.000 1.111 145 F CA -0.202 57.807 58.000 0.014 0.000 1.359 145 F CB 0.048 39.057 39.000 0.014 0.000 1.097 145 F HN -0.047 nan 8.300 nan 0.000 0.577 146 G N -0.366 108.519 108.800 0.141 0.000 2.532 146 G HA2 0.541 4.501 3.960 0.001 0.000 0.291 146 G HA3 0.541 4.501 3.960 0.001 0.000 0.291 146 G C -0.554 174.390 174.900 0.073 0.000 1.349 146 G CA -0.033 45.130 45.100 0.105 0.000 1.038 146 G HN 0.196 nan 8.290 nan 0.000 0.518 147 S N -2.401 113.340 115.700 0.069 0.000 2.656 147 S HA 0.417 4.888 4.470 0.001 0.000 0.273 147 S C 0.808 175.444 174.600 0.060 0.000 1.168 147 S CA -0.775 57.458 58.200 0.055 0.000 0.817 147 S CB 1.901 65.131 63.200 0.051 0.000 1.146 147 S HN 0.548 nan 8.310 nan 0.000 0.475 148 R N 1.234 121.762 120.500 0.046 0.000 2.119 148 R HA -0.173 4.167 4.340 0.001 0.000 0.246 148 R C 1.620 177.950 176.300 0.050 0.000 1.146 148 R CA 2.222 58.347 56.100 0.042 0.000 0.962 148 R CB -0.511 29.801 30.300 0.020 0.000 0.863 148 R HN 0.823 nan 8.270 nan 0.000 0.442 149 N N -1.012 117.716 118.700 0.047 0.000 2.336 149 N HA 0.009 4.750 4.740 0.001 0.000 0.189 149 N C 0.968 176.516 175.510 0.063 0.000 1.113 149 N CA 1.147 54.227 53.050 0.049 0.000 0.858 149 N CB 0.930 39.440 38.487 0.039 0.000 0.970 149 N HN 0.344 nan 8.380 nan 0.000 0.471 150 G N 0.390 109.231 108.800 0.069 0.000 2.258 150 G HA2 -0.315 3.646 3.960 0.001 0.000 0.233 150 G HA3 -0.315 3.646 3.960 0.001 0.000 0.233 150 G C -0.050 174.888 174.900 0.063 0.000 1.006 150 G CA 0.187 45.326 45.100 0.064 0.000 0.620 150 G HN 0.621 nan 8.290 nan 0.000 0.511 151 K N 2.290 122.732 120.400 0.069 0.000 2.489 151 K HA 0.375 4.695 4.320 0.001 0.000 0.278 151 K C 0.695 177.346 176.600 0.084 0.000 1.000 151 K CA 0.825 57.157 56.287 0.075 0.000 1.012 151 K CB 0.092 32.631 32.500 0.066 0.000 0.903 151 K HN 0.402 nan 8.250 nan 0.000 0.485 152 T N 0.538 115.148 114.554 0.095 0.000 2.875 152 T HA 0.131 4.481 4.350 0.001 0.000 0.284 152 T C 1.160 175.928 174.700 0.113 0.000 0.995 152 T CA -0.568 61.602 62.100 0.117 0.000 1.060 152 T CB 1.636 70.574 68.868 0.117 0.000 0.967 152 T HN 0.580 nan 8.240 nan 0.000 0.476 153 S N 0.615 116.408 115.700 0.156 0.000 2.461 153 S HA 0.160 4.630 4.470 0.001 0.000 0.228 153 S C 0.473 175.142 174.600 0.115 0.000 1.005 153 S CA 0.155 58.441 58.200 0.144 0.000 0.942 153 S CB -0.271 63.038 63.200 0.182 0.000 0.776 153 S HN 0.559 nan 8.310 nan 0.000 0.514 154 K N 1.098 121.546 120.400 0.080 0.000 2.482 154 K HA 0.452 4.772 4.320 0.001 0.000 0.257 154 K C -1.201 175.344 176.600 -0.092 0.000 0.969 154 K CA -0.740 55.509 56.287 -0.063 0.000 0.842 154 K CB 1.513 33.853 32.500 -0.267 0.000 1.359 154 K HN -0.013 nan 8.250 nan 0.000 0.441 155 K N 2.901 123.249 120.400 -0.088 0.000 2.338 155 K HA 0.209 4.529 4.320 0.001 0.000 0.290 155 K C -0.518 176.039 176.600 -0.071 0.000 1.069 155 K CA -0.291 55.969 56.287 -0.044 0.000 0.941 155 K CB 0.243 32.727 32.500 -0.026 0.000 1.023 155 K HN 0.379 nan 8.250 nan 0.000 0.477 156 I N 3.655 124.222 120.570 -0.005 0.000 2.321 156 I HA 0.187 4.357 4.170 0.001 0.000 0.291 156 I C 0.449 176.671 176.117 0.176 0.000 0.998 156 I CA -0.256 61.062 61.300 0.030 0.000 1.227 156 I CB 1.096 39.122 38.000 0.044 0.000 1.368 156 I HN 0.499 nan 8.210 nan 0.000 0.466 157 T N 6.908 121.549 114.554 0.146 0.000 2.900 157 T HA 0.616 4.966 4.350 0.001 0.000 0.295 157 T C -0.135 174.665 174.700 0.166 0.000 1.044 157 T CA -0.430 61.758 62.100 0.146 0.000 0.995 157 T CB 1.534 70.439 68.868 0.061 0.000 1.072 157 T HN 0.294 nan 8.240 nan 0.000 0.473 158 I N 3.853 124.487 120.570 0.106 0.000 2.256 158 I HA 0.271 4.442 4.170 0.001 0.000 0.294 158 I C 1.492 177.619 176.117 0.018 0.000 1.127 158 I CA -0.395 60.917 61.300 0.020 0.000 1.247 158 I CB 0.912 38.762 38.000 -0.249 0.000 1.460 158 I HN 0.795 nan 8.210 nan 0.000 0.511 159 A N 4.149 127.007 122.820 0.064 0.000 2.015 159 A HA -0.076 4.244 4.320 0.001 0.000 0.219 159 A C 0.657 178.277 177.584 0.059 0.000 1.163 159 A CA 1.338 53.410 52.037 0.058 0.000 0.646 159 A CB -0.113 18.930 19.000 0.070 0.000 0.806 159 A HN 0.679 nan 8.150 nan 0.000 0.448 160 D N -3.342 117.108 120.400 0.084 0.000 2.685 160 D HA 0.476 5.117 4.640 0.001 0.000 0.236 160 D C -1.255 175.081 176.300 0.060 0.000 1.233 160 D CA 0.192 54.246 54.000 0.090 0.000 0.760 160 D CB 1.484 42.390 40.800 0.176 0.000 1.410 160 D HN 0.509 nan 8.370 nan 0.000 0.439 161 C N 0.606 119.828 119.300 -0.130 0.000 3.311 161 C HA 1.124 5.584 4.460 0.001 0.000 0.325 161 C C 0.136 174.693 174.990 -0.722 0.000 1.352 161 C CA 0.012 58.712 59.018 -0.531 0.000 1.308 161 C CB 1.144 28.785 27.740 -0.164 0.000 1.619 161 C HN 0.893 nan 8.230 nan 0.000 0.469 162 G N 0.109 108.203 108.800 -1.177 0.000 2.341 162 G HA2 0.523 4.484 3.960 0.001 0.000 0.299 162 G HA3 0.523 4.484 3.960 0.001 0.000 0.299 162 G C -2.389 172.364 174.900 -0.244 0.000 1.274 162 G CA -0.439 44.372 45.100 -0.482 0.000 0.853 162 G HN 1.063 nan 8.290 nan 0.000 0.493 163 Q N -0.055 119.789 119.800 0.073 0.000 2.293 163 Q HA 0.688 5.028 4.340 0.001 0.000 0.261 163 Q C -0.423 175.732 176.000 0.259 0.000 0.960 163 Q CA -0.587 55.303 55.803 0.146 0.000 0.882 163 Q CB 1.378 30.154 28.738 0.064 0.000 1.275 163 Q HN 0.476 nan 8.270 nan 0.000 0.445 164 L N 0.000 121.375 121.223 0.254 0.000 2.949 164 L HA 0.000 4.340 4.340 0.001 0.000 0.249 164 L CA 0.000 54.936 54.840 0.160 0.000 0.813 164 L CB 0.000 42.139 42.059 0.133 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502