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 3od9_1_A DATA FIRST_RESID 21 DATA SEQUENCE DGFFKQLTLP SGQVVTVSEG RGEPASTGSY DVRLYSGANP QFPLDQFIDG DATA SEQUENCE KVLPRDGSIK ELKLLDLNGD KQPELIVVVE SAGSGSYLSA DAFTLNPQEG DATA SEQUENCE LDSFNHVEGL APNEDVIQAL KT 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 21 D HA 0.000 nan 4.640 nan 0.000 0.175 21 D C 0.000 176.326 176.300 0.044 0.000 2.045 21 D CA 0.000 54.005 54.000 0.008 0.000 0.868 21 D CB 0.000 40.783 40.800 -0.027 0.000 0.688 22 G N -0.082 108.764 108.800 0.076 0.000 2.543 22 G HA2 0.446 4.403 3.960 -0.005 0.000 0.267 22 G HA3 0.446 4.403 3.960 -0.005 0.000 0.267 22 G C -0.503 174.509 174.900 0.187 0.000 1.406 22 G CA -0.658 44.522 45.100 0.133 0.000 1.048 22 G HN 0.336 nan 8.290 nan 0.000 0.548 23 F N 0.339 120.350 119.950 0.103 0.000 2.578 23 F HA 0.463 4.982 4.527 -0.013 0.000 0.381 23 F C -0.663 175.259 175.800 0.204 0.000 1.069 23 F CA -0.194 57.876 58.000 0.117 0.000 1.231 23 F CB 0.247 39.290 39.000 0.072 0.000 1.086 23 F HN 0.179 nan 8.300 nan 0.000 0.564 24 F N 6.809 126.334 119.950 -0.709 0.000 2.605 24 F HA 0.472 5.004 4.527 0.009 0.000 0.320 24 F C -1.765 173.651 175.800 -0.639 0.000 1.159 24 F CA -0.825 56.889 58.000 -0.477 0.000 0.999 24 F CB 1.085 39.968 39.000 -0.195 0.000 1.258 24 F HN 0.417 nan 8.300 nan 0.000 0.464 25 K N 4.410 124.118 120.400 -1.152 0.000 2.468 25 K HA 0.416 4.733 4.320 -0.005 0.000 0.252 25 K C -1.862 174.257 176.600 -0.802 0.000 0.932 25 K CA -0.494 55.315 56.287 -0.798 0.000 0.794 25 K CB 2.020 34.248 32.500 -0.454 0.000 1.241 25 K HN 0.761 nan 8.250 nan 0.000 0.428 26 Q N 4.808 124.296 119.800 -0.520 0.000 2.333 26 Q HA 0.562 4.899 4.340 -0.005 0.000 0.267 26 Q C -1.361 174.549 176.000 -0.149 0.000 1.012 26 Q CA -0.787 54.829 55.803 -0.312 0.000 0.824 26 Q CB 1.106 29.734 28.738 -0.183 0.000 1.290 26 Q HN 0.654 nan 8.270 nan 0.000 0.449 27 L N 2.244 123.413 121.223 -0.091 0.000 2.381 27 L HA 0.562 4.899 4.340 -0.005 0.000 0.268 27 L C -0.588 176.272 176.870 -0.017 0.000 0.997 27 L CA -0.895 53.917 54.840 -0.046 0.000 0.818 27 L CB 2.569 44.609 42.059 -0.032 0.000 1.310 27 L HN 0.610 nan 8.230 nan 0.000 0.416 28 T N 3.197 117.744 114.554 -0.012 0.000 2.767 28 T HA 0.546 4.894 4.350 -0.005 0.000 0.284 28 T C 0.065 174.767 174.700 0.003 0.000 0.973 28 T CA -0.435 61.665 62.100 0.001 0.000 0.996 28 T CB 0.930 69.796 68.868 -0.003 0.000 0.927 28 T HN 0.243 nan 8.240 nan 0.000 0.456 29 L N 4.668 125.897 121.223 0.010 0.000 2.456 29 L HA 0.272 4.609 4.340 -0.005 0.000 0.257 29 L C -1.146 175.727 176.870 0.005 0.000 1.162 29 L CA -2.082 52.762 54.840 0.007 0.000 0.808 29 L CB 0.428 42.494 42.059 0.011 0.000 1.136 29 L HN 0.396 nan 8.230 nan 0.000 0.466 30 P HA -0.178 nan 4.420 nan 0.000 0.217 30 P C 1.462 178.764 177.300 0.002 0.000 1.148 30 P CA 1.328 64.428 63.100 -0.000 0.000 0.828 30 P CB 0.116 31.814 31.700 -0.003 0.000 0.783 31 S N -2.114 113.588 115.700 0.004 0.000 2.507 31 S HA 0.079 4.546 4.470 -0.005 0.000 0.235 31 S C 1.817 176.423 174.600 0.011 0.000 0.988 31 S CA 1.010 59.213 58.200 0.006 0.000 0.944 31 S CB -1.226 61.977 63.200 0.006 0.000 0.762 31 S HN 0.316 nan 8.310 nan 0.000 0.526 32 G N 0.203 109.011 108.800 0.013 0.000 2.234 32 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.235 32 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.235 32 G C -0.014 174.904 174.900 0.030 0.000 0.997 32 G CA 0.051 45.162 45.100 0.019 0.000 0.623 32 G HN 0.596 nan 8.290 nan 0.000 0.514 33 Q N -0.017 119.801 119.800 0.030 0.000 2.428 33 Q HA 0.451 4.788 4.340 -0.005 0.000 0.276 33 Q C -0.066 175.969 176.000 0.059 0.000 1.059 33 Q CA 0.463 56.294 55.803 0.047 0.000 0.923 33 Q CB 1.495 30.250 28.738 0.029 0.000 1.283 33 Q HN 0.266 nan 8.270 nan 0.000 0.447 34 V N 2.009 121.987 119.914 0.105 0.000 2.604 34 V HA 0.456 4.573 4.120 -0.005 0.000 0.305 34 V C -0.727 175.479 176.094 0.186 0.000 1.043 34 V CA -0.690 61.677 62.300 0.111 0.000 0.888 34 V CB 1.950 33.825 31.823 0.086 0.000 0.995 34 V HN 0.518 nan 8.190 nan 0.000 0.429 35 V N 4.704 124.686 119.914 0.114 0.000 2.604 35 V HA 0.838 4.955 4.120 -0.005 0.000 0.305 35 V C 0.029 176.165 176.094 0.070 0.000 1.043 35 V CA 0.037 62.409 62.300 0.120 0.000 0.888 35 V CB 2.521 34.366 31.823 0.037 0.000 0.995 35 V HN 1.096 nan 8.190 nan 0.000 0.429 36 T N 3.433 118.065 114.554 0.130 0.000 2.912 36 T HA 0.825 5.172 4.350 -0.005 0.000 0.288 36 T C -0.950 173.741 174.700 -0.015 0.000 1.030 36 T CA -0.694 61.380 62.100 -0.043 0.000 1.020 36 T CB 1.710 70.604 68.868 0.043 0.000 1.056 36 T HN 0.639 nan 8.240 nan 0.000 0.480 37 V N 2.048 121.893 119.914 -0.116 0.000 2.577 37 V HA 0.688 4.805 4.120 -0.005 0.000 0.303 37 V C -0.375 175.822 176.094 0.171 0.000 1.042 37 V CA -0.719 61.635 62.300 0.090 0.000 0.872 37 V CB 1.921 33.831 31.823 0.145 0.000 0.998 37 V HN 1.132 nan 8.190 nan 0.000 0.423 38 S N 2.917 118.812 115.700 0.325 0.000 2.536 38 S HA 0.528 4.995 4.470 -0.005 0.000 0.287 38 S C -0.650 174.200 174.600 0.416 0.000 1.101 38 S CA -0.819 57.626 58.200 0.409 0.000 0.950 38 S CB 2.024 65.443 63.200 0.366 0.000 1.056 38 S HN 0.779 nan 8.310 nan 0.000 0.481 39 E N 0.903 121.359 120.200 0.427 0.000 2.349 39 E HA 0.400 4.747 4.350 -0.005 0.000 0.265 39 E C 0.648 177.379 176.600 0.218 0.000 1.064 39 E CA -0.526 56.047 56.400 0.289 0.000 0.886 39 E CB 0.593 30.424 29.700 0.218 0.000 1.036 39 E HN 0.701 nan 8.360 nan 0.000 0.413 40 G N 1.622 110.520 108.800 0.164 0.000 2.353 40 G HA2 -0.058 3.899 3.960 -0.005 0.000 0.239 40 G HA3 -0.058 3.899 3.960 -0.005 0.000 0.239 40 G C -0.036 174.924 174.900 0.100 0.000 1.295 40 G CA -0.153 45.016 45.100 0.115 0.000 0.884 40 G HN 0.430 nan 8.290 nan 0.000 0.537 41 R N 1.536 122.085 120.500 0.081 0.000 2.489 41 R HA 0.386 4.723 4.340 -0.005 0.000 0.287 41 R C 1.462 177.792 176.300 0.050 0.000 1.053 41 R CA 1.081 57.218 56.100 0.063 0.000 1.036 41 R CB 0.039 30.366 30.300 0.045 0.000 0.966 41 R HN 1.182 nan 8.270 nan 0.000 0.432 42 G N 2.516 111.345 108.800 0.047 0.000 2.179 42 G HA2 -0.292 3.665 3.960 -0.005 0.000 0.260 42 G HA3 -0.292 3.665 3.960 -0.005 0.000 0.260 42 G C -0.154 174.769 174.900 0.039 0.000 0.977 42 G CA 0.374 45.496 45.100 0.037 0.000 0.641 42 G HN 0.655 nan 8.290 nan 0.000 0.533 43 E N 1.205 121.434 120.200 0.049 0.000 2.374 43 E HA 0.441 4.788 4.350 -0.005 0.000 0.260 43 E C -1.901 174.726 176.600 0.044 0.000 1.101 43 E CA -1.476 54.952 56.400 0.047 0.000 0.907 43 E CB 0.549 30.284 29.700 0.058 0.000 1.014 43 E HN 0.223 nan 8.360 nan 0.000 0.427 44 P HA 0.019 nan 4.420 nan 0.000 0.272 44 P C -0.180 177.140 177.300 0.035 0.000 1.230 44 P CA -0.075 63.044 63.100 0.032 0.000 0.788 44 P CB 0.660 32.375 31.700 0.025 0.000 0.949 45 A N 1.434 124.272 122.820 0.030 0.000 1.933 45 A HA -0.159 4.158 4.320 -0.005 0.000 0.218 45 A C 2.084 179.679 177.584 0.017 0.000 1.175 45 A CA 2.054 54.108 52.037 0.027 0.000 0.628 45 A CB -1.516 17.498 19.000 0.024 0.000 0.814 45 A HN 0.633 nan 8.150 nan 0.000 0.444 46 S N -2.560 113.149 115.700 0.015 0.000 2.461 46 S HA 0.151 4.618 4.470 -0.005 0.000 0.228 46 S C 0.723 175.333 174.600 0.016 0.000 1.005 46 S CA 1.096 59.301 58.200 0.009 0.000 0.942 46 S CB -0.281 62.921 63.200 0.004 0.000 0.776 46 S HN 0.613 nan 8.310 nan 0.000 0.514 47 T N -1.590 112.980 114.554 0.026 0.000 2.830 47 T HA 0.591 4.938 4.350 -0.005 0.000 0.322 47 T C -0.277 174.452 174.700 0.048 0.000 1.501 47 T CA 0.183 62.305 62.100 0.037 0.000 1.036 47 T CB 1.078 69.964 68.868 0.030 0.000 1.379 47 T HN 0.834 nan 8.240 nan 0.000 0.493 48 G N 1.997 110.834 108.800 0.061 0.000 2.458 48 G HA2 0.444 4.401 3.960 -0.005 0.000 0.066 48 G HA3 0.444 4.401 3.960 -0.005 0.000 0.066 48 G C -0.600 174.348 174.900 0.081 0.000 0.986 48 G CA 0.553 45.692 45.100 0.064 0.000 1.131 48 G HN 1.832 nan 8.290 nan 0.000 0.453 49 S N -0.925 114.835 115.700 0.099 0.000 2.685 49 S HA 0.894 5.361 4.470 -0.005 0.000 0.282 49 S C -0.936 173.783 174.600 0.198 0.000 1.159 49 S CA -0.016 58.241 58.200 0.094 0.000 0.833 49 S CB 2.044 65.263 63.200 0.031 0.000 1.151 49 S HN 2.176 nan 8.310 nan 0.000 0.485 50 Y N -0.856 119.487 120.300 0.072 0.000 2.625 50 Y HA 0.819 5.367 4.550 -0.003 0.000 0.338 50 Y C -1.531 174.419 175.900 0.083 0.000 1.123 50 Y CA -1.034 57.118 58.100 0.086 0.000 1.046 50 Y CB 0.707 39.212 38.460 0.076 0.000 1.299 50 Y HN 0.905 nan 8.280 nan 0.000 0.464 51 D N -0.015 120.497 120.400 0.187 0.000 2.490 51 D HA 0.647 5.284 4.640 -0.005 0.000 0.232 51 D C -1.725 174.665 176.300 0.148 0.000 1.053 51 D CA -0.893 53.142 54.000 0.059 0.000 0.914 51 D CB 2.538 43.375 40.800 0.062 0.000 1.431 51 D HN 0.519 nan 8.370 nan 0.000 0.483 52 V N 0.752 120.663 119.914 -0.006 0.000 2.487 52 V HA 0.545 4.662 4.120 -0.005 0.000 0.298 52 V C -0.330 175.742 176.094 -0.037 0.000 1.028 52 V CA -0.740 61.513 62.300 -0.078 0.000 0.860 52 V CB 1.355 32.914 31.823 -0.440 0.000 0.991 52 V HN 0.510 nan 8.190 nan 0.000 0.427 53 R N 3.562 124.094 120.500 0.053 0.000 2.561 53 R HA 0.676 5.013 4.340 -0.005 0.000 0.297 53 R C -1.467 174.824 176.300 -0.014 0.000 0.969 53 R CA -0.799 55.352 56.100 0.084 0.000 0.879 53 R CB 2.313 32.773 30.300 0.265 0.000 1.178 53 R HN 0.537 nan 8.270 nan 0.000 0.445 54 L N 3.401 124.473 121.223 -0.251 0.000 2.317 54 L HA 0.512 4.849 4.340 -0.005 0.000 0.281 54 L C -1.547 175.028 176.870 -0.492 0.000 1.024 54 L CA -0.351 54.353 54.840 -0.227 0.000 0.810 54 L CB 0.935 42.873 42.059 -0.201 0.000 1.240 54 L HN 0.501 nan 8.230 nan 0.000 0.427 55 Y N 1.453 121.739 120.300 -0.024 0.000 2.570 55 Y HA 0.300 4.844 4.550 -0.011 0.000 0.345 55 Y C 1.314 177.209 175.900 -0.008 0.000 1.014 55 Y CA -0.084 58.019 58.100 0.005 0.000 1.063 55 Y CB 2.101 40.610 38.460 0.083 0.000 1.272 55 Y HN 0.678 nan 8.280 nan 0.000 0.477 56 S N 0.305 116.093 115.700 0.148 0.000 2.402 56 S HA -0.014 4.453 4.470 -0.005 0.000 0.229 56 S C 1.708 176.364 174.600 0.094 0.000 1.021 56 S CA 0.930 59.179 58.200 0.082 0.000 0.974 56 S CB -0.783 62.455 63.200 0.063 0.000 0.800 56 S HN 1.591 nan 8.310 nan 0.000 0.484 57 G N 0.938 109.815 108.800 0.128 0.000 2.168 57 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.257 57 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.257 57 G C 0.960 175.903 174.900 0.072 0.000 0.997 57 G CA 0.531 45.686 45.100 0.090 0.000 0.708 57 G HN 1.299 nan 8.290 nan 0.000 0.520 58 A N -0.264 122.602 122.820 0.077 0.000 1.940 58 A HA 0.009 4.326 4.320 -0.005 0.000 0.219 58 A C 1.433 179.057 177.584 0.068 0.000 1.176 58 A CA 1.919 53.993 52.037 0.062 0.000 0.631 58 A CB -0.093 18.943 19.000 0.059 0.000 0.814 58 A HN 0.830 nan 8.150 nan 0.000 0.446 59 N N -0.884 117.871 118.700 0.093 0.000 2.564 59 N HA 0.345 5.082 4.740 -0.005 0.000 0.248 59 N C -2.567 172.997 175.510 0.090 0.000 0.986 59 N CA -2.349 50.769 53.050 0.113 0.000 0.921 59 N CB 1.533 40.134 38.487 0.191 0.000 1.136 59 N HN -0.134 nan 8.380 nan 0.000 0.509 60 P HA -0.063 nan 4.420 nan 0.000 0.225 60 P C 0.872 178.134 177.300 -0.063 0.000 1.148 60 P CA 0.922 64.020 63.100 -0.002 0.000 0.779 60 P CB 0.508 32.202 31.700 -0.009 0.000 0.780 61 Q N -1.594 118.148 119.800 -0.097 0.000 2.297 61 Q HA 0.038 4.375 4.340 -0.005 0.000 0.204 61 Q C 0.239 175.853 176.000 -0.643 0.000 0.962 61 Q CA 0.934 56.531 55.803 -0.343 0.000 0.879 61 Q CB -0.237 28.284 28.738 -0.363 0.000 0.947 61 Q HN 0.381 nan 8.270 nan 0.000 0.462 62 F N 0.898 120.843 119.950 -0.010 0.000 2.584 62 F HA 0.277 4.802 4.527 -0.004 0.000 0.328 62 F C -1.655 174.131 175.800 -0.024 0.000 1.407 62 F CA -1.935 56.055 58.000 -0.016 0.000 1.145 62 F CB 1.502 40.499 39.000 -0.006 0.000 1.440 62 F HN -0.086 nan 8.300 nan 0.000 0.580 63 P HA -0.065 nan 4.420 nan 0.000 0.226 63 P C 0.819 178.082 177.300 -0.060 0.000 1.153 63 P CA 1.192 64.297 63.100 0.007 0.000 0.777 63 P CB 0.494 32.173 31.700 -0.035 0.000 0.794 64 L N -0.759 120.391 121.223 -0.122 0.000 2.872 64 L HA 0.240 4.577 4.340 -0.005 0.000 0.245 64 L C 1.054 177.906 176.870 -0.030 0.000 1.211 64 L CA -0.055 54.545 54.840 -0.399 0.000 1.013 64 L CB -0.238 41.511 42.059 -0.517 0.000 1.326 64 L HN -0.231 nan 8.230 nan 0.000 0.525 65 D N 0.400 120.867 120.400 0.111 0.000 2.289 65 D HA -0.035 4.602 4.640 -0.005 0.000 0.207 65 D C 0.674 177.097 176.300 0.206 0.000 0.966 65 D CA 1.062 55.147 54.000 0.143 0.000 0.868 65 D CB 0.314 41.174 40.800 0.099 0.000 0.943 65 D HN 0.334 nan 8.370 nan 0.000 0.514 66 Q N 0.383 120.356 119.800 0.289 0.000 2.798 66 Q HA 0.173 4.510 4.340 -0.005 0.000 0.250 66 Q C -0.867 175.327 176.000 0.323 0.000 1.006 66 Q CA -0.636 55.319 55.803 0.254 0.000 0.759 66 Q CB 1.069 29.897 28.738 0.150 0.000 1.201 66 Q HN 0.078 nan 8.270 nan 0.000 0.486 67 F N 1.814 121.866 119.950 0.171 0.000 2.529 67 F HA 0.088 4.611 4.527 -0.006 0.000 0.365 67 F C 0.347 176.068 175.800 -0.132 0.000 1.102 67 F CA 0.522 58.449 58.000 -0.121 0.000 1.271 67 F CB 0.537 39.480 39.000 -0.096 0.000 1.120 67 F HN 0.412 nan 8.300 nan 0.000 0.579 68 I N 1.560 121.438 120.570 -1.153 0.000 3.345 68 I HA 0.174 4.341 4.170 -0.005 0.000 0.258 68 I C -0.415 175.001 176.117 -1.169 0.000 1.134 68 I CA 0.234 61.021 61.300 -0.855 0.000 1.457 68 I CB 0.202 37.923 38.000 -0.465 0.000 1.425 68 I HN 0.518 nan 8.210 nan 0.000 0.461 69 D N -0.899 118.636 120.400 -1.441 0.000 2.710 69 D HA 0.547 5.184 4.640 -0.005 0.000 0.276 69 D C -1.223 174.881 176.300 -0.327 0.000 1.267 69 D CA 0.018 53.590 54.000 -0.714 0.000 0.772 69 D CB 2.048 42.660 40.800 -0.313 0.000 1.299 69 D HN 0.218 nan 8.370 nan 0.000 0.421 70 G N 0.566 109.401 108.800 0.057 0.000 2.660 70 G HA2 0.674 4.631 3.960 -0.005 0.000 0.290 70 G HA3 0.674 4.631 3.960 -0.005 0.000 0.290 70 G C -1.520 173.407 174.900 0.045 0.000 1.432 70 G CA -0.698 44.456 45.100 0.089 0.000 0.807 70 G HN 0.375 nan 8.290 nan 0.000 0.485 71 K N -0.447 119.948 120.400 -0.008 0.000 2.469 71 K HA 0.666 4.983 4.320 -0.005 0.000 0.254 71 K C -1.270 175.296 176.600 -0.056 0.000 0.939 71 K CA -0.823 55.459 56.287 -0.008 0.000 0.812 71 K CB 3.171 35.691 32.500 0.033 0.000 1.301 71 K HN 0.297 nan 8.250 nan 0.000 0.433 72 V N 3.283 123.162 119.914 -0.059 0.000 2.495 72 V HA 0.502 4.619 4.120 -0.005 0.000 0.298 72 V C -0.854 175.140 176.094 -0.167 0.000 1.031 72 V CA -0.888 61.341 62.300 -0.119 0.000 0.871 72 V CB 1.245 33.032 31.823 -0.060 0.000 0.988 72 V HN 0.524 nan 8.190 nan 0.000 0.432 73 L N 6.471 127.484 121.223 -0.351 0.000 2.371 73 L HA 0.686 5.023 4.340 -0.005 0.000 0.262 73 L C -2.470 174.260 176.870 -0.234 0.000 1.006 73 L CA -1.629 53.021 54.840 -0.317 0.000 0.818 73 L CB 2.613 44.422 42.059 -0.416 0.000 1.354 73 L HN 0.415 nan 8.230 nan 0.000 0.415 74 P HA 0.274 nan 4.420 nan 0.000 0.274 74 P C -1.512 175.883 177.300 0.158 0.000 1.231 74 P CA -0.555 62.565 63.100 0.032 0.000 0.790 74 P CB 0.558 32.275 31.700 0.029 0.000 0.951 75 R N 0.081 120.693 120.500 0.187 0.000 2.476 75 R HA 0.461 4.798 4.340 -0.005 0.000 0.305 75 R C -0.936 175.439 176.300 0.125 0.000 0.965 75 R CA -0.742 55.489 56.100 0.218 0.000 0.867 75 R CB 0.851 31.299 30.300 0.246 0.000 1.176 75 R HN 0.140 nan 8.270 nan 0.000 0.447 76 D N 2.765 123.234 120.400 0.115 0.000 2.631 76 D HA 0.359 4.996 4.640 -0.005 0.000 0.227 76 D C 0.228 176.560 176.300 0.053 0.000 1.146 76 D CA 0.716 54.764 54.000 0.079 0.000 1.009 76 D CB 0.411 41.265 40.800 0.090 0.000 1.057 76 D HN 0.887 nan 8.370 nan 0.000 0.509 77 G N 0.640 109.462 108.800 0.037 0.000 2.280 77 G HA2 0.126 4.083 3.960 -0.005 0.000 0.277 77 G HA3 0.126 4.083 3.960 -0.005 0.000 0.277 77 G C -0.910 173.984 174.900 -0.010 0.000 1.288 77 G CA -0.222 44.884 45.100 0.009 0.000 1.075 77 G HN 0.661 nan 8.290 nan 0.000 0.480 78 S N -0.787 114.886 115.700 -0.044 0.000 2.537 78 S HA 0.761 5.228 4.470 -0.005 0.000 0.301 78 S C 0.178 174.671 174.600 -0.178 0.000 1.092 78 S CA -0.760 57.381 58.200 -0.099 0.000 1.048 78 S CB 1.714 64.866 63.200 -0.080 0.000 1.053 78 S HN 0.872 nan 8.310 nan 0.000 0.501 79 I N 2.374 122.741 120.570 -0.337 0.000 2.668 79 I HA 0.077 4.244 4.170 -0.005 0.000 0.285 79 I C 1.434 177.344 176.117 -0.345 0.000 1.168 79 I CA 0.127 61.152 61.300 -0.459 0.000 1.424 79 I CB 0.627 38.110 38.000 -0.862 0.000 1.377 79 I HN 0.902 nan 8.210 nan 0.000 0.560 80 K N 5.523 125.797 120.400 -0.209 0.000 2.387 80 K HA 0.227 4.544 4.320 -0.005 0.000 0.197 80 K C -0.141 176.417 176.600 -0.069 0.000 1.127 80 K CA 0.433 56.654 56.287 -0.111 0.000 0.950 80 K CB 0.704 33.163 32.500 -0.069 0.000 1.017 80 K HN 0.677 nan 8.250 nan 0.000 0.519 81 E N 0.612 120.765 120.200 -0.077 0.000 2.372 81 E HA 0.327 4.674 4.350 -0.005 0.000 0.279 81 E C -1.518 175.067 176.600 -0.025 0.000 0.946 81 E CA -0.639 55.745 56.400 -0.027 0.000 0.769 81 E CB 2.279 31.969 29.700 -0.017 0.000 1.230 81 E HN -0.016 nan 8.360 nan 0.000 0.442 82 L N 1.932 123.165 121.223 0.017 0.000 2.341 82 L HA 0.576 4.913 4.340 -0.005 0.000 0.278 82 L C -0.501 176.383 176.870 0.023 0.000 1.005 82 L CA -0.771 54.085 54.840 0.026 0.000 0.818 82 L CB 1.390 43.480 42.059 0.052 0.000 1.259 82 L HN 0.320 nan 8.230 nan 0.000 0.418 83 K N 4.190 124.605 120.400 0.025 0.000 2.371 83 K HA 0.654 4.971 4.320 -0.005 0.000 0.251 83 K C -1.250 175.362 176.600 0.021 0.000 0.934 83 K CA -0.683 55.615 56.287 0.018 0.000 0.798 83 K CB 2.855 35.361 32.500 0.011 0.000 1.204 83 K HN 0.445 nan 8.250 nan 0.000 0.427 84 L N 4.234 125.462 121.223 0.009 0.000 2.301 84 L HA 0.437 4.774 4.340 -0.005 0.000 0.278 84 L C -1.271 175.593 176.870 -0.009 0.000 1.022 84 L CA -0.788 54.054 54.840 0.004 0.000 0.854 84 L CB 0.748 42.808 42.059 0.002 0.000 1.226 84 L HN 0.324 nan 8.230 nan 0.000 0.429 85 L N 2.585 123.796 121.223 -0.021 0.000 2.431 85 L HA 0.477 4.814 4.340 -0.005 0.000 0.266 85 L C -0.650 176.182 176.870 -0.064 0.000 0.978 85 L CA -0.300 54.520 54.840 -0.033 0.000 0.822 85 L CB 2.222 44.266 42.059 -0.025 0.000 1.310 85 L HN 0.287 nan 8.230 nan 0.000 0.409 86 D N 3.660 124.022 120.400 -0.064 0.000 2.346 86 D HA 0.184 4.821 4.640 -0.005 0.000 0.260 86 D C 0.633 176.868 176.300 -0.109 0.000 1.252 86 D CA 0.379 54.324 54.000 -0.092 0.000 0.895 86 D CB 0.673 41.437 40.800 -0.061 0.000 1.097 86 D HN 0.572 nan 8.370 nan 0.000 0.489 87 L N 3.178 124.280 121.223 -0.202 0.000 2.408 87 L HA 0.072 4.409 4.340 -0.005 0.000 0.215 87 L C 1.499 178.283 176.870 -0.143 0.000 1.081 87 L CA 0.144 54.868 54.840 -0.192 0.000 0.840 87 L CB -0.168 41.691 42.059 -0.334 0.000 1.002 87 L HN 0.359 nan 8.230 nan 0.000 0.468 88 N N -0.354 118.220 118.700 -0.209 0.000 2.205 88 N HA 0.085 4.822 4.740 -0.005 0.000 0.201 88 N C 1.182 176.684 175.510 -0.013 0.000 1.128 88 N CA 0.641 53.659 53.050 -0.053 0.000 0.867 88 N CB 0.710 39.165 38.487 -0.052 0.000 0.996 88 N HN 0.140 nan 8.380 nan 0.000 0.503 89 G N 1.353 110.131 108.800 -0.037 0.000 2.159 89 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.256 89 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.256 89 G C 0.281 175.171 174.900 -0.016 0.000 0.977 89 G CA 0.449 45.539 45.100 -0.017 0.000 0.652 89 G HN 0.631 nan 8.290 nan 0.000 0.531 90 D N 0.125 120.509 120.400 -0.027 0.000 2.328 90 D HA 0.175 4.812 4.640 -0.005 0.000 0.226 90 D C 1.351 177.638 176.300 -0.021 0.000 1.066 90 D CA 0.611 54.600 54.000 -0.019 0.000 0.861 90 D CB -0.253 40.537 40.800 -0.016 0.000 0.912 90 D HN 0.597 nan 8.370 nan 0.000 0.521 91 K N -1.699 118.685 120.400 -0.026 0.000 3.609 91 K HA -0.206 4.111 4.320 -0.005 0.000 0.277 91 K C -0.134 176.450 176.600 -0.027 0.000 1.196 91 K CA 1.041 57.315 56.287 -0.023 0.000 1.022 91 K CB -1.317 31.174 32.500 -0.014 0.000 1.292 91 K HN 0.380 nan 8.250 nan 0.000 0.484 92 Q N 1.718 121.498 119.800 -0.034 0.000 2.230 92 Q HA 0.325 4.662 4.340 -0.005 0.000 0.253 92 Q C -2.479 173.492 176.000 -0.048 0.000 0.919 92 Q CA -2.186 53.598 55.803 -0.033 0.000 0.908 92 Q CB 1.400 30.122 28.738 -0.027 0.000 1.245 92 Q HN -0.012 nan 8.270 nan 0.000 0.437 93 P HA 0.078 nan 4.420 nan 0.000 0.276 93 P C -0.842 176.426 177.300 -0.053 0.000 1.230 93 P CA -0.154 62.919 63.100 -0.045 0.000 0.776 93 P CB 0.964 32.651 31.700 -0.023 0.000 0.888 94 E N 1.229 121.375 120.200 -0.091 0.000 2.349 94 E HA 0.329 4.676 4.350 -0.005 0.000 0.262 94 E C -0.396 176.211 176.600 0.012 0.000 1.088 94 E CA -0.528 55.828 56.400 -0.072 0.000 0.899 94 E CB 0.164 29.737 29.700 -0.211 0.000 1.044 94 E HN 0.315 nan 8.360 nan 0.000 0.420 95 L N 2.566 123.852 121.223 0.105 0.000 2.276 95 L HA 0.413 4.750 4.340 -0.005 0.000 0.286 95 L C -1.230 175.770 176.870 0.217 0.000 1.061 95 L CA -0.020 54.914 54.840 0.156 0.000 0.807 95 L CB 0.427 42.601 42.059 0.190 0.000 1.177 95 L HN 0.407 nan 8.230 nan 0.000 0.429 96 I N 5.807 126.458 120.570 0.135 0.000 2.362 96 I HA 0.374 4.541 4.170 -0.005 0.000 0.289 96 I C -0.614 175.566 176.117 0.105 0.000 0.994 96 I CA -0.357 61.014 61.300 0.118 0.000 1.158 96 I CB 1.839 39.870 38.000 0.051 0.000 1.315 96 I HN 0.240 nan 8.210 nan 0.000 0.451 97 V N 7.231 127.223 119.914 0.131 0.000 2.347 97 V HA 0.397 4.514 4.120 -0.005 0.000 0.280 97 V C -0.070 175.996 176.094 -0.046 0.000 1.021 97 V CA -0.724 61.576 62.300 0.001 0.000 0.847 97 V CB 1.482 33.260 31.823 -0.075 0.000 0.990 97 V HN 0.400 nan 8.190 nan 0.000 0.444 98 V N 6.044 125.910 119.914 -0.080 0.000 2.394 98 V HA 0.495 4.612 4.120 -0.005 0.000 0.282 98 V C -0.032 175.997 176.094 -0.108 0.000 1.031 98 V CA -0.498 61.761 62.300 -0.068 0.000 0.881 98 V CB 1.800 33.596 31.823 -0.045 0.000 0.982 98 V HN 0.588 nan 8.190 nan 0.000 0.451 99 V N 4.219 124.088 119.914 -0.075 0.000 2.495 99 V HA 0.462 4.579 4.120 -0.005 0.000 0.298 99 V C -0.160 175.917 176.094 -0.030 0.000 1.031 99 V CA -0.617 61.639 62.300 -0.073 0.000 0.871 99 V CB 1.896 33.702 31.823 -0.029 0.000 0.988 99 V HN 0.964 nan 8.190 nan 0.000 0.432 100 E N 2.629 122.809 120.200 -0.034 0.000 2.145 100 E HA 0.429 4.776 4.350 -0.005 0.000 0.270 100 E C -0.280 176.321 176.600 0.001 0.000 0.906 100 E CA -0.294 56.103 56.400 -0.005 0.000 0.761 100 E CB 1.579 31.271 29.700 -0.013 0.000 1.116 100 E HN 0.710 nan 8.360 nan 0.000 0.408 101 S N 2.982 118.695 115.700 0.022 0.000 2.568 101 S HA 0.141 4.607 4.470 -0.005 0.000 0.282 101 S C 0.991 175.577 174.600 -0.022 0.000 1.338 101 S CA 0.370 58.571 58.200 0.002 0.000 1.045 101 S CB 1.101 64.300 63.200 -0.003 0.000 0.873 101 S HN 0.640 nan 8.310 nan 0.000 0.516 102 A N 4.304 127.107 122.820 -0.029 0.000 2.206 102 A HA 0.316 4.633 4.320 -0.005 0.000 0.211 102 A C 1.269 178.820 177.584 -0.055 0.000 1.158 102 A CA 0.574 52.591 52.037 -0.032 0.000 0.761 102 A CB -1.144 17.843 19.000 -0.022 0.000 0.801 102 A HN 1.048 nan 8.150 nan 0.000 0.473 103 G N -0.569 108.176 108.800 -0.092 0.000 2.664 103 G HA2 0.262 4.219 3.960 -0.005 0.000 0.242 103 G HA3 0.262 4.219 3.960 -0.005 0.000 0.242 103 G C 1.171 175.996 174.900 -0.125 0.000 1.225 103 G CA 0.360 45.376 45.100 -0.140 0.000 0.849 103 G HN 0.706 nan 8.290 nan 0.000 0.581 104 S N 0.173 115.802 115.700 -0.118 0.000 2.419 104 S HA -0.061 4.406 4.470 -0.005 0.000 0.233 104 S C 2.219 176.779 174.600 -0.066 0.000 1.016 104 S CA 1.312 59.468 58.200 -0.074 0.000 0.974 104 S CB -0.236 62.930 63.200 -0.056 0.000 0.786 104 S HN 0.927 nan 8.310 nan 0.000 0.492 105 G N 0.236 108.952 108.800 -0.139 0.000 2.712 105 G HA2 0.215 4.172 3.960 -0.005 0.000 0.212 105 G HA3 0.215 4.172 3.960 -0.005 0.000 0.212 105 G C 0.502 175.450 174.900 0.080 0.000 1.142 105 G CA 0.223 45.302 45.100 -0.036 0.000 0.789 105 G HN 0.645 nan 8.290 nan 0.000 0.535 106 S N -0.083 115.612 115.700 -0.010 0.000 3.559 106 S HA -0.177 4.290 4.470 -0.005 0.000 0.369 106 S C 0.052 174.757 174.600 0.175 0.000 0.987 106 S CA 0.155 58.385 58.200 0.050 0.000 1.187 106 S CB -1.679 61.547 63.200 0.043 0.000 0.914 106 S HN 0.394 nan 8.310 nan 0.000 0.480 107 Y N 0.394 120.689 120.300 -0.009 0.000 2.702 107 Y HA 0.252 4.799 4.550 -0.006 0.000 0.336 107 Y C 1.158 177.048 175.900 -0.017 0.000 1.235 107 Y CA -0.743 57.351 58.100 -0.012 0.000 1.492 107 Y CB 0.147 38.603 38.460 -0.007 0.000 1.308 107 Y HN 0.326 nan 8.280 nan 0.000 0.589 108 L N 3.337 124.625 121.223 0.110 0.000 2.334 108 L HA 0.567 4.904 4.340 -0.005 0.000 0.275 108 L C 0.081 176.953 176.870 0.003 0.000 1.036 108 L CA -0.556 54.306 54.840 0.036 0.000 0.807 108 L CB 1.596 43.655 42.059 -0.000 0.000 1.231 108 L HN 0.710 nan 8.230 nan 0.000 0.438 109 S N 1.197 116.890 115.700 -0.011 0.000 2.627 109 S HA 0.971 5.438 4.470 -0.005 0.000 0.283 109 S C -0.930 173.633 174.600 -0.061 0.000 1.127 109 S CA -0.719 57.445 58.200 -0.060 0.000 0.863 109 S CB 2.506 65.698 63.200 -0.013 0.000 1.121 109 S HN 0.845 nan 8.310 nan 0.000 0.479 110 A N 0.821 123.571 122.820 -0.117 0.000 2.594 110 A HA 0.710 5.027 4.320 -0.005 0.000 0.296 110 A C -2.089 175.475 177.584 -0.033 0.000 1.061 110 A CA -0.786 51.223 52.037 -0.047 0.000 0.689 110 A CB 1.291 20.265 19.000 -0.044 0.000 1.280 110 A HN 0.772 nan 8.150 nan 0.000 0.406 111 D N 0.652 121.100 120.400 0.080 0.000 2.350 111 D HA 0.651 5.288 4.640 -0.005 0.000 0.245 111 D C -0.292 175.948 176.300 -0.100 0.000 1.036 111 D CA 0.044 54.049 54.000 0.009 0.000 0.848 111 D CB 2.282 43.157 40.800 0.125 0.000 1.307 111 D HN 0.834 nan 8.370 nan 0.000 0.469 112 A N 1.731 124.408 122.820 -0.240 0.000 2.355 112 A HA 0.776 5.093 4.320 -0.005 0.000 0.324 112 A C -1.320 176.033 177.584 -0.386 0.000 1.117 112 A CA -0.596 51.371 52.037 -0.117 0.000 0.785 112 A CB 0.806 19.883 19.000 0.128 0.000 1.254 112 A HN 0.435 nan 8.150 nan 0.000 0.453 113 F N 0.447 120.484 119.950 0.144 0.000 2.556 113 F HA 0.491 5.011 4.527 -0.012 0.000 0.314 113 F C 0.889 176.720 175.800 0.052 0.000 1.106 113 F CA -0.416 57.660 58.000 0.127 0.000 0.911 113 F CB 2.464 41.525 39.000 0.102 0.000 1.190 113 F HN 0.607 nan 8.300 nan 0.000 0.448 114 T N 1.309 115.994 114.554 0.219 0.000 2.897 114 T HA 0.708 5.055 4.350 -0.005 0.000 0.294 114 T C -0.842 173.927 174.700 0.116 0.000 1.004 114 T CA -0.561 61.601 62.100 0.102 0.000 1.106 114 T CB 0.837 69.754 68.868 0.083 0.000 0.949 114 T HN 0.413 nan 8.240 nan 0.000 0.520 115 L N 1.474 122.732 121.223 0.058 0.000 2.611 115 L HA 0.667 5.004 4.340 -0.005 0.000 0.263 115 L C -0.947 175.930 176.870 0.012 0.000 0.969 115 L CA -1.336 53.525 54.840 0.035 0.000 0.894 115 L CB 0.441 42.519 42.059 0.032 0.000 1.229 115 L HN 0.991 nan 8.230 nan 0.000 0.416 116 N N 0.977 119.679 118.700 0.004 0.000 2.825 116 N HA 0.719 5.456 4.740 -0.005 0.000 0.253 116 N C -2.771 172.735 175.510 -0.007 0.000 1.426 116 N CA -1.763 51.286 53.050 -0.001 0.000 0.851 116 N CB 1.715 40.202 38.487 -0.001 0.000 1.470 116 N HN 0.058 nan 8.380 nan 0.000 0.517 117 P HA -0.143 nan 4.420 nan 0.000 0.220 117 P C 0.993 178.288 177.300 -0.009 0.000 1.148 117 P CA 1.208 64.303 63.100 -0.008 0.000 0.803 117 P CB 0.311 32.010 31.700 -0.003 0.000 0.782 118 Q N -0.065 119.733 119.800 -0.005 0.000 2.096 118 Q HA -0.133 4.204 4.340 -0.005 0.000 0.197 118 Q C 1.414 177.412 176.000 -0.004 0.000 0.964 118 Q CA 1.406 57.207 55.803 -0.003 0.000 0.838 118 Q CB -0.016 28.724 28.738 0.002 0.000 0.906 118 Q HN 0.260 nan 8.270 nan 0.000 0.444 119 E N -1.160 119.039 120.200 -0.001 0.000 2.465 119 E HA 0.213 4.560 4.350 -0.005 0.000 0.209 119 E C 0.672 177.267 176.600 -0.008 0.000 0.951 119 E CA 0.200 56.602 56.400 0.002 0.000 0.997 119 E CB 1.059 30.770 29.700 0.018 0.000 1.025 119 E HN 0.485 nan 8.360 nan 0.000 0.500 120 G N 1.815 110.602 108.800 -0.021 0.000 2.528 120 G HA2 -0.309 3.648 3.960 -0.005 0.000 0.262 120 G HA3 -0.309 3.648 3.960 -0.005 0.000 0.262 120 G C -0.650 174.238 174.900 -0.020 0.000 1.200 120 G CA -0.086 44.988 45.100 -0.045 0.000 0.951 120 G HN 0.159 nan 8.290 nan 0.000 0.566 121 L N 1.834 123.039 121.223 -0.029 0.000 2.282 121 L HA 0.784 5.121 4.340 -0.005 0.000 0.288 121 L C -0.616 176.300 176.870 0.077 0.000 1.033 121 L CA -0.484 54.366 54.840 0.018 0.000 0.807 121 L CB 1.426 43.462 42.059 -0.039 0.000 1.209 121 L HN 0.662 nan 8.230 nan 0.000 0.423 122 D N 2.582 123.076 120.400 0.158 0.000 2.661 122 D HA 0.268 4.905 4.640 -0.005 0.000 0.228 122 D C -0.990 175.471 176.300 0.268 0.000 1.210 122 D CA -0.527 53.578 54.000 0.175 0.000 0.826 122 D CB 2.216 43.089 40.800 0.121 0.000 1.542 122 D HN 0.426 nan 8.370 nan 0.000 0.447 123 S N 0.910 116.731 115.700 0.202 0.000 2.549 123 S HA 0.108 4.575 4.470 -0.005 0.000 0.279 123 S C 0.385 175.033 174.600 0.079 0.000 1.321 123 S CA -0.276 57.968 58.200 0.073 0.000 1.054 123 S CB 0.742 63.943 63.200 0.002 0.000 0.899 123 S HN 0.444 nan 8.310 nan 0.000 0.497 124 F N 2.628 122.493 119.950 -0.142 0.000 2.480 124 F HA 0.415 4.946 4.527 0.006 0.000 0.280 124 F C 0.614 176.363 175.800 -0.086 0.000 1.002 124 F CA 0.272 58.223 58.000 -0.082 0.000 1.325 124 F CB 0.332 39.295 39.000 -0.063 0.000 1.134 124 F HN 0.546 nan 8.300 nan 0.000 0.646 125 N N -1.026 117.610 118.700 -0.107 0.000 3.046 125 N HA 0.202 4.939 4.740 -0.005 0.000 0.243 125 N C -2.246 173.247 175.510 -0.029 0.000 1.452 125 N CA -0.508 52.452 53.050 -0.151 0.000 0.882 125 N CB 1.206 39.574 38.487 -0.199 0.000 1.425 125 N HN 0.240 nan 8.380 nan 0.000 0.517 126 H N -0.375 118.630 119.070 -0.109 0.000 2.865 126 H HA 0.683 5.236 4.556 -0.006 0.000 0.362 126 H C -1.410 173.892 175.328 -0.044 0.000 1.114 126 H CA -0.552 55.454 56.048 -0.070 0.000 1.208 126 H CB 1.002 30.727 29.762 -0.062 0.000 1.727 126 H HN 0.366 nan 8.280 nan 0.000 0.534 127 V N 2.196 121.761 119.914 -0.582 0.000 2.962 127 V HA 0.792 4.909 4.120 -0.005 0.000 0.313 127 V C -0.881 174.886 176.094 -0.546 0.000 1.099 127 V CA -0.725 61.321 62.300 -0.423 0.000 0.971 127 V CB 1.849 33.555 31.823 -0.195 0.000 1.028 127 V HN 1.051 nan 8.190 nan 0.000 0.430 128 E N 1.043 121.083 120.200 -0.267 0.000 2.423 128 E HA 0.635 4.982 4.350 -0.005 0.000 0.280 128 E C 0.246 176.809 176.600 -0.062 0.000 1.030 128 E CA -0.727 55.594 56.400 -0.132 0.000 0.812 128 E CB 1.410 31.103 29.700 -0.012 0.000 1.313 128 E HN 2.252 nan 8.360 nan 0.000 0.456 129 G N 0.545 109.334 108.800 -0.018 0.000 2.176 129 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.252 129 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.252 129 G C -0.459 174.295 174.900 -0.243 0.000 1.024 129 G CA 0.350 45.407 45.100 -0.073 0.000 0.755 129 G HN 0.230 nan 8.290 nan 0.000 0.507 130 L N 0.798 121.915 121.223 -0.177 0.000 2.326 130 L HA 0.732 5.069 4.340 -0.005 0.000 0.278 130 L C 1.168 177.898 176.870 -0.234 0.000 1.092 130 L CA 0.242 54.971 54.840 -0.185 0.000 0.810 130 L CB 1.061 43.056 42.059 -0.107 0.000 1.153 130 L HN 0.513 nan 8.230 nan 0.000 0.439 131 A N 5.149 127.828 122.820 -0.235 0.000 2.466 131 A HA 0.348 4.665 4.320 -0.005 0.000 0.238 131 A C -1.496 176.056 177.584 -0.054 0.000 1.074 131 A CA -0.689 51.251 52.037 -0.162 0.000 0.774 131 A CB -0.403 18.524 19.000 -0.122 0.000 1.015 131 A HN 0.742 nan 8.150 nan 0.000 0.498 132 P HA -0.139 nan 4.420 nan 0.000 0.219 132 P C 0.646 177.946 177.300 -0.000 0.000 1.146 132 P CA 1.599 64.711 63.100 0.020 0.000 0.808 132 P CB -0.017 31.709 31.700 0.042 0.000 0.779 133 N N -1.283 117.411 118.700 -0.009 0.000 2.270 133 N HA -0.017 4.720 4.740 -0.005 0.000 0.198 133 N C 0.137 175.635 175.510 -0.021 0.000 1.117 133 N CA 0.101 53.144 53.050 -0.012 0.000 0.845 133 N CB -0.579 37.903 38.487 -0.008 0.000 0.980 133 N HN 0.149 nan 8.380 nan 0.000 0.486 134 E N 0.359 120.540 120.200 -0.031 0.000 2.373 134 E HA 0.010 4.357 4.350 -0.005 0.000 0.263 134 E C -0.903 175.680 176.600 -0.029 0.000 1.073 134 E CA -0.448 55.930 56.400 -0.037 0.000 0.894 134 E CB 0.757 30.423 29.700 -0.056 0.000 1.008 134 E HN 0.128 nan 8.360 nan 0.000 0.420 135 D N 2.427 122.812 120.400 -0.026 0.000 2.383 135 D HA 0.020 4.657 4.640 -0.005 0.000 0.245 135 D C 0.724 177.011 176.300 -0.021 0.000 1.263 135 D CA -0.043 53.946 54.000 -0.019 0.000 0.936 135 D CB 0.749 41.541 40.800 -0.015 0.000 1.053 135 D HN 0.113 nan 8.370 nan 0.000 0.507 136 V N 4.985 124.886 119.914 -0.021 0.000 2.343 136 V HA -0.222 3.895 4.120 -0.005 0.000 0.247 136 V C 2.320 178.406 176.094 -0.012 0.000 1.051 136 V CA 0.826 63.111 62.300 -0.025 0.000 1.036 136 V CB -0.270 31.538 31.823 -0.025 0.000 0.654 136 V HN 0.623 nan 8.190 nan 0.000 0.451 137 I N -0.045 120.523 120.570 -0.004 0.000 2.179 137 I HA -0.220 3.947 4.170 -0.005 0.000 0.242 137 I C 2.537 178.663 176.117 0.015 0.000 1.088 137 I CA 1.672 62.976 61.300 0.007 0.000 1.357 137 I CB -1.208 36.793 38.000 0.003 0.000 1.051 137 I HN 0.377 nan 8.210 nan 0.000 0.409 138 Q N 1.232 121.035 119.800 0.005 0.000 2.124 138 Q HA -0.094 4.243 4.340 -0.005 0.000 0.202 138 Q C 2.241 178.245 176.000 0.007 0.000 0.977 138 Q CA 2.181 57.989 55.803 0.008 0.000 0.850 138 Q CB -0.336 28.401 28.738 -0.001 0.000 0.901 138 Q HN 0.458 nan 8.270 nan 0.000 0.429 139 A N -0.062 122.754 122.820 -0.006 0.000 1.902 139 A HA -0.129 4.188 4.320 -0.005 0.000 0.217 139 A C 2.070 179.650 177.584 -0.007 0.000 1.181 139 A CA 1.377 53.403 52.037 -0.018 0.000 0.623 139 A CB -0.721 18.256 19.000 -0.038 0.000 0.818 139 A HN 0.451 nan 8.150 nan 0.000 0.443 140 L N -1.019 120.214 121.223 0.017 0.000 2.201 140 L HA -0.127 4.210 4.340 -0.005 0.000 0.212 140 L C 2.374 179.326 176.870 0.136 0.000 1.105 140 L CA 1.199 56.077 54.840 0.063 0.000 0.775 140 L CB -0.243 41.870 42.059 0.090 0.000 0.913 140 L HN 0.356 nan 8.230 nan 0.000 0.440 141 K N -0.966 119.502 120.400 0.113 0.000 2.228 141 K HA 0.020 4.337 4.320 -0.005 0.000 0.202 141 K C 0.951 177.589 176.600 0.063 0.000 1.051 141 K CA 0.397 56.767 56.287 0.138 0.000 0.960 141 K CB -0.008 32.547 32.500 0.092 0.000 0.743 141 K HN 0.250 nan 8.250 nan 0.000 0.458 142 T N 0.000 114.566 114.554 0.020 0.000 3.816 142 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 142 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 142 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 142 T HN 0.000 nan 8.240 nan 0.000 0.658