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_Q 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 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 V N 2.716 122.648 119.914 0.032 0.000 2.572 2 V HA 0.200 4.313 4.120 -0.011 0.000 0.291 2 V C 0.218 176.340 176.094 0.047 0.000 1.039 2 V CA -0.365 61.957 62.300 0.037 0.000 1.055 2 V CB 0.369 32.211 31.823 0.031 0.000 0.969 2 V HN 0.774 nan 8.190 nan 0.000 0.482 3 N N 6.400 125.137 118.700 0.061 0.000 2.411 3 N HA 0.132 4.866 4.740 -0.011 0.000 0.265 3 N C -2.076 173.463 175.510 0.049 0.000 1.266 3 N CA -0.866 52.226 53.050 0.070 0.000 0.889 3 N CB 0.420 38.969 38.487 0.103 0.000 1.069 3 N HN 0.514 nan 8.380 nan 0.000 0.476 4 P HA 0.145 nan 4.420 nan 0.000 0.274 4 P C -0.634 176.694 177.300 0.045 0.000 1.231 4 P CA -0.191 62.938 63.100 0.048 0.000 0.790 4 P CB 0.712 32.446 31.700 0.056 0.000 0.951 5 T N 1.021 115.612 114.554 0.062 0.000 2.792 5 T HA 0.471 4.814 4.350 -0.011 0.000 0.280 5 T C 0.013 174.792 174.700 0.131 0.000 0.990 5 T CA -0.473 61.672 62.100 0.076 0.000 0.960 5 T CB 1.014 69.918 68.868 0.061 0.000 0.939 5 T HN 0.360 nan 8.240 nan 0.000 0.439 6 V N 1.125 121.142 119.914 0.171 0.000 2.960 6 V HA 0.972 5.086 4.120 -0.011 0.000 0.315 6 V C -0.905 175.344 176.094 0.257 0.000 1.087 6 V CA -1.445 60.975 62.300 0.200 0.000 0.982 6 V CB 1.496 33.432 31.823 0.189 0.000 1.039 6 V HN 0.799 nan 8.190 nan 0.000 0.437 7 F N 0.912 120.962 119.950 0.167 0.000 2.563 7 F HA 0.921 5.442 4.527 -0.010 0.000 0.316 7 F C -1.622 174.427 175.800 0.416 0.000 1.076 7 F CA -1.399 56.688 58.000 0.145 0.000 0.921 7 F CB 1.796 40.851 39.000 0.091 0.000 1.209 7 F HN 0.407 nan 8.300 nan 0.000 0.462 8 F N 1.772 121.909 119.950 0.313 0.000 2.482 8 F HA 0.368 4.890 4.527 -0.009 0.000 0.331 8 F C -0.418 175.580 175.800 0.330 0.000 1.115 8 F CA -1.588 56.578 58.000 0.276 0.000 0.955 8 F CB 1.614 40.844 39.000 0.385 0.000 1.136 8 F HN 0.487 nan 8.300 nan 0.000 0.452 9 D N 4.554 125.252 120.400 0.496 0.000 2.359 9 D HA 0.265 4.899 4.640 -0.011 0.000 0.230 9 D C 0.167 176.608 176.300 0.235 0.000 1.118 9 D CA -0.044 54.150 54.000 0.325 0.000 0.844 9 D CB 1.622 42.590 40.800 0.281 0.000 1.059 9 D HN 0.112 nan 8.370 nan 0.000 0.493 10 I N 1.676 122.370 120.570 0.205 0.000 2.396 10 I HA 0.407 4.571 4.170 -0.011 0.000 0.292 10 I C 0.665 176.838 176.117 0.094 0.000 0.999 10 I CA -0.720 60.676 61.300 0.160 0.000 1.310 10 I CB 0.929 39.012 38.000 0.138 0.000 1.404 10 I HN 0.227 nan 8.210 nan 0.000 0.496 11 A N 6.392 129.253 122.820 0.067 0.000 2.356 11 A HA 0.770 5.084 4.320 -0.011 0.000 0.323 11 A C -0.806 176.757 177.584 -0.035 0.000 1.119 11 A CA -0.532 51.517 52.037 0.020 0.000 0.790 11 A CB 1.658 20.670 19.000 0.019 0.000 1.273 11 A HN 0.411 nan 8.150 nan 0.000 0.452 12 V N 2.870 122.729 119.914 -0.092 0.000 2.357 12 V HA 0.362 4.475 4.120 -0.011 0.000 0.284 12 V C 0.383 176.365 176.094 -0.186 0.000 1.018 12 V CA -0.038 62.123 62.300 -0.233 0.000 0.841 12 V CB 0.616 32.208 31.823 -0.386 0.000 0.991 12 V HN 1.104 nan 8.190 nan 0.000 0.437 13 D N 4.635 124.930 120.400 -0.175 0.000 4.495 13 D HA -0.241 4.392 4.640 -0.011 0.000 0.232 13 D C 1.367 177.632 176.300 -0.058 0.000 0.952 13 D CA 2.678 56.617 54.000 -0.101 0.000 2.071 13 D CB -1.028 39.716 40.800 -0.093 0.000 1.145 13 D HN 0.931 nan 8.370 nan 0.000 0.411 14 G N -0.003 108.768 108.800 -0.048 0.000 4.517 14 G HA2 0.175 4.129 3.960 -0.011 0.000 0.258 14 G HA3 0.175 4.129 3.960 -0.011 0.000 0.258 14 G C -0.450 174.441 174.900 -0.016 0.000 1.038 14 G CA -0.212 44.874 45.100 -0.024 0.000 0.810 14 G HN 0.124 nan 8.290 nan 0.000 0.383 15 E N 1.958 122.142 120.200 -0.026 0.000 2.200 15 E HA 0.298 4.641 4.350 -0.011 0.000 0.283 15 E C -2.653 173.947 176.600 -0.000 0.000 1.015 15 E CA -2.022 54.372 56.400 -0.010 0.000 0.819 15 E CB 1.823 31.516 29.700 -0.011 0.000 1.081 15 E HN 0.019 nan 8.360 nan 0.000 0.397 16 P HA -0.068 nan 4.420 nan 0.000 0.261 16 P C 0.211 177.530 177.300 0.032 0.000 1.183 16 P CA 0.110 63.227 63.100 0.029 0.000 0.761 16 P CB 0.478 32.196 31.700 0.030 0.000 0.785 17 L N 3.587 124.835 121.223 0.042 0.000 2.347 17 L HA 0.560 4.893 4.340 -0.011 0.000 0.196 17 L C 0.862 177.763 176.870 0.051 0.000 1.072 17 L CA 1.753 56.623 54.840 0.051 0.000 0.817 17 L CB -0.441 41.654 42.059 0.060 0.000 1.029 17 L HN 0.598 nan 8.230 nan 0.000 0.478 18 G N -0.788 108.048 108.800 0.059 0.000 2.324 18 G HA2 0.227 4.180 3.960 -0.011 0.000 0.293 18 G HA3 0.227 4.180 3.960 -0.011 0.000 0.293 18 G C -1.614 173.332 174.900 0.077 0.000 1.297 18 G CA -0.766 44.365 45.100 0.052 0.000 0.853 18 G HN 0.174 nan 8.290 nan 0.000 0.535 19 R N -0.527 120.006 120.500 0.056 0.000 2.407 19 R HA 0.703 5.036 4.340 -0.011 0.000 0.303 19 R C -0.903 175.410 176.300 0.022 0.000 0.981 19 R CA -0.491 55.657 56.100 0.081 0.000 0.905 19 R CB 1.640 31.963 30.300 0.039 0.000 1.099 19 R HN 0.401 nan 8.270 nan 0.000 0.459 20 V N 3.522 123.448 119.914 0.019 0.000 2.495 20 V HA 0.386 4.499 4.120 -0.011 0.000 0.298 20 V C -0.371 175.489 176.094 -0.390 0.000 1.031 20 V CA -0.710 61.458 62.300 -0.221 0.000 0.871 20 V CB 1.629 33.289 31.823 -0.271 0.000 0.988 20 V HN 0.965 nan 8.190 nan 0.000 0.432 21 S N 4.055 119.467 115.700 -0.480 0.000 2.532 21 S HA 0.876 5.339 4.470 -0.011 0.000 0.301 21 S C -1.153 173.032 174.600 -0.692 0.000 1.083 21 S CA -0.562 57.379 58.200 -0.431 0.000 1.025 21 S CB 1.569 64.692 63.200 -0.128 0.000 1.056 21 S HN 0.329 nan 8.310 nan 0.000 0.494 22 F N 0.572 120.433 119.950 -0.149 0.000 2.540 22 F HA 0.504 5.025 4.527 -0.010 0.000 0.317 22 F C 0.303 175.972 175.800 -0.219 0.000 1.104 22 F CA -0.814 57.038 58.000 -0.248 0.000 0.913 22 F CB 1.827 40.606 39.000 -0.368 0.000 1.170 22 F HN 0.783 nan 8.300 nan 0.000 0.450 23 E N 3.956 124.088 120.200 -0.114 0.000 2.259 23 E HA 0.476 4.820 4.350 -0.011 0.000 0.281 23 E C -1.443 174.885 176.600 -0.454 0.000 1.027 23 E CA -0.451 55.829 56.400 -0.199 0.000 0.838 23 E CB 0.834 30.436 29.700 -0.164 0.000 1.066 23 E HN 0.630 nan 8.360 nan 0.000 0.401 24 L N 4.804 125.851 121.223 -0.293 0.000 2.282 24 L HA 0.324 4.657 4.340 -0.011 0.000 0.288 24 L C -0.481 176.282 176.870 -0.178 0.000 1.033 24 L CA -0.956 53.701 54.840 -0.304 0.000 0.807 24 L CB 0.732 42.771 42.059 -0.033 0.000 1.209 24 L HN 0.643 nan 8.230 nan 0.000 0.423 25 F N 2.228 122.190 119.950 0.021 0.000 2.659 25 F HA 0.181 4.702 4.527 -0.010 0.000 0.360 25 F C 1.455 177.281 175.800 0.044 0.000 1.218 25 F CA -0.536 57.474 58.000 0.018 0.000 1.317 25 F CB -0.432 38.563 39.000 -0.010 0.000 1.697 25 F HN 0.594 nan 8.300 nan 0.000 0.637 26 A N 0.554 123.484 122.820 0.184 0.000 2.121 26 A HA -0.173 4.141 4.320 -0.011 0.000 0.218 26 A C 2.032 179.679 177.584 0.105 0.000 1.154 26 A CA 1.504 53.615 52.037 0.124 0.000 0.679 26 A CB -0.485 18.568 19.000 0.088 0.000 0.795 26 A HN 0.536 nan 8.150 nan 0.000 0.458 27 D N -1.054 119.418 120.400 0.119 0.000 2.363 27 D HA -0.058 4.576 4.640 -0.011 0.000 0.220 27 D C 1.316 177.648 176.300 0.053 0.000 0.994 27 D CA 0.743 54.787 54.000 0.073 0.000 0.890 27 D CB 0.022 40.859 40.800 0.062 0.000 0.906 27 D HN 0.286 nan 8.370 nan 0.000 0.530 28 K N -0.014 120.434 120.400 0.080 0.000 2.380 28 K HA 0.151 4.465 4.320 -0.011 0.000 0.200 28 K C 0.650 177.285 176.600 0.059 0.000 1.201 28 K CA 0.617 56.934 56.287 0.049 0.000 0.916 28 K CB 1.609 34.126 32.500 0.028 0.000 1.187 28 K HN 0.174 nan 8.250 nan 0.000 0.498 29 V N 0.674 120.649 119.914 0.102 0.000 2.462 29 V HA 0.282 4.396 4.120 -0.011 0.000 0.257 29 V C -2.263 173.885 176.094 0.090 0.000 0.944 29 V CA -1.411 60.942 62.300 0.088 0.000 0.903 29 V CB 1.336 33.230 31.823 0.119 0.000 1.128 29 V HN -0.128 nan 8.190 nan 0.000 0.486 30 P HA -0.142 nan 4.420 nan 0.000 0.218 30 P C 1.424 178.747 177.300 0.039 0.000 1.149 30 P CA 1.357 64.488 63.100 0.051 0.000 0.817 30 P CB 0.636 32.353 31.700 0.029 0.000 0.785 31 K N -0.356 120.048 120.400 0.006 0.000 2.062 31 K HA -0.056 4.258 4.320 -0.011 0.000 0.205 31 K C 1.953 178.570 176.600 0.027 0.000 1.051 31 K CA 1.621 57.878 56.287 -0.050 0.000 0.941 31 K CB -0.357 32.017 32.500 -0.211 0.000 0.719 31 K HN -0.003 nan 8.250 nan 0.000 0.440 32 T N 0.771 115.383 114.554 0.096 0.000 2.777 32 T HA -0.077 4.266 4.350 -0.011 0.000 0.266 32 T C 1.880 176.555 174.700 -0.043 0.000 1.040 32 T CA 1.196 63.361 62.100 0.108 0.000 1.141 32 T CB -0.263 68.652 68.868 0.079 0.000 0.868 32 T HN 0.365 nan 8.240 nan 0.000 0.444 33 A N 1.658 124.510 122.820 0.053 0.000 1.908 33 A HA -0.153 4.161 4.320 -0.011 0.000 0.218 33 A C 2.227 179.875 177.584 0.107 0.000 1.181 33 A CA 2.054 54.161 52.037 0.117 0.000 0.627 33 A CB -0.651 18.431 19.000 0.136 0.000 0.818 33 A HN 0.469 nan 8.150 nan 0.000 0.445 34 E N 0.659 120.904 120.200 0.075 0.000 2.077 34 E HA -0.220 4.123 4.350 -0.011 0.000 0.193 34 E C 1.802 178.389 176.600 -0.022 0.000 0.989 34 E CA 1.775 58.201 56.400 0.043 0.000 0.800 34 E CB -0.460 29.279 29.700 0.065 0.000 0.746 34 E HN 0.624 nan 8.360 nan 0.000 0.452 35 N N -0.743 117.939 118.700 -0.029 0.000 2.043 35 N HA -0.192 4.542 4.740 -0.011 0.000 0.193 35 N C 1.658 177.140 175.510 -0.047 0.000 1.037 35 N CA 1.676 54.641 53.050 -0.141 0.000 0.851 35 N CB -0.621 37.821 38.487 -0.075 0.000 1.027 35 N HN 0.268 nan 8.380 nan 0.000 0.422 36 F N 1.436 121.336 119.950 -0.084 0.000 2.095 36 F HA -0.072 4.448 4.527 -0.010 0.000 0.298 36 F C 2.629 178.439 175.800 0.016 0.000 1.104 36 F CA 1.453 59.472 58.000 0.032 0.000 1.232 36 F CB -0.346 38.667 39.000 0.021 0.000 0.987 36 F HN 0.031 nan 8.300 nan 0.000 0.475 37 R N 0.386 120.974 120.500 0.148 0.000 2.080 37 R HA -0.209 4.125 4.340 -0.011 0.000 0.236 37 R C 2.303 178.528 176.300 -0.126 0.000 1.137 37 R CA 1.635 57.756 56.100 0.034 0.000 0.943 37 R CB -0.803 29.529 30.300 0.053 0.000 0.846 37 R HN 0.383 nan 8.270 nan 0.000 0.431 38 A N 0.884 123.596 122.820 -0.181 0.000 1.930 38 A HA -0.082 4.232 4.320 -0.011 0.000 0.217 38 A C 2.237 179.575 177.584 -0.410 0.000 1.175 38 A CA 1.012 52.884 52.037 -0.276 0.000 0.627 38 A CB -0.398 18.422 19.000 -0.300 0.000 0.815 38 A HN 0.352 nan 8.150 nan 0.000 0.443 39 L N -0.470 120.449 121.223 -0.505 0.000 2.201 39 L HA -0.109 4.225 4.340 -0.011 0.000 0.212 39 L C 2.626 179.061 176.870 -0.725 0.000 1.105 39 L CA 1.163 55.524 54.840 -0.798 0.000 0.775 39 L CB -0.236 41.104 42.059 -1.198 0.000 0.913 39 L HN 0.291 nan 8.230 nan 0.000 0.440 40 S N -0.941 114.491 115.700 -0.448 0.000 2.414 40 S HA -0.124 4.340 4.470 -0.011 0.000 0.227 40 S C 2.071 176.535 174.600 -0.226 0.000 1.022 40 S CA 1.597 59.671 58.200 -0.209 0.000 0.958 40 S CB -0.171 62.953 63.200 -0.126 0.000 0.797 40 S HN 0.629 nan 8.310 nan 0.000 0.493 41 T N -1.481 112.931 114.554 -0.235 0.000 3.014 41 T HA 0.296 4.639 4.350 -0.011 0.000 0.263 41 T C 1.623 176.189 174.700 -0.224 0.000 1.078 41 T CA 0.991 62.976 62.100 -0.192 0.000 1.135 41 T CB -0.322 68.457 68.868 -0.148 0.000 0.895 41 T HN 0.539 nan 8.240 nan 0.000 0.480 42 G N 2.340 110.948 108.800 -0.320 0.000 2.143 42 G HA2 -0.331 3.622 3.960 -0.011 0.000 0.248 42 G HA3 -0.331 3.622 3.960 -0.011 0.000 0.248 42 G C 0.634 175.326 174.900 -0.347 0.000 0.991 42 G CA 0.598 45.481 45.100 -0.360 0.000 0.689 42 G HN 0.802 nan 8.290 nan 0.000 0.522 43 E N -0.211 119.795 120.200 -0.324 0.000 2.338 43 E HA -0.052 4.292 4.350 -0.011 0.000 0.197 43 E C 1.683 178.092 176.600 -0.319 0.000 1.007 43 E CA 0.898 57.140 56.400 -0.264 0.000 0.849 43 E CB -0.104 29.473 29.700 -0.205 0.000 0.774 43 E HN 0.331 nan 8.360 nan 0.000 0.506 44 K N 0.116 120.210 120.400 -0.509 0.000 2.444 44 K HA 0.103 4.416 4.320 -0.011 0.000 0.193 44 K C 1.195 177.452 176.600 -0.572 0.000 1.024 44 K CA 0.713 56.637 56.287 -0.604 0.000 1.077 44 K CB 0.814 32.759 32.500 -0.925 0.000 0.833 44 K HN 0.396 nan 8.250 nan 0.000 0.517 45 G N 1.566 110.097 108.800 -0.449 0.000 2.176 45 G HA2 -0.243 3.711 3.960 -0.011 0.000 0.232 45 G HA3 -0.243 3.711 3.960 -0.011 0.000 0.232 45 G C -0.015 174.831 174.900 -0.090 0.000 0.986 45 G CA 0.234 45.217 45.100 -0.196 0.000 0.643 45 G HN 0.346 nan 8.290 nan 0.000 0.522 46 F N -2.185 117.629 119.950 -0.226 0.000 2.686 46 F HA 0.864 5.388 4.527 -0.005 0.000 0.311 46 F C 0.440 175.846 175.800 -0.658 0.000 1.128 46 F CA -0.553 57.240 58.000 -0.345 0.000 0.946 46 F CB 1.138 40.024 39.000 -0.190 0.000 1.336 46 F HN 1.157 nan 8.300 nan 0.000 0.457 47 G N 0.199 108.484 108.800 -0.859 0.000 2.367 47 G HA2 0.131 4.084 3.960 -0.011 0.000 0.272 47 G HA3 0.131 4.084 3.960 -0.011 0.000 0.272 47 G C -1.311 173.082 174.900 -0.845 0.000 1.271 47 G CA -0.517 43.886 45.100 -1.162 0.000 0.893 47 G HN 0.613 nan 8.290 nan 0.000 0.485 48 Y N 0.740 120.774 120.300 -0.443 0.000 2.457 48 Y HA 0.254 4.797 4.550 -0.012 0.000 0.292 48 Y C 1.943 177.704 175.900 -0.233 0.000 1.125 48 Y CA 0.664 58.602 58.100 -0.270 0.000 1.254 48 Y CB -0.028 38.229 38.460 -0.339 0.000 1.012 48 Y HN 0.367 nan 8.280 nan 0.000 0.555 49 K N 0.379 120.723 120.400 -0.093 0.000 2.472 49 K HA 0.181 4.495 4.320 -0.011 0.000 0.280 49 K C 1.175 177.760 176.600 -0.026 0.000 1.028 49 K CA 1.088 57.329 56.287 -0.076 0.000 1.045 49 K CB -0.209 32.241 32.500 -0.083 0.000 0.902 49 K HN 0.518 nan 8.250 nan 0.000 0.478 50 G N 2.317 111.108 108.800 -0.014 0.000 2.199 50 G HA2 -0.316 3.637 3.960 -0.011 0.000 0.254 50 G HA3 -0.316 3.637 3.960 -0.011 0.000 0.254 50 G C 0.056 174.969 174.900 0.023 0.000 0.982 50 G CA 0.425 45.529 45.100 0.005 0.000 0.632 50 G HN 0.836 nan 8.290 nan 0.000 0.529 51 S N -0.439 115.294 115.700 0.054 0.000 2.645 51 S HA 0.681 5.144 4.470 -0.011 0.000 0.266 51 S C 0.768 175.398 174.600 0.050 0.000 1.258 51 S CA 0.023 58.290 58.200 0.112 0.000 0.990 51 S CB 1.780 65.110 63.200 0.216 0.000 0.967 51 S HN 1.815 nan 8.310 nan 0.000 0.556 52 C N -0.122 119.224 119.300 0.076 0.000 2.595 52 C HA 0.831 5.285 4.460 -0.011 0.000 0.338 52 C C -0.653 174.358 174.990 0.036 0.000 1.219 52 C CA -1.300 57.779 59.018 0.102 0.000 1.811 52 C CB -0.323 27.487 27.740 0.117 0.000 2.313 52 C HN 0.715 nan 8.230 nan 0.000 0.499 53 F N 2.847 122.832 119.950 0.058 0.000 2.368 53 F HA 0.316 4.837 4.527 -0.009 0.000 0.362 53 F C 1.994 177.795 175.800 0.001 0.000 1.137 53 F CA -0.182 57.817 58.000 -0.001 0.000 1.161 53 F CB 0.169 39.171 39.000 0.004 0.000 1.265 53 F HN 0.797 nan 8.300 nan 0.000 0.530 54 H N 1.912 121.036 119.070 0.089 0.000 2.512 54 H HA 0.150 4.702 4.556 -0.007 0.000 0.279 54 H C 0.392 175.767 175.328 0.079 0.000 0.999 54 H CA 0.259 56.351 56.048 0.073 0.000 1.283 54 H CB 0.385 30.168 29.762 0.035 0.000 1.421 54 H HN 0.463 nan 8.280 nan 0.000 0.554 55 R N 0.873 121.163 120.500 -0.349 0.000 2.507 55 R HA 0.489 4.823 4.340 -0.011 0.000 0.298 55 R C -1.689 174.552 176.300 -0.098 0.000 1.087 55 R CA -0.372 55.610 56.100 -0.196 0.000 0.917 55 R CB 1.039 31.166 30.300 -0.288 0.000 1.173 55 R HN 0.109 nan 8.270 nan 0.000 0.472 56 I N 6.443 127.013 120.570 0.001 0.000 2.447 56 I HA 0.383 4.547 4.170 -0.011 0.000 0.287 56 I C -0.545 175.602 176.117 0.050 0.000 1.023 56 I CA -0.756 60.559 61.300 0.025 0.000 1.083 56 I CB 2.101 40.136 38.000 0.059 0.000 1.245 56 I HN 0.511 nan 8.210 nan 0.000 0.434 57 I N 8.061 128.666 120.570 0.059 0.000 2.420 57 I HA 0.332 4.496 4.170 -0.011 0.000 0.282 57 I C -2.411 173.793 176.117 0.146 0.000 1.019 57 I CA -2.021 59.359 61.300 0.134 0.000 1.130 57 I CB 1.599 39.761 38.000 0.270 0.000 1.262 57 I HN 0.192 nan 8.210 nan 0.000 0.454 58 P HA 0.078 nan 4.420 nan 0.000 0.265 58 P C 0.949 178.325 177.300 0.126 0.000 1.193 58 P CA 0.693 63.845 63.100 0.087 0.000 0.765 58 P CB 0.683 32.411 31.700 0.047 0.000 0.823 59 G N 1.420 110.300 108.800 0.132 0.000 2.176 59 G HA2 -0.329 3.625 3.960 -0.011 0.000 0.253 59 G HA3 -0.329 3.625 3.960 -0.011 0.000 0.253 59 G C 0.257 175.327 174.900 0.283 0.000 0.979 59 G CA 0.244 45.440 45.100 0.160 0.000 0.641 59 G HN 0.517 nan 8.290 nan 0.000 0.530 60 F N 0.523 120.530 119.950 0.096 0.000 2.043 60 F HA 0.747 5.268 4.527 -0.011 0.000 0.236 60 F C 0.444 176.316 175.800 0.120 0.000 1.117 60 F CA 1.521 59.598 58.000 0.129 0.000 1.263 60 F CB 0.195 39.266 39.000 0.119 0.000 1.642 60 F HN 0.550 nan 8.300 nan 0.000 0.518 61 M N -0.238 119.241 119.600 -0.202 0.000 2.895 61 M HA 0.491 4.964 4.480 -0.011 0.000 0.271 61 M C -2.017 174.201 176.300 -0.137 0.000 1.174 61 M CA -1.130 54.016 55.300 -0.256 0.000 0.816 61 M CB 1.675 33.962 32.600 -0.522 0.000 1.647 61 M HN -0.033 nan 8.290 nan 0.000 0.506 62 C N 1.448 120.755 119.300 0.013 0.000 2.319 62 C HA 0.775 5.228 4.460 -0.011 0.000 0.323 62 C C -0.530 174.601 174.990 0.234 0.000 1.277 62 C CA -0.372 58.703 59.018 0.096 0.000 1.517 62 C CB 0.980 28.740 27.740 0.034 0.000 2.206 62 C HN 0.862 nan 8.230 nan 0.000 0.486 63 Q N 1.908 121.759 119.800 0.086 0.000 2.293 63 Q HA 0.664 4.998 4.340 -0.011 0.000 0.261 63 Q C 0.006 175.803 176.000 -0.338 0.000 0.960 63 Q CA -0.021 55.710 55.803 -0.120 0.000 0.882 63 Q CB 1.555 30.125 28.738 -0.280 0.000 1.275 63 Q HN 0.992 nan 8.270 nan 0.000 0.445 64 G N 0.266 108.576 108.800 -0.817 0.000 2.911 64 G HA2 0.585 4.539 3.960 -0.011 0.000 0.299 64 G HA3 0.585 4.539 3.960 -0.011 0.000 0.299 64 G C 0.141 174.460 174.900 -0.968 0.000 1.283 64 G CA -0.179 44.266 45.100 -1.092 0.000 0.805 64 G HN 1.071 nan 8.290 nan 0.000 0.548 65 G N -0.715 107.744 108.800 -0.568 0.000 2.194 65 G HA2 -0.215 3.739 3.960 -0.011 0.000 0.236 65 G HA3 -0.215 3.739 3.960 -0.011 0.000 0.236 65 G C 0.246 175.317 174.900 0.285 0.000 0.987 65 G CA 0.731 45.887 45.100 0.095 0.000 0.635 65 G HN 0.977 nan 8.290 nan 0.000 0.520 66 D N 1.103 121.536 120.400 0.054 0.000 2.508 66 D HA 0.403 5.036 4.640 -0.011 0.000 0.224 66 D C 1.491 177.742 176.300 -0.082 0.000 1.171 66 D CA -0.787 53.145 54.000 -0.113 0.000 1.006 66 D CB -0.854 39.790 40.800 -0.260 0.000 1.073 66 D HN 0.399 nan 8.370 nan 0.000 0.513 67 F N 0.700 120.665 119.950 0.026 0.000 2.797 67 F HA 0.139 4.661 4.527 -0.009 0.000 0.302 67 F C 1.693 177.437 175.800 -0.092 0.000 1.130 67 F CA 0.405 58.440 58.000 0.060 0.000 1.387 67 F CB -0.481 38.594 39.000 0.124 0.000 1.107 67 F HN 0.152 nan 8.300 nan 0.000 0.577 68 T N -3.045 111.195 114.554 -0.524 0.000 3.000 68 T HA 0.280 4.624 4.350 -0.011 0.000 0.248 68 T C 1.648 175.977 174.700 -0.618 0.000 1.034 68 T CA -0.068 61.764 62.100 -0.447 0.000 1.060 68 T CB 0.008 68.619 68.868 -0.427 0.000 0.983 68 T HN 0.319 nan 8.240 nan 0.000 0.482 69 R N -0.145 119.902 120.500 -0.755 0.000 2.513 69 R HA 0.173 4.507 4.340 -0.011 0.000 0.245 69 R C -0.061 175.924 176.300 -0.526 0.000 0.908 69 R CA 0.241 55.996 56.100 -0.575 0.000 1.023 69 R CB 0.191 30.295 30.300 -0.326 0.000 1.338 69 R HN 0.503 nan 8.270 nan 0.000 0.575 70 H N 1.260 120.249 119.070 -0.135 0.000 2.776 70 H HA -0.139 4.411 4.556 -0.011 0.000 0.300 70 H C -0.030 175.196 175.328 -0.170 0.000 1.161 70 H CA 1.336 57.319 56.048 -0.108 0.000 1.147 70 H CB -1.965 27.781 29.762 -0.026 0.000 1.366 70 H HN 0.489 nan 8.280 nan 0.000 0.397 71 N N -2.051 116.453 118.700 -0.326 0.000 1.986 71 N HA 0.204 4.938 4.740 -0.011 0.000 0.227 71 N C 1.394 176.548 175.510 -0.593 0.000 1.387 71 N CA 0.808 53.656 53.050 -0.336 0.000 0.810 71 N CB 0.537 38.953 38.487 -0.118 0.000 1.140 71 N HN 0.419 nan 8.380 nan 0.000 0.504 72 G N -0.086 108.217 108.800 -0.827 0.000 2.201 72 G HA2 -0.296 3.658 3.960 -0.011 0.000 0.212 72 G HA3 -0.296 3.658 3.960 -0.011 0.000 0.212 72 G C 0.855 175.631 174.900 -0.207 0.000 0.994 72 G CA 0.688 45.498 45.100 -0.483 0.000 0.644 72 G HN 0.743 nan 8.290 nan 0.000 0.508 73 T N -1.550 112.876 114.554 -0.214 0.000 3.060 73 T HA 0.563 4.907 4.350 -0.011 0.000 0.249 73 T C 1.376 175.974 174.700 -0.170 0.000 1.079 73 T CA 1.308 63.319 62.100 -0.147 0.000 1.013 73 T CB 0.950 69.745 68.868 -0.122 0.000 0.975 73 T HN 1.368 nan 8.240 nan 0.000 0.518 74 G N -0.217 108.441 108.800 -0.236 0.000 3.212 74 G HA2 0.643 4.596 3.960 -0.011 0.000 0.188 74 G HA3 0.643 4.596 3.960 -0.011 0.000 0.188 74 G C 0.211 174.913 174.900 -0.330 0.000 1.254 74 G CA -0.407 44.522 45.100 -0.284 0.000 0.957 74 G HN 1.043 nan 8.290 nan 0.000 0.596 75 G N -0.972 107.503 108.800 -0.542 0.000 2.758 75 G HA2 0.364 4.317 3.960 -0.011 0.000 0.686 75 G HA3 0.364 4.317 3.960 -0.011 0.000 0.686 75 G C -0.434 174.182 174.900 -0.473 0.000 1.389 75 G CA 0.304 44.928 45.100 -0.792 0.000 0.845 75 G HN 1.398 nan 8.290 nan 0.000 0.572 76 K N -1.331 118.842 120.400 -0.378 0.000 2.556 76 K HA 0.802 5.115 4.320 -0.011 0.000 0.274 76 K C 0.150 176.858 176.600 0.179 0.000 0.966 76 K CA -0.284 55.959 56.287 -0.072 0.000 0.865 76 K CB 1.650 34.047 32.500 -0.172 0.000 1.444 76 K HN 1.571 nan 8.250 nan 0.000 0.433 77 S N 0.393 116.219 115.700 0.210 0.000 2.669 77 S HA 0.248 4.712 4.470 -0.011 0.000 0.270 77 S C 1.470 176.124 174.600 0.089 0.000 1.225 77 S CA -0.693 57.639 58.200 0.218 0.000 0.991 77 S CB 0.200 63.635 63.200 0.391 0.000 0.987 77 S HN 0.788 nan 8.310 nan 0.000 0.552 78 I N -1.995 118.449 120.570 -0.210 0.000 3.001 78 I HA 0.046 4.210 4.170 -0.011 0.000 0.268 78 I C 0.762 176.667 176.117 -0.353 0.000 1.267 78 I CA 0.791 61.917 61.300 -0.289 0.000 1.472 78 I CB -0.568 37.092 38.000 -0.567 0.000 1.089 78 I HN 0.597 nan 8.210 nan 0.000 0.468 79 Y N 2.270 122.552 120.300 -0.030 0.000 2.457 79 Y HA 0.595 5.138 4.550 -0.011 0.000 0.263 79 Y C 1.352 177.268 175.900 0.026 0.000 1.164 79 Y CA -0.075 57.996 58.100 -0.047 0.000 1.274 79 Y CB -0.101 38.261 38.460 -0.164 0.000 1.097 79 Y HN 0.371 nan 8.280 nan 0.000 0.523 80 G N 0.514 109.404 108.800 0.151 0.000 2.334 80 G HA2 -0.133 3.821 3.960 -0.011 0.000 0.315 80 G HA3 -0.133 3.821 3.960 -0.011 0.000 0.315 80 G C 0.440 175.409 174.900 0.114 0.000 1.284 80 G CA -0.246 44.922 45.100 0.114 0.000 0.985 80 G HN 0.211 nan 8.290 nan 0.000 0.504 81 E N -0.061 120.180 120.200 0.070 0.000 2.110 81 E HA -0.040 4.303 4.350 -0.011 0.000 0.193 81 E C 0.934 177.590 176.600 0.094 0.000 0.988 81 E CA 1.502 57.927 56.400 0.042 0.000 0.804 81 E CB -0.205 29.499 29.700 0.007 0.000 0.745 81 E HN 0.766 nan 8.360 nan 0.000 0.458 82 K N -0.159 120.329 120.400 0.147 0.000 2.536 82 K HA 0.488 4.802 4.320 -0.011 0.000 0.269 82 K C -1.155 175.626 176.600 0.303 0.000 0.965 82 K CA -1.016 55.374 56.287 0.172 0.000 0.860 82 K CB 1.660 34.197 32.500 0.062 0.000 1.423 82 K HN 0.082 nan 8.250 nan 0.000 0.438 83 F N -1.474 118.523 119.950 0.079 0.000 2.643 83 F HA 0.464 4.984 4.527 -0.012 0.000 0.314 83 F C -0.480 175.328 175.800 0.012 0.000 1.096 83 F CA -1.168 56.858 58.000 0.044 0.000 0.953 83 F CB 1.007 40.039 39.000 0.053 0.000 1.345 83 F HN 0.603 nan 8.300 nan 0.000 0.468 84 E N 0.482 120.722 120.200 0.066 0.000 2.408 84 E HA 0.041 4.384 4.350 -0.011 0.000 0.259 84 E C -1.013 175.499 176.600 -0.146 0.000 1.110 84 E CA -0.225 56.150 56.400 -0.042 0.000 0.929 84 E CB 0.254 29.960 29.700 0.010 0.000 0.971 84 E HN 0.600 nan 8.360 nan 0.000 0.438 85 D N 2.296 122.601 120.400 -0.158 0.000 2.363 85 D HA -0.030 4.603 4.640 -0.011 0.000 0.263 85 D C 0.820 176.957 176.300 -0.272 0.000 1.258 85 D CA 0.213 54.058 54.000 -0.258 0.000 0.907 85 D CB 0.868 41.513 40.800 -0.259 0.000 1.107 85 D HN 0.616 nan 8.370 nan 0.000 0.495 86 E N 2.571 122.645 120.200 -0.210 0.000 2.031 86 E HA -0.213 4.131 4.350 -0.011 0.000 0.193 86 E C 0.146 176.617 176.600 -0.215 0.000 0.994 86 E CA 1.120 57.442 56.400 -0.131 0.000 0.800 86 E CB 0.315 29.995 29.700 -0.034 0.000 0.752 86 E HN 0.668 nan 8.360 nan 0.000 0.447 87 N N -3.106 115.380 118.700 -0.357 0.000 3.227 87 N HA 0.101 4.835 4.740 -0.011 0.000 0.241 87 N C -1.403 173.782 175.510 -0.542 0.000 1.480 87 N CA -0.655 52.170 53.050 -0.375 0.000 0.886 87 N CB 0.012 38.424 38.487 -0.125 0.000 1.406 87 N HN -0.077 nan 8.380 nan 0.000 0.514 88 F N 0.051 120.025 119.950 0.041 0.000 2.881 88 F HA 0.532 5.052 4.527 -0.011 0.000 0.343 88 F C 1.093 176.908 175.800 0.025 0.000 1.233 88 F CA -0.732 57.294 58.000 0.045 0.000 1.262 88 F CB -0.296 38.737 39.000 0.056 0.000 0.980 88 F HN 0.433 nan 8.300 nan 0.000 0.506 89 I N -0.210 120.425 120.570 0.109 0.000 2.208 89 I HA -0.217 3.946 4.170 -0.011 0.000 0.245 89 I C 0.857 176.994 176.117 0.035 0.000 1.097 89 I CA 1.281 62.615 61.300 0.057 0.000 1.363 89 I CB -0.152 37.855 38.000 0.011 0.000 1.051 89 I HN 0.006 nan 8.210 nan 0.000 0.413 90 L N 1.486 122.722 121.223 0.023 0.000 2.334 90 L HA 0.316 4.650 4.340 -0.011 0.000 0.277 90 L C -0.038 176.817 176.870 -0.024 0.000 1.075 90 L CA -0.617 54.203 54.840 -0.034 0.000 0.804 90 L CB 0.765 42.779 42.059 -0.076 0.000 1.174 90 L HN -0.018 nan 8.230 nan 0.000 0.438 91 K N 0.489 120.860 120.400 -0.048 0.000 2.185 91 K HA 0.395 4.708 4.320 -0.011 0.000 0.240 91 K C -0.756 175.781 176.600 -0.106 0.000 0.983 91 K CA -0.952 55.322 56.287 -0.022 0.000 0.873 91 K CB 0.992 33.514 32.500 0.038 0.000 1.118 91 K HN 0.397 nan 8.250 nan 0.000 0.441 92 H N 0.751 119.825 119.070 0.007 0.000 3.109 92 H HA 0.069 4.618 4.556 -0.011 0.000 0.266 92 H C 0.866 176.180 175.328 -0.022 0.000 1.334 92 H CA 0.073 56.109 56.048 -0.019 0.000 1.456 92 H CB -0.053 29.678 29.762 -0.050 0.000 1.587 92 H HN 0.604 nan 8.280 nan 0.000 0.500 93 T N -0.488 114.099 114.554 0.056 0.000 3.051 93 T HA 0.354 4.697 4.350 -0.011 0.000 0.255 93 T C 1.153 175.880 174.700 0.046 0.000 1.085 93 T CA 0.315 62.438 62.100 0.039 0.000 1.109 93 T CB 0.534 69.408 68.868 0.011 0.000 0.921 93 T HN 0.639 nan 8.240 nan 0.000 0.488 94 G N 1.045 109.877 108.800 0.053 0.000 2.325 94 G HA2 0.472 4.425 3.960 -0.011 0.000 0.295 94 G HA3 0.472 4.425 3.960 -0.011 0.000 0.295 94 G C -3.345 171.590 174.900 0.058 0.000 1.274 94 G CA -1.118 44.015 45.100 0.056 0.000 0.857 94 G HN -0.015 nan 8.290 nan 0.000 0.499 95 P HA 0.378 nan 4.420 nan 0.000 0.268 95 P C 0.904 178.224 177.300 0.034 0.000 1.204 95 P CA 1.995 65.127 63.100 0.054 0.000 0.768 95 P CB 1.022 32.750 31.700 0.047 0.000 0.842 96 G N 2.560 111.379 108.800 0.031 0.000 2.195 96 G HA2 -0.186 3.768 3.960 -0.011 0.000 0.224 96 G HA3 -0.186 3.768 3.960 -0.011 0.000 0.224 96 G C 0.180 175.068 174.900 -0.019 0.000 0.990 96 G CA -0.588 44.519 45.100 0.012 0.000 0.639 96 G HN 0.451 nan 8.290 nan 0.000 0.514 97 I N 1.297 121.849 120.570 -0.031 0.000 2.618 97 I HA 0.291 4.454 4.170 -0.011 0.000 0.284 97 I C 0.400 176.361 176.117 -0.260 0.000 1.146 97 I CA -0.272 60.960 61.300 -0.113 0.000 1.425 97 I CB 1.063 39.022 38.000 -0.068 0.000 1.383 97 I HN 0.155 nan 8.210 nan 0.000 0.562 98 L N 7.196 128.130 121.223 -0.482 0.000 2.280 98 L HA 0.423 4.756 4.340 -0.011 0.000 0.287 98 L C -0.095 176.134 176.870 -1.067 0.000 1.023 98 L CA 0.445 54.784 54.840 -0.836 0.000 0.819 98 L CB 1.276 42.616 42.059 -1.199 0.000 1.212 98 L HN 0.638 nan 8.230 nan 0.000 0.420 99 S N 4.961 120.124 115.700 -0.894 0.000 2.588 99 S HA 0.689 5.152 4.470 -0.011 0.000 0.275 99 S C -0.804 173.772 174.600 -0.039 0.000 1.130 99 S CA -0.849 57.041 58.200 -0.516 0.000 0.855 99 S CB 1.165 63.994 63.200 -0.618 0.000 1.116 99 S HN 0.502 nan 8.310 nan 0.000 0.472 100 M N 3.235 123.102 119.600 0.445 0.000 2.162 100 M HA 0.389 4.862 4.480 -0.011 0.000 0.356 100 M C 0.517 177.262 176.300 0.742 0.000 1.303 100 M CA -0.354 55.266 55.300 0.533 0.000 1.116 100 M CB 0.229 33.021 32.600 0.321 0.000 1.632 100 M HN 0.796 nan 8.290 nan 0.000 0.469 101 A N 4.924 128.158 122.820 0.689 0.000 2.407 101 A HA 0.544 4.858 4.320 -0.011 0.000 0.248 101 A C 0.230 178.052 177.584 0.396 0.000 1.082 101 A CA -0.279 52.104 52.037 0.577 0.000 0.785 101 A CB 0.097 19.319 19.000 0.371 0.000 1.020 101 A HN 0.961 nan 8.150 nan 0.000 0.489 102 N N -1.399 117.504 118.700 0.338 0.000 3.243 102 N HA 0.610 5.344 4.740 -0.011 0.000 0.280 102 N C -0.820 174.759 175.510 0.115 0.000 1.545 102 N CA -0.102 53.039 53.050 0.151 0.000 0.854 102 N CB 1.255 39.770 38.487 0.046 0.000 1.612 102 N HN 0.712 nan 8.380 nan 0.000 0.577 103 A N -0.749 122.102 122.820 0.052 0.000 2.985 103 A HA 0.798 5.112 4.320 -0.011 0.000 0.303 103 A C 0.676 178.271 177.584 0.019 0.000 1.048 103 A CA 0.136 52.198 52.037 0.041 0.000 1.016 103 A CB -1.330 17.687 19.000 0.029 0.000 1.118 103 A HN 1.678 nan 8.150 nan 0.000 0.529 104 G N 0.130 108.931 108.800 0.003 0.000 2.498 104 G HA2 0.065 4.019 3.960 -0.011 0.000 0.651 104 G HA3 0.065 4.019 3.960 -0.011 0.000 0.651 104 G C -3.350 171.541 174.900 -0.014 0.000 1.284 104 G CA -0.830 44.266 45.100 -0.008 0.000 0.950 104 G HN 0.198 nan 8.290 nan 0.000 0.511 105 P HA 0.188 nan 4.420 nan 0.000 0.264 105 P C 0.172 177.478 177.300 0.009 0.000 1.183 105 P CA 0.577 63.694 63.100 0.029 0.000 0.763 105 P CB 0.139 31.863 31.700 0.039 0.000 0.807 106 N N 0.492 119.189 118.700 -0.004 0.000 2.725 106 N HA -0.139 4.595 4.740 -0.011 0.000 0.251 106 N C -0.122 175.351 175.510 -0.061 0.000 1.031 106 N CA 1.525 54.547 53.050 -0.046 0.000 0.720 106 N CB -1.991 36.489 38.487 -0.013 0.000 0.930 106 N HN 0.585 nan 8.380 nan 0.000 0.543 107 T N -4.173 110.331 114.554 -0.084 0.000 3.393 107 T HA 0.131 4.475 4.350 -0.011 0.000 0.298 107 T C 0.206 174.846 174.700 -0.101 0.000 1.004 107 T CA -0.629 61.434 62.100 -0.063 0.000 0.956 107 T CB 0.382 69.238 68.868 -0.020 0.000 1.182 107 T HN 0.071 nan 8.240 nan 0.000 0.497 108 N N 1.548 120.084 118.700 -0.272 0.000 2.454 108 N HA 0.333 5.067 4.740 -0.011 0.000 0.260 108 N C 0.801 176.224 175.510 -0.145 0.000 1.218 108 N CA 0.580 53.410 53.050 -0.367 0.000 0.904 108 N CB 1.564 39.447 38.487 -1.006 0.000 1.065 108 N HN 0.559 nan 8.380 nan 0.000 0.462 109 G N 0.424 109.273 108.800 0.081 0.000 2.667 109 G HA2 0.051 4.005 3.960 -0.011 0.000 0.209 109 G HA3 0.051 4.005 3.960 -0.011 0.000 0.209 109 G C 0.559 175.664 174.900 0.342 0.000 1.963 109 G CA 0.055 45.282 45.100 0.213 0.000 0.728 109 G HN 0.542 nan 8.290 nan 0.000 0.807 110 S N -0.799 115.088 115.700 0.312 0.000 2.733 110 S HA 0.313 4.776 4.470 -0.011 0.000 0.247 110 S C 0.460 175.426 174.600 0.610 0.000 1.043 110 S CA -0.203 58.303 58.200 0.510 0.000 1.066 110 S CB 0.345 63.903 63.200 0.597 0.000 1.045 110 S HN 0.370 nan 8.310 nan 0.000 0.586 111 Q N 1.258 121.283 119.800 0.376 0.000 2.288 111 Q HA 0.589 4.923 4.340 -0.011 0.000 0.254 111 Q C -0.854 175.397 176.000 0.418 0.000 0.932 111 Q CA -0.331 55.642 55.803 0.283 0.000 0.902 111 Q CB 0.829 29.664 28.738 0.163 0.000 1.203 111 Q HN 0.652 nan 8.270 nan 0.000 0.415 112 F N -0.048 120.097 119.950 0.324 0.000 2.664 112 F HA 0.791 5.312 4.527 -0.010 0.000 0.317 112 F C -1.374 174.643 175.800 0.363 0.000 1.108 112 F CA -1.633 56.585 58.000 0.363 0.000 0.957 112 F CB 1.091 40.334 39.000 0.404 0.000 1.365 112 F HN 0.403 nan 8.300 nan 0.000 0.475 113 F N -0.207 119.936 119.950 0.322 0.000 2.599 113 F HA 0.830 5.350 4.527 -0.011 0.000 0.311 113 F C -1.700 174.233 175.800 0.222 0.000 1.076 113 F CA -2.054 56.040 58.000 0.156 0.000 0.937 113 F CB 1.436 40.396 39.000 -0.067 0.000 1.282 113 F HN 0.465 nan 8.300 nan 0.000 0.460 114 I N 2.732 123.503 120.570 0.335 0.000 2.328 114 I HA 0.319 4.483 4.170 -0.011 0.000 0.287 114 I C -0.546 175.668 176.117 0.161 0.000 1.012 114 I CA -0.678 60.736 61.300 0.190 0.000 1.195 114 I CB 1.081 39.261 38.000 0.301 0.000 1.350 114 I HN 0.661 nan 8.210 nan 0.000 0.464 115 C N 3.872 123.242 119.300 0.116 0.000 2.662 115 C HA 0.157 4.611 4.460 -0.011 0.000 0.420 115 C C 1.820 176.871 174.990 0.102 0.000 1.314 115 C CA -0.192 58.909 59.018 0.138 0.000 1.963 115 C CB 0.011 27.840 27.740 0.149 0.000 2.686 115 C HN 0.873 nan 8.230 nan 0.000 0.609 116 T N -1.342 113.279 114.554 0.112 0.000 3.085 116 T HA 0.541 4.885 4.350 -0.011 0.000 0.264 116 T C 0.072 174.843 174.700 0.119 0.000 1.019 116 T CA 0.389 62.548 62.100 0.098 0.000 0.910 116 T CB 0.110 69.028 68.868 0.085 0.000 1.059 116 T HN 1.047 nan 8.240 nan 0.000 0.542 117 A N 0.814 123.725 122.820 0.152 0.000 2.588 117 A HA 0.709 5.022 4.320 -0.011 0.000 0.290 117 A C -1.198 176.465 177.584 0.131 0.000 1.136 117 A CA -1.153 50.975 52.037 0.151 0.000 0.681 117 A CB 1.075 20.197 19.000 0.205 0.000 1.282 117 A HN 0.222 nan 8.150 nan 0.000 0.421 118 K N 0.863 121.329 120.400 0.110 0.000 2.379 118 K HA 0.343 4.657 4.320 -0.011 0.000 0.284 118 K C -0.107 176.469 176.600 -0.040 0.000 1.044 118 K CA 0.793 57.119 56.287 0.065 0.000 0.974 118 K CB 0.237 32.783 32.500 0.077 0.000 0.962 118 K HN 0.714 nan 8.250 nan 0.000 0.474 119 T N 0.682 115.098 114.554 -0.229 0.000 3.377 119 T HA 0.123 4.467 4.350 -0.011 0.000 0.270 119 T C 0.800 174.956 174.700 -0.907 0.000 1.586 119 T CA -0.706 60.819 62.100 -0.959 0.000 1.487 119 T CB 0.666 69.074 68.868 -0.767 0.000 0.994 119 T HN 0.772 nan 8.240 nan 0.000 0.689 120 E N 1.149 121.103 120.200 -0.409 0.000 2.118 120 E HA -0.187 4.156 4.350 -0.011 0.000 0.195 120 E C 1.400 177.959 176.600 -0.067 0.000 0.992 120 E CA 1.808 58.153 56.400 -0.092 0.000 0.804 120 E CB -0.213 29.541 29.700 0.089 0.000 0.741 120 E HN 0.960 nan 8.360 nan 0.000 0.458 121 W N 0.118 121.408 121.300 -0.016 0.000 2.538 121 W HA -0.040 4.613 4.660 -0.012 0.000 0.254 121 W C 1.115 177.617 176.519 -0.027 0.000 1.249 121 W CA 0.294 57.620 57.345 -0.031 0.000 1.253 121 W CB -0.342 29.082 29.460 -0.061 0.000 1.130 121 W HN -0.002 nan 8.180 nan 0.000 0.618 122 L N 0.746 121.703 121.223 -0.444 0.000 2.529 122 L HA 0.101 4.435 4.340 -0.011 0.000 0.223 122 L C 0.445 177.306 176.870 -0.015 0.000 1.113 122 L CA -0.129 54.532 54.840 -0.297 0.000 0.861 122 L CB -0.748 40.862 42.059 -0.748 0.000 1.012 122 L HN -0.240 nan 8.230 nan 0.000 0.461 123 D N 1.266 121.700 120.400 0.057 0.000 2.533 123 D HA 0.171 4.805 4.640 -0.011 0.000 0.236 123 D C 1.312 177.612 176.300 0.000 0.000 1.137 123 D CA 1.464 55.580 54.000 0.194 0.000 0.867 123 D CB 0.924 41.806 40.800 0.137 0.000 1.170 123 D HN 0.295 nan 8.370 nan 0.000 0.474 124 G N 2.185 110.898 108.800 -0.146 0.000 2.205 124 G HA2 -0.388 3.566 3.960 -0.011 0.000 0.261 124 G HA3 -0.388 3.566 3.960 -0.011 0.000 0.261 124 G C 1.080 175.240 174.900 -1.234 0.000 0.980 124 G CA 0.723 45.374 45.100 -0.749 0.000 0.632 124 G HN 0.533 nan 8.290 nan 0.000 0.533 125 K N -0.777 119.320 120.400 -0.504 0.000 2.436 125 K HA 0.228 4.542 4.320 -0.011 0.000 0.198 125 K C 0.401 176.957 176.600 -0.073 0.000 1.174 125 K CA 0.003 56.111 56.287 -0.300 0.000 0.951 125 K CB 0.538 32.978 32.500 -0.100 0.000 1.040 125 K HN 0.508 nan 8.250 nan 0.000 0.536 126 H N 0.491 119.775 119.070 0.355 0.000 2.529 126 H HA 0.242 4.792 4.556 -0.011 0.000 0.348 126 H C -0.891 174.798 175.328 0.602 0.000 1.079 126 H CA -0.794 55.574 56.048 0.534 0.000 1.198 126 H CB 2.091 32.211 29.762 0.597 0.000 1.521 126 H HN -0.234 nan 8.280 nan 0.000 0.514 127 V N 4.690 124.922 119.914 0.531 0.000 2.415 127 V HA -0.012 4.101 4.120 -0.011 0.000 0.267 127 V C 0.652 176.919 176.094 0.287 0.000 1.042 127 V CA -0.349 62.135 62.300 0.307 0.000 1.000 127 V CB 0.524 32.394 31.823 0.079 0.000 1.015 127 V HN 0.423 nan 8.190 nan 0.000 0.478 128 V N 7.170 127.160 119.914 0.126 0.000 2.555 128 V HA 0.211 4.325 4.120 -0.011 0.000 0.286 128 V C 0.576 176.760 176.094 0.150 0.000 1.044 128 V CA 0.343 62.622 62.300 -0.036 0.000 1.026 128 V CB 0.617 32.302 31.823 -0.230 0.000 0.981 128 V HN 0.950 nan 8.190 nan 0.000 0.480 129 F N 1.764 121.683 119.950 -0.052 0.000 2.974 129 F HA 0.782 5.303 4.527 -0.010 0.000 0.357 129 F C 0.433 176.086 175.800 -0.244 0.000 1.114 129 F CA 0.124 58.103 58.000 -0.034 0.000 1.099 129 F CB 0.185 39.139 39.000 -0.077 0.000 1.205 129 F HN 0.598 nan 8.300 nan 0.000 0.535 130 G N 1.146 109.430 108.800 -0.860 0.000 2.548 130 G HA2 0.534 4.487 3.960 -0.011 0.000 0.301 130 G HA3 0.534 4.487 3.960 -0.011 0.000 0.301 130 G C -2.161 172.218 174.900 -0.868 0.000 1.349 130 G CA -0.780 43.583 45.100 -1.228 0.000 0.792 130 G HN 0.405 nan 8.290 nan 0.000 0.481 131 K N -1.126 118.856 120.400 -0.697 0.000 2.532 131 K HA 0.692 5.006 4.320 -0.011 0.000 0.265 131 K C -1.004 175.540 176.600 -0.092 0.000 0.948 131 K CA -0.902 55.236 56.287 -0.250 0.000 0.842 131 K CB 2.206 34.684 32.500 -0.037 0.000 1.392 131 K HN 0.393 nan 8.250 nan 0.000 0.436 132 V N 3.291 123.187 119.914 -0.030 0.000 2.557 132 V HA -0.044 4.070 4.120 -0.011 0.000 0.301 132 V C 1.288 177.293 176.094 -0.148 0.000 1.026 132 V CA 0.361 62.563 62.300 -0.162 0.000 1.137 132 V CB 0.698 32.435 31.823 -0.142 0.000 0.917 132 V HN 0.896 nan 8.190 nan 0.000 0.484 133 K N 3.431 123.710 120.400 -0.201 0.000 2.157 133 K HA 0.201 4.515 4.320 -0.011 0.000 0.207 133 K C 0.508 177.037 176.600 -0.118 0.000 1.030 133 K CA 0.390 56.603 56.287 -0.123 0.000 0.965 133 K CB 0.398 32.835 32.500 -0.105 0.000 0.877 133 K HN 0.792 nan 8.250 nan 0.000 0.460 134 E N -1.650 118.456 120.200 -0.157 0.000 2.277 134 E HA 0.381 4.724 4.350 -0.011 0.000 0.266 134 E C -0.828 175.678 176.600 -0.156 0.000 0.901 134 E CA -0.093 56.233 56.400 -0.124 0.000 0.782 134 E CB 1.997 31.642 29.700 -0.092 0.000 1.228 134 E HN 0.458 nan 8.360 nan 0.000 0.424 135 G N 1.795 110.531 108.800 -0.105 0.000 2.142 135 G HA2 -0.276 3.678 3.960 -0.011 0.000 0.225 135 G HA3 -0.276 3.678 3.960 -0.011 0.000 0.225 135 G C 0.606 175.453 174.900 -0.088 0.000 1.015 135 G CA 0.418 45.464 45.100 -0.090 0.000 0.716 135 G HN 0.487 nan 8.290 nan 0.000 0.508 136 M N 1.761 121.314 119.600 -0.078 0.000 2.279 136 M HA -0.024 4.449 4.480 -0.011 0.000 0.264 136 M C 2.396 178.680 176.300 -0.028 0.000 1.062 136 M CA 2.292 57.560 55.300 -0.052 0.000 1.099 136 M CB -0.449 32.128 32.600 -0.039 0.000 1.394 136 M HN 0.574 nan 8.290 nan 0.000 0.426 137 N N 0.544 119.229 118.700 -0.025 0.000 2.166 137 N HA -0.179 4.554 4.740 -0.011 0.000 0.186 137 N C 1.462 176.970 175.510 -0.004 0.000 1.019 137 N CA 1.767 54.810 53.050 -0.012 0.000 0.856 137 N CB -0.800 37.681 38.487 -0.010 0.000 0.993 137 N HN 0.366 nan 8.380 nan 0.000 0.426 138 I N 1.221 121.787 120.570 -0.006 0.000 2.226 138 I HA -0.128 4.036 4.170 -0.011 0.000 0.245 138 I C 2.423 178.544 176.117 0.007 0.000 1.100 138 I CA 0.539 61.845 61.300 0.010 0.000 1.374 138 I CB -1.201 36.806 38.000 0.012 0.000 1.057 138 I HN -0.027 nan 8.210 nan 0.000 0.413 139 V N 1.048 120.956 119.914 -0.010 0.000 2.407 139 V HA -0.235 3.878 4.120 -0.011 0.000 0.248 139 V C 2.443 178.534 176.094 -0.006 0.000 1.055 139 V CA 1.591 63.882 62.300 -0.015 0.000 1.049 139 V CB -0.765 31.058 31.823 0.000 0.000 0.662 139 V HN 0.415 nan 8.190 nan 0.000 0.455 140 E N 0.434 120.633 120.200 -0.001 0.000 2.077 140 E HA -0.169 4.175 4.350 -0.011 0.000 0.193 140 E C 2.353 178.948 176.600 -0.009 0.000 0.989 140 E CA 1.278 57.677 56.400 -0.002 0.000 0.800 140 E CB -0.358 29.340 29.700 -0.004 0.000 0.746 140 E HN 0.606 nan 8.360 nan 0.000 0.452 141 A N 1.078 123.903 122.820 0.008 0.000 1.877 141 A HA -0.216 4.098 4.320 -0.011 0.000 0.216 141 A C 2.176 179.815 177.584 0.091 0.000 1.186 141 A CA 1.489 53.542 52.037 0.028 0.000 0.620 141 A CB -0.504 18.540 19.000 0.073 0.000 0.822 141 A HN 0.133 nan 8.150 nan 0.000 0.443 142 M N -1.015 118.652 119.600 0.112 0.000 2.082 142 M HA -0.222 4.252 4.480 -0.011 0.000 0.258 142 M C 2.174 178.554 176.300 0.133 0.000 1.069 142 M CA 2.066 57.458 55.300 0.154 0.000 1.102 142 M CB -0.459 32.112 32.600 -0.049 0.000 1.336 142 M HN 0.586 nan 8.290 nan 0.000 0.404 143 E N 0.406 120.624 120.200 0.030 0.000 2.171 143 E HA -0.237 4.107 4.350 -0.011 0.000 0.197 143 E C 1.964 178.554 176.600 -0.018 0.000 0.997 143 E CA 1.278 57.685 56.400 0.012 0.000 0.810 143 E CB 0.066 29.769 29.700 0.006 0.000 0.738 143 E HN 0.442 nan 8.360 nan 0.000 0.467 144 R N -0.872 119.559 120.500 -0.116 0.000 2.148 144 R HA -0.093 4.240 4.340 -0.011 0.000 0.227 144 R C 1.575 177.676 176.300 -0.332 0.000 1.103 144 R CA 0.994 56.931 56.100 -0.271 0.000 0.983 144 R CB -0.077 29.965 30.300 -0.429 0.000 0.874 144 R HN 0.169 nan 8.270 nan 0.000 0.451 145 F N -0.212 119.741 119.950 0.005 0.000 2.811 145 F HA 0.184 4.705 4.527 -0.010 0.000 0.301 145 F C 1.598 177.409 175.800 0.018 0.000 1.151 145 F CA -0.012 57.995 58.000 0.012 0.000 1.412 145 F CB -0.229 38.778 39.000 0.011 0.000 1.113 145 F HN -0.021 nan 8.300 nan 0.000 0.579 146 G N -0.421 108.455 108.800 0.126 0.000 2.537 146 G HA2 0.525 4.479 3.960 -0.011 0.000 0.297 146 G HA3 0.525 4.479 3.960 -0.011 0.000 0.297 146 G C -0.535 174.406 174.900 0.067 0.000 1.310 146 G CA 0.004 45.161 45.100 0.095 0.000 1.027 146 G HN 0.217 nan 8.290 nan 0.000 0.505 147 S N -2.215 113.523 115.700 0.065 0.000 2.656 147 S HA 0.413 4.876 4.470 -0.011 0.000 0.273 147 S C 0.816 175.450 174.600 0.058 0.000 1.168 147 S CA -0.498 57.734 58.200 0.053 0.000 0.817 147 S CB 1.925 65.156 63.200 0.051 0.000 1.146 147 S HN 0.678 nan 8.310 nan 0.000 0.475 148 R N 1.810 122.338 120.500 0.046 0.000 2.103 148 R HA -0.146 4.188 4.340 -0.011 0.000 0.242 148 R C 1.568 177.899 176.300 0.051 0.000 1.142 148 R CA 2.841 58.968 56.100 0.045 0.000 0.960 148 R CB -0.988 29.326 30.300 0.023 0.000 0.858 148 R HN 0.844 nan 8.270 nan 0.000 0.439 149 N N -1.252 117.476 118.700 0.047 0.000 2.398 149 N HA 0.111 4.845 4.740 -0.011 0.000 0.188 149 N C 1.004 176.551 175.510 0.061 0.000 1.122 149 N CA 0.880 53.959 53.050 0.048 0.000 0.866 149 N CB 0.568 39.078 38.487 0.039 0.000 0.970 149 N HN 0.428 nan 8.380 nan 0.000 0.462 150 G N 0.095 108.935 108.800 0.066 0.000 2.234 150 G HA2 -0.355 3.598 3.960 -0.011 0.000 0.235 150 G HA3 -0.355 3.598 3.960 -0.011 0.000 0.235 150 G C 0.013 174.952 174.900 0.065 0.000 0.997 150 G CA 0.199 45.337 45.100 0.063 0.000 0.623 150 G HN 0.832 nan 8.290 nan 0.000 0.514 151 K N 1.683 122.124 120.400 0.068 0.000 2.448 151 K HA 0.462 4.776 4.320 -0.011 0.000 0.278 151 K C 0.529 177.180 176.600 0.084 0.000 1.009 151 K CA 0.654 56.986 56.287 0.075 0.000 0.995 151 K CB 0.431 32.971 32.500 0.065 0.000 0.917 151 K HN 0.452 nan 8.250 nan 0.000 0.481 152 T N 0.501 115.111 114.554 0.094 0.000 2.875 152 T HA 0.174 4.518 4.350 -0.011 0.000 0.284 152 T C 0.979 175.744 174.700 0.109 0.000 0.995 152 T CA -0.433 61.736 62.100 0.115 0.000 1.060 152 T CB 1.567 70.505 68.868 0.116 0.000 0.967 152 T HN 0.675 nan 8.240 nan 0.000 0.476 153 S N 1.450 117.240 115.700 0.150 0.000 2.496 153 S HA 0.186 4.650 4.470 -0.011 0.000 0.224 153 S C 0.495 175.160 174.600 0.108 0.000 0.996 153 S CA -0.060 58.223 58.200 0.139 0.000 0.927 153 S CB -0.310 62.996 63.200 0.176 0.000 0.774 153 S HN 0.746 nan 8.310 nan 0.000 0.524 154 K N 0.587 121.026 120.400 0.064 0.000 2.477 154 K HA 0.399 4.712 4.320 -0.011 0.000 0.255 154 K C -1.379 175.158 176.600 -0.105 0.000 0.952 154 K CA -0.742 55.488 56.287 -0.096 0.000 0.826 154 K CB 2.074 34.361 32.500 -0.355 0.000 1.331 154 K HN -0.044 nan 8.250 nan 0.000 0.437 155 K N 2.802 123.147 120.400 -0.091 0.000 2.349 155 K HA 0.173 4.486 4.320 -0.011 0.000 0.289 155 K C -0.494 176.070 176.600 -0.061 0.000 1.064 155 K CA -0.296 55.968 56.287 -0.040 0.000 0.947 155 K CB 0.363 32.850 32.500 -0.021 0.000 1.007 155 K HN 0.356 nan 8.250 nan 0.000 0.478 156 I N 5.169 125.747 120.570 0.014 0.000 2.307 156 I HA 0.131 4.294 4.170 -0.011 0.000 0.289 156 I C 0.465 176.694 176.117 0.187 0.000 1.021 156 I CA -0.409 60.921 61.300 0.051 0.000 1.224 156 I CB 0.401 38.435 38.000 0.057 0.000 1.376 156 I HN 0.643 nan 8.210 nan 0.000 0.470 157 T N 3.682 118.320 114.554 0.139 0.000 2.932 157 T HA 0.714 5.057 4.350 -0.011 0.000 0.289 157 T C -0.048 174.752 174.700 0.168 0.000 1.039 157 T CA -0.761 61.430 62.100 0.152 0.000 1.024 157 T CB 2.160 71.064 68.868 0.060 0.000 1.090 157 T HN 0.281 nan 8.240 nan 0.000 0.496 158 I N 2.485 123.116 120.570 0.101 0.000 2.269 158 I HA 0.325 4.489 4.170 -0.011 0.000 0.293 158 I C 1.622 177.745 176.117 0.010 0.000 1.106 158 I CA -0.749 60.555 61.300 0.007 0.000 1.248 158 I CB 0.513 38.340 38.000 -0.288 0.000 1.444 158 I HN 0.960 nan 8.210 nan 0.000 0.497 159 A N 4.273 127.129 122.820 0.059 0.000 1.902 159 A HA -0.105 4.209 4.320 -0.011 0.000 0.217 159 A C 0.839 178.458 177.584 0.059 0.000 1.181 159 A CA 1.478 53.547 52.037 0.055 0.000 0.623 159 A CB -0.071 18.970 19.000 0.068 0.000 0.818 159 A HN 0.644 nan 8.150 nan 0.000 0.443 160 D N -3.104 117.355 120.400 0.098 0.000 2.602 160 D HA 0.544 5.178 4.640 -0.011 0.000 0.236 160 D C -1.260 175.088 176.300 0.080 0.000 1.209 160 D CA 0.214 54.284 54.000 0.115 0.000 0.831 160 D CB 2.077 43.010 40.800 0.222 0.000 1.478 160 D HN 0.553 nan 8.370 nan 0.000 0.438 161 C N 0.148 119.384 119.300 -0.106 0.000 3.307 161 C HA 1.085 5.539 4.460 -0.011 0.000 0.333 161 C C 0.024 174.566 174.990 -0.748 0.000 1.291 161 C CA -0.123 58.598 59.018 -0.496 0.000 1.273 161 C CB 1.153 28.802 27.740 -0.152 0.000 1.580 161 C HN 0.792 nan 8.230 nan 0.000 0.481 162 G N 0.376 108.440 108.800 -1.228 0.000 2.341 162 G HA2 0.521 4.475 3.960 -0.011 0.000 0.299 162 G HA3 0.521 4.475 3.960 -0.011 0.000 0.299 162 G C -2.399 172.350 174.900 -0.253 0.000 1.274 162 G CA -0.472 44.308 45.100 -0.534 0.000 0.853 162 G HN 1.068 nan 8.290 nan 0.000 0.493 163 Q N -0.093 119.751 119.800 0.073 0.000 2.293 163 Q HA 0.688 5.021 4.340 -0.011 0.000 0.261 163 Q C -0.385 175.772 176.000 0.260 0.000 0.960 163 Q CA -0.574 55.318 55.803 0.147 0.000 0.882 163 Q CB 1.385 30.164 28.738 0.070 0.000 1.275 163 Q HN 0.473 nan 8.270 nan 0.000 0.445 164 L N 0.000 121.375 121.223 0.253 0.000 2.949 164 L HA 0.000 4.334 4.340 -0.011 0.000 0.249 164 L CA 0.000 54.942 54.840 0.170 0.000 0.813 164 L CB 0.000 42.145 42.059 0.144 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502