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 2o6f_1_A DATA FIRST_RESID 29 DATA SEQUENCE DEFPIGEDRD VGPLHVGGVY FQPVEMHPAP GAQPSKEEAD CHIEADIHAN DATA SEQUENCE EAGKDLGYGV GDFVPYLRVV AFLQKHGSEK VQKVMFAPMN AGDGPHYGAN DATA SEQUENCE VKFEEGLGTY KVRFEIAAPS HDEYSLHIDE QTGVSGRFWS EPLVAEWDDF DATA SEQUENCE EWKGPQW 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 29 D HA 0.000 nan 4.640 nan 0.000 0.175 29 D C 0.000 176.075 176.300 -0.375 0.000 2.045 29 D CA 0.000 53.844 54.000 -0.261 0.000 0.868 29 D CB 0.000 40.720 40.800 -0.133 0.000 0.688 30 E N 1.020 120.923 120.200 -0.494 0.000 2.191 30 E HA 0.584 4.933 4.350 -0.001 0.000 0.278 30 E C -0.641 175.584 176.600 -0.624 0.000 0.972 30 E CA -0.631 55.590 56.400 -0.298 0.000 0.804 30 E CB 1.617 31.234 29.700 -0.138 0.000 1.110 30 E HN 0.174 nan 8.360 nan 0.000 0.394 31 F N 2.944 122.834 119.950 -0.100 0.000 2.508 31 F HA 0.359 4.885 4.527 -0.001 0.000 0.325 31 F C -2.058 173.747 175.800 0.008 0.000 1.090 31 F CA -2.505 55.396 58.000 -0.164 0.000 0.945 31 F CB 1.531 40.200 39.000 -0.552 0.000 1.156 31 F HN 0.240 nan 8.300 nan 0.000 0.463 32 P HA 0.197 nan 4.420 nan 0.000 0.278 32 P C 0.460 177.970 177.300 0.351 0.000 1.238 32 P CA -0.204 63.038 63.100 0.235 0.000 0.794 32 P CB 1.582 33.373 31.700 0.151 0.000 0.955 33 I N 0.115 120.701 120.570 0.027 0.000 2.703 33 I HA 0.169 4.338 4.170 -0.001 0.000 0.259 33 I C 1.421 177.321 176.117 -0.362 0.000 1.151 33 I CA 1.252 62.405 61.300 -0.244 0.000 1.470 33 I CB -0.739 36.729 38.000 -0.886 0.000 1.112 33 I HN 0.566 nan 8.210 nan 0.000 0.437 34 G N 0.268 108.756 108.800 -0.519 0.000 2.321 34 G HA2 0.081 4.040 3.960 -0.001 0.000 0.296 34 G HA3 0.081 4.040 3.960 -0.001 0.000 0.296 34 G C -1.171 173.744 174.900 0.025 0.000 1.287 34 G CA -0.688 44.252 45.100 -0.268 0.000 0.846 34 G HN 0.050 nan 8.290 nan 0.000 0.508 35 E N 0.144 120.541 120.200 0.327 0.000 2.413 35 E HA 0.227 4.577 4.350 -0.001 0.000 0.263 35 E C -0.421 176.432 176.600 0.422 0.000 1.015 35 E CA -0.333 56.255 56.400 0.313 0.000 0.916 35 E CB 0.384 30.235 29.700 0.252 0.000 0.947 35 E HN 0.280 nan 8.360 nan 0.000 0.440 36 D N 2.892 123.449 120.400 0.263 0.000 2.423 36 D HA 0.075 4.714 4.640 -0.001 0.000 0.238 36 D C -0.186 176.169 176.300 0.093 0.000 1.142 36 D CA 0.449 54.563 54.000 0.190 0.000 0.884 36 D CB 0.554 41.428 40.800 0.122 0.000 1.199 36 D HN 0.227 nan 8.370 nan 0.000 0.438 37 R N 1.465 121.939 120.500 -0.042 0.000 2.778 37 R HA 0.447 4.786 4.340 -0.001 0.000 0.277 37 R C -0.668 175.529 176.300 -0.172 0.000 0.977 37 R CA -0.671 55.361 56.100 -0.114 0.000 0.950 37 R CB 1.275 31.456 30.300 -0.198 0.000 1.165 37 R HN 0.367 nan 8.270 nan 0.000 0.474 38 D N 1.357 121.712 120.400 -0.075 0.000 2.425 38 D HA 0.277 4.916 4.640 -0.001 0.000 0.240 38 D C -1.051 175.204 176.300 -0.075 0.000 1.080 38 D CA -0.230 53.755 54.000 -0.024 0.000 0.836 38 D CB 2.522 43.360 40.800 0.064 0.000 1.125 38 D HN 0.040 nan 8.370 nan 0.000 0.525 39 V N 2.795 122.642 119.914 -0.112 0.000 2.524 39 V HA 0.603 4.723 4.120 -0.001 0.000 0.297 39 V C 0.643 176.615 176.094 -0.204 0.000 1.035 39 V CA 0.613 62.816 62.300 -0.161 0.000 0.867 39 V CB 0.917 32.620 31.823 -0.201 0.000 1.004 39 V HN 0.832 nan 8.190 nan 0.000 0.426 40 G N 8.357 117.057 108.800 -0.167 0.000 2.596 40 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.295 40 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.295 40 G C -1.475 173.351 174.900 -0.123 0.000 1.240 40 G CA 0.370 45.367 45.100 -0.172 0.000 0.985 40 G HN 0.777 nan 8.290 nan 0.000 0.555 41 P HA 0.292 nan 4.420 nan 0.000 0.257 41 P C 0.268 177.531 177.300 -0.062 0.000 1.325 41 P CA 0.402 63.478 63.100 -0.039 0.000 0.850 41 P CB -0.091 31.646 31.700 0.062 0.000 1.324 42 L N -0.021 121.121 121.223 -0.135 0.000 2.334 42 L HA 0.445 4.784 4.340 -0.001 0.000 0.276 42 L C 0.449 177.332 176.870 0.021 0.000 1.014 42 L CA -1.001 53.790 54.840 -0.082 0.000 0.815 42 L CB 1.761 43.705 42.059 -0.191 0.000 1.268 42 L HN 0.022 nan 8.230 nan 0.000 0.428 43 H N 2.896 121.986 119.070 0.033 0.000 2.519 43 H HA 0.511 5.066 4.556 -0.001 0.000 0.316 43 H C -1.606 173.810 175.328 0.148 0.000 1.065 43 H CA -0.456 55.647 56.048 0.091 0.000 1.264 43 H CB 1.718 31.555 29.762 0.126 0.000 1.413 43 H HN 0.287 nan 8.280 nan 0.000 0.465 44 V N 4.875 124.653 119.914 -0.227 0.000 2.444 44 V HA 0.437 4.556 4.120 -0.001 0.000 0.294 44 V C 0.561 176.707 176.094 0.086 0.000 1.022 44 V CA -0.663 61.663 62.300 0.042 0.000 0.850 44 V CB 1.590 33.476 31.823 0.104 0.000 0.992 44 V HN 0.909 nan 8.190 nan 0.000 0.426 45 G N 2.283 111.240 108.800 0.262 0.000 2.453 45 G HA2 0.740 4.699 3.960 -0.001 0.000 0.323 45 G HA3 0.740 4.699 3.960 -0.001 0.000 0.323 45 G C -0.416 174.701 174.900 0.362 0.000 1.198 45 G CA -0.619 44.655 45.100 0.291 0.000 0.959 45 G HN 1.064 nan 8.290 nan 0.000 0.482 46 G N -0.732 108.161 108.800 0.155 0.000 2.707 46 G HA2 0.727 4.686 3.960 -0.001 0.000 0.299 46 G HA3 0.727 4.686 3.960 -0.001 0.000 0.299 46 G C -0.754 174.137 174.900 -0.015 0.000 1.442 46 G CA -0.099 45.045 45.100 0.073 0.000 1.009 46 G HN 1.544 nan 8.290 nan 0.000 0.515 47 V N 0.275 120.255 119.914 0.109 0.000 3.160 47 V HA 0.959 5.079 4.120 -0.001 0.000 0.310 47 V C -1.125 175.081 176.094 0.187 0.000 1.181 47 V CA -1.474 60.925 62.300 0.165 0.000 1.047 47 V CB 1.513 33.447 31.823 0.184 0.000 1.068 47 V HN 1.294 nan 8.190 nan 0.000 0.441 48 Y N 1.064 121.438 120.300 0.124 0.000 2.588 48 Y HA 0.962 5.512 4.550 -0.001 0.000 0.343 48 Y C -1.179 174.887 175.900 0.277 0.000 1.065 48 Y CA -2.023 56.068 58.100 -0.015 0.000 1.038 48 Y CB 1.731 40.255 38.460 0.106 0.000 1.297 48 Y HN 1.047 nan 8.280 nan 0.000 0.467 49 F N -1.095 118.922 119.950 0.112 0.000 3.052 49 F HA 0.476 5.002 4.527 -0.001 0.000 0.323 49 F C -1.021 174.342 175.800 -0.728 0.000 1.178 49 F CA -1.686 56.170 58.000 -0.239 0.000 0.892 49 F CB 0.851 39.747 39.000 -0.173 0.000 1.416 49 F HN 0.738 nan 8.300 nan 0.000 0.488 50 Q N 1.210 120.367 119.800 -1.073 0.000 2.369 50 Q HA 0.356 4.696 4.340 -0.001 0.000 0.295 50 Q C -2.679 173.144 176.000 -0.296 0.000 1.075 50 Q CA -1.342 53.723 55.803 -1.230 0.000 0.941 50 Q CB -0.002 28.012 28.738 -1.206 0.000 1.260 50 Q HN 0.314 nan 8.270 nan 0.000 0.417 51 P HA -0.046 nan 4.420 nan 0.000 0.267 51 P C -0.723 176.567 177.300 -0.018 0.000 1.200 51 P CA -0.160 62.939 63.100 -0.002 0.000 0.772 51 P CB 0.680 32.415 31.700 0.059 0.000 0.855 52 V N -1.122 118.778 119.914 -0.022 0.000 3.046 52 V HA 0.561 4.681 4.120 -0.001 0.000 0.316 52 V C -0.277 175.796 176.094 -0.035 0.000 1.104 52 V CA -1.136 61.129 62.300 -0.058 0.000 1.006 52 V CB 1.866 33.600 31.823 -0.148 0.000 1.058 52 V HN 0.461 nan 8.190 nan 0.000 0.440 53 E N 1.884 122.062 120.200 -0.035 0.000 2.115 53 E HA 0.572 4.922 4.350 -0.001 0.000 0.282 53 E C -0.909 175.681 176.600 -0.017 0.000 0.987 53 E CA -0.552 55.840 56.400 -0.015 0.000 0.797 53 E CB 1.177 30.870 29.700 -0.011 0.000 1.086 53 E HN 0.751 nan 8.360 nan 0.000 0.397 54 M N 3.250 122.848 119.600 -0.002 0.000 2.436 54 M HA 0.303 4.782 4.480 -0.001 0.000 0.331 54 M C -0.915 175.417 176.300 0.053 0.000 1.135 54 M CA -0.874 54.426 55.300 0.000 0.000 0.987 54 M CB 1.881 34.466 32.600 -0.025 0.000 1.687 54 M HN 0.530 nan 8.290 nan 0.000 0.445 55 H N 2.360 121.400 119.070 -0.051 0.000 2.744 55 H HA 0.580 5.135 4.556 -0.001 0.000 0.339 55 H C -2.524 172.777 175.328 -0.045 0.000 1.004 55 H CA -1.566 54.457 56.048 -0.042 0.000 1.257 55 H CB 1.147 30.886 29.762 -0.039 0.000 1.552 55 H HN 0.426 nan 8.280 nan 0.000 0.522 56 P HA 0.288 nan 4.420 nan 0.000 0.270 56 P C -0.932 176.281 177.300 -0.144 0.000 1.223 56 P CA -0.534 62.315 63.100 -0.418 0.000 0.785 56 P CB 0.586 32.095 31.700 -0.319 0.000 0.923 57 A N 3.048 125.836 122.820 -0.054 0.000 2.451 57 A HA 0.373 4.692 4.320 -0.001 0.000 0.266 57 A C -1.853 175.705 177.584 -0.043 0.000 1.119 57 A CA -0.937 51.084 52.037 -0.027 0.000 0.786 57 A CB -0.885 18.114 19.000 -0.001 0.000 1.061 57 A HN 0.431 nan 8.150 nan 0.000 0.503 58 P HA 0.353 nan 4.420 nan 0.000 0.281 58 P C 1.005 178.285 177.300 -0.033 0.000 1.252 58 P CA 1.010 64.083 63.100 -0.045 0.000 0.778 58 P CB 0.933 32.605 31.700 -0.047 0.000 0.895 59 G N 3.698 112.481 108.800 -0.029 0.000 2.661 59 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.327 59 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.327 59 G C 0.682 175.569 174.900 -0.021 0.000 1.320 59 G CA 0.544 45.631 45.100 -0.022 0.000 0.997 59 G HN 0.778 nan 8.290 nan 0.000 0.543 60 A N -0.205 122.602 122.820 -0.022 0.000 2.610 60 A HA 0.534 4.853 4.320 -0.001 0.000 0.286 60 A C 0.949 178.516 177.584 -0.028 0.000 1.306 60 A CA 0.641 52.666 52.037 -0.021 0.000 0.942 60 A CB -0.049 18.940 19.000 -0.019 0.000 1.112 60 A HN 0.594 nan 8.150 nan 0.000 0.527 61 Q N 1.741 121.521 119.800 -0.033 0.000 2.392 61 Q HA 0.223 4.563 4.340 -0.001 0.000 0.262 61 Q C -2.074 173.906 176.000 -0.033 0.000 1.003 61 Q CA -1.565 54.211 55.803 -0.045 0.000 0.888 61 Q CB 0.404 29.110 28.738 -0.054 0.000 1.260 61 Q HN 0.340 nan 8.270 nan 0.000 0.435 62 P HA -0.062 nan 4.420 nan 0.000 0.269 62 P C -0.406 176.891 177.300 -0.006 0.000 1.215 62 P CA -0.084 63.004 63.100 -0.020 0.000 0.780 62 P CB 0.652 32.337 31.700 -0.026 0.000 0.898 63 S N 1.008 116.713 115.700 0.007 0.000 2.596 63 S HA 0.028 4.498 4.470 -0.001 0.000 0.260 63 S C 1.386 176.002 174.600 0.026 0.000 1.336 63 S CA -0.262 57.947 58.200 0.016 0.000 0.993 63 S CB 0.551 63.763 63.200 0.021 0.000 0.923 63 S HN 0.581 nan 8.310 nan 0.000 0.567 64 K N 0.552 120.969 120.400 0.028 0.000 2.063 64 K HA -0.199 4.121 4.320 -0.001 0.000 0.208 64 K C 1.651 178.288 176.600 0.062 0.000 1.048 64 K CA 1.991 58.301 56.287 0.038 0.000 0.928 64 K CB -0.317 32.199 32.500 0.027 0.000 0.713 64 K HN 0.718 nan 8.250 nan 0.000 0.442 65 E N 0.412 120.646 120.200 0.057 0.000 2.107 65 E HA -0.162 4.187 4.350 -0.001 0.000 0.191 65 E C 1.770 178.417 176.600 0.078 0.000 0.982 65 E CA 1.310 57.752 56.400 0.071 0.000 0.809 65 E CB 0.019 29.753 29.700 0.055 0.000 0.756 65 E HN 0.413 nan 8.360 nan 0.000 0.459 66 E N 0.678 120.914 120.200 0.060 0.000 2.158 66 E HA 0.061 4.411 4.350 -0.001 0.000 0.191 66 E C 0.280 176.917 176.600 0.062 0.000 0.982 66 E CA 0.544 56.978 56.400 0.056 0.000 0.823 66 E CB 0.021 29.742 29.700 0.034 0.000 0.766 66 E HN 0.205 nan 8.360 nan 0.000 0.468 67 A N 0.589 123.444 122.820 0.058 0.000 2.366 67 A HA 0.077 4.397 4.320 -0.001 0.000 0.249 67 A C 0.570 178.228 177.584 0.123 0.000 1.084 67 A CA 0.133 52.199 52.037 0.047 0.000 0.794 67 A CB 0.311 19.323 19.000 0.021 0.000 1.034 67 A HN 0.237 nan 8.150 nan 0.000 0.491 68 D N -0.862 119.597 120.400 0.097 0.000 2.201 68 D HA 0.092 4.732 4.640 -0.001 0.000 0.209 68 D C 0.775 177.295 176.300 0.367 0.000 0.961 68 D CA 1.943 56.090 54.000 0.245 0.000 0.861 68 D CB 0.011 40.856 40.800 0.075 0.000 0.997 68 D HN 0.819 nan 8.370 nan 0.000 0.486 69 C N -1.946 117.437 119.300 0.138 0.000 3.284 69 C HA 0.611 5.070 4.460 -0.001 0.000 0.348 69 C C -0.758 174.199 174.990 -0.054 0.000 1.448 69 C CA -1.049 58.082 59.018 0.188 0.000 1.223 69 C CB 1.360 29.354 27.740 0.423 0.000 1.588 69 C HN 0.245 nan 8.230 nan 0.000 0.451 70 H N -0.072 118.821 119.070 -0.295 0.000 2.459 70 H HA 0.823 5.379 4.556 -0.001 0.000 0.332 70 H C -0.800 174.155 175.328 -0.621 0.000 1.094 70 H CA -0.458 55.291 56.048 -0.497 0.000 1.224 70 H CB 0.871 30.239 29.762 -0.657 0.000 1.449 70 H HN 0.698 nan 8.280 nan 0.000 0.484 71 I N 4.195 124.235 120.570 -0.883 0.000 2.404 71 I HA 0.250 4.420 4.170 -0.001 0.000 0.293 71 I C -0.326 175.315 176.117 -0.793 0.000 0.992 71 I CA -0.610 60.332 61.300 -0.597 0.000 1.149 71 I CB 1.712 39.542 38.000 -0.284 0.000 1.315 71 I HN 0.626 nan 8.210 nan 0.000 0.446 72 E N 5.685 125.659 120.200 -0.377 0.000 2.210 72 E HA 0.705 5.054 4.350 -0.001 0.000 0.266 72 E C -1.491 175.160 176.600 0.085 0.000 0.883 72 E CA -0.832 55.425 56.400 -0.238 0.000 0.761 72 E CB 1.957 31.461 29.700 -0.327 0.000 1.156 72 E HN 0.707 nan 8.360 nan 0.000 0.412 73 A N 4.201 127.140 122.820 0.198 0.000 2.271 73 A HA 0.306 4.625 4.320 -0.001 0.000 0.317 73 A C -0.836 176.984 177.584 0.393 0.000 1.245 73 A CA -0.722 51.523 52.037 0.346 0.000 0.857 73 A CB 1.033 20.098 19.000 0.109 0.000 1.175 73 A HN 0.669 nan 8.150 nan 0.000 0.512 74 D N 2.867 123.493 120.400 0.378 0.000 2.396 74 D HA 0.492 5.132 4.640 -0.001 0.000 0.225 74 D C -0.692 175.811 176.300 0.337 0.000 1.121 74 D CA 0.138 54.360 54.000 0.369 0.000 0.853 74 D CB 0.300 41.331 40.800 0.386 0.000 1.043 74 D HN 0.408 nan 8.370 nan 0.000 0.500 75 I N 4.570 125.251 120.570 0.185 0.000 2.418 75 I HA 0.301 4.470 4.170 -0.001 0.000 0.287 75 I C -0.117 175.836 176.117 -0.273 0.000 1.008 75 I CA -0.726 60.615 61.300 0.068 0.000 1.104 75 I CB 1.437 39.505 38.000 0.113 0.000 1.264 75 I HN 0.284 nan 8.210 nan 0.000 0.438 76 H N 3.866 123.041 119.070 0.175 0.000 2.821 76 H HA 0.567 5.123 4.556 -0.001 0.000 0.373 76 H C -0.454 174.897 175.328 0.039 0.000 1.165 76 H CA -0.918 55.197 56.048 0.112 0.000 1.154 76 H CB 2.261 32.121 29.762 0.164 0.000 1.765 76 H HN 0.654 nan 8.280 nan 0.000 0.549 77 A N 2.286 125.158 122.820 0.086 0.000 2.440 77 A HA 0.165 4.485 4.320 -0.001 0.000 0.251 77 A C 0.622 178.270 177.584 0.106 0.000 1.089 77 A CA -0.445 51.614 52.037 0.036 0.000 0.779 77 A CB -0.250 18.770 19.000 0.034 0.000 1.022 77 A HN 0.788 nan 8.150 nan 0.000 0.492 78 N N 1.295 120.051 118.700 0.092 0.000 2.593 78 N HA 0.245 4.985 4.740 -0.001 0.000 0.304 78 N C 0.452 176.005 175.510 0.072 0.000 1.296 78 N CA -0.238 52.863 53.050 0.085 0.000 0.950 78 N CB -0.012 38.533 38.487 0.097 0.000 1.127 78 N HN 0.539 nan 8.380 nan 0.000 0.587 79 E N -0.726 119.507 120.200 0.056 0.000 2.118 79 E HA -0.117 4.232 4.350 -0.001 0.000 0.195 79 E C 1.720 178.354 176.600 0.057 0.000 0.992 79 E CA 2.109 58.539 56.400 0.051 0.000 0.804 79 E CB -0.526 29.196 29.700 0.037 0.000 0.741 79 E HN 0.649 nan 8.360 nan 0.000 0.458 80 A N 0.138 122.990 122.820 0.053 0.000 2.067 80 A HA -0.049 4.270 4.320 -0.001 0.000 0.219 80 A C 2.311 179.945 177.584 0.083 0.000 1.158 80 A CA 1.420 53.489 52.037 0.054 0.000 0.661 80 A CB -0.868 18.154 19.000 0.037 0.000 0.801 80 A HN 0.368 nan 8.150 nan 0.000 0.452 81 G N -0.268 108.597 108.800 0.107 0.000 2.471 81 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.219 81 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.219 81 G C 1.512 176.536 174.900 0.207 0.000 1.125 81 G CA 1.046 46.261 45.100 0.193 0.000 0.775 81 G HN 0.599 nan 8.290 nan 0.000 0.548 82 K N 0.755 121.231 120.400 0.128 0.000 2.152 82 K HA -0.124 4.196 4.320 -0.001 0.000 0.206 82 K C 1.700 178.328 176.600 0.047 0.000 1.048 82 K CA 1.525 57.867 56.287 0.090 0.000 0.933 82 K CB -0.125 32.413 32.500 0.063 0.000 0.721 82 K HN 0.242 nan 8.250 nan 0.000 0.447 83 D N 0.539 120.966 120.400 0.044 0.000 2.264 83 D HA -0.148 4.491 4.640 -0.001 0.000 0.208 83 D C 1.532 177.814 176.300 -0.031 0.000 0.966 83 D CA 0.863 54.870 54.000 0.011 0.000 0.864 83 D CB 0.161 40.974 40.800 0.021 0.000 0.933 83 D HN 0.322 nan 8.370 nan 0.000 0.499 84 L N -0.367 120.839 121.223 -0.028 0.000 2.592 84 L HA 0.147 4.486 4.340 -0.001 0.000 0.227 84 L C 1.426 178.107 176.870 -0.314 0.000 1.127 84 L CA 0.239 54.971 54.840 -0.179 0.000 0.884 84 L CB 0.300 42.289 42.059 -0.116 0.000 1.065 84 L HN 0.109 nan 8.230 nan 0.000 0.457 85 G N -1.287 107.404 108.800 -0.181 0.000 2.157 85 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.239 85 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.239 85 G C -0.031 174.758 174.900 -0.186 0.000 0.982 85 G CA -0.376 44.606 45.100 -0.197 0.000 0.650 85 G HN 0.196 nan 8.290 nan 0.000 0.527 86 Y N 0.839 121.165 120.300 0.044 0.000 2.301 86 Y HA 0.496 5.046 4.550 -0.001 0.000 0.328 86 Y C 1.448 177.387 175.900 0.066 0.000 1.242 86 Y CA 0.195 58.339 58.100 0.072 0.000 1.323 86 Y CB 0.849 39.359 38.460 0.084 0.000 1.266 86 Y HN 0.261 nan 8.280 nan 0.000 0.527 87 G N 1.396 110.356 108.800 0.267 0.000 2.380 87 G HA2 0.363 4.322 3.960 -0.001 0.000 0.262 87 G HA3 0.363 4.322 3.960 -0.001 0.000 0.262 87 G C -0.727 174.278 174.900 0.176 0.000 1.243 87 G CA -0.574 44.629 45.100 0.172 0.000 0.865 87 G HN 0.496 nan 8.290 nan 0.000 0.513 88 V N 2.667 122.656 119.914 0.127 0.000 2.599 88 V HA 0.409 4.528 4.120 -0.001 0.000 0.300 88 V C 1.642 177.792 176.094 0.092 0.000 1.034 88 V CA 1.591 63.955 62.300 0.106 0.000 1.115 88 V CB 0.553 32.420 31.823 0.073 0.000 0.934 88 V HN 1.667 nan 8.190 nan 0.000 0.485 89 G N 3.442 112.301 108.800 0.099 0.000 2.176 89 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.253 89 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.253 89 G C -0.073 174.923 174.900 0.161 0.000 0.979 89 G CA 0.090 45.236 45.100 0.077 0.000 0.641 89 G HN 0.674 nan 8.290 nan 0.000 0.530 90 D N -0.310 120.225 120.400 0.223 0.000 2.340 90 D HA 0.509 5.148 4.640 -0.001 0.000 0.251 90 D C 0.504 177.046 176.300 0.404 0.000 1.080 90 D CA -0.667 53.524 54.000 0.319 0.000 0.971 90 D CB 0.760 41.713 40.800 0.255 0.000 1.137 90 D HN 0.073 nan 8.370 nan 0.000 0.475 91 F N 1.012 121.127 119.950 0.275 0.000 2.602 91 F HA 0.077 4.603 4.527 -0.001 0.000 0.367 91 F C -0.220 175.569 175.800 -0.019 0.000 1.126 91 F CA -0.166 57.831 58.000 -0.005 0.000 1.321 91 F CB 0.455 39.449 39.000 -0.009 0.000 1.094 91 F HN -0.061 nan 8.300 nan 0.000 0.594 92 V N 8.677 128.043 119.914 -0.914 0.000 2.294 92 V HA 0.298 4.418 4.120 -0.001 0.000 0.272 92 V C -1.925 173.609 176.094 -0.933 0.000 1.027 92 V CA -1.460 60.375 62.300 -0.776 0.000 0.823 92 V CB 0.562 32.013 31.823 -0.621 0.000 1.030 92 V HN 0.663 nan 8.190 nan 0.000 0.457 93 P HA 0.325 nan 4.420 nan 0.000 0.279 93 P C -0.370 176.948 177.300 0.030 0.000 1.276 93 P CA -0.213 62.713 63.100 -0.289 0.000 0.801 93 P CB 0.679 32.347 31.700 -0.053 0.000 1.127 94 Y N -4.393 115.944 120.300 0.062 0.000 4.881 94 Y HA -0.238 4.311 4.550 -0.001 0.000 0.241 94 Y C 0.757 176.624 175.900 -0.055 0.000 0.985 94 Y CA 0.201 58.306 58.100 0.009 0.000 1.976 94 Y CB -2.467 35.937 38.460 -0.093 0.000 1.528 94 Y HN 0.156 nan 8.280 nan 0.000 0.581 95 L N 0.686 121.957 121.223 0.080 0.000 2.466 95 L HA 0.384 4.724 4.340 -0.001 0.000 0.257 95 L C 0.737 177.524 176.870 -0.138 0.000 1.189 95 L CA -0.388 54.389 54.840 -0.105 0.000 0.813 95 L CB 0.616 42.529 42.059 -0.243 0.000 1.118 95 L HN 0.037 nan 8.230 nan 0.000 0.471 96 R N 0.840 121.251 120.500 -0.147 0.000 2.320 96 R HA 0.466 4.805 4.340 -0.001 0.000 0.319 96 R C -1.352 174.844 176.300 -0.174 0.000 0.969 96 R CA -0.475 55.557 56.100 -0.113 0.000 0.857 96 R CB 1.564 31.829 30.300 -0.057 0.000 1.160 96 R HN 0.280 nan 8.270 nan 0.000 0.491 97 V N 4.140 123.900 119.914 -0.256 0.000 2.398 97 V HA 0.422 4.542 4.120 -0.001 0.000 0.286 97 V C -0.061 175.812 176.094 -0.368 0.000 1.026 97 V CA -0.738 61.360 62.300 -0.337 0.000 0.868 97 V CB 1.806 33.353 31.823 -0.460 0.000 0.982 97 V HN 0.386 nan 8.190 nan 0.000 0.443 98 V N 3.553 123.210 119.914 -0.429 0.000 2.656 98 V HA 0.844 4.963 4.120 -0.001 0.000 0.307 98 V C 0.185 175.836 176.094 -0.739 0.000 1.051 98 V CA -0.621 61.342 62.300 -0.562 0.000 0.893 98 V CB 1.929 33.520 31.823 -0.387 0.000 0.999 98 V HN 0.986 nan 8.190 nan 0.000 0.426 99 A N 3.985 126.235 122.820 -0.951 0.000 2.324 99 A HA 0.935 5.255 4.320 -0.001 0.000 0.330 99 A C -1.212 176.008 177.584 -0.606 0.000 1.165 99 A CA -0.319 51.365 52.037 -0.588 0.000 0.813 99 A CB 0.709 19.386 19.000 -0.538 0.000 1.197 99 A HN 0.624 nan 8.150 nan 0.000 0.484 100 F N 1.193 121.148 119.950 0.008 0.000 2.482 100 F HA 0.583 5.110 4.527 -0.001 0.000 0.331 100 F C -0.174 175.682 175.800 0.093 0.000 1.115 100 F CA -0.409 57.610 58.000 0.032 0.000 0.955 100 F CB 1.933 40.951 39.000 0.029 0.000 1.136 100 F HN 0.325 nan 8.300 nan 0.000 0.452 101 L N 3.310 124.682 121.223 0.250 0.000 2.362 101 L HA 0.609 4.948 4.340 -0.001 0.000 0.275 101 L C -0.802 176.308 176.870 0.399 0.000 0.998 101 L CA -0.687 54.339 54.840 0.309 0.000 0.820 101 L CB 2.098 44.258 42.059 0.167 0.000 1.270 101 L HN 0.599 nan 8.230 nan 0.000 0.415 102 Q N 3.446 123.526 119.800 0.466 0.000 2.275 102 Q HA 0.275 4.615 4.340 -0.001 0.000 0.266 102 Q C -1.110 175.020 176.000 0.216 0.000 1.002 102 Q CA -0.770 55.227 55.803 0.322 0.000 0.761 102 Q CB 2.394 31.255 28.738 0.205 0.000 1.255 102 Q HN 0.497 nan 8.270 nan 0.000 0.446 103 K N 2.871 123.224 120.400 -0.079 0.000 2.401 103 K HA 0.074 4.393 4.320 -0.001 0.000 0.278 103 K C -0.622 175.930 176.600 -0.081 0.000 1.018 103 K CA -0.085 55.879 56.287 -0.538 0.000 0.981 103 K CB 0.485 32.618 32.500 -0.612 0.000 0.933 103 K HN 0.653 nan 8.250 nan 0.000 0.477 104 H N 1.737 120.679 119.070 -0.213 0.000 3.034 104 H HA -0.047 4.508 4.556 -0.001 0.000 0.324 104 H C 1.159 176.434 175.328 -0.087 0.000 1.015 104 H CA 0.741 56.732 56.048 -0.095 0.000 1.429 104 H CB 0.615 30.336 29.762 -0.068 0.000 1.429 104 H HN 1.032 nan 8.280 nan 0.000 0.585 105 G N 2.634 111.447 108.800 0.022 0.000 2.179 105 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.260 105 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.260 105 G C 0.293 175.192 174.900 -0.003 0.000 0.977 105 G CA 0.421 45.521 45.100 0.000 0.000 0.641 105 G HN 0.694 nan 8.290 nan 0.000 0.533 106 S N -0.981 114.719 115.700 -0.001 0.000 2.568 106 S HA 0.655 5.125 4.470 -0.001 0.000 0.302 106 S C 0.860 175.471 174.600 0.018 0.000 1.082 106 S CA 0.050 58.255 58.200 0.008 0.000 1.009 106 S CB 1.703 64.908 63.200 0.009 0.000 1.069 106 S HN 0.260 nan 8.310 nan 0.000 0.500 107 E N 1.129 121.343 120.200 0.023 0.000 2.472 107 E HA 0.116 4.466 4.350 -0.001 0.000 0.196 107 E C -0.271 176.355 176.600 0.043 0.000 1.033 107 E CA 0.151 56.566 56.400 0.025 0.000 0.886 107 E CB 0.331 30.041 29.700 0.017 0.000 0.944 107 E HN 0.464 nan 8.360 nan 0.000 0.492 108 K N 1.528 121.963 120.400 0.057 0.000 2.322 108 K HA 0.242 4.561 4.320 -0.001 0.000 0.283 108 K C -0.658 176.009 176.600 0.112 0.000 1.042 108 K CA -0.059 56.275 56.287 0.079 0.000 0.958 108 K CB 1.781 34.331 32.500 0.084 0.000 0.984 108 K HN -0.168 nan 8.250 nan 0.000 0.473 109 V N 3.792 123.778 119.914 0.121 0.000 2.487 109 V HA 0.151 4.271 4.120 -0.001 0.000 0.298 109 V C -0.325 175.874 176.094 0.176 0.000 1.028 109 V CA -0.882 61.520 62.300 0.170 0.000 0.860 109 V CB 1.599 33.523 31.823 0.169 0.000 0.991 109 V HN 0.718 nan 8.190 nan 0.000 0.427 110 Q N 3.206 123.111 119.800 0.174 0.000 2.243 110 Q HA 0.419 4.758 4.340 -0.001 0.000 0.252 110 Q C -0.400 175.626 176.000 0.044 0.000 0.909 110 Q CA -0.327 55.530 55.803 0.090 0.000 0.922 110 Q CB 1.903 30.661 28.738 0.034 0.000 1.215 110 Q HN 0.574 nan 8.270 nan 0.000 0.427 111 K N 2.220 122.598 120.400 -0.036 0.000 2.235 111 K HA 0.464 4.783 4.320 -0.001 0.000 0.266 111 K C -1.505 174.937 176.600 -0.263 0.000 0.980 111 K CA -0.494 55.639 56.287 -0.257 0.000 0.849 111 K CB 1.088 33.511 32.500 -0.128 0.000 1.098 111 K HN 0.345 nan 8.250 nan 0.000 0.445 112 V N 6.092 125.783 119.914 -0.372 0.000 2.443 112 V HA 0.324 4.443 4.120 -0.001 0.000 0.293 112 V C -0.331 175.644 176.094 -0.198 0.000 1.021 112 V CA -0.776 61.404 62.300 -0.200 0.000 0.848 112 V CB 1.534 33.304 31.823 -0.088 0.000 0.998 112 V HN 0.861 nan 8.190 nan 0.000 0.424 113 M N 5.626 125.173 119.600 -0.089 0.000 2.108 113 M HA 0.460 4.940 4.480 -0.001 0.000 0.347 113 M C -0.657 175.734 176.300 0.152 0.000 1.326 113 M CA -0.065 55.208 55.300 -0.046 0.000 1.126 113 M CB 0.316 32.886 32.600 -0.050 0.000 1.606 113 M HN 0.354 nan 8.290 nan 0.000 0.462 114 F N 2.076 121.926 119.950 -0.166 0.000 2.444 114 F HA 0.564 5.091 4.527 -0.001 0.000 0.331 114 F C 0.690 176.475 175.800 -0.025 0.000 1.167 114 F CA -1.241 56.687 58.000 -0.121 0.000 1.262 114 F CB 0.600 39.514 39.000 -0.142 0.000 1.196 114 F HN 0.566 nan 8.300 nan 0.000 0.583 115 A N 3.020 125.922 122.820 0.137 0.000 2.454 115 A HA 0.765 5.085 4.320 -0.001 0.000 0.302 115 A C -2.794 174.810 177.584 0.033 0.000 1.079 115 A CA -1.757 50.331 52.037 0.086 0.000 0.731 115 A CB 1.675 20.672 19.000 -0.005 0.000 1.299 115 A HN 0.394 nan 8.150 nan 0.000 0.413 116 P HA 0.496 nan 4.420 nan 0.000 0.280 116 P C -0.748 176.375 177.300 -0.295 0.000 1.244 116 P CA 0.132 63.081 63.100 -0.252 0.000 0.784 116 P CB 0.872 32.455 31.700 -0.195 0.000 0.913 117 M N 0.408 119.729 119.600 -0.464 0.000 2.732 117 M HA 0.518 4.998 4.480 -0.001 0.000 0.272 117 M C -1.687 174.320 176.300 -0.488 0.000 1.203 117 M CA -0.869 54.182 55.300 -0.416 0.000 0.841 117 M CB 1.779 34.154 32.600 -0.376 0.000 1.685 117 M HN -0.100 nan 8.290 nan 0.000 0.492 118 N N 0.621 119.133 118.700 -0.313 0.000 2.361 118 N HA 0.882 5.621 4.740 -0.001 0.000 0.302 118 N C -1.333 174.093 175.510 -0.141 0.000 1.074 118 N CA -0.186 52.721 53.050 -0.238 0.000 0.850 118 N CB 2.154 40.536 38.487 -0.175 0.000 1.228 118 N HN 0.862 nan 8.380 nan 0.000 0.491 119 A N 0.263 123.044 122.820 -0.065 0.000 2.414 119 A HA 0.726 5.045 4.320 -0.001 0.000 0.278 119 A C 1.263 178.806 177.584 -0.068 0.000 1.228 119 A CA -0.141 51.874 52.037 -0.038 0.000 0.857 119 A CB -0.019 19.000 19.000 0.032 0.000 1.389 119 A HN 0.558 nan 8.150 nan 0.000 0.452 120 G N -0.159 108.589 108.800 -0.088 0.000 2.448 120 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.219 120 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.219 120 G C 0.523 175.378 174.900 -0.074 0.000 1.127 120 G CA 1.454 46.504 45.100 -0.084 0.000 0.766 120 G HN 0.831 nan 8.290 nan 0.000 0.552 121 D N -0.164 120.192 120.400 -0.073 0.000 2.358 121 D HA 0.358 4.997 4.640 -0.001 0.000 0.224 121 D C 1.124 177.404 176.300 -0.033 0.000 1.123 121 D CA 0.413 54.382 54.000 -0.053 0.000 0.833 121 D CB -0.197 40.566 40.800 -0.061 0.000 0.946 121 D HN 0.570 nan 8.370 nan 0.000 0.505 122 G N 1.054 109.821 108.800 -0.057 0.000 2.549 122 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.404 122 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.404 122 G C -2.989 171.802 174.900 -0.182 0.000 1.292 122 G CA -0.727 44.310 45.100 -0.104 0.000 0.935 122 G HN 0.162 nan 8.290 nan 0.000 0.512 123 P HA 0.342 nan 4.420 nan 0.000 0.275 123 P C -0.381 176.474 177.300 -0.742 0.000 1.227 123 P CA 0.386 63.019 63.100 -0.780 0.000 0.781 123 P CB 0.872 31.725 31.700 -1.412 0.000 0.906 124 H N 0.050 118.764 119.070 -0.594 0.000 2.933 124 H HA 0.396 4.951 4.556 -0.001 0.000 0.310 124 H C -1.519 173.633 175.328 -0.294 0.000 1.351 124 H CA -0.847 55.042 56.048 -0.264 0.000 1.137 124 H CB 0.317 30.066 29.762 -0.022 0.000 1.853 124 H HN 0.221 nan 8.280 nan 0.000 0.539 125 Y N -0.337 120.132 120.300 0.281 0.000 2.341 125 Y HA 0.604 5.153 4.550 -0.001 0.000 0.337 125 Y C 0.731 176.697 175.900 0.109 0.000 1.014 125 Y CA 0.397 58.590 58.100 0.155 0.000 1.111 125 Y CB 2.124 40.721 38.460 0.228 0.000 1.194 125 Y HN 0.987 nan 8.280 nan 0.000 0.462 126 G N 0.495 109.241 108.800 -0.089 0.000 2.600 126 G HA2 0.802 4.761 3.960 -0.001 0.000 0.293 126 G HA3 0.802 4.761 3.960 -0.001 0.000 0.293 126 G C -2.039 172.314 174.900 -0.912 0.000 1.408 126 G CA -0.514 44.186 45.100 -0.667 0.000 0.782 126 G HN 0.816 nan 8.290 nan 0.000 0.482 127 A N -0.128 121.890 122.820 -1.338 0.000 2.594 127 A HA 0.715 5.034 4.320 -0.001 0.000 0.296 127 A C -1.169 175.960 177.584 -0.758 0.000 1.061 127 A CA -0.794 50.772 52.037 -0.785 0.000 0.689 127 A CB 1.463 20.130 19.000 -0.555 0.000 1.280 127 A HN 0.553 nan 8.150 nan 0.000 0.406 128 N N 0.096 118.637 118.700 -0.266 0.000 2.530 128 N HA 0.529 5.269 4.740 -0.001 0.000 0.273 128 N C -0.006 175.362 175.510 -0.236 0.000 1.173 128 N CA 0.324 53.283 53.050 -0.151 0.000 0.967 128 N CB 1.482 39.960 38.487 -0.015 0.000 1.109 128 N HN 1.184 nan 8.380 nan 0.000 0.453 129 V N -1.325 118.423 119.914 -0.276 0.000 3.182 129 V HA 0.658 4.777 4.120 -0.001 0.000 0.308 129 V C -0.776 175.119 176.094 -0.331 0.000 1.240 129 V CA -0.957 61.140 62.300 -0.338 0.000 1.063 129 V CB 2.257 33.774 31.823 -0.510 0.000 1.076 129 V HN 0.401 nan 8.190 nan 0.000 0.446 130 K N 1.108 121.297 120.400 -0.353 0.000 2.345 130 K HA 0.581 4.901 4.320 -0.001 0.000 0.255 130 K C -1.812 174.528 176.600 -0.434 0.000 0.934 130 K CA -0.369 55.764 56.287 -0.257 0.000 0.801 130 K CB 2.314 34.760 32.500 -0.090 0.000 1.137 130 K HN 0.639 nan 8.250 nan 0.000 0.424 131 F N 2.706 122.446 119.950 -0.349 0.000 2.423 131 F HA 0.100 4.627 4.527 -0.001 0.000 0.356 131 F C 1.453 177.246 175.800 -0.012 0.000 1.170 131 F CA -0.045 57.727 58.000 -0.380 0.000 1.163 131 F CB 0.481 38.974 39.000 -0.845 0.000 1.318 131 F HN 0.628 nan 8.300 nan 0.000 0.569 132 E N 1.516 121.805 120.200 0.149 0.000 2.209 132 E HA -0.207 4.142 4.350 -0.001 0.000 0.196 132 E C 0.893 177.637 176.600 0.241 0.000 0.993 132 E CA 1.207 57.710 56.400 0.172 0.000 0.819 132 E CB 0.047 29.812 29.700 0.110 0.000 0.745 132 E HN 0.687 nan 8.360 nan 0.000 0.477 133 E N 0.082 120.505 120.200 0.372 0.000 2.451 133 E HA 0.190 4.540 4.350 -0.001 0.000 0.194 133 E C 0.457 177.264 176.600 0.345 0.000 1.027 133 E CA 0.001 56.582 56.400 0.302 0.000 0.914 133 E CB 0.775 30.601 29.700 0.209 0.000 1.054 133 E HN 0.247 nan 8.360 nan 0.000 0.461 134 G N 1.437 110.501 108.800 0.439 0.000 2.693 134 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.226 134 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.226 134 G C -0.158 175.062 174.900 0.533 0.000 1.354 134 G CA -0.771 44.582 45.100 0.422 0.000 0.873 134 G HN 0.175 nan 8.290 nan 0.000 0.562 135 L N 1.193 122.562 121.223 0.244 0.000 2.485 135 L HA 0.489 4.828 4.340 -0.001 0.000 0.275 135 L C 1.413 178.330 176.870 0.078 0.000 1.207 135 L CA 1.168 56.015 54.840 0.012 0.000 0.855 135 L CB 0.021 41.950 42.059 -0.217 0.000 1.114 135 L HN 2.025 nan 8.230 nan 0.000 0.485 136 G N 1.332 110.158 108.800 0.044 0.000 2.356 136 G HA2 0.086 4.046 3.960 -0.001 0.000 0.288 136 G HA3 0.086 4.046 3.960 -0.001 0.000 0.288 136 G C -1.170 173.707 174.900 -0.038 0.000 1.302 136 G CA -0.842 44.235 45.100 -0.039 0.000 0.887 136 G HN 0.423 nan 8.290 nan 0.000 0.521 137 T N 0.686 115.113 114.554 -0.212 0.000 2.806 137 T HA 0.642 4.991 4.350 -0.001 0.000 0.290 137 T C -1.124 173.338 174.700 -0.396 0.000 0.966 137 T CA 0.260 62.151 62.100 -0.349 0.000 1.060 137 T CB 0.960 69.440 68.868 -0.645 0.000 0.927 137 T HN 0.402 nan 8.240 nan 0.000 0.485 138 Y N 1.080 121.303 120.300 -0.129 0.000 2.499 138 Y HA 0.470 5.019 4.550 -0.001 0.000 0.347 138 Y C 0.355 176.427 175.900 0.286 0.000 0.987 138 Y CA -1.238 56.962 58.100 0.167 0.000 1.044 138 Y CB 1.800 40.464 38.460 0.339 0.000 1.245 138 Y HN 0.464 nan 8.280 nan 0.000 0.461 139 K N 1.997 122.705 120.400 0.513 0.000 2.234 139 K HA 0.634 4.953 4.320 -0.001 0.000 0.282 139 K C -1.633 175.204 176.600 0.394 0.000 1.039 139 K CA -0.332 56.202 56.287 0.413 0.000 0.928 139 K CB 0.671 33.340 32.500 0.282 0.000 1.039 139 K HN 0.518 nan 8.250 nan 0.000 0.470 140 V N 5.364 125.488 119.914 0.350 0.000 2.444 140 V HA 0.411 4.531 4.120 -0.001 0.000 0.294 140 V C -0.535 175.689 176.094 0.217 0.000 1.022 140 V CA -0.814 61.658 62.300 0.286 0.000 0.850 140 V CB 1.414 33.348 31.823 0.185 0.000 0.992 140 V HN 0.804 nan 8.190 nan 0.000 0.426 141 R N 4.299 124.924 120.500 0.209 0.000 2.513 141 R HA 0.615 4.954 4.340 -0.001 0.000 0.301 141 R C -1.899 174.585 176.300 0.306 0.000 0.968 141 R CA -0.529 55.653 56.100 0.136 0.000 0.872 141 R CB 1.301 31.697 30.300 0.160 0.000 1.177 141 R HN 0.448 nan 8.270 nan 0.000 0.444 142 F N 2.380 122.338 119.950 0.014 0.000 2.427 142 F HA 0.401 4.927 4.527 -0.001 0.000 0.346 142 F C 0.161 175.926 175.800 -0.058 0.000 1.120 142 F CA -1.047 56.909 58.000 -0.074 0.000 1.033 142 F CB 1.868 40.844 39.000 -0.039 0.000 1.126 142 F HN 0.438 nan 8.300 nan 0.000 0.462 143 E N 4.327 124.616 120.200 0.148 0.000 2.145 143 E HA 0.487 4.837 4.350 -0.001 0.000 0.270 143 E C -0.911 175.703 176.600 0.024 0.000 0.906 143 E CA -0.453 56.013 56.400 0.110 0.000 0.761 143 E CB 2.336 32.169 29.700 0.220 0.000 1.116 143 E HN 0.427 nan 8.360 nan 0.000 0.408 144 I N 2.791 123.379 120.570 0.029 0.000 2.390 144 I HA 0.342 4.511 4.170 -0.001 0.000 0.283 144 I C -0.089 176.182 176.117 0.257 0.000 1.016 144 I CA -0.495 60.823 61.300 0.031 0.000 1.151 144 I CB 1.472 39.450 38.000 -0.037 0.000 1.293 144 I HN 0.455 nan 8.210 nan 0.000 0.458 145 A N 4.771 127.700 122.820 0.181 0.000 2.293 145 A HA 0.862 5.181 4.320 -0.001 0.000 0.302 145 A C 0.416 178.043 177.584 0.072 0.000 1.119 145 A CA -0.390 51.773 52.037 0.210 0.000 0.823 145 A CB 0.868 19.892 19.000 0.040 0.000 1.097 145 A HN 0.763 nan 8.150 nan 0.000 0.491 146 A N 2.226 124.832 122.820 -0.358 0.000 2.366 146 A HA 0.573 4.893 4.320 -0.001 0.000 0.250 146 A C -2.345 174.887 177.584 -0.587 0.000 1.099 146 A CA -1.051 50.448 52.037 -0.895 0.000 0.794 146 A CB -0.786 17.363 19.000 -1.417 0.000 1.056 146 A HN 0.611 nan 8.150 nan 0.000 0.499 147 P HA 0.120 nan 4.420 nan 0.000 0.268 147 P C -0.231 176.873 177.300 -0.326 0.000 1.208 147 P CA 0.042 62.882 63.100 -0.434 0.000 0.777 147 P CB 0.406 31.809 31.700 -0.495 0.000 0.875 148 S N 1.109 116.722 115.700 -0.145 0.000 2.566 148 S HA -0.077 4.392 4.470 -0.001 0.000 0.280 148 S C 1.421 175.988 174.600 -0.055 0.000 1.343 148 S CA -0.157 58.001 58.200 -0.071 0.000 1.036 148 S CB -0.188 63.006 63.200 -0.011 0.000 0.866 148 S HN 0.575 nan 8.310 nan 0.000 0.526 149 H N 1.827 120.837 119.070 -0.099 0.000 2.357 149 H HA -0.169 4.386 4.556 -0.001 0.000 0.296 149 H C 0.455 175.750 175.328 -0.056 0.000 1.108 149 H CA 2.056 58.059 56.048 -0.075 0.000 1.273 149 H CB 0.094 29.824 29.762 -0.052 0.000 1.367 149 H HN 0.573 nan 8.280 nan 0.000 0.498 150 D N 0.103 120.522 120.400 0.031 0.000 2.328 150 D HA -0.014 4.625 4.640 -0.001 0.000 0.221 150 D C 1.282 177.552 176.300 -0.049 0.000 1.072 150 D CA 0.175 54.165 54.000 -0.016 0.000 0.850 150 D CB 0.198 41.026 40.800 0.046 0.000 0.922 150 D HN 0.477 nan 8.370 nan 0.000 0.516 151 E N -0.541 119.627 120.200 -0.053 0.000 2.476 151 E HA 0.071 4.421 4.350 -0.001 0.000 0.199 151 E C -0.265 176.271 176.600 -0.106 0.000 1.021 151 E CA -0.066 56.307 56.400 -0.044 0.000 0.907 151 E CB 1.092 30.815 29.700 0.038 0.000 0.974 151 E HN 0.261 nan 8.360 nan 0.000 0.489 152 Y N -0.797 119.329 120.300 -0.288 0.000 2.592 152 Y HA 0.304 4.853 4.550 -0.001 0.000 0.334 152 Y C -0.921 174.880 175.900 -0.164 0.000 1.136 152 Y CA -0.699 57.225 58.100 -0.293 0.000 1.042 152 Y CB 1.769 40.032 38.460 -0.329 0.000 1.325 152 Y HN -0.307 nan 8.280 nan 0.000 0.457 153 S N 2.971 118.484 115.700 -0.311 0.000 2.651 153 S HA 0.772 5.241 4.470 -0.001 0.000 0.279 153 S C -1.757 172.827 174.600 -0.028 0.000 1.148 153 S CA -0.865 57.271 58.200 -0.106 0.000 0.837 153 S CB 1.854 64.954 63.200 -0.168 0.000 1.138 153 S HN 0.511 nan 8.310 nan 0.000 0.478 154 L N 1.515 122.765 121.223 0.044 0.000 2.362 154 L HA 0.500 4.839 4.340 -0.001 0.000 0.271 154 L C -0.355 176.568 176.870 0.089 0.000 1.002 154 L CA -0.781 54.088 54.840 0.049 0.000 0.818 154 L CB 1.475 43.537 42.059 0.004 0.000 1.298 154 L HN 0.673 nan 8.230 nan 0.000 0.420 155 H N 3.734 122.753 119.070 -0.085 0.000 2.803 155 H HA 0.155 4.710 4.556 -0.001 0.000 0.330 155 H C 0.539 175.832 175.328 -0.057 0.000 1.057 155 H CA 0.004 56.011 56.048 -0.069 0.000 1.458 155 H CB 1.760 31.484 29.762 -0.064 0.000 1.470 155 H HN 0.599 nan 8.280 nan 0.000 0.560 156 I N -0.710 119.888 120.570 0.047 0.000 4.240 156 I HA 0.116 4.286 4.170 -0.001 0.000 0.331 156 I C 0.178 176.300 176.117 0.009 0.000 1.381 156 I CA -0.594 60.716 61.300 0.017 0.000 1.136 156 I CB 0.434 38.434 38.000 0.000 0.000 1.137 156 I HN 0.351 nan 8.210 nan 0.000 0.411 157 D N 1.615 122.020 120.400 0.008 0.000 2.357 157 D HA -0.023 4.616 4.640 -0.001 0.000 0.242 157 D C 0.555 176.863 176.300 0.013 0.000 1.153 157 D CA -0.188 53.812 54.000 0.001 0.000 0.918 157 D CB 1.487 42.280 40.800 -0.011 0.000 1.181 157 D HN 0.070 nan 8.370 nan 0.000 0.435 158 E N 0.200 120.404 120.200 0.007 0.000 2.070 158 E HA -0.205 4.144 4.350 -0.001 0.000 0.197 158 E C 1.876 178.483 176.600 0.012 0.000 1.004 158 E CA 1.349 57.754 56.400 0.007 0.000 0.805 158 E CB 0.019 29.721 29.700 0.004 0.000 0.744 158 E HN 0.489 nan 8.360 nan 0.000 0.451 159 Q N -0.793 119.016 119.800 0.014 0.000 2.079 159 Q HA -0.090 4.249 4.340 -0.001 0.000 0.200 159 Q C 2.086 178.102 176.000 0.027 0.000 0.974 159 Q CA 2.046 57.859 55.803 0.017 0.000 0.840 159 Q CB -0.193 28.554 28.738 0.015 0.000 0.898 159 Q HN 0.427 nan 8.270 nan 0.000 0.430 160 T N -3.833 110.751 114.554 0.051 0.000 3.003 160 T HA 0.307 4.656 4.350 -0.001 0.000 0.261 160 T C 0.817 175.555 174.700 0.063 0.000 1.003 160 T CA 0.219 62.362 62.100 0.071 0.000 0.917 160 T CB 0.429 69.402 68.868 0.176 0.000 1.084 160 T HN 0.133 nan 8.240 nan 0.000 0.522 161 G N 1.654 110.493 108.800 0.065 0.000 2.621 161 G HA2 0.547 4.506 3.960 -0.001 0.000 0.271 161 G HA3 0.547 4.506 3.960 -0.001 0.000 0.271 161 G C -0.204 174.696 174.900 -0.001 0.000 1.236 161 G CA -0.078 45.054 45.100 0.054 0.000 0.958 161 G HN 0.867 nan 8.290 nan 0.000 0.512 162 V N -2.617 117.288 119.914 -0.015 0.000 2.919 162 V HA 0.721 4.841 4.120 -0.001 0.000 0.316 162 V C 0.814 176.892 176.094 -0.027 0.000 1.077 162 V CA 0.186 62.463 62.300 -0.039 0.000 0.977 162 V CB 1.717 33.491 31.823 -0.081 0.000 1.039 162 V HN 0.999 nan 8.190 nan 0.000 0.441 163 S N 0.818 116.503 115.700 -0.024 0.000 2.524 163 S HA 0.395 4.865 4.470 -0.001 0.000 0.215 163 S C 0.926 175.516 174.600 -0.016 0.000 0.986 163 S CA 0.218 58.410 58.200 -0.013 0.000 0.911 163 S CB -0.113 63.084 63.200 -0.004 0.000 0.805 163 S HN 1.532 nan 8.310 nan 0.000 0.501 164 G N 1.615 110.395 108.800 -0.033 0.000 2.543 164 G HA2 0.669 4.629 3.960 -0.001 0.000 0.290 164 G HA3 0.669 4.629 3.960 -0.001 0.000 0.290 164 G C -0.508 174.352 174.900 -0.067 0.000 1.310 164 G CA -1.208 43.871 45.100 -0.035 0.000 1.025 164 G HN 0.690 nan 8.290 nan 0.000 0.502 165 R N -2.138 118.323 120.500 -0.066 0.000 2.716 165 R HA 0.502 4.842 4.340 -0.001 0.000 0.271 165 R C -1.554 174.691 176.300 -0.092 0.000 1.028 165 R CA -0.920 55.128 56.100 -0.088 0.000 0.883 165 R CB 0.722 31.028 30.300 0.010 0.000 1.250 165 R HN 0.285 nan 8.270 nan 0.000 0.465 166 F N 1.227 121.175 119.950 -0.003 0.000 2.450 166 F HA 0.268 4.795 4.527 -0.001 0.000 0.339 166 F C 0.487 176.250 175.800 -0.062 0.000 1.146 166 F CA -0.028 57.879 58.000 -0.155 0.000 1.267 166 F CB 0.495 39.252 39.000 -0.405 0.000 1.178 166 F HN 0.546 nan 8.300 nan 0.000 0.585 167 W N 1.540 123.001 121.300 0.268 0.000 2.202 167 W HA 0.488 5.148 4.660 -0.001 0.000 0.332 167 W C 0.882 177.473 176.519 0.120 0.000 1.263 167 W CA -0.386 57.045 57.345 0.143 0.000 1.223 167 W CB 0.213 29.734 29.460 0.102 0.000 1.128 167 W HN 0.456 nan 8.180 nan 0.000 0.573 168 S N 0.348 116.174 115.700 0.209 0.000 2.398 168 S HA -0.073 4.397 4.470 -0.001 0.000 0.220 168 S C 0.476 175.165 174.600 0.148 0.000 1.046 168 S CA 0.323 58.584 58.200 0.102 0.000 0.953 168 S CB -0.535 62.714 63.200 0.082 0.000 0.856 168 S HN 0.631 nan 8.310 nan 0.000 0.506 169 E N 2.310 122.625 120.200 0.191 0.000 2.344 169 E HA 0.230 4.580 4.350 -0.001 0.000 0.270 169 E C -2.536 174.235 176.600 0.285 0.000 1.021 169 E CA -2.304 54.196 56.400 0.166 0.000 0.887 169 E CB 0.680 30.445 29.700 0.108 0.000 0.997 169 E HN 0.213 nan 8.360 nan 0.000 0.429 170 P HA -0.048 nan 4.420 nan 0.000 0.266 170 P C -0.715 176.645 177.300 0.100 0.000 1.195 170 P CA 0.374 63.630 63.100 0.260 0.000 0.768 170 P CB 0.403 32.194 31.700 0.152 0.000 0.838 171 L N 2.158 123.356 121.223 -0.043 0.000 2.395 171 L HA 0.352 4.692 4.340 -0.001 0.000 0.269 171 L C 0.075 176.873 176.870 -0.120 0.000 1.133 171 L CA -0.568 54.139 54.840 -0.222 0.000 0.812 171 L CB 0.700 42.447 42.059 -0.520 0.000 1.125 171 L HN 0.082 nan 8.230 nan 0.000 0.452 172 V N 1.786 121.619 119.914 -0.136 0.000 2.487 172 V HA 0.666 4.785 4.120 -0.001 0.000 0.298 172 V C -0.132 175.840 176.094 -0.203 0.000 1.028 172 V CA -0.548 61.679 62.300 -0.123 0.000 0.860 172 V CB 1.676 33.431 31.823 -0.114 0.000 0.991 172 V HN 0.845 nan 8.190 nan 0.000 0.427 173 A N 4.863 127.535 122.820 -0.247 0.000 2.319 173 A HA 0.884 5.204 4.320 -0.001 0.000 0.310 173 A C -0.407 176.671 177.584 -0.842 0.000 1.152 173 A CA -0.527 51.194 52.037 -0.527 0.000 0.783 173 A CB 0.939 19.686 19.000 -0.421 0.000 1.184 173 A HN 0.944 nan 8.150 nan 0.000 0.474 174 E N 2.004 121.595 120.200 -1.015 0.000 2.408 174 E HA 0.595 4.944 4.350 -0.001 0.000 0.275 174 E C -1.790 174.239 176.600 -0.951 0.000 0.935 174 E CA -0.862 55.030 56.400 -0.847 0.000 0.775 174 E CB 1.626 31.129 29.700 -0.328 0.000 1.277 174 E HN 0.623 nan 8.360 nan 0.000 0.455 175 W N 1.939 123.197 121.300 -0.069 0.000 2.647 175 W HA 0.224 4.883 4.660 -0.001 0.000 0.328 175 W C -0.548 176.026 176.519 0.091 0.000 1.018 175 W CA -0.563 56.788 57.345 0.011 0.000 1.245 175 W CB 1.841 31.307 29.460 0.010 0.000 1.356 175 W HN 0.685 nan 8.180 nan 0.000 0.443 176 D N 0.379 120.937 120.400 0.265 0.000 2.323 176 D HA -0.054 4.585 4.640 -0.001 0.000 0.209 176 D C 0.344 176.878 176.300 0.390 0.000 0.973 176 D CA 1.391 55.551 54.000 0.266 0.000 0.874 176 D CB 0.500 41.396 40.800 0.160 0.000 0.930 176 D HN 0.339 nan 8.370 nan 0.000 0.521 177 D N 0.088 120.685 120.400 0.329 0.000 2.945 177 D HA 0.021 4.660 4.640 -0.001 0.000 0.366 177 D C -0.477 175.921 176.300 0.163 0.000 1.352 177 D CA -0.452 53.679 54.000 0.219 0.000 0.810 177 D CB 0.269 41.176 40.800 0.177 0.000 1.170 177 D HN 0.017 nan 8.370 nan 0.000 0.461 178 F N 2.213 122.228 119.950 0.108 0.000 2.495 178 F HA 0.181 4.708 4.527 -0.001 0.000 0.365 178 F C 0.525 176.328 175.800 0.004 0.000 1.090 178 F CA -0.332 57.699 58.000 0.051 0.000 1.235 178 F CB 0.892 39.926 39.000 0.056 0.000 1.119 178 F HN -0.205 nan 8.300 nan 0.000 0.562 179 E N 7.749 127.369 120.200 -0.968 0.000 2.055 179 E HA 0.077 4.426 4.350 -0.001 0.000 0.274 179 E C -1.279 174.691 176.600 -1.049 0.000 0.949 179 E CA -0.337 55.609 56.400 -0.758 0.000 0.775 179 E CB 0.224 29.672 29.700 -0.419 0.000 1.097 179 E HN 0.683 nan 8.360 nan 0.000 0.404 180 W N 7.150 127.890 121.300 -0.933 0.000 2.433 180 W HA 0.187 4.846 4.660 -0.001 0.000 0.331 180 W C -0.562 175.670 176.519 -0.479 0.000 1.110 180 W CA -0.568 56.276 57.345 -0.836 0.000 1.450 180 W CB 0.593 29.408 29.460 -1.075 0.000 1.348 180 W HN 0.588 nan 8.180 nan 0.000 0.415 181 K N 4.610 124.577 120.400 -0.722 0.000 2.387 181 K HA 0.292 4.611 4.320 -0.001 0.000 0.198 181 K C 0.837 176.857 176.600 -0.966 0.000 1.022 181 K CA 0.439 56.306 56.287 -0.699 0.000 1.128 181 K CB 0.388 32.624 32.500 -0.440 0.000 0.853 181 K HN 0.654 nan 8.250 nan 0.000 0.523 182 G N 2.655 110.363 108.800 -1.819 0.000 2.757 182 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.638 182 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.638 182 G C -2.944 171.257 174.900 -1.164 0.000 1.344 182 G CA -1.219 42.886 45.100 -1.660 0.000 0.855 182 G HN -0.059 nan 8.290 nan 0.000 0.537 183 P HA 0.211 nan 4.420 nan 0.000 0.268 183 P C -0.263 176.236 177.300 -1.335 0.000 1.205 183 P CA 0.266 62.551 63.100 -1.359 0.000 0.771 183 P CB 0.755 31.773 31.700 -1.138 0.000 0.858 184 Q N 1.682 120.459 119.800 -1.705 0.000 2.268 184 Q HA 0.202 4.541 4.340 -0.001 0.000 0.289 184 Q C -0.399 175.470 176.000 -0.218 0.000 0.893 184 Q CA 0.131 55.450 55.803 -0.807 0.000 1.057 184 Q CB -0.190 27.891 28.738 -1.095 0.000 1.173 184 Q HN 0.618 nan 8.270 nan 0.000 0.449 185 W N 0.000 121.297 121.300 -0.004 0.000 2.388 185 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 185 W CA 0.000 57.386 57.345 0.069 0.000 1.226 185 W CB 0.000 29.539 29.460 0.132 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535