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 2r90_1_B DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.624 176.600 0.040 0.000 1.382 1 E CA 0.000 56.415 56.400 0.026 0.000 0.976 1 E CB 0.000 29.710 29.700 0.016 0.000 0.812 2 D N 3.847 124.274 120.400 0.045 0.000 2.443 2 D HA 0.215 4.855 4.640 -0.001 0.000 0.281 2 D C -2.214 174.105 176.300 0.033 0.000 1.210 2 D CA -1.254 52.789 54.000 0.071 0.000 0.875 2 D CB 1.183 42.045 40.800 0.104 0.000 1.125 2 D HN 0.093 nan 8.370 nan 0.000 0.503 3 P HA -0.324 nan 4.420 nan 0.000 0.262 3 P C -1.435 175.856 177.300 -0.016 0.000 0.791 3 P CA 1.625 64.723 63.100 -0.004 0.000 1.083 3 P CB -1.117 30.577 31.700 -0.011 0.000 0.832 4 P HA -0.081 nan 4.420 nan 0.000 0.216 4 P C -0.032 177.249 177.300 -0.031 0.000 0.997 4 P CA 2.000 65.076 63.100 -0.039 0.000 0.967 4 P CB -0.486 31.176 31.700 -0.062 0.000 0.588 5 A N -1.663 121.133 122.820 -0.040 0.000 2.978 5 A HA 0.349 4.669 4.320 -0.001 0.000 0.341 5 A C -0.447 177.116 177.584 -0.034 0.000 1.105 5 A CA -0.260 51.757 52.037 -0.033 0.000 0.819 5 A CB -0.517 18.461 19.000 -0.037 0.000 1.080 5 A HN 0.329 nan 8.150 nan 0.000 0.476 6 c N 2.037 120.628 118.600 -0.016 0.000 2.400 6 c HA 0.347 4.916 4.570 -0.001 0.000 0.457 6 c C 1.822 175.919 174.090 0.011 0.000 1.020 6 c CA 0.348 56.681 56.329 0.006 0.000 1.258 6 c CB -1.797 40.743 42.510 0.050 0.000 1.532 6 c HN 1.030 nan 8.230 nan 0.000 0.537 7 G N 2.968 111.758 108.800 -0.017 0.000 2.484 7 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.289 7 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.289 7 G C 0.644 175.524 174.900 -0.034 0.000 0.679 7 G CA 1.344 46.425 45.100 -0.032 0.000 0.722 7 G HN 1.177 nan 8.290 nan 0.000 0.551 8 S N -2.144 113.545 115.700 -0.018 0.000 3.634 8 S HA -0.177 4.293 4.470 -0.001 0.000 0.501 8 S C 0.389 174.960 174.600 -0.047 0.000 0.789 8 S CA 0.509 58.692 58.200 -0.028 0.000 1.378 8 S CB -1.235 61.941 63.200 -0.040 0.000 0.896 8 S HN 0.611 nan 8.310 nan 0.000 0.703 9 I N 3.484 124.046 120.570 -0.013 0.000 2.460 9 I HA 0.430 4.600 4.170 -0.001 0.000 0.298 9 I C 0.482 176.584 176.117 -0.024 0.000 0.989 9 I CA -1.088 60.205 61.300 -0.013 0.000 1.173 9 I CB 1.899 39.960 38.000 0.102 0.000 1.338 9 I HN 0.175 nan 8.210 nan 0.000 0.456 10 V N 7.065 126.910 119.914 -0.116 0.000 2.488 10 V HA 0.219 4.339 4.120 -0.001 0.000 0.277 10 V C -2.186 173.999 176.094 0.152 0.000 1.046 10 V CA -1.524 60.740 62.300 -0.060 0.000 0.986 10 V CB 0.404 32.044 31.823 -0.305 0.000 0.989 10 V HN 0.568 nan 8.190 nan 0.000 0.475 11 P HA 0.336 nan 4.420 nan 0.000 0.276 11 P C 0.645 177.989 177.300 0.074 0.000 1.244 11 P CA -0.552 62.623 63.100 0.127 0.000 0.801 11 P CB 0.769 32.501 31.700 0.052 0.000 1.006 12 R N 1.685 122.136 120.500 -0.082 0.000 2.096 12 R HA -0.214 4.126 4.340 -0.001 0.000 0.240 12 R C 2.293 178.260 176.300 -0.554 0.000 1.139 12 R CA 1.698 57.466 56.100 -0.553 0.000 0.952 12 R CB -0.644 29.441 30.300 -0.358 0.000 0.854 12 R HN 0.567 nan 8.270 nan 0.000 0.436 13 R N 1.080 121.432 120.500 -0.248 0.000 2.119 13 R HA -0.216 4.123 4.340 -0.001 0.000 0.246 13 R C 1.910 178.134 176.300 -0.126 0.000 1.146 13 R CA 2.060 58.060 56.100 -0.166 0.000 0.962 13 R CB -0.562 29.691 30.300 -0.079 0.000 0.863 13 R HN 0.380 nan 8.270 nan 0.000 0.442 14 E N 1.052 121.221 120.200 -0.052 0.000 2.107 14 E HA -0.117 4.233 4.350 -0.001 0.000 0.191 14 E C 1.594 178.292 176.600 0.164 0.000 0.982 14 E CA 1.198 57.634 56.400 0.060 0.000 0.809 14 E CB -0.073 29.694 29.700 0.111 0.000 0.756 14 E HN 0.685 nan 8.360 nan 0.000 0.459 15 W N 0.173 121.532 121.300 0.098 0.000 3.405 15 W HA 0.279 4.939 4.660 -0.000 0.000 0.300 15 W C -0.538 176.020 176.519 0.066 0.000 1.286 15 W CA -0.177 57.239 57.345 0.117 0.000 1.762 15 W CB -0.156 29.427 29.460 0.205 0.000 1.087 15 W HN -0.056 nan 8.180 nan 0.000 0.703 16 R N 0.032 120.501 120.500 -0.051 0.000 3.532 16 R HA -0.163 4.177 4.340 -0.001 0.000 0.284 16 R C 0.517 176.677 176.300 -0.233 0.000 1.140 16 R CA 0.781 56.821 56.100 -0.101 0.000 0.768 16 R CB -2.340 27.979 30.300 0.032 0.000 1.252 16 R HN 0.254 nan 8.270 nan 0.000 0.454 17 A N 0.829 123.243 122.820 -0.677 0.000 2.429 17 A HA 0.455 4.774 4.320 -0.001 0.000 0.242 17 A C 0.822 178.204 177.584 -0.336 0.000 1.088 17 A CA -0.055 51.509 52.037 -0.788 0.000 0.784 17 A CB 0.360 18.487 19.000 -1.455 0.000 1.038 17 A HN 0.299 nan 8.150 nan 0.000 0.501 18 L N 0.803 121.912 121.223 -0.190 0.000 2.357 18 L HA 0.504 4.843 4.340 -0.001 0.000 0.273 18 L C 0.974 177.788 176.870 -0.093 0.000 1.080 18 L CA -0.523 54.262 54.840 -0.091 0.000 0.803 18 L CB 1.233 43.281 42.059 -0.018 0.000 1.174 18 L HN 0.814 nan 8.230 nan 0.000 0.443 19 A N 2.241 125.019 122.820 -0.069 0.000 2.548 19 A HA 0.185 4.505 4.320 -0.001 0.000 0.247 19 A C 0.515 178.086 177.584 -0.022 0.000 1.067 19 A CA 0.148 52.153 52.037 -0.053 0.000 0.757 19 A CB 0.122 19.100 19.000 -0.037 0.000 0.996 19 A HN 0.720 nan 8.150 nan 0.000 0.504 20 S N 1.651 117.340 115.700 -0.018 0.000 2.584 20 S HA 0.214 4.684 4.470 -0.001 0.000 0.270 20 S C 0.413 175.020 174.600 0.011 0.000 1.346 20 S CA 0.072 58.279 58.200 0.012 0.000 1.018 20 S CB 0.337 63.543 63.200 0.011 0.000 0.899 20 S HN 0.670 nan 8.310 nan 0.000 0.542 21 E N 1.078 121.292 120.200 0.024 0.000 3.191 21 E HA 0.190 4.540 4.350 -0.001 0.000 0.192 21 E C -0.869 175.743 176.600 0.020 0.000 0.972 21 E CA -0.323 56.088 56.400 0.019 0.000 1.266 21 E CB 0.294 30.007 29.700 0.021 0.000 1.076 21 E HN 0.534 nan 8.360 nan 0.000 0.462 22 c N 0.469 119.081 118.600 0.019 0.000 2.536 22 c HA 0.346 4.915 4.570 -0.001 0.000 0.396 22 c C 1.636 175.731 174.090 0.009 0.000 1.279 22 c CA -0.305 56.031 56.329 0.012 0.000 2.148 22 c CB 0.672 43.188 42.510 0.011 0.000 2.584 22 c HN 0.510 nan 8.230 nan 0.000 0.579 23 R N -0.185 120.317 120.500 0.005 0.000 2.394 23 R HA 0.105 4.445 4.340 -0.001 0.000 0.220 23 R C 0.213 176.517 176.300 0.007 0.000 0.887 23 R CA 0.119 56.222 56.100 0.006 0.000 1.034 23 R CB 0.309 30.612 30.300 0.005 0.000 1.179 23 R HN 0.773 nan 8.270 nan 0.000 0.561 24 E N 1.482 121.683 120.200 0.002 0.000 2.316 24 E HA 0.107 4.457 4.350 -0.001 0.000 0.275 24 E C -0.455 176.156 176.600 0.018 0.000 1.029 24 E CA -0.153 56.250 56.400 0.005 0.000 0.871 24 E CB 0.892 30.587 29.700 -0.007 0.000 1.022 24 E HN -0.077 nan 8.360 nan 0.000 0.418 25 R N 2.294 122.809 120.500 0.026 0.000 2.457 25 R HA 0.354 4.693 4.340 -0.001 0.000 0.284 25 R C -0.054 176.278 176.300 0.053 0.000 1.024 25 R CA -0.633 55.492 56.100 0.041 0.000 1.025 25 R CB 0.718 31.042 30.300 0.040 0.000 1.063 25 R HN 0.479 nan 8.270 nan 0.000 0.493 26 L N 1.102 122.370 121.223 0.075 0.000 2.326 26 L HA 0.159 4.498 4.340 -0.001 0.000 0.278 26 L C 0.926 177.850 176.870 0.091 0.000 1.092 26 L CA -0.176 54.722 54.840 0.095 0.000 0.810 26 L CB 1.468 43.609 42.059 0.137 0.000 1.153 26 L HN 0.576 nan 8.230 nan 0.000 0.439 27 T N 4.142 118.748 114.554 0.087 0.000 2.761 27 T HA 0.222 4.572 4.350 -0.001 0.000 0.296 27 T C 0.020 174.775 174.700 0.092 0.000 0.934 27 T CA -0.492 61.654 62.100 0.076 0.000 1.091 27 T CB 0.305 69.209 68.868 0.059 0.000 0.896 27 T HN 0.531 nan 8.240 nan 0.000 0.515 28 R N 4.770 125.318 120.500 0.079 0.000 2.229 28 R HA 0.471 4.811 4.340 -0.001 0.000 0.328 28 R C -2.161 174.172 176.300 0.055 0.000 1.009 28 R CA -1.575 54.569 56.100 0.075 0.000 0.864 28 R CB 0.600 30.938 30.300 0.063 0.000 1.085 28 R HN 0.580 nan 8.270 nan 0.000 0.453 29 P HA 0.120 nan 4.420 nan 0.000 0.278 29 P C -1.123 176.238 177.300 0.101 0.000 1.238 29 P CA -0.570 62.569 63.100 0.065 0.000 0.794 29 P CB 1.118 32.845 31.700 0.045 0.000 0.955 30 V N 4.146 124.141 119.914 0.134 0.000 2.322 30 V HA 0.131 4.251 4.120 -0.001 0.000 0.258 30 V C 1.877 178.079 176.094 0.180 0.000 1.074 30 V CA -0.184 62.232 62.300 0.193 0.000 0.909 30 V CB 0.114 32.087 31.823 0.250 0.000 1.090 30 V HN 0.605 nan 8.190 nan 0.000 0.486 31 R N 4.376 124.962 120.500 0.144 0.000 2.115 31 R HA -0.071 4.268 4.340 -0.001 0.000 0.230 31 R C -0.139 176.141 176.300 -0.034 0.000 1.111 31 R CA 1.258 57.356 56.100 -0.002 0.000 0.976 31 R CB 0.056 30.252 30.300 -0.173 0.000 0.870 31 R HN 0.510 nan 8.270 nan 0.000 0.445 32 Y N -0.553 119.920 120.300 0.288 0.000 2.487 32 Y HA 0.532 5.081 4.550 -0.001 0.000 0.337 32 Y C -0.535 175.547 175.900 0.304 0.000 1.076 32 Y CA -1.143 57.156 58.100 0.330 0.000 1.115 32 Y CB 2.305 41.027 38.460 0.437 0.000 1.235 32 Y HN -0.318 nan 8.280 nan 0.000 0.468 33 V N 3.324 123.513 119.914 0.458 0.000 2.482 33 V HA 0.393 4.512 4.120 -0.001 0.000 0.295 33 V C -0.969 175.291 176.094 0.276 0.000 1.026 33 V CA -0.854 61.645 62.300 0.332 0.000 0.856 33 V CB 1.623 33.629 31.823 0.306 0.000 1.001 33 V HN 0.536 nan 8.190 nan 0.000 0.424 34 V N 5.766 125.793 119.914 0.188 0.000 2.435 34 V HA 0.516 4.636 4.120 -0.001 0.000 0.290 34 V C -0.021 176.113 176.094 0.066 0.000 1.030 34 V CA -0.669 61.693 62.300 0.103 0.000 0.881 34 V CB 1.881 33.744 31.823 0.066 0.000 0.983 34 V HN 0.567 nan 8.190 nan 0.000 0.445 35 V N 4.609 124.575 119.914 0.087 0.000 2.472 35 V HA 0.752 4.872 4.120 -0.001 0.000 0.290 35 V C 0.314 176.456 176.094 0.079 0.000 1.037 35 V CA 0.031 62.393 62.300 0.103 0.000 0.908 35 V CB 1.649 33.516 31.823 0.075 0.000 0.985 35 V HN 1.123 nan 8.190 nan 0.000 0.454 36 S N 2.880 118.654 115.700 0.125 0.000 2.794 36 S HA 0.746 5.215 4.470 -0.001 0.000 0.299 36 S C -0.969 173.805 174.600 0.290 0.000 1.179 36 S CA -0.882 57.450 58.200 0.221 0.000 0.838 36 S CB 2.079 65.419 63.200 0.234 0.000 1.206 36 S HN 1.047 nan 8.310 nan 0.000 0.523 37 H N -2.072 117.117 119.070 0.199 0.000 2.856 37 H HA 0.554 5.110 4.556 -0.001 0.000 0.355 37 H C 0.773 176.194 175.328 0.155 0.000 1.079 37 H CA -0.461 55.708 56.048 0.202 0.000 1.240 37 H CB 1.534 31.477 29.762 0.301 0.000 1.701 37 H HN 0.721 nan 8.280 nan 0.000 0.527 38 T N 0.770 115.372 114.554 0.080 0.000 2.946 38 T HA -0.092 4.257 4.350 -0.001 0.000 0.271 38 T C 1.668 176.292 174.700 -0.127 0.000 1.104 38 T CA 0.760 62.892 62.100 0.054 0.000 1.114 38 T CB -0.501 68.382 68.868 0.023 0.000 0.867 38 T HN 1.420 nan 8.240 nan 0.000 0.513 39 A N 0.072 122.622 122.820 -0.450 0.000 2.847 39 A HA 0.006 4.325 4.320 -0.001 0.000 0.263 39 A C 1.032 178.438 177.584 -0.297 0.000 1.391 39 A CA 1.253 52.916 52.037 -0.624 0.000 0.866 39 A CB -2.216 16.459 19.000 -0.542 0.000 1.057 39 A HN 1.232 nan 8.150 nan 0.000 0.673 40 G N -1.134 107.538 108.800 -0.213 0.000 2.782 40 G HA2 0.594 4.554 3.960 -0.001 0.000 0.201 40 G HA3 0.594 4.554 3.960 -0.001 0.000 0.201 40 G C 0.270 175.057 174.900 -0.189 0.000 1.374 40 G CA 0.374 45.366 45.100 -0.180 0.000 1.039 40 G HN 0.866 nan 8.290 nan 0.000 0.576 41 S N -0.014 115.570 115.700 -0.194 0.000 2.603 41 S HA 0.372 4.842 4.470 -0.001 0.000 0.268 41 S C -0.037 174.428 174.600 -0.224 0.000 1.317 41 S CA -0.518 57.518 58.200 -0.273 0.000 1.012 41 S CB 0.508 63.561 63.200 -0.244 0.000 0.926 41 S HN 0.686 nan 8.310 nan 0.000 0.539 42 H N -1.657 117.359 119.070 -0.090 0.000 2.630 42 H HA 0.768 5.324 4.556 -0.000 0.000 0.343 42 H C -0.617 174.688 175.328 -0.039 0.000 1.232 42 H CA -1.180 54.836 56.048 -0.053 0.000 1.294 42 H CB 0.737 30.482 29.762 -0.028 0.000 1.746 42 H HN 0.770 nan 8.280 nan 0.000 0.593 43 c N 0.578 119.285 118.600 0.179 0.000 2.880 43 c HA 0.277 4.846 4.570 -0.001 0.000 0.320 43 c C 0.341 174.497 174.090 0.109 0.000 1.176 43 c CA -0.606 55.779 56.329 0.094 0.000 1.390 43 c CB 1.605 44.111 42.510 -0.008 0.000 1.846 43 c HN 0.996 nan 8.230 nan 0.000 0.478 44 D N 0.758 121.215 120.400 0.094 0.000 2.454 44 D HA 0.142 4.781 4.640 -0.001 0.000 0.219 44 D C 0.755 177.096 176.300 0.067 0.000 1.081 44 D CA 0.685 54.732 54.000 0.079 0.000 0.867 44 D CB -0.060 40.782 40.800 0.070 0.000 1.054 44 D HN 0.832 nan 8.370 nan 0.000 0.500 45 T N -2.604 111.986 114.554 0.060 0.000 2.944 45 T HA 0.482 4.832 4.350 -0.001 0.000 0.284 45 T C -2.065 172.682 174.700 0.078 0.000 1.010 45 T CA -1.767 60.369 62.100 0.061 0.000 1.025 45 T CB 2.326 71.223 68.868 0.049 0.000 1.079 45 T HN -0.330 nan 8.240 nan 0.000 0.516 46 P HA 0.107 nan 4.420 nan 0.000 0.222 46 P C 1.510 178.890 177.300 0.134 0.000 1.153 46 P CA 0.854 64.048 63.100 0.156 0.000 0.798 46 P CB -0.206 31.576 31.700 0.137 0.000 0.796 47 A N 0.690 123.563 122.820 0.088 0.000 1.855 47 A HA -0.180 4.140 4.320 -0.001 0.000 0.215 47 A C 2.442 180.053 177.584 0.044 0.000 1.191 47 A CA 2.485 54.565 52.037 0.071 0.000 0.613 47 A CB -1.686 17.346 19.000 0.054 0.000 0.829 47 A HN 0.328 nan 8.150 nan 0.000 0.442 48 S N -0.987 114.730 115.700 0.028 0.000 2.399 48 S HA -0.197 4.272 4.470 -0.001 0.000 0.231 48 S C 1.855 176.428 174.600 -0.045 0.000 1.022 48 S CA 1.493 59.692 58.200 -0.001 0.000 0.983 48 S CB -1.281 61.921 63.200 0.004 0.000 0.803 48 S HN 0.536 nan 8.310 nan 0.000 0.480 49 c N 1.635 120.200 118.600 -0.058 0.000 2.448 49 c HA 0.386 4.956 4.570 -0.001 0.000 0.280 49 c C 3.128 176.990 174.090 -0.380 0.000 1.398 49 c CA 0.229 56.424 56.329 -0.223 0.000 1.774 49 c CB -1.725 40.668 42.510 -0.196 0.000 1.888 49 c HN 0.779 nan 8.230 nan 0.000 0.519 50 A N 0.154 122.906 122.820 -0.114 0.000 1.840 50 A HA -0.199 4.120 4.320 -0.001 0.000 0.214 50 A C 2.074 179.645 177.584 -0.022 0.000 1.198 50 A CA 1.674 53.709 52.037 -0.002 0.000 0.608 50 A CB -0.773 18.340 19.000 0.188 0.000 0.839 50 A HN 0.546 nan 8.150 nan 0.000 0.443 51 Q N -0.978 118.822 119.800 -0.001 0.000 2.181 51 Q HA -0.256 4.083 4.340 -0.001 0.000 0.205 51 Q C 2.136 178.101 176.000 -0.058 0.000 0.980 51 Q CA 2.073 57.880 55.803 0.007 0.000 0.862 51 Q CB -0.238 28.509 28.738 0.015 0.000 0.905 51 Q HN 0.602 nan 8.270 nan 0.000 0.429 52 Q N -0.363 119.354 119.800 -0.138 0.000 2.170 52 Q HA -0.072 4.267 4.340 -0.001 0.000 0.203 52 Q C 1.767 177.618 176.000 -0.247 0.000 0.976 52 Q CA 1.772 57.468 55.803 -0.178 0.000 0.858 52 Q CB -0.561 28.060 28.738 -0.195 0.000 0.907 52 Q HN 0.506 nan 8.270 nan 0.000 0.433 53 A N -0.212 122.368 122.820 -0.400 0.000 1.898 53 A HA -0.226 4.093 4.320 -0.001 0.000 0.216 53 A C 2.054 179.439 177.584 -0.333 0.000 1.181 53 A CA 1.531 53.199 52.037 -0.615 0.000 0.620 53 A CB -0.582 17.697 19.000 -1.202 0.000 0.819 53 A HN 0.492 nan 8.150 nan 0.000 0.442 54 Q N -0.116 119.675 119.800 -0.015 0.000 2.061 54 Q HA -0.223 4.116 4.340 -0.001 0.000 0.204 54 Q C 1.984 178.051 176.000 0.112 0.000 0.984 54 Q CA 2.051 58.000 55.803 0.244 0.000 0.846 54 Q CB -0.273 28.592 28.738 0.211 0.000 0.902 54 Q HN 0.836 nan 8.270 nan 0.000 0.421 55 N N -0.781 117.932 118.700 0.022 0.000 2.069 55 N HA -0.182 4.557 4.740 -0.001 0.000 0.191 55 N C 1.742 177.263 175.510 0.018 0.000 1.031 55 N CA 1.465 54.523 53.050 0.013 0.000 0.852 55 N CB -0.055 38.412 38.487 -0.033 0.000 1.018 55 N HN 0.033 nan 8.380 nan 0.000 0.423 56 V N 1.187 121.068 119.914 -0.054 0.000 2.490 56 V HA -0.229 3.891 4.120 -0.001 0.000 0.250 56 V C 2.373 178.388 176.094 -0.131 0.000 1.061 56 V CA 1.554 63.791 62.300 -0.105 0.000 1.064 56 V CB -0.563 31.171 31.823 -0.148 0.000 0.670 56 V HN 0.393 nan 8.190 nan 0.000 0.461 57 Q N 0.416 120.221 119.800 0.007 0.000 2.096 57 Q HA -0.156 4.184 4.340 -0.001 0.000 0.197 57 Q C 2.516 178.604 176.000 0.148 0.000 0.964 57 Q CA 1.785 57.660 55.803 0.119 0.000 0.838 57 Q CB -0.057 28.870 28.738 0.314 0.000 0.906 57 Q HN 0.775 nan 8.270 nan 0.000 0.444 58 S N -0.400 115.381 115.700 0.135 0.000 2.382 58 S HA -0.211 4.259 4.470 -0.001 0.000 0.228 58 S C 1.881 176.529 174.600 0.080 0.000 1.027 58 S CA 1.067 59.325 58.200 0.097 0.000 0.991 58 S CB -0.829 62.423 63.200 0.086 0.000 0.823 58 S HN 0.567 nan 8.310 nan 0.000 0.469 59 Y N 2.476 122.790 120.300 0.022 0.000 2.145 59 Y HA -0.163 4.387 4.550 -0.001 0.000 0.286 59 Y C 2.504 178.419 175.900 0.026 0.000 1.145 59 Y CA 2.140 60.250 58.100 0.017 0.000 1.148 59 Y CB -0.800 37.681 38.460 0.035 0.000 0.981 59 Y HN 0.302 nan 8.280 nan 0.000 0.507 60 H N -1.166 117.830 119.070 -0.123 0.000 2.353 60 H HA -0.120 4.436 4.556 -0.001 0.000 0.300 60 H C 2.307 177.459 175.328 -0.294 0.000 1.090 60 H CA 1.917 57.788 56.048 -0.295 0.000 1.327 60 H CB -0.642 29.153 29.762 0.055 0.000 1.383 60 H HN 0.302 nan 8.280 nan 0.000 0.508 61 V N 0.452 120.375 119.914 0.015 0.000 2.341 61 V HA -0.092 4.027 4.120 -0.001 0.000 0.240 61 V C 2.452 178.496 176.094 -0.082 0.000 1.035 61 V CA 1.131 63.430 62.300 -0.001 0.000 1.033 61 V CB -0.085 31.778 31.823 0.067 0.000 0.678 61 V HN 0.247 nan 8.190 nan 0.000 0.464 62 R N 1.163 121.617 120.500 -0.077 0.000 2.073 62 R HA -0.083 4.256 4.340 -0.001 0.000 0.234 62 R C 1.973 178.171 176.300 -0.169 0.000 1.134 62 R CA 1.566 57.612 56.100 -0.089 0.000 0.952 62 R CB -1.292 28.977 30.300 -0.052 0.000 0.850 62 R HN 0.511 nan 8.270 nan 0.000 0.433 63 N N 0.605 119.130 118.700 -0.292 0.000 2.148 63 N HA -0.001 4.738 4.740 -0.001 0.000 0.186 63 N C 1.928 177.157 175.510 -0.468 0.000 1.031 63 N CA 0.903 53.712 53.050 -0.402 0.000 0.848 63 N CB -0.282 37.835 38.487 -0.616 0.000 1.005 63 N HN 0.139 nan 8.380 nan 0.000 0.427 64 L N -0.186 120.630 121.223 -0.678 0.000 2.554 64 L HA 0.219 4.558 4.340 -0.001 0.000 0.226 64 L C 0.846 177.413 176.870 -0.506 0.000 1.137 64 L CA 0.207 54.608 54.840 -0.732 0.000 0.863 64 L CB -0.433 40.813 42.059 -1.355 0.000 0.985 64 L HN 0.251 nan 8.230 nan 0.000 0.451 65 G N -0.794 107.814 108.800 -0.321 0.000 2.221 65 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.265 65 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.265 65 G C -0.240 174.701 174.900 0.069 0.000 1.041 65 G CA -0.306 44.730 45.100 -0.107 0.000 0.807 65 G HN 0.154 nan 8.290 nan 0.000 0.502 66 W N -1.160 120.101 121.300 -0.066 0.000 2.359 66 W HA 0.531 5.190 4.660 -0.001 0.000 0.344 66 W C 1.902 178.412 176.519 -0.016 0.000 1.170 66 W CA -1.223 56.093 57.345 -0.048 0.000 1.296 66 W CB 0.037 29.457 29.460 -0.066 0.000 1.197 66 W HN 0.563 nan 8.180 nan 0.000 0.618 67 c N -1.008 117.726 118.600 0.223 0.000 2.449 67 c HA 0.031 4.601 4.570 -0.001 0.000 0.283 67 c C 0.223 174.390 174.090 0.129 0.000 1.453 67 c CA 0.743 57.146 56.329 0.123 0.000 1.779 67 c CB -1.463 41.086 42.510 0.065 0.000 1.779 67 c HN 0.590 nan 8.230 nan 0.000 0.546 68 D N -2.315 118.205 120.400 0.200 0.000 2.997 68 D HA 0.122 4.761 4.640 -0.001 0.000 0.276 68 D C -0.944 175.537 176.300 0.301 0.000 1.141 68 D CA -0.245 53.873 54.000 0.196 0.000 0.727 68 D CB 0.978 41.850 40.800 0.121 0.000 1.306 68 D HN 0.211 nan 8.370 nan 0.000 0.439 69 V N 2.190 122.282 119.914 0.296 0.000 2.678 69 V HA 0.304 4.424 4.120 -0.001 0.000 0.304 69 V C 1.659 177.946 176.094 0.321 0.000 1.086 69 V CA 1.794 64.288 62.300 0.324 0.000 1.246 69 V CB 0.619 32.575 31.823 0.222 0.000 0.861 69 V HN 0.734 nan 8.190 nan 0.000 0.491 70 G N 5.877 114.987 108.800 0.518 0.000 2.498 70 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.219 70 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.219 70 G C 0.342 175.208 174.900 -0.057 0.000 1.119 70 G CA 0.362 45.507 45.100 0.075 0.000 0.766 70 G HN 0.763 nan 8.290 nan 0.000 0.552 71 Y N -0.266 120.161 120.300 0.212 0.000 2.310 71 Y HA 0.270 4.820 4.550 -0.000 0.000 0.326 71 Y C 1.321 177.180 175.900 -0.068 0.000 1.151 71 Y CA -0.908 57.233 58.100 0.068 0.000 1.195 71 Y CB 1.233 39.723 38.460 0.050 0.000 1.210 71 Y HN -0.067 nan 8.280 nan 0.000 0.483 72 N N 1.423 120.126 118.700 0.004 0.000 2.142 72 N HA -0.042 4.698 4.740 -0.001 0.000 0.186 72 N C -1.080 173.989 175.510 -0.735 0.000 1.023 72 N CA 1.191 54.051 53.050 -0.318 0.000 0.852 72 N CB 0.088 38.447 38.487 -0.212 0.000 0.998 72 N HN 0.369 nan 8.380 nan 0.000 0.424 73 F N -0.624 119.263 119.950 -0.105 0.000 2.591 73 F HA 0.470 4.997 4.527 -0.001 0.000 0.309 73 F C -1.067 174.655 175.800 -0.129 0.000 1.098 73 F CA -0.896 57.022 58.000 -0.136 0.000 0.937 73 F CB 1.563 40.414 39.000 -0.247 0.000 1.250 73 F HN -0.285 nan 8.300 nan 0.000 0.447 74 L N 4.500 125.761 121.223 0.063 0.000 2.333 74 L HA 0.559 4.898 4.340 -0.001 0.000 0.280 74 L C -0.916 175.926 176.870 -0.046 0.000 1.004 74 L CA -0.536 54.257 54.840 -0.078 0.000 0.820 74 L CB 1.375 43.341 42.059 -0.156 0.000 1.247 74 L HN 0.360 nan 8.230 nan 0.000 0.416 75 I N 2.347 122.790 120.570 -0.211 0.000 2.359 75 I HA 0.496 4.666 4.170 -0.001 0.000 0.294 75 I C 0.730 176.770 176.117 -0.128 0.000 0.987 75 I CA -0.229 60.913 61.300 -0.262 0.000 1.225 75 I CB 1.296 38.819 38.000 -0.796 0.000 1.366 75 I HN 0.601 nan 8.210 nan 0.000 0.466 76 G N 3.884 112.707 108.800 0.037 0.000 2.491 76 G HA2 0.417 4.377 3.960 -0.001 0.000 0.327 76 G HA3 0.417 4.377 3.960 -0.001 0.000 0.327 76 G C 0.265 175.219 174.900 0.090 0.000 1.189 76 G CA -0.323 44.816 45.100 0.065 0.000 0.956 76 G HN 0.688 nan 8.290 nan 0.000 0.491 77 E N -0.354 119.918 120.200 0.119 0.000 2.502 77 E HA -0.050 4.300 4.350 -0.001 0.000 0.194 77 E C 0.891 177.545 176.600 0.090 0.000 1.062 77 E CA 0.301 56.773 56.400 0.119 0.000 0.867 77 E CB 0.359 30.136 29.700 0.128 0.000 0.888 77 E HN 0.624 nan 8.360 nan 0.000 0.510 78 D N -0.205 120.253 120.400 0.097 0.000 2.336 78 D HA -0.018 4.622 4.640 -0.001 0.000 0.229 78 D C 1.174 177.520 176.300 0.075 0.000 1.061 78 D CA 0.572 54.627 54.000 0.092 0.000 0.875 78 D CB -0.135 40.739 40.800 0.124 0.000 0.904 78 D HN 0.119 nan 8.370 nan 0.000 0.525 79 G N 0.300 109.140 108.800 0.066 0.000 2.221 79 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.265 79 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.265 79 G C -0.108 174.794 174.900 0.003 0.000 1.041 79 G CA 0.542 45.660 45.100 0.031 0.000 0.807 79 G HN 0.434 nan 8.290 nan 0.000 0.502 80 L N -1.032 120.202 121.223 0.019 0.000 2.323 80 L HA 0.739 5.079 4.340 -0.001 0.000 0.265 80 L C 0.191 176.986 176.870 -0.124 0.000 1.012 80 L CA -1.456 53.331 54.840 -0.089 0.000 0.820 80 L CB 2.275 44.224 42.059 -0.182 0.000 1.334 80 L HN -0.093 nan 8.230 nan 0.000 0.427 81 V N 1.103 120.880 119.914 -0.228 0.000 2.384 81 V HA 0.327 4.447 4.120 -0.001 0.000 0.287 81 V C -1.021 174.935 176.094 -0.231 0.000 1.020 81 V CA -0.575 61.636 62.300 -0.149 0.000 0.850 81 V CB 1.117 32.860 31.823 -0.133 0.000 0.987 81 V HN 0.370 nan 8.190 nan 0.000 0.436 82 Y N 2.433 122.715 120.300 -0.030 0.000 2.341 82 Y HA 0.363 4.912 4.550 -0.001 0.000 0.340 82 Y C 0.673 176.614 175.900 0.068 0.000 0.997 82 Y CA -0.652 57.414 58.100 -0.057 0.000 1.149 82 Y CB 0.994 39.226 38.460 -0.381 0.000 1.171 82 Y HN 0.701 nan 8.280 nan 0.000 0.494 83 E N 2.274 122.662 120.200 0.312 0.000 2.360 83 E HA 0.396 4.745 4.350 -0.001 0.000 0.269 83 E C 0.048 176.797 176.600 0.248 0.000 1.022 83 E CA 0.167 56.680 56.400 0.190 0.000 0.887 83 E CB 0.656 30.478 29.700 0.203 0.000 0.990 83 E HN 0.915 nan 8.360 nan 0.000 0.426 84 G N 3.984 112.717 108.800 -0.112 0.000 2.851 84 G HA2 0.041 4.000 3.960 -0.001 0.000 0.208 84 G HA3 0.041 4.000 3.960 -0.001 0.000 0.208 84 G C 0.709 175.553 174.900 -0.094 0.000 1.894 84 G CA -0.364 44.767 45.100 0.052 0.000 0.732 84 G HN 0.531 nan 8.290 nan 0.000 0.802 85 R N 0.577 120.972 120.500 -0.174 0.000 2.276 85 R HA 0.245 4.585 4.340 -0.001 0.000 0.203 85 R C 1.379 177.519 176.300 -0.265 0.000 1.017 85 R CA 0.658 56.668 56.100 -0.150 0.000 1.010 85 R CB -0.275 29.981 30.300 -0.074 0.000 0.900 85 R HN 0.766 nan 8.270 nan 0.000 0.469 86 G N 0.305 108.729 108.800 -0.627 0.000 2.693 86 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.226 86 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.226 86 G C -0.007 174.670 174.900 -0.371 0.000 1.354 86 G CA -0.058 44.636 45.100 -0.677 0.000 0.873 86 G HN 0.432 nan 8.290 nan 0.000 0.562 87 W N 0.227 121.614 121.300 0.145 0.000 2.678 87 W HA 0.163 4.822 4.660 -0.001 0.000 0.256 87 W C 2.383 178.966 176.519 0.107 0.000 1.280 87 W CA 0.610 58.068 57.345 0.188 0.000 1.345 87 W CB 0.059 29.629 29.460 0.183 0.000 1.118 87 W HN 0.461 nan 8.180 nan 0.000 0.629 88 N N -0.549 118.296 118.700 0.240 0.000 2.564 88 N HA 0.033 4.772 4.740 -0.001 0.000 0.202 88 N C 0.445 176.014 175.510 0.099 0.000 1.052 88 N CA 0.242 53.391 53.050 0.165 0.000 0.872 88 N CB 0.160 38.733 38.487 0.143 0.000 1.303 88 N HN -0.165 nan 8.380 nan 0.000 0.440 89 I N 3.199 123.804 120.570 0.057 0.000 2.618 89 I HA -0.017 4.152 4.170 -0.001 0.000 0.284 89 I C 1.065 177.203 176.117 0.036 0.000 1.146 89 I CA -0.050 61.269 61.300 0.031 0.000 1.425 89 I CB 0.134 38.138 38.000 0.006 0.000 1.383 89 I HN 0.058 nan 8.210 nan 0.000 0.562 90 K N 4.822 125.245 120.400 0.039 0.000 2.258 90 K HA 0.370 4.689 4.320 -0.001 0.000 0.264 90 K C 0.175 176.797 176.600 0.037 0.000 1.007 90 K CA -0.280 56.039 56.287 0.053 0.000 0.941 90 K CB 0.845 33.367 32.500 0.036 0.000 0.966 90 K HN 0.797 nan 8.250 nan 0.000 0.480 91 G N 0.222 109.079 108.800 0.095 0.000 2.521 91 G HA2 0.597 4.557 3.960 -0.001 0.000 0.323 91 G HA3 0.597 4.557 3.960 -0.001 0.000 0.323 91 G C -1.334 173.541 174.900 -0.042 0.000 1.211 91 G CA -0.780 44.388 45.100 0.114 0.000 0.979 91 G HN 0.651 nan 8.290 nan 0.000 0.490 92 A N -0.060 122.681 122.820 -0.132 0.000 2.802 92 A HA 0.624 4.943 4.320 -0.001 0.000 0.344 92 A C 0.035 177.459 177.584 -0.268 0.000 1.215 92 A CA -0.368 51.412 52.037 -0.429 0.000 0.821 92 A CB -0.159 18.276 19.000 -0.942 0.000 1.099 92 A HN 1.061 nan 8.150 nan 0.000 0.479 93 H N -1.905 117.101 119.070 -0.106 0.000 3.899 93 H HA 0.547 5.103 4.556 -0.001 0.000 0.260 93 H C 0.542 175.900 175.328 0.050 0.000 1.122 93 H CA 0.683 56.745 56.048 0.023 0.000 1.165 93 H CB 0.603 30.454 29.762 0.148 0.000 1.503 93 H HN 0.522 nan 8.280 nan 0.000 0.671 94 A N 0.893 123.523 122.820 -0.318 0.000 2.592 94 A HA 0.695 5.015 4.320 -0.001 0.000 0.290 94 A C 1.019 178.635 177.584 0.054 0.000 0.998 94 A CA 0.152 52.165 52.037 -0.041 0.000 0.983 94 A CB -0.336 18.628 19.000 -0.061 0.000 1.240 94 A HN 1.056 nan 8.150 nan 0.000 0.535 95 G N 0.604 109.394 108.800 -0.018 0.000 2.795 95 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.664 95 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.664 95 G C -1.238 173.652 174.900 -0.017 0.000 1.381 95 G CA -0.197 44.911 45.100 0.015 0.000 0.853 95 G HN 0.211 nan 8.290 nan 0.000 0.545 96 P HA -0.103 nan 4.420 nan 0.000 0.220 96 P C 1.664 178.922 177.300 -0.071 0.000 1.148 96 P CA 2.328 65.397 63.100 -0.052 0.000 0.803 96 P CB -0.113 31.560 31.700 -0.045 0.000 0.782 97 T N -1.402 113.109 114.554 -0.073 0.000 2.737 97 T HA -0.112 4.238 4.350 -0.001 0.000 0.265 97 T C 1.467 175.929 174.700 -0.396 0.000 1.038 97 T CA 1.461 63.407 62.100 -0.257 0.000 1.144 97 T CB -0.804 67.856 68.868 -0.346 0.000 0.866 97 T HN 0.224 nan 8.240 nan 0.000 0.434 98 W N 1.480 122.724 121.300 -0.094 0.000 2.576 98 W HA 0.231 4.891 4.660 -0.000 0.000 0.275 98 W C 2.206 178.668 176.519 -0.094 0.000 1.241 98 W CA -0.503 56.783 57.345 -0.098 0.000 1.328 98 W CB -0.484 28.921 29.460 -0.092 0.000 1.092 98 W HN 0.103 nan 8.180 nan 0.000 0.586 99 N N 0.900 119.607 118.700 0.012 0.000 2.091 99 N HA -0.170 4.570 4.740 -0.001 0.000 0.193 99 N C -0.797 174.733 175.510 0.033 0.000 1.021 99 N CA 1.755 54.745 53.050 -0.100 0.000 0.862 99 N CB -1.924 36.453 38.487 -0.184 0.000 1.018 99 N HN 0.170 nan 8.380 nan 0.000 0.429 100 P HA 0.063 nan 4.420 nan 0.000 0.245 100 P C 1.137 178.496 177.300 0.097 0.000 1.206 100 P CA 0.749 63.877 63.100 0.046 0.000 0.781 100 P CB 0.070 31.771 31.700 0.001 0.000 0.994 101 I N -3.805 116.851 120.570 0.143 0.000 4.312 101 I HA 0.235 4.404 4.170 -0.001 0.000 0.324 101 I C 0.584 176.918 176.117 0.362 0.000 1.298 101 I CA -0.232 61.200 61.300 0.220 0.000 1.231 101 I CB 0.146 38.257 38.000 0.186 0.000 1.152 101 I HN -0.166 nan 8.210 nan 0.000 0.421 102 S N 0.806 116.752 115.700 0.410 0.000 2.621 102 S HA 0.699 5.168 4.470 -0.001 0.000 0.302 102 S C -0.766 174.080 174.600 0.410 0.000 1.093 102 S CA -0.631 57.857 58.200 0.479 0.000 1.017 102 S CB 2.574 66.121 63.200 0.579 0.000 1.077 102 S HN 0.132 nan 8.310 nan 0.000 0.517 103 I N 1.115 121.883 120.570 0.330 0.000 2.488 103 I HA 0.656 4.825 4.170 -0.001 0.000 0.299 103 I C 0.529 176.660 176.117 0.023 0.000 0.984 103 I CA -0.001 61.433 61.300 0.223 0.000 1.250 103 I CB 1.445 39.612 38.000 0.278 0.000 1.389 103 I HN 0.970 nan 8.210 nan 0.000 0.488 104 G N 7.488 116.093 108.800 -0.325 0.000 2.478 104 G HA2 0.645 4.605 3.960 -0.001 0.000 0.317 104 G HA3 0.645 4.605 3.960 -0.001 0.000 0.317 104 G C -1.042 173.739 174.900 -0.199 0.000 1.259 104 G CA -0.486 44.201 45.100 -0.688 0.000 0.933 104 G HN 0.714 nan 8.290 nan 0.000 0.478 105 I N -0.259 120.272 120.570 -0.064 0.000 2.509 105 I HA 0.817 4.987 4.170 -0.001 0.000 0.293 105 I C -0.668 175.423 176.117 -0.043 0.000 1.020 105 I CA -0.796 60.503 61.300 -0.002 0.000 1.088 105 I CB 2.513 40.539 38.000 0.043 0.000 1.267 105 I HN 0.353 nan 8.210 nan 0.000 0.430 106 S N 5.041 120.619 115.700 -0.202 0.000 2.513 106 S HA 0.688 5.157 4.470 -0.001 0.000 0.299 106 S C -1.029 173.509 174.600 -0.104 0.000 1.087 106 S CA -0.428 57.617 58.200 -0.258 0.000 1.012 106 S CB 0.940 63.501 63.200 -1.065 0.000 1.044 106 S HN 0.457 nan 8.310 nan 0.000 0.485 107 F N 3.194 123.118 119.950 -0.043 0.000 2.411 107 F HA 0.449 4.976 4.527 -0.000 0.000 0.350 107 F C 0.663 176.569 175.800 0.176 0.000 1.114 107 F CA -0.584 57.455 58.000 0.066 0.000 1.135 107 F CB 1.024 40.037 39.000 0.023 0.000 1.120 107 F HN 0.437 nan 8.300 nan 0.000 0.495 108 M N 3.526 123.262 119.600 0.227 0.000 2.429 108 M HA 0.435 4.915 4.480 -0.001 0.000 0.334 108 M C 0.362 176.795 176.300 0.223 0.000 1.560 108 M CA 0.642 56.021 55.300 0.131 0.000 1.291 108 M CB -0.473 32.113 32.600 -0.023 0.000 1.754 108 M HN 0.800 nan 8.290 nan 0.000 0.456 109 G N 2.527 111.387 108.800 0.100 0.000 2.361 109 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.331 109 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.331 109 G C -1.995 172.719 174.900 -0.310 0.000 1.324 109 G CA -1.103 43.937 45.100 -0.099 0.000 0.984 109 G HN 0.638 nan 8.290 nan 0.000 0.586 110 N N -0.668 117.776 118.700 -0.427 0.000 2.446 110 N HA 0.556 5.296 4.740 -0.001 0.000 0.265 110 N C -0.728 174.598 175.510 -0.306 0.000 0.975 110 N CA -0.847 52.068 53.050 -0.226 0.000 0.928 110 N CB 0.803 39.172 38.487 -0.197 0.000 1.160 110 N HN 0.484 nan 8.380 nan 0.000 0.495 111 Y N 3.486 124.011 120.300 0.374 0.000 2.882 111 Y HA 0.244 4.793 4.550 -0.002 0.000 0.361 111 Y C 1.473 177.372 175.900 -0.002 0.000 1.058 111 Y CA -0.471 57.675 58.100 0.076 0.000 1.575 111 Y CB 0.198 38.629 38.460 -0.048 0.000 1.383 111 Y HN 0.457 nan 8.280 nan 0.000 0.515 112 M N 0.318 119.975 119.600 0.095 0.000 2.160 112 M HA -0.012 4.467 4.480 -0.001 0.000 0.264 112 M C 0.313 176.634 176.300 0.034 0.000 1.073 112 M CA 1.424 56.756 55.300 0.053 0.000 1.142 112 M CB -0.174 32.461 32.600 0.058 0.000 1.358 112 M HN 0.372 nan 8.290 nan 0.000 0.422 113 N N 0.494 119.211 118.700 0.029 0.000 2.642 113 N HA 0.280 5.020 4.740 -0.001 0.000 0.308 113 N C -0.799 174.727 175.510 0.026 0.000 1.914 113 N CA -0.017 53.046 53.050 0.022 0.000 0.893 113 N CB 1.605 40.099 38.487 0.011 0.000 1.322 113 N HN 0.199 nan 8.380 nan 0.000 0.490 114 R N 0.094 120.629 120.500 0.057 0.000 2.604 114 R HA 0.385 4.725 4.340 -0.001 0.000 0.261 114 R C -1.230 175.185 176.300 0.193 0.000 1.080 114 R CA -0.597 55.549 56.100 0.078 0.000 0.917 114 R CB 2.296 32.602 30.300 0.010 0.000 1.252 114 R HN -0.093 nan 8.270 nan 0.000 0.456 115 V N 1.763 121.756 119.914 0.131 0.000 2.630 115 V HA 0.562 4.681 4.120 -0.001 0.000 0.305 115 V C -2.293 173.858 176.094 0.095 0.000 1.046 115 V CA -2.197 60.152 62.300 0.083 0.000 0.934 115 V CB 1.577 33.404 31.823 0.006 0.000 1.003 115 V HN 0.635 nan 8.190 nan 0.000 0.451 116 P HA 0.447 nan 4.420 nan 0.000 0.284 116 P C -2.714 174.588 177.300 0.003 0.000 1.253 116 P CA -1.636 61.416 63.100 -0.080 0.000 0.800 116 P CB 0.228 31.726 31.700 -0.337 0.000 0.961 117 P HA 0.101 nan 4.420 nan 0.000 0.269 117 P C -1.870 175.463 177.300 0.054 0.000 1.215 117 P CA -1.039 62.088 63.100 0.044 0.000 0.780 117 P CB -0.377 31.352 31.700 0.048 0.000 0.898 118 P HA -0.164 nan 4.420 nan 0.000 0.221 118 P C 1.233 178.563 177.300 0.051 0.000 1.145 118 P CA 1.310 64.439 63.100 0.049 0.000 0.795 118 P CB -0.081 31.637 31.700 0.030 0.000 0.775 119 R N -0.452 120.074 120.500 0.044 0.000 2.092 119 R HA 0.023 4.362 4.340 -0.001 0.000 0.231 119 R C 2.107 178.435 176.300 0.047 0.000 1.119 119 R CA 1.443 57.563 56.100 0.033 0.000 0.970 119 R CB -1.493 28.824 30.300 0.027 0.000 0.864 119 R HN 0.013 nan 8.270 nan 0.000 0.440 120 A N 2.430 125.300 122.820 0.083 0.000 1.858 120 A HA -0.067 4.252 4.320 -0.001 0.000 0.216 120 A C 2.382 180.079 177.584 0.188 0.000 1.190 120 A CA 1.373 53.477 52.037 0.112 0.000 0.617 120 A CB -0.668 18.455 19.000 0.205 0.000 0.827 120 A HN 0.288 nan 8.150 nan 0.000 0.443 121 L N -1.428 119.950 121.223 0.259 0.000 2.127 121 L HA -0.200 4.140 4.340 -0.001 0.000 0.211 121 L C 2.802 179.749 176.870 0.128 0.000 1.089 121 L CA 1.727 56.762 54.840 0.326 0.000 0.757 121 L CB -0.495 41.735 42.059 0.285 0.000 0.899 121 L HN 0.378 nan 8.230 nan 0.000 0.434 122 R N 0.139 120.667 120.500 0.047 0.000 2.062 122 R HA -0.091 4.248 4.340 -0.001 0.000 0.231 122 R C 2.492 178.759 176.300 -0.056 0.000 1.136 122 R CA 1.372 57.453 56.100 -0.031 0.000 0.948 122 R CB -0.395 29.891 30.300 -0.023 0.000 0.845 122 R HN 0.321 nan 8.270 nan 0.000 0.430 123 A N 0.535 123.331 122.820 -0.039 0.000 1.948 123 A HA -0.214 4.106 4.320 -0.001 0.000 0.220 123 A C 2.245 179.766 177.584 -0.104 0.000 1.177 123 A CA 1.987 53.979 52.037 -0.075 0.000 0.636 123 A CB -0.818 18.136 19.000 -0.078 0.000 0.815 123 A HN 0.522 nan 8.150 nan 0.000 0.449 124 A N -1.121 121.658 122.820 -0.070 0.000 1.840 124 A HA -0.166 4.154 4.320 -0.001 0.000 0.214 124 A C 2.119 179.631 177.584 -0.119 0.000 1.198 124 A CA 1.613 53.623 52.037 -0.045 0.000 0.608 124 A CB -0.700 18.445 19.000 0.242 0.000 0.839 124 A HN 0.570 nan 8.150 nan 0.000 0.443 125 Q N -0.509 119.144 119.800 -0.246 0.000 2.112 125 Q HA -0.262 4.078 4.340 -0.001 0.000 0.206 125 Q C 1.919 177.783 176.000 -0.228 0.000 0.987 125 Q CA 2.006 57.574 55.803 -0.393 0.000 0.858 125 Q CB -0.312 28.113 28.738 -0.522 0.000 0.905 125 Q HN 0.915 nan 8.270 nan 0.000 0.420 126 N N -0.294 118.306 118.700 -0.166 0.000 2.396 126 N HA -0.151 4.588 4.740 -0.001 0.000 0.180 126 N C 1.656 177.097 175.510 -0.116 0.000 1.028 126 N CA 0.349 53.323 53.050 -0.127 0.000 0.893 126 N CB -0.045 38.382 38.487 -0.100 0.000 0.967 126 N HN 0.162 nan 8.380 nan 0.000 0.440 127 L N 0.394 121.541 121.223 -0.127 0.000 2.141 127 L HA 0.089 4.429 4.340 -0.001 0.000 0.209 127 L C 1.712 178.547 176.870 -0.058 0.000 1.094 127 L CA 1.318 56.084 54.840 -0.123 0.000 0.763 127 L CB -0.264 41.656 42.059 -0.233 0.000 0.908 127 L HN 0.286 nan 8.230 nan 0.000 0.437 128 L N -0.779 120.377 121.223 -0.112 0.000 2.156 128 L HA -0.027 4.313 4.340 -0.001 0.000 0.208 128 L C 2.675 179.409 176.870 -0.226 0.000 1.095 128 L CA 0.819 55.540 54.840 -0.199 0.000 0.770 128 L CB -1.044 40.833 42.059 -0.303 0.000 0.914 128 L HN 0.308 nan 8.230 nan 0.000 0.439 129 A N 0.015 122.747 122.820 -0.147 0.000 1.877 129 A HA -0.278 4.042 4.320 -0.001 0.000 0.216 129 A C 2.499 179.991 177.584 -0.155 0.000 1.186 129 A CA 1.773 53.740 52.037 -0.117 0.000 0.620 129 A CB -1.270 17.673 19.000 -0.094 0.000 0.822 129 A HN 0.639 nan 8.150 nan 0.000 0.443 130 c N -0.204 118.306 118.600 -0.149 0.000 2.437 130 c HA 0.159 4.729 4.570 -0.001 0.000 0.283 130 c C 2.661 176.517 174.090 -0.390 0.000 1.424 130 c CA 0.670 56.892 56.329 -0.178 0.000 1.782 130 c CB -1.730 40.733 42.510 -0.077 0.000 1.833 130 c HN 0.545 nan 8.230 nan 0.000 0.532 131 G N 0.938 109.429 108.800 -0.515 0.000 2.434 131 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.214 131 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.214 131 G C 1.715 176.219 174.900 -0.660 0.000 1.202 131 G CA 1.320 45.771 45.100 -1.081 0.000 0.788 131 G HN 0.448 nan 8.290 nan 0.000 0.539 132 V N 1.883 121.574 119.914 -0.371 0.000 2.233 132 V HA -0.198 3.922 4.120 -0.001 0.000 0.247 132 V C 3.404 179.382 176.094 -0.192 0.000 1.050 132 V CA 2.267 64.449 62.300 -0.196 0.000 1.010 132 V CB -1.117 30.676 31.823 -0.051 0.000 0.637 132 V HN 0.491 nan 8.190 nan 0.000 0.444 133 A N -0.527 122.184 122.820 -0.182 0.000 1.971 133 A HA -0.257 4.062 4.320 -0.001 0.000 0.222 133 A C 2.175 179.656 177.584 -0.172 0.000 1.182 133 A CA 2.273 54.221 52.037 -0.147 0.000 0.649 133 A CB -0.636 18.285 19.000 -0.131 0.000 0.818 133 A HN 0.547 nan 8.150 nan 0.000 0.458 134 L N -2.233 118.825 121.223 -0.273 0.000 2.313 134 L HA 0.109 4.448 4.340 -0.001 0.000 0.214 134 L C 1.857 178.604 176.870 -0.205 0.000 1.119 134 L CA 0.766 55.448 54.840 -0.264 0.000 0.809 134 L CB -0.428 41.374 42.059 -0.428 0.000 0.933 134 L HN 0.672 nan 8.230 nan 0.000 0.449 135 G N -0.806 107.870 108.800 -0.206 0.000 2.141 135 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.231 135 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.231 135 G C 0.899 175.722 174.900 -0.129 0.000 0.984 135 G CA 0.407 45.432 45.100 -0.126 0.000 0.660 135 G HN 0.409 nan 8.290 nan 0.000 0.525 136 A N -0.912 121.759 122.820 -0.250 0.000 1.975 136 A HA 0.677 4.997 4.320 -0.001 0.000 0.215 136 A C 1.079 178.608 177.584 -0.092 0.000 1.170 136 A CA 1.123 53.042 52.037 -0.196 0.000 0.656 136 A CB 0.199 18.870 19.000 -0.548 0.000 0.821 136 A HN 0.756 nan 8.150 nan 0.000 0.449 137 L N -0.115 121.002 121.223 -0.177 0.000 2.362 137 L HA 0.401 4.741 4.340 -0.001 0.000 0.271 137 L C -0.119 176.747 176.870 -0.008 0.000 1.002 137 L CA -0.875 53.918 54.840 -0.078 0.000 0.818 137 L CB 2.049 43.979 42.059 -0.214 0.000 1.298 137 L HN 0.197 nan 8.230 nan 0.000 0.420 138 R N 0.453 120.997 120.500 0.074 0.000 2.543 138 R HA 0.055 4.394 4.340 -0.001 0.000 0.277 138 R C 1.254 177.673 176.300 0.197 0.000 1.074 138 R CA 0.203 56.359 56.100 0.094 0.000 1.076 138 R CB 1.033 31.380 30.300 0.079 0.000 0.993 138 R HN 0.817 nan 8.270 nan 0.000 0.459 139 S N 1.917 117.706 115.700 0.148 0.000 2.399 139 S HA -0.158 4.311 4.470 -0.001 0.000 0.231 139 S C 0.883 175.606 174.600 0.205 0.000 1.022 139 S CA 0.938 59.263 58.200 0.208 0.000 0.983 139 S CB -0.234 63.023 63.200 0.096 0.000 0.803 139 S HN 0.752 nan 8.310 nan 0.000 0.480 140 N N 1.848 120.592 118.700 0.074 0.000 3.124 140 N HA 0.115 4.855 4.740 -0.001 0.000 0.284 140 N C -0.732 174.774 175.510 -0.006 0.000 1.209 140 N CA -0.603 52.404 53.050 -0.071 0.000 1.149 140 N CB -0.489 37.950 38.487 -0.079 0.000 1.434 140 N HN 0.656 nan 8.380 nan 0.000 0.529 141 Y N -0.951 119.388 120.300 0.065 0.000 2.361 141 Y HA 0.549 5.098 4.550 -0.001 0.000 0.332 141 Y C -0.366 175.615 175.900 0.135 0.000 1.101 141 Y CA -1.321 56.842 58.100 0.105 0.000 1.137 141 Y CB 1.061 39.631 38.460 0.183 0.000 1.207 141 Y HN 0.091 nan 8.280 nan 0.000 0.463 142 E N 3.501 123.817 120.200 0.194 0.000 2.133 142 E HA 0.437 4.786 4.350 -0.001 0.000 0.274 142 E C -1.205 175.606 176.600 0.352 0.000 0.930 142 E CA -1.056 55.438 56.400 0.156 0.000 0.770 142 E CB 2.531 32.241 29.700 0.016 0.000 1.104 142 E HN 0.522 nan 8.360 nan 0.000 0.403 143 V N 4.216 124.353 119.914 0.371 0.000 2.432 143 V HA 0.185 4.304 4.120 -0.001 0.000 0.275 143 V C 0.259 176.518 176.094 0.274 0.000 1.043 143 V CA -0.288 62.262 62.300 0.417 0.000 0.925 143 V CB 0.902 33.060 31.823 0.558 0.000 0.985 143 V HN 0.517 nan 8.190 nan 0.000 0.466 144 K N 2.742 123.283 120.400 0.235 0.000 2.267 144 K HA 0.628 4.948 4.320 -0.001 0.000 0.246 144 K C 0.155 176.877 176.600 0.203 0.000 0.954 144 K CA -0.434 55.927 56.287 0.123 0.000 0.824 144 K CB 2.488 34.930 32.500 -0.096 0.000 1.167 144 K HN 0.799 nan 8.250 nan 0.000 0.431 145 G N -0.536 108.448 108.800 0.307 0.000 2.477 145 G HA2 0.126 4.085 3.960 -0.001 0.000 0.304 145 G HA3 0.126 4.085 3.960 -0.001 0.000 0.304 145 G C 0.639 175.622 174.900 0.138 0.000 1.175 145 G CA -0.159 45.105 45.100 0.272 0.000 0.907 145 G HN 0.814 nan 8.290 nan 0.000 0.509 146 H N 0.019 119.091 119.070 0.004 0.000 2.290 146 H HA -0.141 4.414 4.556 -0.001 0.000 0.298 146 H C 2.777 178.044 175.328 -0.102 0.000 1.087 146 H CA 1.614 57.641 56.048 -0.035 0.000 1.291 146 H CB 0.254 30.028 29.762 0.020 0.000 1.369 146 H HN 0.522 nan 8.280 nan 0.000 0.492 147 R N 0.390 120.862 120.500 -0.047 0.000 2.133 147 R HA -0.192 4.147 4.340 -0.001 0.000 0.245 147 R C 1.852 178.097 176.300 -0.092 0.000 1.137 147 R CA 1.865 57.860 56.100 -0.176 0.000 0.947 147 R CB -0.409 29.637 30.300 -0.425 0.000 0.865 147 R HN 0.466 nan 8.270 nan 0.000 0.437 148 D N -0.074 120.302 120.400 -0.040 0.000 2.203 148 D HA -0.144 4.496 4.640 -0.001 0.000 0.199 148 D C 1.794 178.035 176.300 -0.098 0.000 0.997 148 D CA 1.686 55.677 54.000 -0.016 0.000 0.863 148 D CB -0.019 40.803 40.800 0.037 0.000 0.928 148 D HN 0.364 nan 8.370 nan 0.000 0.458 149 V N -3.938 115.867 119.914 -0.182 0.000 3.621 149 V HA 0.270 4.389 4.120 -0.001 0.000 0.263 149 V C 0.555 176.627 176.094 -0.035 0.000 1.272 149 V CA -0.038 62.089 62.300 -0.289 0.000 1.080 149 V CB 0.138 31.381 31.823 -0.966 0.000 0.816 149 V HN -0.061 nan 8.190 nan 0.000 0.451 150 Q N 0.461 120.268 119.800 0.012 0.000 2.553 150 Q HA 0.482 4.821 4.340 -0.001 0.000 0.293 150 Q C -2.955 173.027 176.000 -0.031 0.000 1.038 150 Q CA -1.994 53.830 55.803 0.035 0.000 0.777 150 Q CB 3.350 32.139 28.738 0.086 0.000 1.487 150 Q HN 0.128 nan 8.270 nan 0.000 0.426 151 P HA 0.061 nan 4.420 nan 0.000 0.247 151 P C -1.062 176.184 177.300 -0.091 0.000 1.756 151 P CA 0.231 63.304 63.100 -0.045 0.000 1.117 151 P CB 0.128 31.818 31.700 -0.016 0.000 1.869 152 T N 2.007 116.471 114.554 -0.150 0.000 2.923 152 T HA 0.250 4.600 4.350 -0.001 0.000 0.311 152 T C 0.287 174.877 174.700 -0.184 0.000 1.183 152 T CA -0.541 61.436 62.100 -0.205 0.000 1.020 152 T CB 1.341 69.940 68.868 -0.448 0.000 1.165 152 T HN -0.005 nan 8.240 nan 0.000 0.482 153 L N 3.863 125.014 121.223 -0.120 0.000 2.599 153 L HA 0.390 4.730 4.340 -0.001 0.000 0.230 153 L C 1.040 177.857 176.870 -0.089 0.000 1.141 153 L CA 0.671 55.457 54.840 -0.089 0.000 0.877 153 L CB -0.294 41.751 42.059 -0.024 0.000 1.009 153 L HN 0.715 nan 8.230 nan 0.000 0.447 154 S N -1.886 113.767 115.700 -0.080 0.000 2.672 154 S HA 0.425 4.894 4.470 -0.001 0.000 0.276 154 S C -1.638 172.885 174.600 -0.128 0.000 1.207 154 S CA -1.129 57.009 58.200 -0.103 0.000 1.002 154 S CB 0.986 64.374 63.200 0.314 0.000 0.998 154 S HN -0.026 nan 8.310 nan 0.000 0.542 155 P HA 0.138 nan 4.420 nan 0.000 0.222 155 P C 0.671 177.492 177.300 -0.799 0.000 1.142 155 P CA 1.708 64.590 63.100 -0.363 0.000 0.788 155 P CB -0.597 30.980 31.700 -0.206 0.000 0.767 156 G N -0.991 107.481 108.800 -0.548 0.000 2.640 156 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.686 156 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.686 156 G C -0.175 174.648 174.900 -0.130 0.000 1.229 156 G CA -0.281 44.624 45.100 -0.325 0.000 0.796 156 G HN -0.125 nan 8.290 nan 0.000 0.654 157 D N 0.490 120.855 120.400 -0.057 0.000 2.137 157 D HA -0.134 4.505 4.640 -0.001 0.000 0.189 157 D C 2.486 178.786 176.300 0.000 0.000 0.998 157 D CA 1.737 55.734 54.000 -0.005 0.000 0.839 157 D CB -0.095 40.704 40.800 -0.002 0.000 0.962 157 D HN 0.546 nan 8.370 nan 0.000 0.446 158 R N -0.330 120.162 120.500 -0.012 0.000 2.112 158 R HA -0.152 4.187 4.340 -0.001 0.000 0.242 158 R C 2.178 178.406 176.300 -0.121 0.000 1.137 158 R CA 0.972 57.049 56.100 -0.038 0.000 0.944 158 R CB -0.729 29.581 30.300 0.017 0.000 0.857 158 R HN 0.148 nan 8.270 nan 0.000 0.435 159 L N -0.502 120.628 121.223 -0.155 0.000 2.291 159 L HA -0.104 4.236 4.340 -0.001 0.000 0.214 159 L C 1.672 178.334 176.870 -0.345 0.000 1.120 159 L CA 1.522 56.148 54.840 -0.357 0.000 0.799 159 L CB -0.526 41.215 42.059 -0.531 0.000 0.925 159 L HN 0.234 nan 8.230 nan 0.000 0.446 160 Y N 0.311 120.406 120.300 -0.341 0.000 2.263 160 Y HA -0.158 4.391 4.550 -0.001 0.000 0.292 160 Y C 2.451 178.131 175.900 -0.367 0.000 1.130 160 Y CA 1.791 59.686 58.100 -0.343 0.000 1.179 160 Y CB -0.079 38.239 38.460 -0.237 0.000 0.998 160 Y HN 0.352 nan 8.280 nan 0.000 0.532 161 E N 0.164 120.174 120.200 -0.318 0.000 2.049 161 E HA -0.261 4.088 4.350 -0.001 0.000 0.198 161 E C 2.160 178.505 176.600 -0.425 0.000 1.007 161 E CA 2.317 58.517 56.400 -0.333 0.000 0.809 161 E CB -0.372 29.219 29.700 -0.183 0.000 0.749 161 E HN 0.541 nan 8.360 nan 0.000 0.450 162 I N 1.074 121.404 120.570 -0.400 0.000 2.226 162 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 162 I C 2.470 178.189 176.117 -0.663 0.000 1.100 162 I CA 1.039 62.095 61.300 -0.407 0.000 1.374 162 I CB -0.455 37.348 38.000 -0.329 0.000 1.057 162 I HN 0.287 nan 8.210 nan 0.000 0.413 163 I N -1.413 118.577 120.570 -0.967 0.000 3.083 163 I HA -0.198 3.972 4.170 -0.001 0.000 0.273 163 I C 2.185 177.697 176.117 -1.007 0.000 1.297 163 I CA 1.121 61.619 61.300 -1.337 0.000 1.452 163 I CB -0.484 36.781 38.000 -1.224 0.000 1.078 163 I HN 0.253 nan 8.210 nan 0.000 0.484 164 Q N 1.189 120.400 119.800 -0.981 0.000 2.172 164 Q HA -0.100 4.240 4.340 -0.001 0.000 0.200 164 Q C 2.121 177.946 176.000 -0.291 0.000 0.964 164 Q CA 2.122 57.392 55.803 -0.888 0.000 0.855 164 Q CB 0.005 28.314 28.738 -0.714 0.000 0.918 164 Q HN 0.586 nan 8.270 nan 0.000 0.444 165 T N 0.078 114.500 114.554 -0.221 0.000 2.607 165 T HA -0.186 4.163 4.350 -0.001 0.000 0.267 165 T C -0.151 174.671 174.700 0.204 0.000 1.049 165 T CA 0.771 62.879 62.100 0.013 0.000 1.162 165 T CB -0.369 68.550 68.868 0.085 0.000 0.863 165 T HN 0.310 nan 8.240 nan 0.000 0.424 166 W N 2.850 124.125 121.300 -0.041 0.000 2.560 166 W HA -0.006 4.653 4.660 -0.002 0.000 0.335 166 W C 1.893 178.467 176.519 0.091 0.000 1.147 166 W CA -0.305 57.059 57.345 0.033 0.000 1.277 166 W CB -0.663 28.835 29.460 0.063 0.000 1.152 166 W HN 0.343 nan 8.180 nan 0.000 0.561 167 S N 1.229 117.097 115.700 0.279 0.000 2.382 167 S HA -0.226 4.244 4.470 -0.001 0.000 0.228 167 S C 1.297 176.049 174.600 0.254 0.000 1.027 167 S CA 1.570 59.899 58.200 0.215 0.000 0.991 167 S CB -0.580 62.718 63.200 0.163 0.000 0.823 167 S HN 0.693 nan 8.310 nan 0.000 0.469 168 H N -0.675 118.438 119.070 0.071 0.000 2.547 168 H HA 0.173 4.729 4.556 -0.001 0.000 0.266 168 H C 0.105 175.514 175.328 0.136 0.000 0.988 168 H CA -0.089 55.953 56.048 -0.010 0.000 1.147 168 H CB -0.023 29.587 29.762 -0.254 0.000 1.365 168 H HN 0.449 nan 8.280 nan 0.000 0.589 169 Y N 2.310 122.743 120.300 0.222 0.000 2.578 169 Y HA 0.024 4.574 4.550 -0.000 0.000 0.339 169 Y C 0.173 176.125 175.900 0.088 0.000 1.231 169 Y CA -0.032 58.153 58.100 0.142 0.000 1.461 169 Y CB 0.305 38.798 38.460 0.055 0.000 1.323 169 Y HN -0.029 nan 8.280 nan 0.000 0.590 170 R N 3.003 123.001 120.500 -0.837 0.000 2.807 170 R HA 0.691 5.030 4.340 -0.001 0.000 0.276 170 R C -0.565 175.350 176.300 -0.641 0.000 0.979 170 R CA -0.572 55.198 56.100 -0.550 0.000 0.928 170 R CB 1.625 31.813 30.300 -0.188 0.000 1.191 170 R HN 0.859 nan 8.270 nan 0.000 0.471 171 A N 0.000 122.669 122.820 -0.251 0.000 2.254 171 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 171 A CA 0.000 51.972 52.037 -0.108 0.000 0.836 171 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486