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 2o6b_1_A DATA FIRST_RESID 5 DATA SEQUENCE PRPLREQYLH FQPISTRWHD NDIYGHVNNV TYYAFFDTAV NTYLIERGGL DATA SEQUENCE DIQGGEVIGL VVSSSCDYFA PVAFPQRIEM GLRVARLGNS SVQYELALFL DATA SEQUENCE EGQREACAAG RFVHVFVERR SSRPVAIPQE LRDALAALQS 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.192 177.300 -0.181 0.000 1.155 5 P CA 0.000 63.027 63.100 -0.122 0.000 0.800 5 P CB 0.000 31.660 31.700 -0.066 0.000 0.726 6 R N 2.640 122.965 120.500 -0.292 0.000 2.513 6 R HA 0.402 4.743 4.340 0.001 0.000 0.333 6 R C -2.091 174.150 176.300 -0.098 0.000 0.925 6 R CA -0.183 55.670 56.100 -0.412 0.000 1.072 6 R CB -1.743 28.300 30.300 -0.429 0.000 0.914 6 R HN 0.404 nan 8.270 nan 0.000 0.408 7 P HA 0.127 nan 4.420 nan 0.000 0.270 7 P C -0.589 176.937 177.300 0.377 0.000 1.216 7 P CA -0.069 63.169 63.100 0.230 0.000 0.788 7 P CB 0.395 32.319 31.700 0.373 0.000 0.883 8 L N 0.289 121.776 121.223 0.439 0.000 2.409 8 L HA 0.440 4.781 4.340 0.001 0.000 0.262 8 L C 1.676 178.706 176.870 0.266 0.000 0.992 8 L CA -0.673 54.367 54.840 0.333 0.000 0.817 8 L CB 1.762 43.906 42.059 0.141 0.000 1.350 8 L HN 0.211 nan 8.230 nan 0.000 0.411 9 R N 1.192 121.598 120.500 -0.157 0.000 2.096 9 R HA -0.185 4.156 4.340 0.001 0.000 0.240 9 R C 1.689 178.054 176.300 0.108 0.000 1.139 9 R CA 2.138 57.993 56.100 -0.407 0.000 0.952 9 R CB 0.040 30.024 30.300 -0.527 0.000 0.854 9 R HN 0.790 nan 8.270 nan 0.000 0.436 10 E N 0.723 120.953 120.200 0.050 0.000 2.472 10 E HA -0.199 4.151 4.350 0.001 0.000 0.200 10 E C 0.861 177.499 176.600 0.064 0.000 1.046 10 E CA 1.088 57.530 56.400 0.071 0.000 0.871 10 E CB -0.070 29.636 29.700 0.010 0.000 0.806 10 E HN 0.562 nan 8.360 nan 0.000 0.533 11 Q N -0.383 119.443 119.800 0.042 0.000 2.444 11 Q HA 0.058 4.399 4.340 0.001 0.000 0.206 11 Q C -0.454 175.322 176.000 -0.372 0.000 0.948 11 Q CA 0.344 56.041 55.803 -0.177 0.000 0.946 11 Q CB 0.078 28.649 28.738 -0.278 0.000 1.027 11 Q HN 0.315 nan 8.270 nan 0.000 0.513 12 Y N -1.987 118.345 120.300 0.053 0.000 2.425 12 Y HA 0.316 4.867 4.550 0.001 0.000 0.344 12 Y C 0.879 176.751 175.900 -0.046 0.000 0.969 12 Y CA -0.559 57.507 58.100 -0.058 0.000 1.052 12 Y CB 1.352 39.696 38.460 -0.194 0.000 1.215 12 Y HN -0.173 nan 8.280 nan 0.000 0.451 13 L N 0.635 121.896 121.223 0.064 0.000 2.202 13 L HA 0.152 4.493 4.340 0.001 0.000 0.205 13 L C 0.099 177.045 176.870 0.127 0.000 1.083 13 L CA 1.676 56.570 54.840 0.091 0.000 0.790 13 L CB -0.682 41.403 42.059 0.044 0.000 0.942 13 L HN 0.816 nan 8.230 nan 0.000 0.452 14 H N -1.948 117.021 119.070 -0.168 0.000 2.572 14 H HA 0.673 5.229 4.556 0.001 0.000 0.359 14 H C -1.882 173.250 175.328 -0.326 0.000 1.134 14 H CA -1.642 54.330 56.048 -0.126 0.000 1.187 14 H CB 1.507 31.131 29.762 -0.230 0.000 1.597 14 H HN 0.202 nan 8.280 nan 0.000 0.524 15 F N 3.187 122.729 119.950 -0.680 0.000 2.496 15 F HA 0.290 4.818 4.527 0.002 0.000 0.341 15 F C -0.400 175.156 175.800 -0.406 0.000 1.134 15 F CA -0.767 57.001 58.000 -0.387 0.000 0.968 15 F CB 1.721 40.606 39.000 -0.192 0.000 1.205 15 F HN 0.356 nan 8.300 nan 0.000 0.436 16 Q N 5.045 124.788 119.800 -0.094 0.000 2.303 16 Q HA 0.365 4.705 4.340 0.001 0.000 0.257 16 Q C -2.546 173.477 176.000 0.038 0.000 0.941 16 Q CA -2.004 53.807 55.803 0.013 0.000 0.931 16 Q CB 2.012 30.797 28.738 0.077 0.000 1.215 16 Q HN 0.217 nan 8.270 nan 0.000 0.437 17 P HA 0.406 nan 4.420 nan 0.000 0.285 17 P C -0.558 176.742 177.300 -0.001 0.000 1.259 17 P CA -0.246 62.863 63.100 0.015 0.000 0.794 17 P CB 0.919 32.633 31.700 0.023 0.000 0.940 18 I N 1.257 121.789 120.570 -0.062 0.000 2.499 18 I HA 0.215 4.385 4.170 0.001 0.000 0.288 18 I C 0.288 176.385 176.117 -0.032 0.000 1.048 18 I CA -0.837 60.431 61.300 -0.054 0.000 1.062 18 I CB 2.042 39.952 38.000 -0.151 0.000 1.238 18 I HN 0.258 nan 8.210 nan 0.000 0.426 19 S N 3.263 118.997 115.700 0.057 0.000 2.533 19 S HA 0.249 4.720 4.470 0.001 0.000 0.282 19 S C 0.376 175.081 174.600 0.175 0.000 1.304 19 S CA -0.621 57.641 58.200 0.102 0.000 1.063 19 S CB 0.654 63.925 63.200 0.119 0.000 0.881 19 S HN 0.734 nan 8.310 nan 0.000 0.493 20 T N 1.641 116.323 114.554 0.213 0.000 2.788 20 T HA 0.494 4.844 4.350 0.001 0.000 0.287 20 T C -0.033 174.911 174.700 0.407 0.000 1.007 20 T CA -0.745 61.558 62.100 0.338 0.000 1.005 20 T CB 0.319 69.401 68.868 0.356 0.000 1.012 20 T HN 0.814 nan 8.240 nan 0.000 0.530 21 R N -0.269 120.385 120.500 0.256 0.000 2.795 21 R HA 0.261 4.602 4.340 0.001 0.000 0.275 21 R C 0.822 176.849 176.300 -0.456 0.000 0.981 21 R CA -1.035 55.056 56.100 -0.014 0.000 0.917 21 R CB 1.416 31.725 30.300 0.014 0.000 1.202 21 R HN 0.920 nan 8.270 nan 0.000 0.469 22 W N 3.378 124.151 121.300 -0.877 0.000 2.332 22 W HA -0.205 4.455 4.660 -0.000 0.000 0.321 22 W C 0.780 177.035 176.519 -0.439 0.000 1.219 22 W CA 1.736 58.404 57.345 -1.129 0.000 1.277 22 W CB -0.110 28.951 29.460 -0.665 0.000 1.161 22 W HN 0.677 nan 8.180 nan 0.000 0.476 23 H N 1.022 119.907 119.070 -0.309 0.000 2.682 23 H HA -0.032 4.524 4.556 0.001 0.000 0.293 23 H C 0.908 176.062 175.328 -0.289 0.000 1.080 23 H CA 0.113 55.961 56.048 -0.332 0.000 1.189 23 H CB -0.129 29.588 29.762 -0.074 0.000 1.311 23 H HN 0.088 nan 8.280 nan 0.000 0.599 24 D N 0.004 120.232 120.400 -0.287 0.000 2.137 24 D HA -0.090 4.550 4.640 0.001 0.000 0.202 24 D C 0.330 176.464 176.300 -0.276 0.000 0.970 24 D CA 0.521 54.361 54.000 -0.267 0.000 0.837 24 D CB -0.002 40.724 40.800 -0.123 0.000 0.981 24 D HN 0.352 nan 8.370 nan 0.000 0.475 25 N N 2.847 121.392 118.700 -0.257 0.000 2.447 25 N HA -0.013 4.728 4.740 0.001 0.000 0.263 25 N C 0.173 175.527 175.510 -0.260 0.000 1.226 25 N CA 0.267 53.184 53.050 -0.221 0.000 0.906 25 N CB 0.787 39.111 38.487 -0.271 0.000 1.060 25 N HN 0.267 nan 8.380 nan 0.000 0.468 26 D N 0.748 121.024 120.400 -0.207 0.000 2.478 26 D HA 0.038 4.679 4.640 0.001 0.000 0.274 26 D C 1.421 177.584 176.300 -0.228 0.000 1.234 26 D CA -0.607 53.255 54.000 -0.230 0.000 1.069 26 D CB 0.434 41.094 40.800 -0.233 0.000 1.113 26 D HN 0.405 nan 8.370 nan 0.000 0.571 27 I N -1.099 119.287 120.570 -0.306 0.000 2.264 27 I HA -0.256 3.914 4.170 0.001 0.000 0.248 27 I C 0.522 176.501 176.117 -0.230 0.000 1.111 27 I CA 1.094 62.213 61.300 -0.301 0.000 1.382 27 I CB -0.155 37.608 38.000 -0.394 0.000 1.060 27 I HN 0.230 nan 8.210 nan 0.000 0.418 28 Y N 1.875 122.135 120.300 -0.067 0.000 2.976 28 Y HA 0.438 4.988 4.550 0.000 0.000 0.389 28 Y C 1.586 177.395 175.900 -0.153 0.000 1.072 28 Y CA -0.584 57.474 58.100 -0.071 0.000 1.809 28 Y CB -0.676 37.771 38.460 -0.021 0.000 1.736 28 Y HN 0.304 nan 8.280 nan 0.000 0.471 29 G N -0.605 108.130 108.800 -0.107 0.000 2.257 29 G HA2 -0.285 3.675 3.960 0.001 0.000 0.267 29 G HA3 -0.285 3.675 3.960 0.001 0.000 0.267 29 G C 0.126 174.784 174.900 -0.403 0.000 0.984 29 G CA 0.457 45.378 45.100 -0.298 0.000 0.626 29 G HN 0.484 nan 8.290 nan 0.000 0.540 30 H N -0.893 118.180 119.070 0.006 0.000 2.747 30 H HA 0.491 5.047 4.556 0.000 0.000 0.371 30 H C 0.198 175.513 175.328 -0.022 0.000 1.161 30 H CA -0.573 55.484 56.048 0.014 0.000 1.167 30 H CB 1.753 31.547 29.762 0.053 0.000 1.732 30 H HN 0.099 nan 8.280 nan 0.000 0.544 31 V N 2.871 122.864 119.914 0.132 0.000 2.583 31 V HA -0.165 3.955 4.120 0.001 0.000 0.302 31 V C 1.277 177.357 176.094 -0.023 0.000 1.033 31 V CA 0.507 62.795 62.300 -0.020 0.000 1.194 31 V CB -0.640 31.127 31.823 -0.094 0.000 0.879 31 V HN 0.679 nan 8.190 nan 0.000 0.482 32 N N 4.017 122.642 118.700 -0.124 0.000 2.353 32 N HA -0.082 4.658 4.740 0.001 0.000 0.248 32 N C 1.335 176.829 175.510 -0.026 0.000 1.240 32 N CA 0.504 53.487 53.050 -0.111 0.000 0.862 32 N CB 0.463 38.835 38.487 -0.191 0.000 1.086 32 N HN 0.892 nan 8.380 nan 0.000 0.453 33 N N 2.046 120.713 118.700 -0.055 0.000 2.205 33 N HA -0.178 4.563 4.740 0.001 0.000 0.186 33 N C 1.368 176.963 175.510 0.142 0.000 1.015 33 N CA 1.279 54.271 53.050 -0.098 0.000 0.862 33 N CB -0.162 38.017 38.487 -0.514 0.000 0.986 33 N HN 0.270 nan 8.380 nan 0.000 0.429 34 V N 0.454 120.389 119.914 0.035 0.000 2.332 34 V HA -0.253 3.868 4.120 0.001 0.000 0.248 34 V C 2.239 178.309 176.094 -0.040 0.000 1.055 34 V CA 2.222 64.559 62.300 0.063 0.000 1.038 34 V CB -1.267 30.520 31.823 -0.059 0.000 0.651 34 V HN 0.491 nan 8.190 nan 0.000 0.450 35 T N -0.825 113.582 114.554 -0.246 0.000 2.822 35 T HA -0.229 4.122 4.350 0.001 0.000 0.270 35 T C 1.643 175.861 174.700 -0.803 0.000 1.064 35 T CA 1.761 63.506 62.100 -0.592 0.000 1.131 35 T CB -0.414 68.000 68.868 -0.756 0.000 0.858 35 T HN 0.536 nan 8.240 nan 0.000 0.483 36 Y N 0.062 120.075 120.300 -0.479 0.000 2.128 36 Y HA -0.158 4.392 4.550 0.001 0.000 0.284 36 Y C 2.195 177.472 175.900 -1.039 0.000 1.154 36 Y CA 1.265 59.023 58.100 -0.571 0.000 1.149 36 Y CB -0.774 37.396 38.460 -0.483 0.000 0.976 36 Y HN 0.278 nan 8.280 nan 0.000 0.505 37 Y N -0.784 119.128 120.300 -0.646 0.000 2.151 37 Y HA -0.326 4.225 4.550 0.001 0.000 0.284 37 Y C 2.555 178.191 175.900 -0.440 0.000 1.166 37 Y CA 0.952 58.659 58.100 -0.656 0.000 1.163 37 Y CB -0.817 37.421 38.460 -0.371 0.000 0.974 37 Y HN 0.130 nan 8.280 nan 0.000 0.511 38 A N 0.150 122.814 122.820 -0.260 0.000 1.883 38 A HA -0.187 4.133 4.320 0.001 0.000 0.217 38 A C 1.886 179.408 177.584 -0.104 0.000 1.186 38 A CA 1.696 53.596 52.037 -0.229 0.000 0.624 38 A CB -1.218 17.578 19.000 -0.339 0.000 0.822 38 A HN 0.408 nan 8.150 nan 0.000 0.444 39 F N -0.660 119.197 119.950 -0.155 0.000 2.192 39 F HA -0.145 4.382 4.527 0.001 0.000 0.301 39 F C 2.000 177.876 175.800 0.126 0.000 1.079 39 F CA 0.347 58.314 58.000 -0.054 0.000 1.303 39 F CB -1.067 37.872 39.000 -0.102 0.000 1.024 39 F HN 0.188 nan 8.300 nan 0.000 0.494 40 F N 1.124 121.148 119.950 0.123 0.000 2.009 40 F HA -0.169 4.359 4.527 0.000 0.000 0.293 40 F C 2.536 178.381 175.800 0.074 0.000 1.156 40 F CA 1.459 59.502 58.000 0.072 0.000 1.168 40 F CB -1.588 37.392 39.000 -0.033 0.000 0.981 40 F HN 0.071 nan 8.300 nan 0.000 0.475 41 D N -1.258 119.226 120.400 0.141 0.000 2.350 41 D HA -0.101 4.540 4.640 0.001 0.000 0.216 41 D C 1.722 178.118 176.300 0.159 0.000 0.968 41 D CA 1.079 55.156 54.000 0.128 0.000 0.894 41 D CB -1.367 39.404 40.800 -0.048 0.000 0.909 41 D HN 0.200 nan 8.370 nan 0.000 0.520 42 T N 0.770 115.419 114.554 0.159 0.000 2.588 42 T HA -0.062 4.288 4.350 0.001 0.000 0.261 42 T C 2.152 176.970 174.700 0.196 0.000 1.069 42 T CA 2.165 64.367 62.100 0.170 0.000 1.172 42 T CB -0.749 68.231 68.868 0.186 0.000 0.863 42 T HN 0.345 nan 8.240 nan 0.000 0.408 43 A N 1.044 123.994 122.820 0.216 0.000 1.923 43 A HA -0.208 4.113 4.320 0.001 0.000 0.222 43 A C 2.532 180.243 177.584 0.212 0.000 1.258 43 A CA 2.468 54.626 52.037 0.203 0.000 0.670 43 A CB -1.470 17.637 19.000 0.177 0.000 0.834 43 A HN 0.350 nan 8.150 nan 0.000 0.470 44 V N 0.541 120.561 119.914 0.176 0.000 2.222 44 V HA -0.289 3.832 4.120 0.001 0.000 0.240 44 V C 2.296 178.533 176.094 0.240 0.000 1.040 44 V CA 2.175 64.544 62.300 0.116 0.000 0.988 44 V CB -1.072 30.696 31.823 -0.092 0.000 0.633 44 V HN 0.624 nan 8.190 nan 0.000 0.452 45 N N 0.259 119.100 118.700 0.236 0.000 2.182 45 N HA -0.191 4.549 4.740 0.001 0.000 0.192 45 N C 1.789 177.417 175.510 0.197 0.000 1.007 45 N CA 2.116 55.303 53.050 0.229 0.000 0.873 45 N CB -0.745 37.861 38.487 0.198 0.000 0.998 45 N HN 0.570 nan 8.380 nan 0.000 0.436 46 T N 0.310 114.986 114.554 0.204 0.000 2.708 46 T HA -0.173 4.178 4.350 0.001 0.000 0.266 46 T C 1.714 176.535 174.700 0.202 0.000 1.037 46 T CA 1.184 63.397 62.100 0.188 0.000 1.146 46 T CB -0.549 68.439 68.868 0.201 0.000 0.865 46 T HN 0.341 nan 8.240 nan 0.000 0.435 47 Y N 2.189 122.553 120.300 0.107 0.000 2.089 47 Y HA -0.130 4.420 4.550 0.001 0.000 0.282 47 Y C 2.123 178.046 175.900 0.040 0.000 1.139 47 Y CA 1.131 59.243 58.100 0.021 0.000 1.123 47 Y CB -0.705 37.718 38.460 -0.062 0.000 0.980 47 Y HN 0.064 nan 8.280 nan 0.000 0.493 48 L N -0.221 121.102 121.223 0.165 0.000 2.054 48 L HA -0.353 3.987 4.340 0.001 0.000 0.220 48 L C 2.468 179.329 176.870 -0.015 0.000 1.081 48 L CA 2.144 57.034 54.840 0.083 0.000 0.780 48 L CB -0.922 41.282 42.059 0.242 0.000 0.893 48 L HN 0.347 nan 8.230 nan 0.000 0.438 49 I N -0.448 120.140 120.570 0.029 0.000 2.179 49 I HA -0.268 3.902 4.170 0.001 0.000 0.242 49 I C 2.372 178.468 176.117 -0.036 0.000 1.088 49 I CA 1.573 62.883 61.300 0.016 0.000 1.357 49 I CB -0.171 37.858 38.000 0.048 0.000 1.051 49 I HN 0.223 nan 8.210 nan 0.000 0.409 50 E N -0.319 119.842 120.200 -0.066 0.000 2.481 50 E HA 0.002 4.352 4.350 0.001 0.000 0.195 50 E C 1.421 177.922 176.600 -0.165 0.000 1.047 50 E CA 0.305 56.657 56.400 -0.080 0.000 0.867 50 E CB 0.337 30.017 29.700 -0.033 0.000 0.858 50 E HN 0.344 nan 8.360 nan 0.000 0.513 51 R N -1.607 118.721 120.500 -0.288 0.000 2.676 51 R HA 0.113 4.454 4.340 0.001 0.000 0.241 51 R C 1.686 177.813 176.300 -0.288 0.000 0.964 51 R CA 0.619 56.501 56.100 -0.365 0.000 1.054 51 R CB 0.342 30.198 30.300 -0.740 0.000 1.603 51 R HN 0.095 nan 8.270 nan 0.000 0.577 52 G N -0.103 108.554 108.800 -0.239 0.000 2.838 52 G HA2 0.257 4.217 3.960 0.001 0.000 0.210 52 G HA3 0.257 4.217 3.960 0.001 0.000 0.210 52 G C 1.039 175.887 174.900 -0.086 0.000 1.153 52 G CA 0.776 45.797 45.100 -0.132 0.000 0.778 52 G HN 0.419 nan 8.290 nan 0.000 0.539 53 G N 0.214 108.967 108.800 -0.079 0.000 2.498 53 G HA2 -0.293 3.667 3.960 0.001 0.000 0.229 53 G HA3 -0.293 3.667 3.960 0.001 0.000 0.229 53 G C 0.711 175.599 174.900 -0.020 0.000 1.156 53 G CA 0.286 45.358 45.100 -0.047 0.000 0.680 53 G HN 1.245 nan 8.290 nan 0.000 0.512 54 L N 0.992 122.211 121.223 -0.007 0.000 2.667 54 L HA 0.445 4.786 4.340 0.001 0.000 0.278 54 L C 0.326 177.211 176.870 0.025 0.000 1.217 54 L CA 1.090 55.943 54.840 0.021 0.000 0.935 54 L CB 0.219 42.311 42.059 0.054 0.000 1.193 54 L HN 0.516 nan 8.230 nan 0.000 0.493 55 D N 3.114 123.529 120.400 0.025 0.000 3.293 55 D HA -0.224 4.416 4.640 0.001 0.000 0.252 55 D C 0.403 176.723 176.300 0.033 0.000 1.073 55 D CA 1.234 55.248 54.000 0.024 0.000 0.957 55 D CB -0.618 40.191 40.800 0.015 0.000 0.987 55 D HN 0.711 nan 8.370 nan 0.000 0.422 56 I N -2.106 118.486 120.570 0.036 0.000 3.039 56 I HA -0.016 4.154 4.170 0.001 0.000 0.270 56 I C 2.033 178.169 176.117 0.031 0.000 1.150 56 I CA -0.231 61.093 61.300 0.040 0.000 1.448 56 I CB -0.304 37.724 38.000 0.047 0.000 1.197 56 I HN 0.012 nan 8.210 nan 0.000 0.450 57 Q N 2.149 121.966 119.800 0.028 0.000 1.975 57 Q HA -0.123 4.218 4.340 0.001 0.000 0.205 57 Q C 2.303 178.315 176.000 0.020 0.000 0.990 57 Q CA 2.487 58.303 55.803 0.023 0.000 0.845 57 Q CB -0.731 28.019 28.738 0.021 0.000 0.913 57 Q HN 0.703 nan 8.270 nan 0.000 0.420 58 G N 0.329 109.141 108.800 0.019 0.000 2.426 58 G HA2 0.046 4.006 3.960 0.001 0.000 0.214 58 G HA3 0.046 4.006 3.960 0.001 0.000 0.214 58 G C 0.743 175.654 174.900 0.018 0.000 1.156 58 G CA 0.389 45.499 45.100 0.017 0.000 0.802 58 G HN 0.430 nan 8.290 nan 0.000 0.534 59 G N 0.205 109.019 108.800 0.023 0.000 2.138 59 G HA2 0.328 4.288 3.960 0.001 0.000 0.244 59 G HA3 0.328 4.288 3.960 0.001 0.000 0.244 59 G C 0.872 175.789 174.900 0.027 0.000 1.166 59 G CA 0.759 45.875 45.100 0.026 0.000 0.902 59 G HN 0.513 nan 8.290 nan 0.000 0.460 60 E N 1.577 121.791 120.200 0.024 0.000 2.274 60 E HA 0.130 4.481 4.350 0.001 0.000 0.194 60 E C 1.226 177.848 176.600 0.036 0.000 0.996 60 E CA 0.912 57.326 56.400 0.025 0.000 0.840 60 E CB 0.184 29.894 29.700 0.018 0.000 0.772 60 E HN 0.659 nan 8.360 nan 0.000 0.491 61 V N 1.094 121.035 119.914 0.046 0.000 2.435 61 V HA 0.636 4.756 4.120 0.001 0.000 0.290 61 V C -0.541 175.614 176.094 0.102 0.000 1.030 61 V CA -0.516 61.831 62.300 0.078 0.000 0.881 61 V CB 1.309 33.177 31.823 0.075 0.000 0.983 61 V HN 0.558 nan 8.190 nan 0.000 0.445 62 I N 3.703 124.339 120.570 0.110 0.000 2.865 62 I HA 0.906 5.076 4.170 0.001 0.000 0.302 62 I C 0.062 176.162 176.117 -0.029 0.000 1.140 62 I CA -0.841 60.498 61.300 0.064 0.000 1.021 62 I CB 2.301 40.315 38.000 0.024 0.000 1.233 62 I HN 0.654 nan 8.210 nan 0.000 0.427 63 G N 4.935 113.591 108.800 -0.241 0.000 2.400 63 G HA2 0.671 4.631 3.960 0.001 0.000 0.301 63 G HA3 0.671 4.631 3.960 0.001 0.000 0.301 63 G C -0.960 173.739 174.900 -0.335 0.000 1.154 63 G CA -0.735 43.907 45.100 -0.763 0.000 0.852 63 G HN 0.601 nan 8.290 nan 0.000 0.511 64 L N 1.177 122.306 121.223 -0.157 0.000 2.354 64 L HA 0.437 4.777 4.340 0.001 0.000 0.269 64 L C -0.421 176.595 176.870 0.242 0.000 1.005 64 L CA -1.220 53.665 54.840 0.076 0.000 0.819 64 L CB 2.541 44.614 42.059 0.022 0.000 1.311 64 L HN 0.172 nan 8.230 nan 0.000 0.423 65 V N 3.006 123.043 119.914 0.206 0.000 2.385 65 V HA 0.072 4.193 4.120 0.001 0.000 0.269 65 V C 0.866 177.033 176.094 0.122 0.000 1.043 65 V CA -0.219 62.203 62.300 0.204 0.000 0.906 65 V CB 1.440 33.329 31.823 0.111 0.000 0.995 65 V HN 0.683 nan 8.190 nan 0.000 0.467 66 V N 2.282 122.275 119.914 0.131 0.000 3.307 66 V HA 0.340 4.460 4.120 0.001 0.000 0.253 66 V C 0.704 176.842 176.094 0.074 0.000 1.149 66 V CA 0.957 63.306 62.300 0.082 0.000 1.112 66 V CB 0.362 32.229 31.823 0.072 0.000 0.777 66 V HN 0.813 nan 8.190 nan 0.000 0.464 67 S N 0.167 115.935 115.700 0.112 0.000 2.570 67 S HA 0.824 5.295 4.470 0.001 0.000 0.270 67 S C -0.633 174.073 174.600 0.177 0.000 1.149 67 S CA 0.209 58.470 58.200 0.103 0.000 0.837 67 S CB 2.023 65.279 63.200 0.093 0.000 1.124 67 S HN 1.559 nan 8.310 nan 0.000 0.465 68 S N 0.220 116.010 115.700 0.151 0.000 2.643 68 S HA 0.950 5.421 4.470 0.001 0.000 0.270 68 S C -0.872 173.891 174.600 0.271 0.000 1.166 68 S CA -0.237 58.132 58.200 0.281 0.000 0.815 68 S CB 1.044 64.416 63.200 0.287 0.000 1.139 68 S HN 2.285 nan 8.310 nan 0.000 0.472 69 S N -1.026 114.920 115.700 0.409 0.000 2.595 69 S HA 0.805 5.275 4.470 0.001 0.000 0.270 69 S C -1.193 173.561 174.600 0.256 0.000 1.145 69 S CA -0.757 57.645 58.200 0.336 0.000 0.825 69 S CB 1.012 64.314 63.200 0.170 0.000 1.107 69 S HN 1.970 nan 8.310 nan 0.000 0.461 70 C N 1.009 120.344 119.300 0.059 0.000 3.090 70 C HA 0.744 5.205 4.460 0.001 0.000 0.347 70 C C -2.076 172.554 174.990 -0.600 0.000 1.147 70 C CA -0.263 58.560 59.018 -0.326 0.000 1.305 70 C CB 0.594 27.904 27.740 -0.716 0.000 1.692 70 C HN 1.068 nan 8.230 nan 0.000 0.506 71 D N 2.626 122.591 120.400 -0.726 0.000 2.362 71 D HA 0.580 5.221 4.640 0.001 0.000 0.247 71 D C -1.475 174.024 176.300 -1.335 0.000 1.050 71 D CA -0.043 53.490 54.000 -0.778 0.000 0.839 71 D CB 1.099 41.709 40.800 -0.317 0.000 1.283 71 D HN 0.530 nan 8.370 nan 0.000 0.477 72 Y N 1.484 121.360 120.300 -0.707 0.000 2.335 72 Y HA 0.375 4.925 4.550 0.001 0.000 0.338 72 Y C 0.019 175.603 175.900 -0.527 0.000 0.977 72 Y CA -0.847 56.791 58.100 -0.770 0.000 1.114 72 Y CB 0.671 38.811 38.460 -0.534 0.000 1.182 72 Y HN 0.406 nan 8.280 nan 0.000 0.463 73 F N 0.470 120.409 119.950 -0.019 0.000 2.532 73 F HA 0.563 5.090 4.527 0.000 0.000 0.278 73 F C 0.904 176.694 175.800 -0.017 0.000 0.975 73 F CA -0.411 57.577 58.000 -0.020 0.000 1.292 73 F CB -0.321 38.658 39.000 -0.035 0.000 1.112 73 F HN 0.443 nan 8.300 nan 0.000 0.703 74 A N 0.547 123.458 122.820 0.153 0.000 2.435 74 A HA 0.776 5.097 4.320 0.001 0.000 0.304 74 A C -2.762 174.826 177.584 0.006 0.000 1.064 74 A CA -1.556 50.519 52.037 0.063 0.000 0.727 74 A CB 0.719 19.768 19.000 0.082 0.000 1.284 74 A HN -0.081 nan 8.150 nan 0.000 0.415 75 P HA 0.592 nan 4.420 nan 0.000 0.281 75 P C -0.894 176.348 177.300 -0.098 0.000 1.249 75 P CA -0.398 62.583 63.100 -0.198 0.000 0.810 75 P CB 1.308 32.586 31.700 -0.704 0.000 1.008 76 V N 0.554 120.492 119.914 0.042 0.000 3.007 76 V HA 0.841 4.961 4.120 0.001 0.000 0.311 76 V C -0.488 175.725 176.094 0.198 0.000 1.120 76 V CA -0.809 61.562 62.300 0.118 0.000 0.980 76 V CB 2.035 33.940 31.823 0.137 0.000 1.033 76 V HN 0.775 nan 8.190 nan 0.000 0.429 77 A N 2.320 125.249 122.820 0.183 0.000 2.455 77 A HA 0.790 5.110 4.320 0.001 0.000 0.300 77 A C -1.025 176.639 177.584 0.133 0.000 1.040 77 A CA -0.582 51.566 52.037 0.186 0.000 0.697 77 A CB 1.198 20.321 19.000 0.205 0.000 1.265 77 A HN 1.014 nan 8.150 nan 0.000 0.407 78 F N 4.661 124.613 119.950 0.003 0.000 2.629 78 F HA 0.375 4.903 4.527 0.002 0.000 0.377 78 F C -1.370 174.445 175.800 0.025 0.000 1.101 78 F CA -0.677 57.332 58.000 0.015 0.000 1.301 78 F CB 0.987 39.980 39.000 -0.011 0.000 1.062 78 F HN 0.360 nan 8.300 nan 0.000 0.583 79 P HA 0.065 nan 4.420 nan 0.000 0.263 79 P C -0.832 176.259 177.300 -0.349 0.000 1.448 79 P CA 0.062 62.516 63.100 -1.076 0.000 0.983 79 P CB 0.180 31.193 31.700 -1.144 0.000 1.481 80 Q N 0.606 120.310 119.800 -0.159 0.000 2.524 80 Q HA 0.120 4.460 4.340 0.001 0.000 0.246 80 Q C 0.331 176.310 176.000 -0.035 0.000 1.063 80 Q CA 0.172 55.935 55.803 -0.065 0.000 0.945 80 Q CB 0.749 29.482 28.738 -0.010 0.000 1.292 80 Q HN 0.036 nan 8.270 nan 0.000 0.518 81 R N 1.089 121.576 120.500 -0.023 0.000 2.755 81 R HA 0.315 4.655 4.340 0.001 0.000 0.268 81 R C 0.001 176.289 176.300 -0.021 0.000 1.295 81 R CA -0.210 55.879 56.100 -0.018 0.000 1.379 81 R CB -0.650 29.643 30.300 -0.012 0.000 1.170 81 R HN 0.563 nan 8.270 nan 0.000 0.584 82 I N 0.908 121.442 120.570 -0.060 0.000 3.194 82 I HA 0.315 4.485 4.170 0.001 0.000 0.283 82 I C 0.287 176.342 176.117 -0.103 0.000 1.199 82 I CA 0.069 61.309 61.300 -0.100 0.000 1.328 82 I CB 0.607 38.454 38.000 -0.254 0.000 1.404 82 I HN 0.779 nan 8.210 nan 0.000 0.618 83 E N 3.434 123.601 120.200 -0.056 0.000 2.431 83 E HA 0.454 4.805 4.350 0.001 0.000 0.287 83 E C -2.207 174.457 176.600 0.107 0.000 1.032 83 E CA -0.704 55.707 56.400 0.017 0.000 0.839 83 E CB 1.317 31.069 29.700 0.087 0.000 1.218 83 E HN 0.693 nan 8.360 nan 0.000 0.424 84 M N 2.783 122.424 119.600 0.069 0.000 2.181 84 M HA 0.390 4.871 4.480 0.001 0.000 0.323 84 M C 0.173 176.404 176.300 -0.114 0.000 1.004 84 M CA -0.351 54.952 55.300 0.005 0.000 0.941 84 M CB 1.128 33.720 32.600 -0.013 0.000 1.579 84 M HN 0.724 nan 8.290 nan 0.000 0.427 85 G N 3.135 111.803 108.800 -0.220 0.000 2.444 85 G HA2 0.539 4.500 3.960 0.001 0.000 0.268 85 G HA3 0.539 4.500 3.960 0.001 0.000 0.268 85 G C -1.375 173.192 174.900 -0.554 0.000 1.203 85 G CA -0.250 44.455 45.100 -0.658 0.000 0.835 85 G HN 0.571 nan 8.290 nan 0.000 0.543 86 L N 1.003 121.989 121.223 -0.394 0.000 2.482 86 L HA 0.837 5.178 4.340 0.001 0.000 0.263 86 L C -0.514 176.389 176.870 0.056 0.000 0.957 86 L CA -0.955 53.814 54.840 -0.117 0.000 0.836 86 L CB 2.075 44.076 42.059 -0.097 0.000 1.324 86 L HN 0.832 nan 8.230 nan 0.000 0.406 87 R N 3.576 124.149 120.500 0.121 0.000 2.634 87 R HA 0.684 5.024 4.340 0.001 0.000 0.263 87 R C -2.069 174.236 176.300 0.009 0.000 1.060 87 R CA -0.679 55.452 56.100 0.051 0.000 0.898 87 R CB 1.761 32.080 30.300 0.031 0.000 1.253 87 R HN 0.430 nan 8.270 nan 0.000 0.461 88 V N 3.258 123.138 119.914 -0.057 0.000 2.465 88 V HA 0.525 4.645 4.120 0.001 0.000 0.279 88 V C 0.957 176.987 176.094 -0.106 0.000 1.045 88 V CA 0.282 62.508 62.300 -0.125 0.000 0.938 88 V CB 0.826 32.556 31.823 -0.155 0.000 0.986 88 V HN 0.989 nan 8.190 nan 0.000 0.467 89 A N 5.267 128.017 122.820 -0.117 0.000 3.909 89 A HA 0.701 5.022 4.320 0.001 0.000 0.180 89 A C 1.473 179.004 177.584 -0.088 0.000 1.812 89 A CA 0.611 52.596 52.037 -0.086 0.000 1.557 89 A CB -0.507 18.453 19.000 -0.066 0.000 1.216 89 A HN 0.981 nan 8.150 nan 0.000 0.386 90 R N -1.278 119.176 120.500 -0.076 0.000 2.905 90 R HA 0.446 4.786 4.340 0.001 0.000 0.273 90 R C -0.500 175.748 176.300 -0.086 0.000 1.033 90 R CA 0.958 57.019 56.100 -0.065 0.000 1.182 90 R CB -0.764 29.510 30.300 -0.044 0.000 1.097 90 R HN 1.704 nan 8.270 nan 0.000 0.504 91 L N 0.399 121.585 121.223 -0.061 0.000 2.847 91 L HA 0.484 4.824 4.340 0.001 0.000 0.243 91 L C 0.458 177.310 176.870 -0.029 0.000 0.978 91 L CA 0.367 55.172 54.840 -0.059 0.000 1.030 91 L CB 1.022 43.036 42.059 -0.075 0.000 1.351 91 L HN 1.048 nan 8.230 nan 0.000 0.512 92 G N 2.718 111.514 108.800 -0.008 0.000 2.529 92 G HA2 0.125 4.086 3.960 0.001 0.000 0.234 92 G HA3 0.125 4.086 3.960 0.001 0.000 0.234 92 G C 0.564 175.467 174.900 0.004 0.000 1.527 92 G CA 0.410 45.513 45.100 0.005 0.000 1.062 92 G HN 0.823 nan 8.290 nan 0.000 0.558 93 N N -2.252 116.457 118.700 0.015 0.000 2.193 93 N HA -0.029 4.712 4.740 0.001 0.000 0.210 93 N C 1.246 176.768 175.510 0.020 0.000 1.215 93 N CA 0.850 53.900 53.050 0.001 0.000 0.901 93 N CB 0.634 39.116 38.487 -0.008 0.000 1.060 93 N HN 0.423 nan 8.380 nan 0.000 0.508 94 S N -0.177 115.563 115.700 0.067 0.000 2.593 94 S HA 0.239 4.710 4.470 0.001 0.000 0.236 94 S C 0.076 174.825 174.600 0.249 0.000 0.991 94 S CA -0.421 57.858 58.200 0.133 0.000 0.963 94 S CB 0.141 63.401 63.200 0.101 0.000 0.865 94 S HN 0.267 nan 8.310 nan 0.000 0.488 95 S N -0.104 115.726 115.700 0.216 0.000 2.537 95 S HA 0.770 5.241 4.470 0.001 0.000 0.270 95 S C -1.298 173.394 174.600 0.153 0.000 1.142 95 S CA -0.346 57.969 58.200 0.192 0.000 0.870 95 S CB 1.775 65.032 63.200 0.096 0.000 1.112 95 S HN 0.780 nan 8.310 nan 0.000 0.466 96 V N 2.749 122.733 119.914 0.116 0.000 3.232 96 V HA 0.783 4.903 4.120 0.001 0.000 0.303 96 V C -2.021 173.949 176.094 -0.206 0.000 1.311 96 V CA -0.436 61.823 62.300 -0.068 0.000 1.061 96 V CB 2.257 33.998 31.823 -0.137 0.000 1.085 96 V HN 1.089 nan 8.190 nan 0.000 0.447 97 Q N 2.129 121.718 119.800 -0.352 0.000 2.263 97 Q HA 0.551 4.892 4.340 0.001 0.000 0.266 97 Q C -2.284 173.484 176.000 -0.386 0.000 1.002 97 Q CA -0.538 55.084 55.803 -0.301 0.000 0.790 97 Q CB 1.855 30.518 28.738 -0.126 0.000 1.272 97 Q HN 0.730 nan 8.270 nan 0.000 0.435 98 Y N 0.880 120.997 120.300 -0.305 0.000 2.432 98 Y HA 0.514 5.064 4.550 0.001 0.000 0.322 98 Y C 0.155 175.930 175.900 -0.209 0.000 1.246 98 Y CA -0.733 57.193 58.100 -0.292 0.000 1.268 98 Y CB 1.353 39.510 38.460 -0.504 0.000 1.276 98 Y HN 0.447 nan 8.280 nan 0.000 0.499 99 E N 2.139 122.366 120.200 0.044 0.000 2.244 99 E HA 0.346 4.696 4.350 0.001 0.000 0.260 99 E C -1.496 175.120 176.600 0.027 0.000 0.884 99 E CA -0.530 55.900 56.400 0.050 0.000 0.777 99 E CB 2.176 31.960 29.700 0.140 0.000 1.197 99 E HN 0.353 nan 8.360 nan 0.000 0.416 100 L N 1.278 122.330 121.223 -0.285 0.000 2.330 100 L HA 0.808 5.149 4.340 0.001 0.000 0.271 100 L C 0.028 176.556 176.870 -0.570 0.000 1.013 100 L CA -0.855 53.662 54.840 -0.539 0.000 0.816 100 L CB 1.432 42.895 42.059 -0.992 0.000 1.287 100 L HN 0.590 nan 8.230 nan 0.000 0.435 101 A N 2.498 124.903 122.820 -0.692 0.000 2.520 101 A HA 0.697 5.017 4.320 0.001 0.000 0.298 101 A C -1.557 175.708 177.584 -0.532 0.000 1.051 101 A CA -0.470 51.204 52.037 -0.606 0.000 0.690 101 A CB 1.863 20.401 19.000 -0.770 0.000 1.281 101 A HN 0.570 nan 8.150 nan 0.000 0.402 102 L N 1.686 122.646 121.223 -0.438 0.000 2.295 102 L HA 0.849 5.190 4.340 0.001 0.000 0.285 102 L C -1.622 174.960 176.870 -0.480 0.000 1.035 102 L CA -0.163 54.524 54.840 -0.256 0.000 0.806 102 L CB 0.569 42.650 42.059 0.036 0.000 1.214 102 L HN 0.554 nan 8.230 nan 0.000 0.426 103 F N 4.789 124.764 119.950 0.042 0.000 2.520 103 F HA 0.460 4.987 4.527 0.001 0.000 0.322 103 F C -0.158 175.666 175.800 0.040 0.000 1.103 103 F CA -0.708 57.333 58.000 0.068 0.000 0.926 103 F CB 1.727 40.790 39.000 0.104 0.000 1.154 103 F HN 0.299 nan 8.300 nan 0.000 0.453 104 L N 2.649 123.998 121.223 0.211 0.000 2.439 104 L HA 0.181 4.522 4.340 0.001 0.000 0.269 104 L C 0.091 177.038 176.870 0.129 0.000 1.179 104 L CA 0.277 55.195 54.840 0.129 0.000 0.828 104 L CB 0.483 42.605 42.059 0.105 0.000 1.106 104 L HN 0.569 nan 8.230 nan 0.000 0.467 105 E N 2.113 122.354 120.200 0.069 0.000 2.259 105 E HA 0.330 4.680 4.350 0.001 0.000 0.281 105 E C -0.211 176.403 176.600 0.024 0.000 1.027 105 E CA -0.330 56.092 56.400 0.036 0.000 0.838 105 E CB 0.956 30.662 29.700 0.010 0.000 1.066 105 E HN 0.770 nan 8.360 nan 0.000 0.401 106 G N 3.027 111.833 108.800 0.011 0.000 2.338 106 G HA2 0.298 4.258 3.960 0.001 0.000 0.298 106 G HA3 0.298 4.258 3.960 0.001 0.000 0.298 106 G C -0.528 174.391 174.900 0.032 0.000 1.140 106 G CA -0.351 44.752 45.100 0.004 0.000 0.860 106 G HN 0.285 nan 8.290 nan 0.000 0.470 107 Q N 1.119 120.956 119.800 0.061 0.000 2.340 107 Q HA 0.300 4.640 4.340 0.001 0.000 0.276 107 Q C 0.589 176.650 176.000 0.101 0.000 1.048 107 Q CA -0.803 55.056 55.803 0.093 0.000 0.832 107 Q CB 2.605 31.432 28.738 0.148 0.000 1.373 107 Q HN 0.701 nan 8.270 nan 0.000 0.409 108 R N 0.302 120.852 120.500 0.082 0.000 2.161 108 R HA 0.076 4.416 4.340 0.001 0.000 0.213 108 R C -0.045 176.375 176.300 0.200 0.000 1.055 108 R CA 0.588 56.724 56.100 0.060 0.000 0.996 108 R CB 0.495 30.814 30.300 0.032 0.000 0.901 108 R HN 0.516 nan 8.270 nan 0.000 0.456 109 E N 0.816 121.161 120.200 0.242 0.000 2.259 109 E HA 0.284 4.635 4.350 0.001 0.000 0.281 109 E C -0.776 176.075 176.600 0.419 0.000 1.027 109 E CA -0.503 56.073 56.400 0.293 0.000 0.838 109 E CB 1.370 31.154 29.700 0.140 0.000 1.066 109 E HN 0.198 nan 8.360 nan 0.000 0.401 110 A N 2.615 125.647 122.820 0.353 0.000 2.483 110 A HA -0.036 4.284 4.320 0.001 0.000 0.238 110 A C 0.910 178.532 177.584 0.064 0.000 1.070 110 A CA -0.355 51.535 52.037 -0.245 0.000 0.770 110 A CB 0.409 19.247 19.000 -0.270 0.000 1.008 110 A HN 0.963 nan 8.150 nan 0.000 0.497 111 C N 1.179 120.447 119.300 -0.054 0.000 2.538 111 C HA 0.503 4.964 4.460 0.001 0.000 0.281 111 C C 1.534 176.501 174.990 -0.039 0.000 1.320 111 C CA 1.248 60.305 59.018 0.065 0.000 1.714 111 C CB -0.784 26.998 27.740 0.070 0.000 2.095 111 C HN 1.028 nan 8.230 nan 0.000 0.497 112 A N -0.953 121.733 122.820 -0.222 0.000 2.564 112 A HA 0.885 5.206 4.320 0.001 0.000 0.288 112 A C -1.488 175.849 177.584 -0.412 0.000 1.164 112 A CA 0.227 51.872 52.037 -0.654 0.000 0.712 112 A CB 0.867 19.365 19.000 -0.836 0.000 1.303 112 A HN 0.921 nan 8.150 nan 0.000 0.418 113 A N -1.030 121.502 122.820 -0.481 0.000 2.577 113 A HA 0.852 5.172 4.320 0.001 0.000 0.297 113 A C -0.285 177.190 177.584 -0.181 0.000 1.060 113 A CA 0.239 52.160 52.037 -0.193 0.000 0.697 113 A CB 1.020 20.053 19.000 0.055 0.000 1.281 113 A HN 2.539 nan 8.150 nan 0.000 0.402 114 G N 0.411 109.104 108.800 -0.177 0.000 2.619 114 G HA2 0.829 4.789 3.960 0.001 0.000 0.305 114 G HA3 0.829 4.789 3.960 0.001 0.000 0.305 114 G C -1.210 173.566 174.900 -0.206 0.000 1.330 114 G CA -0.211 44.811 45.100 -0.129 0.000 0.789 114 G HN 1.443 nan 8.290 nan 0.000 0.487 115 R N -1.518 118.964 120.500 -0.029 0.000 2.680 115 R HA 0.813 5.153 4.340 0.001 0.000 0.269 115 R C -1.447 175.030 176.300 0.294 0.000 1.026 115 R CA -0.928 55.197 56.100 0.041 0.000 0.889 115 R CB 1.804 32.133 30.300 0.049 0.000 1.241 115 R HN 1.218 nan 8.270 nan 0.000 0.463 116 F N -1.571 118.409 119.950 0.050 0.000 2.779 116 F HA 0.730 5.257 4.527 0.001 0.000 0.316 116 F C -2.035 173.869 175.800 0.172 0.000 1.164 116 F CA -1.250 56.813 58.000 0.105 0.000 0.924 116 F CB 1.378 40.445 39.000 0.111 0.000 1.348 116 F HN 0.206 nan 8.300 nan 0.000 0.467 117 V N 1.188 121.214 119.914 0.186 0.000 2.531 117 V HA 0.381 4.502 4.120 0.001 0.000 0.301 117 V C -0.993 175.191 176.094 0.150 0.000 1.034 117 V CA -0.412 61.937 62.300 0.082 0.000 0.865 117 V CB 1.583 33.463 31.823 0.095 0.000 0.995 117 V HN 0.872 nan 8.190 nan 0.000 0.424 118 H N 2.511 121.651 119.070 0.116 0.000 2.467 118 H HA 0.678 5.235 4.556 0.001 0.000 0.331 118 H C -0.785 174.457 175.328 -0.143 0.000 1.120 118 H CA -0.642 55.390 56.048 -0.026 0.000 1.270 118 H CB 1.967 31.674 29.762 -0.092 0.000 1.466 118 H HN 0.419 nan 8.280 nan 0.000 0.504 119 V N 5.258 125.123 119.914 -0.082 0.000 2.443 119 V HA 0.144 4.264 4.120 0.001 0.000 0.293 119 V C -0.782 175.160 176.094 -0.252 0.000 1.021 119 V CA -0.673 61.581 62.300 -0.076 0.000 0.848 119 V CB 0.645 32.480 31.823 0.020 0.000 0.998 119 V HN 0.557 nan 8.190 nan 0.000 0.424 120 F N 4.883 124.855 119.950 0.036 0.000 2.412 120 F HA 0.636 5.163 4.527 0.001 0.000 0.348 120 F C 0.467 176.273 175.800 0.010 0.000 1.102 120 F CA -0.279 57.721 58.000 -0.000 0.000 1.196 120 F CB 1.478 40.472 39.000 -0.010 0.000 1.144 120 F HN 0.413 nan 8.300 nan 0.000 0.541 121 V N -0.483 119.512 119.914 0.136 0.000 3.160 121 V HA 0.538 4.659 4.120 0.001 0.000 0.310 121 V C -0.622 175.520 176.094 0.079 0.000 1.181 121 V CA -1.103 61.250 62.300 0.088 0.000 1.047 121 V CB 1.873 33.724 31.823 0.046 0.000 1.068 121 V HN 0.677 nan 8.190 nan 0.000 0.441 122 E N 1.215 121.449 120.200 0.056 0.000 2.290 122 E HA 0.210 4.560 4.350 0.001 0.000 0.277 122 E C 0.882 177.503 176.600 0.036 0.000 1.035 122 E CA -0.035 56.391 56.400 0.044 0.000 0.873 122 E CB 1.312 31.032 29.700 0.033 0.000 1.029 122 E HN 0.781 nan 8.360 nan 0.000 0.419 123 R N 2.978 123.499 120.500 0.034 0.000 2.103 123 R HA -0.238 4.102 4.340 0.001 0.000 0.234 123 R C 2.316 178.629 176.300 0.021 0.000 1.132 123 R CA 2.398 58.515 56.100 0.027 0.000 0.925 123 R CB 0.073 30.388 30.300 0.025 0.000 0.842 123 R HN 0.313 nan 8.270 nan 0.000 0.430 124 R N -0.190 120.321 120.500 0.019 0.000 2.103 124 R HA -0.116 4.224 4.340 0.001 0.000 0.234 124 R C 2.521 178.830 176.300 0.015 0.000 1.132 124 R CA 1.849 57.959 56.100 0.016 0.000 0.925 124 R CB -1.615 28.694 30.300 0.014 0.000 0.842 124 R HN 0.746 nan 8.270 nan 0.000 0.430 125 S N 0.886 116.596 115.700 0.017 0.000 2.481 125 S HA -0.094 4.376 4.470 0.001 0.000 0.231 125 S C 1.365 175.976 174.600 0.018 0.000 0.996 125 S CA 0.925 59.135 58.200 0.017 0.000 0.942 125 S CB -0.262 62.949 63.200 0.017 0.000 0.768 125 S HN 0.842 nan 8.310 nan 0.000 0.520 126 S N -0.656 115.056 115.700 0.021 0.000 3.350 126 S HA -0.215 4.256 4.470 0.001 0.000 0.341 126 S C 0.148 174.764 174.600 0.025 0.000 1.176 126 S CA 0.894 59.108 58.200 0.022 0.000 0.972 126 S CB -2.447 60.764 63.200 0.017 0.000 0.953 126 S HN 0.621 nan 8.310 nan 0.000 0.565 127 R N 1.732 122.248 120.500 0.028 0.000 2.308 127 R HA 0.611 4.952 4.340 0.001 0.000 0.305 127 R C -2.369 173.955 176.300 0.041 0.000 1.053 127 R CA -1.475 54.643 56.100 0.030 0.000 0.957 127 R CB 0.197 30.512 30.300 0.025 0.000 1.022 127 R HN 0.459 nan 8.270 nan 0.000 0.461 128 P HA 0.009 nan 4.420 nan 0.000 0.269 128 P C -0.539 176.799 177.300 0.063 0.000 1.205 128 P CA 0.121 63.258 63.100 0.063 0.000 0.780 128 P CB 0.420 32.154 31.700 0.056 0.000 0.858 129 V N -2.763 117.201 119.914 0.083 0.000 3.216 129 V HA 0.836 4.957 4.120 0.001 0.000 0.302 129 V C -0.878 175.249 176.094 0.056 0.000 1.286 129 V CA -1.481 60.857 62.300 0.062 0.000 1.048 129 V CB 1.488 33.348 31.823 0.062 0.000 1.081 129 V HN 0.595 nan 8.190 nan 0.000 0.442 130 A N 2.312 125.144 122.820 0.020 0.000 2.440 130 A HA 0.638 4.958 4.320 0.001 0.000 0.251 130 A C 0.198 177.753 177.584 -0.049 0.000 1.089 130 A CA -0.361 51.671 52.037 -0.008 0.000 0.779 130 A CB -0.352 18.638 19.000 -0.017 0.000 1.022 130 A HN 0.985 nan 8.150 nan 0.000 0.492 131 I N 4.887 125.392 120.570 -0.109 0.000 2.752 131 I HA 0.038 4.208 4.170 0.001 0.000 0.286 131 I C -1.450 174.556 176.117 -0.186 0.000 1.180 131 I CA -0.850 60.290 61.300 -0.266 0.000 1.404 131 I CB 0.228 38.016 38.000 -0.353 0.000 1.389 131 I HN 0.527 nan 8.210 nan 0.000 0.549 132 P HA -0.062 nan 4.420 nan 0.000 0.269 132 P C 0.191 177.422 177.300 -0.115 0.000 1.217 132 P CA -0.231 62.802 63.100 -0.111 0.000 0.783 132 P CB 0.756 32.402 31.700 -0.091 0.000 0.898 133 Q N 1.753 121.506 119.800 -0.078 0.000 2.096 133 Q HA -0.229 4.111 4.340 0.001 0.000 0.204 133 Q C 1.810 177.766 176.000 -0.073 0.000 0.982 133 Q CA 2.310 58.072 55.803 -0.068 0.000 0.850 133 Q CB -0.669 28.041 28.738 -0.047 0.000 0.901 133 Q HN 0.571 nan 8.270 nan 0.000 0.422 134 E N -1.185 118.972 120.200 -0.072 0.000 2.077 134 E HA -0.136 4.215 4.350 0.001 0.000 0.193 134 E C 2.140 178.687 176.600 -0.088 0.000 0.989 134 E CA 1.400 57.758 56.400 -0.070 0.000 0.800 134 E CB -0.591 29.071 29.700 -0.063 0.000 0.746 134 E HN 0.109 nan 8.360 nan 0.000 0.452 135 L N 0.941 122.092 121.223 -0.120 0.000 1.943 135 L HA -0.185 4.156 4.340 0.001 0.000 0.215 135 L C 2.799 179.593 176.870 -0.126 0.000 1.074 135 L CA 2.307 57.056 54.840 -0.151 0.000 0.759 135 L CB -1.301 40.583 42.059 -0.292 0.000 0.888 135 L HN 0.337 nan 8.230 nan 0.000 0.433 136 R N 0.172 120.577 120.500 -0.158 0.000 2.178 136 R HA -0.267 4.074 4.340 0.001 0.000 0.257 136 R C 1.959 178.225 176.300 -0.057 0.000 1.163 136 R CA 2.745 58.778 56.100 -0.112 0.000 0.981 136 R CB -0.997 29.239 30.300 -0.108 0.000 0.878 136 R HN 0.730 nan 8.270 nan 0.000 0.454 137 D N -0.353 120.017 120.400 -0.050 0.000 2.077 137 D HA -0.032 4.608 4.640 0.001 0.000 0.196 137 D C 1.969 178.272 176.300 0.004 0.000 0.986 137 D CA 1.547 55.532 54.000 -0.025 0.000 0.829 137 D CB -0.736 40.045 40.800 -0.032 0.000 0.983 137 D HN 0.534 nan 8.370 nan 0.000 0.453 138 A N -0.292 122.528 122.820 0.001 0.000 1.933 138 A HA 0.110 4.430 4.320 0.001 0.000 0.218 138 A C 2.428 180.138 177.584 0.210 0.000 1.175 138 A CA 1.267 53.344 52.037 0.067 0.000 0.628 138 A CB -0.496 18.443 19.000 -0.102 0.000 0.814 138 A HN 0.506 nan 8.150 nan 0.000 0.444 139 L N -0.758 120.547 121.223 0.136 0.000 1.955 139 L HA -0.275 4.066 4.340 0.001 0.000 0.213 139 L C 3.173 180.075 176.870 0.053 0.000 1.072 139 L CA 1.525 56.437 54.840 0.119 0.000 0.755 139 L CB -0.737 41.332 42.059 0.018 0.000 0.888 139 L HN 0.463 nan 8.230 nan 0.000 0.432 140 A N -0.097 122.732 122.820 0.015 0.000 1.948 140 A HA -0.268 4.053 4.320 0.001 0.000 0.220 140 A C 2.425 180.019 177.584 0.017 0.000 1.177 140 A CA 1.866 53.902 52.037 -0.001 0.000 0.636 140 A CB -0.840 18.154 19.000 -0.010 0.000 0.815 140 A HN 0.509 nan 8.150 nan 0.000 0.449 141 A N -0.842 122.009 122.820 0.051 0.000 2.148 141 A HA -0.067 4.254 4.320 0.001 0.000 0.222 141 A C 1.858 179.473 177.584 0.051 0.000 1.161 141 A CA 1.663 53.742 52.037 0.069 0.000 0.662 141 A CB -0.491 18.583 19.000 0.124 0.000 0.799 141 A HN 0.543 nan 8.150 nan 0.000 0.466 142 L N -1.336 119.899 121.223 0.020 0.000 2.701 142 L HA 0.083 4.424 4.340 0.001 0.000 0.238 142 L C 0.272 177.121 176.870 -0.036 0.000 1.106 142 L CA -0.408 54.415 54.840 -0.028 0.000 0.898 142 L CB -0.250 41.747 42.059 -0.104 0.000 1.188 142 L HN 0.306 nan 8.230 nan 0.000 0.508 143 Q N 2.109 121.889 119.800 -0.034 0.000 2.348 143 Q HA -0.053 4.287 4.340 0.001 0.000 0.331 143 Q C 0.908 176.885 176.000 -0.038 0.000 1.099 143 Q CA 0.600 56.378 55.803 -0.042 0.000 1.021 143 Q CB 0.679 29.397 28.738 -0.034 0.000 1.166 143 Q HN 0.427 nan 8.270 nan 0.000 0.393 144 S N 0.000 115.669 115.700 -0.051 0.000 2.498 144 S HA 0.000 4.470 4.470 0.001 0.000 0.327 144 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 144 S CB 0.000 63.162 63.200 -0.064 0.000 0.593 144 S HN 0.000 nan 8.310 nan 0.000 0.517