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 1rz9_1_C DATA FIRST_RESID 1 DATA SEQUENCE MATFYEVIVR VPFDVEEHLP GISDSFVDWV TGQIWELPPE SDLNLTLVEQ DATA SEQUENCE PQLTVADRIR RVFLYEWNKF SKQESKFFVQ FEKGSEYFHL HTLVETSGIS DATA SEQUENCE SMVLGRYVSQ IRAQLVKVVF QGIEPQINDW VAITKVKKGG ANKVVDSGYI DATA SEQUENCE PAYLLPKVQP ELQWAWTNLD EYKLAALNLE ERKRLVAQFL AES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.255 176.300 -0.075 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 A N 1.994 124.764 122.820 -0.082 0.000 2.302 2 A HA 0.626 4.946 4.320 0.000 0.000 0.295 2 A C -0.316 177.015 177.584 -0.420 0.000 1.235 2 A CA 0.130 52.006 52.037 -0.268 0.000 0.876 2 A CB -0.360 18.557 19.000 -0.139 0.000 1.133 2 A HN 0.619 nan 8.150 nan 0.000 0.533 3 T N -0.080 114.104 114.554 -0.616 0.000 2.856 3 T HA 0.800 5.150 4.350 0.000 0.000 0.283 3 T C -0.611 173.631 174.700 -0.764 0.000 1.008 3 T CA -0.484 61.329 62.100 -0.479 0.000 0.997 3 T CB 0.926 69.629 68.868 -0.275 0.000 0.992 3 T HN 0.288 nan 8.240 nan 0.000 0.454 4 F N 0.123 119.991 119.950 -0.138 0.000 2.603 4 F HA 0.597 5.124 4.527 0.000 0.000 0.317 4 F C -0.330 175.394 175.800 -0.127 0.000 1.066 4 F CA -1.348 56.566 58.000 -0.142 0.000 0.941 4 F CB 1.619 40.593 39.000 -0.043 0.000 1.291 4 F HN 0.593 nan 8.300 nan 0.000 0.472 5 Y N 0.073 120.486 120.300 0.189 0.000 2.488 5 Y HA 0.460 5.010 4.550 0.000 0.000 0.325 5 Y C -0.228 175.682 175.900 0.016 0.000 1.204 5 Y CA -0.909 57.245 58.100 0.090 0.000 1.229 5 Y CB 1.837 40.389 38.460 0.154 0.000 1.274 5 Y HN 0.524 nan 8.280 nan 0.000 0.493 6 E N 1.279 121.560 120.200 0.134 0.000 2.224 6 E HA 0.514 4.864 4.350 0.000 0.000 0.265 6 E C -2.085 174.490 176.600 -0.042 0.000 0.878 6 E CA -0.615 55.784 56.400 -0.003 0.000 0.759 6 E CB 1.652 31.295 29.700 -0.096 0.000 1.164 6 E HN 0.384 nan 8.360 nan 0.000 0.414 7 V N 6.664 126.515 119.914 -0.105 0.000 2.376 7 V HA 0.346 4.466 4.120 0.000 0.000 0.287 7 V C -0.110 175.853 176.094 -0.219 0.000 1.015 7 V CA -0.590 61.625 62.300 -0.142 0.000 0.834 7 V CB 1.173 32.914 31.823 -0.137 0.000 1.001 7 V HN 0.707 nan 8.190 nan 0.000 0.428 8 I N 5.440 125.895 120.570 -0.191 0.000 2.312 8 I HA 0.363 4.533 4.170 0.000 0.000 0.291 8 I C -0.362 175.703 176.117 -0.087 0.000 1.031 8 I CA -0.459 60.725 61.300 -0.192 0.000 1.293 8 I CB 1.512 39.352 38.000 -0.267 0.000 1.403 8 I HN 0.265 nan 8.210 nan 0.000 0.484 9 V N 6.932 126.844 119.914 -0.004 0.000 2.384 9 V HA 0.372 4.492 4.120 0.000 0.000 0.287 9 V C 0.202 176.467 176.094 0.284 0.000 1.020 9 V CA -0.933 61.423 62.300 0.094 0.000 0.850 9 V CB 1.365 33.227 31.823 0.065 0.000 0.987 9 V HN 0.600 nan 8.190 nan 0.000 0.436 10 R N 3.611 124.297 120.500 0.310 0.000 2.296 10 R HA 0.304 4.644 4.340 0.000 0.000 0.323 10 R C -0.605 175.915 176.300 0.367 0.000 1.067 10 R CA -0.366 55.907 56.100 0.288 0.000 0.946 10 R CB 0.889 31.152 30.300 -0.061 0.000 0.991 10 R HN 0.476 nan 8.270 nan 0.000 0.448 11 V N 6.515 126.693 119.914 0.440 0.000 2.405 11 V HA 0.121 4.241 4.120 0.000 0.000 0.264 11 V C -1.859 174.457 176.094 0.371 0.000 1.048 11 V CA -1.691 60.863 62.300 0.423 0.000 0.966 11 V CB 0.859 32.938 31.823 0.426 0.000 1.015 11 V HN 0.494 nan 8.190 nan 0.000 0.477 12 P HA 0.066 nan 4.420 nan 0.000 0.263 12 P C 0.550 177.777 177.300 -0.123 0.000 1.276 12 P CA 0.051 63.157 63.100 0.010 0.000 0.986 12 P CB -0.068 31.501 31.700 -0.217 0.000 1.105 13 F N 0.987 120.801 119.950 -0.227 0.000 2.163 13 F HA 0.070 4.597 4.527 0.000 0.000 0.297 13 F C 0.860 176.509 175.800 -0.252 0.000 1.094 13 F CA 0.249 58.136 58.000 -0.188 0.000 1.290 13 F CB -0.657 38.333 39.000 -0.017 0.000 1.017 13 F HN 0.053 nan 8.300 nan 0.000 0.483 14 D N 2.128 121.817 120.400 -1.184 0.000 2.402 14 D HA 0.101 4.741 4.640 0.000 0.000 0.235 14 D C 1.565 177.658 176.300 -0.345 0.000 1.226 14 D CA 0.209 53.825 54.000 -0.640 0.000 0.918 14 D CB 1.106 41.511 40.800 -0.657 0.000 1.043 14 D HN 0.178 nan 8.370 nan 0.000 0.506 15 V N 3.252 123.093 119.914 -0.122 0.000 2.233 15 V HA -0.384 3.736 4.120 0.000 0.000 0.256 15 V C 1.861 177.943 176.094 -0.019 0.000 1.069 15 V CA 2.396 64.701 62.300 0.009 0.000 1.054 15 V CB -1.188 30.692 31.823 0.095 0.000 0.664 15 V HN 0.705 nan 8.190 nan 0.000 0.453 16 E N -0.505 119.688 120.200 -0.012 0.000 2.112 16 E HA -0.173 4.177 4.350 0.000 0.000 0.190 16 E C 2.141 178.735 176.600 -0.010 0.000 0.979 16 E CA 1.056 57.449 56.400 -0.011 0.000 0.814 16 E CB -0.468 29.233 29.700 0.001 0.000 0.762 16 E HN 0.634 nan 8.360 nan 0.000 0.460 17 E N 0.286 120.499 120.200 0.021 0.000 2.268 17 E HA -0.130 4.220 4.350 0.000 0.000 0.195 17 E C 1.293 177.932 176.600 0.064 0.000 0.995 17 E CA 1.022 57.460 56.400 0.064 0.000 0.836 17 E CB 0.100 29.871 29.700 0.118 0.000 0.763 17 E HN 0.501 nan 8.360 nan 0.000 0.491 18 H N -1.738 117.197 119.070 -0.224 0.000 2.594 18 H HA 0.213 4.769 4.556 0.000 0.000 0.274 18 H C 0.088 175.236 175.328 -0.301 0.000 0.982 18 H CA 0.176 56.063 56.048 -0.269 0.000 1.228 18 H CB 0.457 30.012 29.762 -0.344 0.000 1.447 18 H HN -0.115 nan 8.280 nan 0.000 0.485 19 L N 3.503 124.632 121.223 -0.157 0.000 2.599 19 L HA 0.315 4.655 4.340 0.000 0.000 0.241 19 L C -2.489 174.285 176.870 -0.161 0.000 1.207 19 L CA -1.580 53.107 54.840 -0.255 0.000 0.987 19 L CB 0.763 42.569 42.059 -0.422 0.000 1.318 19 L HN -0.026 nan 8.230 nan 0.000 0.458 20 P HA 0.221 nan 4.420 nan 0.000 0.271 20 P C 0.899 178.153 177.300 -0.077 0.000 1.233 20 P CA 0.643 63.696 63.100 -0.078 0.000 0.764 20 P CB 1.494 33.154 31.700 -0.066 0.000 0.825 21 G N 3.082 111.848 108.800 -0.057 0.000 2.253 21 G HA2 -0.230 3.730 3.960 0.000 0.000 0.209 21 G HA3 -0.230 3.730 3.960 0.000 0.000 0.209 21 G C 0.060 174.930 174.900 -0.051 0.000 0.997 21 G CA -0.146 44.925 45.100 -0.048 0.000 0.640 21 G HN 0.587 nan 8.290 nan 0.000 0.496 22 I N 3.172 123.696 120.570 -0.077 0.000 2.872 22 I HA 0.485 4.655 4.170 0.000 0.000 0.291 22 I C 1.347 177.470 176.117 0.010 0.000 1.216 22 I CA 0.476 61.727 61.300 -0.083 0.000 1.424 22 I CB 0.905 38.805 38.000 -0.167 0.000 1.351 22 I HN 0.676 nan 8.210 nan 0.000 0.592 23 S N 4.423 120.144 115.700 0.036 0.000 2.602 23 S HA 0.200 4.670 4.470 0.000 0.000 0.257 23 S C 0.684 175.364 174.600 0.134 0.000 1.250 23 S CA 0.060 58.302 58.200 0.070 0.000 0.986 23 S CB 0.433 63.668 63.200 0.058 0.000 1.040 23 S HN 0.703 nan 8.310 nan 0.000 0.562 24 D N 0.442 120.909 120.400 0.111 0.000 2.259 24 D HA 0.037 4.677 4.640 0.000 0.000 0.216 24 D C 2.380 178.764 176.300 0.141 0.000 0.961 24 D CA 1.456 55.525 54.000 0.115 0.000 0.878 24 D CB -0.726 40.116 40.800 0.070 0.000 1.009 24 D HN 0.658 nan 8.370 nan 0.000 0.490 25 S N 0.452 116.228 115.700 0.128 0.000 2.413 25 S HA -0.260 4.210 4.470 0.000 0.000 0.237 25 S C 1.950 176.684 174.600 0.222 0.000 1.044 25 S CA 0.842 59.121 58.200 0.132 0.000 1.024 25 S CB -0.806 62.447 63.200 0.088 0.000 0.829 25 S HN 0.302 nan 8.310 nan 0.000 0.475 26 F N 3.012 123.030 119.950 0.114 0.000 2.074 26 F HA 0.024 4.551 4.527 0.000 0.000 0.293 26 F C 2.277 178.241 175.800 0.273 0.000 1.116 26 F CA 1.274 59.403 58.000 0.215 0.000 1.212 26 F CB -0.790 38.304 39.000 0.158 0.000 0.998 26 F HN 0.061 nan 8.300 nan 0.000 0.471 27 V N 0.998 120.954 119.914 0.070 0.000 2.380 27 V HA -0.338 3.782 4.120 0.000 0.000 0.251 27 V C 2.090 178.134 176.094 -0.084 0.000 1.063 27 V CA 2.236 64.480 62.300 -0.094 0.000 1.055 27 V CB -0.892 30.956 31.823 0.042 0.000 0.657 27 V HN 0.370 nan 8.190 nan 0.000 0.455 28 D N -1.358 119.054 120.400 0.019 0.000 2.149 28 D HA -0.175 4.465 4.640 0.000 0.000 0.201 28 D C 1.712 178.031 176.300 0.032 0.000 0.972 28 D CA 1.308 55.322 54.000 0.024 0.000 0.835 28 D CB -0.235 40.600 40.800 0.058 0.000 0.966 28 D HN 0.676 nan 8.370 nan 0.000 0.476 29 W N 2.653 123.881 121.300 -0.120 0.000 2.332 29 W HA -0.262 4.398 4.660 0.000 0.000 0.321 29 W C 2.220 178.645 176.519 -0.156 0.000 1.219 29 W CA 2.621 59.897 57.345 -0.116 0.000 1.277 29 W CB -0.743 28.667 29.460 -0.084 0.000 1.161 29 W HN -0.089 nan 8.180 nan 0.000 0.476 30 V N -0.948 118.638 119.914 -0.547 0.000 2.568 30 V HA -0.275 3.845 4.120 0.000 0.000 0.253 30 V C 1.730 177.564 176.094 -0.433 0.000 1.072 30 V CA 2.668 64.510 62.300 -0.763 0.000 1.084 30 V CB -1.697 29.733 31.823 -0.654 0.000 0.676 30 V HN 0.286 nan 8.190 nan 0.000 0.469 31 T N 1.187 115.577 114.554 -0.273 0.000 2.852 31 T HA 0.139 4.489 4.350 0.000 0.000 0.256 31 T C 1.559 176.172 174.700 -0.144 0.000 1.038 31 T CA 1.174 63.173 62.100 -0.168 0.000 1.141 31 T CB -0.637 68.167 68.868 -0.106 0.000 0.869 31 T HN 0.689 nan 8.240 nan 0.000 0.439 32 G N 1.572 110.295 108.800 -0.128 0.000 3.356 32 G HA2 0.219 4.179 3.960 0.000 0.000 0.239 32 G HA3 0.219 4.179 3.960 0.000 0.000 0.239 32 G C -0.036 174.779 174.900 -0.143 0.000 1.252 32 G CA -0.036 45.006 45.100 -0.096 0.000 1.611 32 G HN 0.277 nan 8.290 nan 0.000 0.580 33 Q N 0.581 120.266 119.800 -0.192 0.000 2.350 33 Q HA 0.360 4.700 4.340 0.000 0.000 0.255 33 Q C -0.871 175.014 176.000 -0.191 0.000 0.951 33 Q CA -0.616 55.038 55.803 -0.248 0.000 0.751 33 Q CB 0.926 29.441 28.738 -0.371 0.000 1.296 33 Q HN 0.057 nan 8.270 nan 0.000 0.453 34 I N 3.298 123.758 120.570 -0.184 0.000 2.315 34 I HA 0.321 4.491 4.170 0.000 0.000 0.291 34 I C -0.251 175.770 176.117 -0.159 0.000 1.006 34 I CA -0.576 60.667 61.300 -0.096 0.000 1.265 34 I CB 0.257 38.224 38.000 -0.056 0.000 1.387 34 I HN 0.600 nan 8.210 nan 0.000 0.475 35 W N 5.281 126.515 121.300 -0.110 0.000 2.316 35 W HA 0.425 5.085 4.660 0.000 0.000 0.321 35 W C 0.254 176.781 176.519 0.013 0.000 1.203 35 W CA -0.212 57.067 57.345 -0.111 0.000 1.214 35 W CB 0.853 30.145 29.460 -0.279 0.000 1.169 35 W HN 0.403 nan 8.180 nan 0.000 0.561 36 E N 2.459 122.835 120.200 0.293 0.000 2.256 36 E HA 0.340 4.690 4.350 0.000 0.000 0.268 36 E C -1.159 175.671 176.600 0.383 0.000 0.877 36 E CA -1.018 55.539 56.400 0.261 0.000 0.757 36 E CB 1.902 31.677 29.700 0.125 0.000 1.183 36 E HN 0.199 nan 8.360 nan 0.000 0.418 37 L N 4.328 125.725 121.223 0.291 0.000 2.360 37 L HA 0.269 4.609 4.340 0.000 0.000 0.276 37 L C -2.036 174.890 176.870 0.093 0.000 1.121 37 L CA -1.633 53.314 54.840 0.178 0.000 0.845 37 L CB 0.027 42.125 42.059 0.066 0.000 1.143 37 L HN 0.247 nan 8.230 nan 0.000 0.452 38 P HA 0.072 nan 4.420 nan 0.000 0.270 38 P C -1.977 175.325 177.300 0.003 0.000 1.223 38 P CA -0.928 62.195 63.100 0.038 0.000 0.785 38 P CB 0.189 31.902 31.700 0.023 0.000 0.923 39 P HA -0.248 nan 4.420 nan 0.000 0.215 39 P C 1.283 178.573 177.300 -0.018 0.000 1.163 39 P CA 1.567 64.666 63.100 -0.001 0.000 0.894 39 P CB -0.255 31.448 31.700 0.004 0.000 0.791 40 E N -0.021 120.165 120.200 -0.024 0.000 2.463 40 E HA -0.058 4.292 4.350 0.000 0.000 0.201 40 E C 0.479 177.044 176.600 -0.059 0.000 1.045 40 E CA 0.709 57.087 56.400 -0.036 0.000 0.872 40 E CB -0.856 28.825 29.700 -0.031 0.000 0.797 40 E HN 0.182 nan 8.360 nan 0.000 0.538 41 S N 1.846 117.500 115.700 -0.078 0.000 2.626 41 S HA 0.154 4.624 4.470 0.000 0.000 0.257 41 S C 0.548 175.097 174.600 -0.086 0.000 1.288 41 S CA 0.246 58.376 58.200 -0.117 0.000 0.980 41 S CB 0.489 63.589 63.200 -0.166 0.000 0.975 41 S HN 0.504 nan 8.310 nan 0.000 0.577 42 D N -1.226 119.114 120.400 -0.100 0.000 2.825 42 D HA 0.097 4.737 4.640 0.000 0.000 0.294 42 D C -0.473 175.782 176.300 -0.075 0.000 1.651 42 D CA -0.218 53.740 54.000 -0.070 0.000 0.847 42 D CB -1.062 39.702 40.800 -0.060 0.000 1.389 42 D HN 0.282 nan 8.370 nan 0.000 0.426 43 L N 0.643 121.806 121.223 -0.100 0.000 2.399 43 L HA 0.320 4.660 4.340 0.000 0.000 0.266 43 L C 0.836 177.678 176.870 -0.046 0.000 1.114 43 L CA -0.706 54.079 54.840 -0.092 0.000 0.804 43 L CB 0.810 42.780 42.059 -0.149 0.000 1.146 43 L HN -0.038 nan 8.230 nan 0.000 0.451 44 N N 2.244 120.926 118.700 -0.030 0.000 2.482 44 N HA 0.047 4.787 4.740 0.000 0.000 0.242 44 N C 0.760 176.279 175.510 0.016 0.000 1.100 44 N CA 0.143 53.188 53.050 -0.008 0.000 0.946 44 N CB 0.736 39.215 38.487 -0.013 0.000 1.227 44 N HN 0.628 nan 8.380 nan 0.000 0.508 45 L N 2.704 123.950 121.223 0.039 0.000 2.351 45 L HA -0.174 4.166 4.340 0.000 0.000 0.220 45 L C 1.470 178.377 176.870 0.062 0.000 1.127 45 L CA 1.125 56.015 54.840 0.083 0.000 0.786 45 L CB -0.045 42.078 42.059 0.105 0.000 0.914 45 L HN 0.468 nan 8.230 nan 0.000 0.443 46 T N -0.331 114.244 114.554 0.035 0.000 2.962 46 T HA -0.102 4.248 4.350 0.000 0.000 0.270 46 T C 1.501 176.211 174.700 0.017 0.000 1.088 46 T CA 0.878 62.992 62.100 0.024 0.000 1.127 46 T CB -0.082 68.794 68.868 0.013 0.000 0.883 46 T HN 0.307 nan 8.240 nan 0.000 0.493 47 L N 0.954 122.186 121.223 0.015 0.000 2.653 47 L HA 0.250 4.590 4.340 0.000 0.000 0.231 47 L C -0.142 176.736 176.870 0.014 0.000 1.153 47 L CA -0.098 54.744 54.840 0.004 0.000 0.933 47 L CB 0.412 42.464 42.059 -0.012 0.000 1.175 47 L HN 0.012 nan 8.230 nan 0.000 0.473 48 V N 1.242 121.176 119.914 0.034 0.000 2.259 48 V HA 0.110 4.230 4.120 0.000 0.000 0.267 48 V C 0.331 176.419 176.094 -0.010 0.000 1.051 48 V CA -0.728 61.594 62.300 0.038 0.000 0.830 48 V CB 0.589 32.481 31.823 0.115 0.000 1.080 48 V HN 0.218 nan 8.190 nan 0.000 0.467 49 E N 4.728 124.924 120.200 -0.007 0.000 2.188 49 E HA -0.103 4.247 4.350 0.000 0.000 0.243 49 E C 1.025 177.545 176.600 -0.134 0.000 1.269 49 E CA 0.149 56.521 56.400 -0.047 0.000 0.979 49 E CB 0.161 29.840 29.700 -0.034 0.000 1.076 49 E HN 0.678 nan 8.360 nan 0.000 0.452 50 Q N 1.460 121.190 119.800 -0.117 0.000 2.112 50 Q HA -0.171 4.169 4.340 0.000 0.000 0.206 50 Q C -0.672 175.236 176.000 -0.152 0.000 0.987 50 Q CA 1.476 57.186 55.803 -0.154 0.000 0.858 50 Q CB -0.893 27.848 28.738 0.006 0.000 0.905 50 Q HN 0.372 nan 8.270 nan 0.000 0.420 51 P HA -0.192 nan 4.420 nan 0.000 0.215 51 P C 1.047 178.220 177.300 -0.212 0.000 1.157 51 P CA 1.383 64.383 63.100 -0.168 0.000 0.874 51 P CB 0.036 31.659 31.700 -0.128 0.000 0.790 52 Q N -0.953 118.699 119.800 -0.247 0.000 2.046 52 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 52 Q C 2.100 177.963 176.000 -0.229 0.000 0.975 52 Q CA 1.081 56.721 55.803 -0.271 0.000 0.836 52 Q CB -1.570 26.753 28.738 -0.692 0.000 0.896 52 Q HN 0.120 nan 8.270 nan 0.000 0.428 53 L N 0.321 121.424 121.223 -0.200 0.000 2.081 53 L HA -0.218 4.122 4.340 0.000 0.000 0.212 53 L C 1.767 178.398 176.870 -0.398 0.000 1.080 53 L CA 2.074 56.640 54.840 -0.457 0.000 0.754 53 L CB -0.947 40.601 42.059 -0.850 0.000 0.893 53 L HN 0.241 nan 8.230 nan 0.000 0.433 54 T N -1.335 113.112 114.554 -0.177 0.000 2.746 54 T HA -0.149 4.201 4.350 0.000 0.000 0.267 54 T C 1.921 176.501 174.700 -0.199 0.000 1.039 54 T CA 1.619 63.700 62.100 -0.031 0.000 1.142 54 T CB -0.345 68.360 68.868 -0.271 0.000 0.866 54 T HN 0.243 nan 8.240 nan 0.000 0.444 55 V N 1.636 121.426 119.914 -0.206 0.000 2.283 55 V HA -0.077 4.043 4.120 0.000 0.000 0.243 55 V C 2.935 179.009 176.094 -0.034 0.000 1.039 55 V CA 1.483 63.788 62.300 0.009 0.000 1.016 55 V CB -1.303 30.614 31.823 0.156 0.000 0.650 55 V HN 0.500 nan 8.190 nan 0.000 0.449 56 A N 0.230 122.872 122.820 -0.297 0.000 1.917 56 A HA -0.377 3.943 4.320 0.000 0.000 0.219 56 A C 2.007 179.357 177.584 -0.389 0.000 1.182 56 A CA 2.610 54.344 52.037 -0.505 0.000 0.633 56 A CB -0.874 17.239 19.000 -1.477 0.000 0.819 56 A HN 0.633 nan 8.150 nan 0.000 0.448 57 D N -1.387 118.849 120.400 -0.274 0.000 2.097 57 D HA -0.188 4.452 4.640 0.000 0.000 0.195 57 D C 2.167 178.384 176.300 -0.138 0.000 0.989 57 D CA 1.539 55.415 54.000 -0.208 0.000 0.827 57 D CB -0.031 40.922 40.800 0.257 0.000 0.966 57 D HN 0.294 nan 8.370 nan 0.000 0.456 58 R N 0.260 120.782 120.500 0.036 0.000 2.083 58 R HA -0.054 4.286 4.340 0.000 0.000 0.237 58 R C 2.270 178.573 176.300 0.005 0.000 1.137 58 R CA 1.200 57.374 56.100 0.122 0.000 0.951 58 R CB -0.729 29.821 30.300 0.417 0.000 0.851 58 R HN 0.323 nan 8.270 nan 0.000 0.434 59 I N 0.048 120.607 120.570 -0.018 0.000 2.091 59 I HA -0.374 3.796 4.170 0.000 0.000 0.239 59 I C 2.659 178.738 176.117 -0.063 0.000 1.061 59 I CA 1.844 63.129 61.300 -0.025 0.000 1.317 59 I CB -0.434 37.573 38.000 0.010 0.000 1.031 59 I HN 0.267 nan 8.210 nan 0.000 0.401 60 R N 0.978 121.344 120.500 -0.223 0.000 2.112 60 R HA -0.247 4.093 4.340 0.000 0.000 0.242 60 R C 2.509 178.673 176.300 -0.227 0.000 1.137 60 R CA 1.961 57.855 56.100 -0.342 0.000 0.944 60 R CB -0.212 29.638 30.300 -0.751 0.000 0.857 60 R HN 0.308 nan 8.270 nan 0.000 0.435 61 R N -0.407 119.970 120.500 -0.205 0.000 2.080 61 R HA -0.136 4.204 4.340 0.000 0.000 0.236 61 R C 2.376 178.664 176.300 -0.019 0.000 1.137 61 R CA 1.932 57.960 56.100 -0.120 0.000 0.943 61 R CB -0.563 29.685 30.300 -0.086 0.000 0.846 61 R HN 0.129 nan 8.270 nan 0.000 0.431 62 V N 0.900 120.821 119.914 0.011 0.000 2.287 62 V HA -0.272 3.848 4.120 0.000 0.000 0.248 62 V C 1.980 178.128 176.094 0.089 0.000 1.053 62 V CA 1.904 64.248 62.300 0.073 0.000 1.027 62 V CB -0.626 31.219 31.823 0.037 0.000 0.646 62 V HN 0.218 nan 8.190 nan 0.000 0.447 63 F N 0.473 120.392 119.950 -0.052 0.000 2.025 63 F HA -0.268 4.259 4.527 0.000 0.000 0.297 63 F C 2.166 177.947 175.800 -0.031 0.000 1.132 63 F CA 2.097 60.071 58.000 -0.044 0.000 1.191 63 F CB -0.427 38.509 39.000 -0.107 0.000 0.963 63 F HN 0.003 nan 8.300 nan 0.000 0.481 64 L N -0.985 120.316 121.223 0.130 0.000 1.990 64 L HA -0.307 4.033 4.340 0.000 0.000 0.213 64 L C 2.430 179.320 176.870 0.033 0.000 1.072 64 L CA 2.003 56.841 54.840 -0.003 0.000 0.755 64 L CB -1.291 40.623 42.059 -0.241 0.000 0.889 64 L HN 0.333 nan 8.230 nan 0.000 0.432 65 Y N 1.245 121.489 120.300 -0.093 0.000 2.053 65 Y HA -0.357 4.193 4.550 0.000 0.000 0.277 65 Y C 2.588 178.381 175.900 -0.178 0.000 1.159 65 Y CA 2.220 60.259 58.100 -0.101 0.000 1.125 65 Y CB -0.411 37.991 38.460 -0.096 0.000 0.969 65 Y HN 0.145 nan 8.280 nan 0.000 0.492 66 E N 0.101 120.066 120.200 -0.391 0.000 2.153 66 E HA -0.227 4.123 4.350 0.000 0.000 0.194 66 E C 2.123 178.217 176.600 -0.842 0.000 0.988 66 E CA 1.562 57.545 56.400 -0.695 0.000 0.811 66 E CB -0.833 28.602 29.700 -0.441 0.000 0.746 66 E HN 0.721 nan 8.360 nan 0.000 0.466 67 W N 1.207 122.092 121.300 -0.692 0.000 2.381 67 W HA -0.125 4.535 4.660 0.000 0.000 0.301 67 W C 1.279 177.552 176.519 -0.411 0.000 1.205 67 W CA 1.679 58.699 57.345 -0.542 0.000 1.285 67 W CB -0.626 28.611 29.460 -0.373 0.000 1.133 67 W HN 0.134 nan 8.180 nan 0.000 0.521 68 N N 0.291 118.956 118.700 -0.058 0.000 2.272 68 N HA -0.197 4.543 4.740 0.000 0.000 0.185 68 N C 1.684 177.024 175.510 -0.285 0.000 1.014 68 N CA 1.084 54.095 53.050 -0.066 0.000 0.870 68 N CB -0.163 38.344 38.487 0.033 0.000 0.975 68 N HN -0.011 nan 8.380 nan 0.000 0.433 69 K N 0.663 120.744 120.400 -0.530 0.000 2.152 69 K HA -0.114 4.206 4.320 0.000 0.000 0.206 69 K C 1.539 177.898 176.600 -0.401 0.000 1.048 69 K CA 1.134 57.099 56.287 -0.536 0.000 0.933 69 K CB -0.294 31.736 32.500 -0.783 0.000 0.721 69 K HN 0.359 nan 8.250 nan 0.000 0.447 70 F N 1.224 120.875 119.950 -0.499 0.000 2.164 70 F HA -0.131 4.396 4.527 0.000 0.000 0.287 70 F C 2.735 178.188 175.800 -0.578 0.000 1.086 70 F CA 0.517 58.109 58.000 -0.679 0.000 1.249 70 F CB -0.576 37.703 39.000 -1.201 0.000 1.059 70 F HN -0.012 nan 8.300 nan 0.000 0.490 71 S N -0.140 115.309 115.700 -0.419 0.000 2.462 71 S HA -0.216 4.254 4.470 0.000 0.000 0.243 71 S C 0.884 175.415 174.600 -0.114 0.000 1.003 71 S CA 0.834 58.882 58.200 -0.253 0.000 0.970 71 S CB -0.508 62.628 63.200 -0.106 0.000 0.762 71 S HN 0.293 nan 8.310 nan 0.000 0.510 72 K N 0.884 121.214 120.400 -0.116 0.000 3.069 72 K HA -0.194 4.126 4.320 0.000 0.000 0.267 72 K C 0.062 176.650 176.600 -0.019 0.000 1.082 72 K CA 1.552 57.800 56.287 -0.064 0.000 0.782 72 K CB -2.315 30.154 32.500 -0.050 0.000 1.230 72 K HN 1.031 nan 8.250 nan 0.000 0.488 73 Q N -2.477 117.327 119.800 0.007 0.000 2.869 73 Q HA 0.388 4.728 4.340 0.000 0.000 0.322 73 Q C -1.227 174.839 176.000 0.109 0.000 0.832 73 Q CA -1.130 54.706 55.803 0.055 0.000 0.791 73 Q CB 0.757 29.531 28.738 0.061 0.000 1.412 73 Q HN -0.118 nan 8.270 nan 0.000 0.483 74 E N 1.458 121.734 120.200 0.128 0.000 1.861 74 E HA 0.245 4.595 4.350 0.000 0.000 0.263 74 E C -0.840 175.895 176.600 0.225 0.000 1.137 74 E CA -0.039 56.467 56.400 0.177 0.000 0.944 74 E CB 0.892 30.681 29.700 0.148 0.000 1.092 74 E HN 0.437 nan 8.360 nan 0.000 0.420 75 S N 3.310 119.194 115.700 0.306 0.000 2.516 75 S HA 0.059 4.529 4.470 0.000 0.000 0.282 75 S C 0.504 175.343 174.600 0.398 0.000 1.286 75 S CA -0.272 58.146 58.200 0.365 0.000 1.066 75 S CB 0.643 64.153 63.200 0.515 0.000 0.884 75 S HN 0.146 nan 8.310 nan 0.000 0.491 76 K N 3.099 123.694 120.400 0.325 0.000 2.382 76 K HA 0.362 4.682 4.320 0.000 0.000 0.275 76 K C -0.110 176.755 176.600 0.442 0.000 1.009 76 K CA 0.118 56.583 56.287 0.296 0.000 0.970 76 K CB 0.087 32.773 32.500 0.311 0.000 0.934 76 K HN 0.609 nan 8.250 nan 0.000 0.479 77 F N -0.347 119.746 119.950 0.238 0.000 2.869 77 F HA 0.732 5.259 4.527 0.000 0.000 0.325 77 F C -1.453 174.443 175.800 0.159 0.000 1.184 77 F CA -1.743 56.350 58.000 0.155 0.000 0.951 77 F CB 1.225 40.280 39.000 0.091 0.000 1.421 77 F HN 0.269 nan 8.300 nan 0.000 0.501 78 F N 1.647 121.767 119.950 0.283 0.000 3.055 78 F HA 0.609 5.136 4.527 0.000 0.000 0.358 78 F C -2.144 173.812 175.800 0.259 0.000 1.262 78 F CA -0.681 57.416 58.000 0.162 0.000 1.172 78 F CB 1.198 40.108 39.000 -0.150 0.000 1.503 78 F HN 0.514 nan 8.300 nan 0.000 0.621 79 V N 5.698 125.630 119.914 0.029 0.000 2.435 79 V HA 0.518 4.638 4.120 0.000 0.000 0.290 79 V C -0.660 175.497 176.094 0.104 0.000 1.030 79 V CA -0.518 61.853 62.300 0.119 0.000 0.881 79 V CB 1.728 33.635 31.823 0.141 0.000 0.983 79 V HN 0.721 nan 8.190 nan 0.000 0.445 80 Q N 4.295 124.229 119.800 0.224 0.000 2.303 80 Q HA 0.427 4.767 4.340 0.000 0.000 0.267 80 Q C -1.476 174.784 176.000 0.434 0.000 1.011 80 Q CA -0.529 55.414 55.803 0.234 0.000 0.740 80 Q CB 1.568 30.399 28.738 0.154 0.000 1.250 80 Q HN 0.764 nan 8.270 nan 0.000 0.458 81 F N 3.734 123.870 119.950 0.311 0.000 2.472 81 F HA 0.274 4.801 4.527 0.000 0.000 0.364 81 F C -0.150 175.755 175.800 0.174 0.000 1.090 81 F CA -0.038 58.143 58.000 0.301 0.000 1.188 81 F CB 0.609 39.811 39.000 0.335 0.000 1.105 81 F HN 0.579 nan 8.300 nan 0.000 0.536 82 E N 5.261 125.453 120.200 -0.014 0.000 2.263 82 E HA 0.302 4.652 4.350 0.000 0.000 0.264 82 E C -1.263 175.003 176.600 -0.557 0.000 0.923 82 E CA -1.297 54.960 56.400 -0.239 0.000 0.802 82 E CB 2.497 32.166 29.700 -0.052 0.000 1.228 82 E HN 0.435 nan 8.360 nan 0.000 0.417 83 K N 1.047 121.120 120.400 -0.546 0.000 2.463 83 K HA 0.532 4.852 4.320 0.000 0.000 0.255 83 K C -0.830 175.424 176.600 -0.576 0.000 0.942 83 K CA -0.421 55.376 56.287 -0.816 0.000 0.814 83 K CB 1.462 33.453 32.500 -0.849 0.000 1.122 83 K HN 0.645 nan 8.250 nan 0.000 0.425 84 G N 0.574 109.048 108.800 -0.542 0.000 3.075 84 G HA2 0.184 4.144 3.960 0.000 0.000 0.253 84 G HA3 0.184 4.144 3.960 0.000 0.000 0.253 84 G C 0.687 175.435 174.900 -0.253 0.000 1.353 84 G CA -0.295 44.649 45.100 -0.259 0.000 1.051 84 G HN 0.609 nan 8.290 nan 0.000 0.553 85 S N -0.948 114.665 115.700 -0.146 0.000 2.382 85 S HA -0.128 4.342 4.470 0.000 0.000 0.228 85 S C 1.792 176.282 174.600 -0.183 0.000 1.027 85 S CA 2.012 60.126 58.200 -0.144 0.000 0.991 85 S CB -0.153 62.994 63.200 -0.089 0.000 0.823 85 S HN 0.524 nan 8.310 nan 0.000 0.469 86 E N 0.853 120.915 120.200 -0.229 0.000 2.035 86 E HA 0.226 4.576 4.350 0.000 0.000 0.191 86 E C -0.131 176.240 176.600 -0.382 0.000 0.966 86 E CA 0.758 56.895 56.400 -0.438 0.000 0.823 86 E CB 0.217 29.457 29.700 -0.767 0.000 0.791 86 E HN 0.770 nan 8.360 nan 0.000 0.459 87 Y N -3.404 116.918 120.300 0.036 0.000 2.713 87 Y HA 0.420 4.970 4.550 0.000 0.000 0.335 87 Y C -1.041 174.791 175.900 -0.114 0.000 1.222 87 Y CA -2.450 55.651 58.100 0.002 0.000 1.061 87 Y CB -0.291 38.452 38.460 0.472 0.000 1.314 87 Y HN -0.210 nan 8.280 nan 0.000 0.453 88 F N 1.960 121.985 119.950 0.125 0.000 2.553 88 F HA 0.429 4.956 4.527 0.000 0.000 0.356 88 F C 0.392 176.303 175.800 0.186 0.000 1.142 88 F CA 0.819 58.779 58.000 -0.067 0.000 1.322 88 F CB 0.177 39.215 39.000 0.063 0.000 1.126 88 F HN 0.677 nan 8.300 nan 0.000 0.599 89 H N 0.097 119.483 119.070 0.526 0.000 3.128 89 H HA 0.400 4.956 4.556 0.000 0.000 0.336 89 H C -1.363 174.284 175.328 0.532 0.000 1.026 89 H CA -1.119 55.221 56.048 0.487 0.000 1.376 89 H CB -0.291 29.690 29.762 0.364 0.000 1.882 89 H HN 0.553 nan 8.280 nan 0.000 0.479 90 L N 3.513 125.097 121.223 0.601 0.000 2.433 90 L HA 0.135 4.475 4.340 0.000 0.000 0.275 90 L C -0.136 176.937 176.870 0.338 0.000 1.128 90 L CA 0.022 55.137 54.840 0.459 0.000 0.875 90 L CB -0.060 42.095 42.059 0.160 0.000 1.171 90 L HN 0.687 nan 8.230 nan 0.000 0.463 91 H N 1.830 121.053 119.070 0.254 0.000 2.782 91 H HA 0.250 4.806 4.556 0.000 0.000 0.285 91 H C -0.232 175.148 175.328 0.087 0.000 1.093 91 H CA -0.020 56.129 56.048 0.168 0.000 1.410 91 H CB 0.695 30.594 29.762 0.228 0.000 1.439 91 H HN 0.452 nan 8.280 nan 0.000 0.469 92 T N 5.033 119.593 114.554 0.011 0.000 2.855 92 T HA 0.475 4.825 4.350 0.000 0.000 0.281 92 T C -0.100 174.588 174.700 -0.021 0.000 1.007 92 T CA -0.790 61.254 62.100 -0.093 0.000 1.009 92 T CB 0.935 69.522 68.868 -0.468 0.000 0.983 92 T HN 0.352 nan 8.240 nan 0.000 0.455 93 L N 3.609 124.864 121.223 0.054 0.000 2.427 93 L HA 0.526 4.866 4.340 0.000 0.000 0.264 93 L C -0.455 176.493 176.870 0.130 0.000 0.989 93 L CA -0.984 53.895 54.840 0.066 0.000 0.865 93 L CB 1.405 43.460 42.059 -0.007 0.000 1.209 93 L HN 0.471 nan 8.230 nan 0.000 0.430 94 V N 0.029 120.013 119.914 0.116 0.000 2.630 94 V HA 0.526 4.646 4.120 0.000 0.000 0.305 94 V C 0.000 176.301 176.094 0.345 0.000 1.046 94 V CA -0.936 61.420 62.300 0.094 0.000 0.934 94 V CB 1.685 33.078 31.823 -0.717 0.000 1.003 94 V HN 0.792 nan 8.190 nan 0.000 0.451 95 E N 1.104 121.510 120.200 0.344 0.000 2.360 95 E HA 0.176 4.526 4.350 0.000 0.000 0.269 95 E C 0.995 177.625 176.600 0.050 0.000 1.022 95 E CA 0.171 56.530 56.400 -0.068 0.000 0.887 95 E CB 1.317 30.897 29.700 -0.199 0.000 0.990 95 E HN 0.889 nan 8.360 nan 0.000 0.426 96 T N 0.576 114.966 114.554 -0.273 0.000 2.881 96 T HA -0.132 4.218 4.350 0.000 0.000 0.270 96 T C 0.825 175.526 174.700 0.001 0.000 1.068 96 T CA 0.609 62.517 62.100 -0.321 0.000 1.131 96 T CB -0.451 68.021 68.868 -0.659 0.000 0.871 96 T HN 0.379 nan 8.240 nan 0.000 0.479 97 S N 1.793 117.478 115.700 -0.027 0.000 3.361 97 S HA 0.345 4.815 4.470 0.000 0.000 0.396 97 S C 1.587 176.214 174.600 0.045 0.000 1.165 97 S CA 0.451 58.656 58.200 0.009 0.000 1.192 97 S CB -0.704 62.500 63.200 0.008 0.000 0.843 97 S HN 1.097 nan 8.310 nan 0.000 0.528 98 G N 2.657 111.465 108.800 0.013 0.000 2.278 98 G HA2 -0.183 3.777 3.960 0.000 0.000 0.210 98 G HA3 -0.183 3.777 3.960 0.000 0.000 0.210 98 G C -0.060 174.797 174.900 -0.071 0.000 1.000 98 G CA -0.419 44.657 45.100 -0.040 0.000 0.635 98 G HN 0.600 nan 8.290 nan 0.000 0.495 99 I N 3.148 123.728 120.570 0.016 0.000 2.405 99 I HA 0.405 4.575 4.170 0.000 0.000 0.280 99 I C 0.740 177.004 176.117 0.245 0.000 1.027 99 I CA -0.933 60.410 61.300 0.072 0.000 1.161 99 I CB 0.721 38.741 38.000 0.033 0.000 1.300 99 I HN 0.374 nan 8.210 nan 0.000 0.463 100 S N 2.993 118.787 115.700 0.156 0.000 2.488 100 S HA 0.050 4.520 4.470 0.000 0.000 0.278 100 S C 1.479 176.161 174.600 0.137 0.000 1.259 100 S CA -0.029 58.257 58.200 0.143 0.000 1.061 100 S CB 1.310 64.553 63.200 0.071 0.000 0.910 100 S HN 0.679 nan 8.310 nan 0.000 0.491 101 S N 3.474 119.293 115.700 0.197 0.000 2.434 101 S HA -0.341 4.129 4.470 0.000 0.000 0.250 101 S C 1.761 176.356 174.600 -0.008 0.000 1.102 101 S CA 2.249 60.505 58.200 0.093 0.000 1.104 101 S CB -0.722 62.551 63.200 0.122 0.000 0.957 101 S HN 0.855 nan 8.310 nan 0.000 0.456 102 M N 1.656 121.257 119.600 0.001 0.000 2.073 102 M HA -0.073 4.407 4.480 0.000 0.000 0.258 102 M C 1.869 178.119 176.300 -0.083 0.000 1.070 102 M CA 2.486 57.762 55.300 -0.039 0.000 1.103 102 M CB -0.710 31.869 32.600 -0.034 0.000 1.321 102 M HN 0.371 nan 8.290 nan 0.000 0.405 103 V N -1.744 118.115 119.914 -0.091 0.000 3.649 103 V HA 0.075 4.195 4.120 0.000 0.000 0.275 103 V C 2.000 177.980 176.094 -0.190 0.000 1.281 103 V CA 0.551 62.728 62.300 -0.204 0.000 1.143 103 V CB -1.300 30.336 31.823 -0.311 0.000 0.892 103 V HN 0.526 nan 8.190 nan 0.000 0.441 104 L N 3.226 124.402 121.223 -0.078 0.000 2.034 104 L HA -0.066 4.274 4.340 0.000 0.000 0.217 104 L C 2.388 179.225 176.870 -0.055 0.000 1.077 104 L CA 2.692 57.499 54.840 -0.056 0.000 0.769 104 L CB -1.407 40.489 42.059 -0.273 0.000 0.890 104 L HN 0.343 nan 8.230 nan 0.000 0.435 105 G N 0.014 108.747 108.800 -0.111 0.000 2.446 105 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 105 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 105 G C 1.468 176.284 174.900 -0.140 0.000 1.168 105 G CA 0.874 45.914 45.100 -0.099 0.000 0.771 105 G HN 0.594 nan 8.290 nan 0.000 0.551 106 R N -0.319 120.023 120.500 -0.262 0.000 2.328 106 R HA 0.012 4.352 4.340 0.000 0.000 0.207 106 R C 1.736 177.801 176.300 -0.391 0.000 1.056 106 R CA 0.891 56.793 56.100 -0.331 0.000 1.016 106 R CB -0.779 29.261 30.300 -0.433 0.000 0.872 106 R HN 0.554 nan 8.270 nan 0.000 0.471 107 Y N 0.491 120.619 120.300 -0.287 0.000 2.301 107 Y HA -0.020 4.530 4.550 0.000 0.000 0.295 107 Y C 2.579 178.437 175.900 -0.070 0.000 1.119 107 Y CA 0.423 58.261 58.100 -0.436 0.000 1.162 107 Y CB 0.286 38.359 38.460 -0.645 0.000 1.046 107 Y HN -0.207 nan 8.280 nan 0.000 0.538 108 V N -1.015 119.001 119.914 0.171 0.000 2.515 108 V HA -0.262 3.858 4.120 0.000 0.000 0.250 108 V C 2.172 178.320 176.094 0.089 0.000 1.058 108 V CA 1.907 64.318 62.300 0.185 0.000 1.064 108 V CB -0.556 31.382 31.823 0.193 0.000 0.675 108 V HN 0.304 nan 8.190 nan 0.000 0.461 109 S N -0.671 115.045 115.700 0.028 0.000 2.348 109 S HA -0.288 4.182 4.470 0.000 0.000 0.221 109 S C 2.017 176.637 174.600 0.034 0.000 1.033 109 S CA 1.729 59.929 58.200 0.000 0.000 1.010 109 S CB -0.288 62.890 63.200 -0.036 0.000 0.891 109 S HN 0.633 nan 8.310 nan 0.000 0.442 110 Q N 0.269 120.104 119.800 0.059 0.000 2.135 110 Q HA -0.094 4.246 4.340 0.000 0.000 0.204 110 Q C 2.100 178.166 176.000 0.111 0.000 0.981 110 Q CA 1.357 57.223 55.803 0.105 0.000 0.856 110 Q CB -0.309 28.545 28.738 0.193 0.000 0.902 110 Q HN 0.540 nan 8.270 nan 0.000 0.425 111 I N -0.014 120.631 120.570 0.125 0.000 2.142 111 I HA -0.318 3.852 4.170 0.000 0.000 0.240 111 I C 2.619 178.771 176.117 0.058 0.000 1.078 111 I CA 1.116 62.447 61.300 0.051 0.000 1.343 111 I CB -0.393 37.589 38.000 -0.029 0.000 1.046 111 I HN 0.211 nan 8.210 nan 0.000 0.405 112 R N 1.409 121.932 120.500 0.040 0.000 2.112 112 R HA -0.271 4.069 4.340 0.000 0.000 0.242 112 R C 2.325 178.695 176.300 0.116 0.000 1.137 112 R CA 2.239 58.332 56.100 -0.011 0.000 0.944 112 R CB -0.430 29.797 30.300 -0.121 0.000 0.857 112 R HN 0.390 nan 8.270 nan 0.000 0.435 113 A N 0.303 123.182 122.820 0.098 0.000 1.978 113 A HA -0.239 4.081 4.320 0.000 0.000 0.220 113 A C 2.047 179.689 177.584 0.096 0.000 1.170 113 A CA 1.697 53.801 52.037 0.113 0.000 0.636 113 A CB -0.495 18.551 19.000 0.075 0.000 0.810 113 A HN 0.493 nan 8.150 nan 0.000 0.448 114 Q N -0.088 119.755 119.800 0.072 0.000 2.083 114 Q HA -0.006 4.334 4.340 0.000 0.000 0.198 114 Q C 1.878 177.900 176.000 0.036 0.000 0.969 114 Q CA 1.474 57.303 55.803 0.043 0.000 0.838 114 Q CB -0.484 28.267 28.738 0.022 0.000 0.900 114 Q HN 0.654 nan 8.270 nan 0.000 0.436 115 L N -0.687 120.577 121.223 0.069 0.000 2.042 115 L HA -0.210 4.130 4.340 0.000 0.000 0.210 115 L C 2.239 179.089 176.870 -0.034 0.000 1.076 115 L CA 1.091 55.949 54.840 0.029 0.000 0.749 115 L CB -0.613 41.552 42.059 0.177 0.000 0.893 115 L HN 0.133 nan 8.230 nan 0.000 0.432 116 V N -0.078 119.922 119.914 0.145 0.000 2.261 116 V HA -0.318 3.802 4.120 0.000 0.000 0.246 116 V C 2.528 178.646 176.094 0.039 0.000 1.047 116 V CA 2.035 64.422 62.300 0.146 0.000 1.015 116 V CB -0.563 31.395 31.823 0.224 0.000 0.642 116 V HN 0.435 nan 8.190 nan 0.000 0.446 117 K N -0.319 120.097 120.400 0.027 0.000 2.097 117 K HA -0.135 4.185 4.320 0.000 0.000 0.206 117 K C 1.941 178.511 176.600 -0.050 0.000 1.049 117 K CA 1.574 57.858 56.287 -0.005 0.000 0.933 117 K CB -0.013 32.489 32.500 0.004 0.000 0.717 117 K HN 0.352 nan 8.250 nan 0.000 0.442 118 V N -0.117 119.752 119.914 -0.075 0.000 2.341 118 V HA -0.135 3.985 4.120 0.000 0.000 0.240 118 V C 2.191 178.168 176.094 -0.196 0.000 1.035 118 V CA 1.057 63.285 62.300 -0.119 0.000 1.033 118 V CB 0.086 31.851 31.823 -0.097 0.000 0.678 118 V HN 0.076 nan 8.190 nan 0.000 0.464 119 V N -0.683 119.068 119.914 -0.271 0.000 2.323 119 V HA -0.114 4.006 4.120 0.000 0.000 0.244 119 V C 1.708 177.631 176.094 -0.285 0.000 1.041 119 V CA 1.914 63.981 62.300 -0.388 0.000 1.025 119 V CB -0.561 30.860 31.823 -0.670 0.000 0.656 119 V HN 0.523 nan 8.190 nan 0.000 0.451 120 F N -0.474 119.388 119.950 -0.146 0.000 2.668 120 F HA 0.333 4.860 4.527 0.000 0.000 0.297 120 F C 0.750 176.381 175.800 -0.281 0.000 1.124 120 F CA -0.522 57.283 58.000 -0.326 0.000 1.353 120 F CB -0.327 38.478 39.000 -0.324 0.000 0.992 120 F HN 0.126 nan 8.300 nan 0.000 0.524 121 Q N 0.810 120.574 119.800 -0.060 0.000 2.437 121 Q HA -0.238 4.102 4.340 0.000 0.000 0.354 121 Q C 1.230 177.208 176.000 -0.036 0.000 1.402 121 Q CA 0.564 56.330 55.803 -0.063 0.000 1.020 121 Q CB -1.679 27.013 28.738 -0.077 0.000 1.220 121 Q HN 0.793 nan 8.270 nan 0.000 0.368 122 G N 0.274 109.069 108.800 -0.007 0.000 2.296 122 G HA2 -0.285 3.675 3.960 0.000 0.000 0.282 122 G HA3 -0.285 3.675 3.960 0.000 0.000 0.282 122 G C 0.106 175.006 174.900 -0.000 0.000 1.014 122 G CA 0.422 45.527 45.100 0.009 0.000 0.812 122 G HN 0.518 nan 8.290 nan 0.000 0.508 123 I N 0.191 120.755 120.570 -0.010 0.000 2.330 123 I HA 0.317 4.487 4.170 0.000 0.000 0.289 123 I C 0.395 176.465 176.117 -0.078 0.000 1.001 123 I CA -1.598 59.662 61.300 -0.068 0.000 1.193 123 I CB 1.427 39.337 38.000 -0.150 0.000 1.345 123 I HN 0.142 nan 8.210 nan 0.000 0.461 124 E N 8.917 129.079 120.200 -0.064 0.000 2.220 124 E HA 0.218 4.568 4.350 0.000 0.000 0.272 124 E C -2.342 174.124 176.600 -0.223 0.000 1.099 124 E CA -1.485 54.874 56.400 -0.069 0.000 0.907 124 E CB 0.481 30.186 29.700 0.010 0.000 1.022 124 E HN 0.252 nan 8.360 nan 0.000 0.428 125 P HA -0.063 nan 4.420 nan 0.000 0.261 125 P C -0.653 176.414 177.300 -0.388 0.000 1.183 125 P CA 0.193 62.919 63.100 -0.624 0.000 0.761 125 P CB 0.522 31.509 31.700 -1.189 0.000 0.785 126 Q N 2.881 122.508 119.800 -0.288 0.000 2.945 126 Q HA 0.188 4.528 4.340 0.000 0.000 0.323 126 Q C -0.323 175.556 176.000 -0.202 0.000 1.188 126 Q CA 0.239 55.923 55.803 -0.198 0.000 0.929 126 Q CB -0.587 28.042 28.738 -0.181 0.000 1.531 126 Q HN 0.397 nan 8.270 nan 0.000 0.444 127 I N 0.228 120.709 120.570 -0.148 0.000 2.498 127 I HA 0.145 4.315 4.170 0.000 0.000 0.290 127 I C 0.098 176.287 176.117 0.120 0.000 1.032 127 I CA -0.934 60.338 61.300 -0.047 0.000 1.073 127 I CB 1.546 39.503 38.000 -0.072 0.000 1.251 127 I HN -0.074 nan 8.210 nan 0.000 0.426 128 N N 5.894 124.678 118.700 0.140 0.000 2.434 128 N HA 0.051 4.791 4.740 0.000 0.000 0.268 128 N C -0.743 174.887 175.510 0.199 0.000 1.256 128 N CA 0.694 53.844 53.050 0.167 0.000 0.914 128 N CB -0.114 38.465 38.487 0.152 0.000 1.088 128 N HN 0.508 nan 8.380 nan 0.000 0.478 129 D N 1.676 122.191 120.400 0.193 0.000 2.746 129 D HA -0.198 4.442 4.640 0.000 0.000 0.241 129 D C 0.603 176.992 176.300 0.148 0.000 1.140 129 D CA 0.231 54.307 54.000 0.128 0.000 0.707 129 D CB -0.985 39.867 40.800 0.088 0.000 1.034 129 D HN 0.738 nan 8.370 nan 0.000 0.423 130 W N -0.676 120.646 121.300 0.036 0.000 3.077 130 W HA 0.268 4.928 4.660 0.000 0.000 0.245 130 W C -0.427 176.130 176.519 0.064 0.000 1.316 130 W CA 0.044 57.410 57.345 0.035 0.000 1.537 130 W CB -0.148 29.340 29.460 0.046 0.000 1.131 130 W HN 0.025 nan 8.180 nan 0.000 0.695 131 V N 1.821 121.502 119.914 -0.388 0.000 2.568 131 V HA 0.624 4.744 4.120 0.000 0.000 0.276 131 V C -0.223 175.748 176.094 -0.206 0.000 1.002 131 V CA -0.861 61.206 62.300 -0.389 0.000 0.879 131 V CB 0.360 31.782 31.823 -0.668 0.000 1.040 131 V HN 0.112 nan 8.190 nan 0.000 0.457 132 A N 5.510 128.259 122.820 -0.118 0.000 2.371 132 A HA 0.913 5.234 4.320 0.000 0.000 0.311 132 A C -0.666 176.874 177.584 -0.073 0.000 1.068 132 A CA -0.588 51.402 52.037 -0.079 0.000 0.744 132 A CB 1.171 20.143 19.000 -0.047 0.000 1.239 132 A HN 0.711 nan 8.150 nan 0.000 0.435 133 I N 1.851 122.388 120.570 -0.055 0.000 2.474 133 I HA 0.181 4.351 4.170 0.000 0.000 0.287 133 I C 0.380 176.465 176.117 -0.054 0.000 1.048 133 I CA -0.109 61.162 61.300 -0.048 0.000 1.383 133 I CB 1.555 39.527 38.000 -0.045 0.000 1.412 133 I HN 0.606 nan 8.210 nan 0.000 0.531 134 T N 6.471 120.991 114.554 -0.057 0.000 2.814 134 T HA 0.207 4.557 4.350 0.000 0.000 0.297 134 T C 0.044 174.721 174.700 -0.038 0.000 0.956 134 T CA -0.605 61.461 62.100 -0.057 0.000 1.123 134 T CB 0.356 69.176 68.868 -0.080 0.000 0.902 134 T HN 0.312 nan 8.240 nan 0.000 0.528 135 K N 2.336 122.717 120.400 -0.032 0.000 2.208 135 K HA 0.418 4.738 4.320 0.000 0.000 0.247 135 K C 0.702 177.293 176.600 -0.015 0.000 0.953 135 K CA -1.056 55.220 56.287 -0.019 0.000 0.837 135 K CB 1.611 34.102 32.500 -0.017 0.000 1.131 135 K HN 0.234 nan 8.250 nan 0.000 0.431 136 V N 0.854 120.765 119.914 -0.005 0.000 3.510 136 V HA -0.120 4.000 4.120 0.000 0.000 0.270 136 V C -0.090 176.006 176.094 0.003 0.000 1.201 136 V CA 0.565 62.864 62.300 -0.001 0.000 1.166 136 V CB -1.692 30.137 31.823 0.009 0.000 0.825 136 V HN 0.945 nan 8.190 nan 0.000 0.484 137 K N -2.141 118.259 120.400 0.001 0.000 3.102 137 K HA 0.125 4.445 4.320 0.000 0.000 0.359 137 K C -0.915 175.687 176.600 0.003 0.000 1.208 137 K CA -0.730 55.560 56.287 0.005 0.000 0.955 137 K CB -0.119 32.387 32.500 0.009 0.000 1.311 137 K HN -0.107 nan 8.250 nan 0.000 0.405 138 K N 1.392 121.794 120.400 0.004 0.000 2.405 138 K HA 0.204 4.524 4.320 0.000 0.000 0.273 138 K C 1.058 177.659 176.600 0.001 0.000 1.116 138 K CA 1.951 58.239 56.287 0.002 0.000 1.155 138 K CB -0.337 32.166 32.500 0.005 0.000 0.858 138 K HN 0.984 nan 8.250 nan 0.000 0.477 139 G N 2.173 110.972 108.800 -0.002 0.000 2.199 139 G HA2 -0.243 3.717 3.960 0.000 0.000 0.254 139 G HA3 -0.243 3.717 3.960 0.000 0.000 0.254 139 G C 0.520 175.419 174.900 -0.002 0.000 0.982 139 G CA -0.175 44.923 45.100 -0.003 0.000 0.632 139 G HN 0.851 nan 8.290 nan 0.000 0.529 140 G N 0.013 108.812 108.800 -0.000 0.000 2.563 140 G HA2 0.734 4.694 3.960 0.000 0.000 0.283 140 G HA3 0.734 4.694 3.960 0.000 0.000 0.283 140 G C 0.605 175.506 174.900 0.001 0.000 1.309 140 G CA 0.425 45.526 45.100 0.003 0.000 1.022 140 G HN 1.501 nan 8.290 nan 0.000 0.501 141 A N -0.291 122.534 122.820 0.008 0.000 2.332 141 A HA 0.434 4.754 4.320 0.000 0.000 0.258 141 A C 0.353 177.946 177.584 0.015 0.000 1.087 141 A CA -0.570 51.475 52.037 0.014 0.000 0.802 141 A CB 0.096 19.113 19.000 0.028 0.000 1.042 141 A HN 0.569 nan 8.150 nan 0.000 0.489 142 N N 1.574 120.282 118.700 0.013 0.000 2.418 142 N HA 0.035 4.775 4.740 0.000 0.000 0.277 142 N C -0.048 175.506 175.510 0.074 0.000 1.317 142 N CA 0.551 53.606 53.050 0.008 0.000 0.922 142 N CB 0.192 38.644 38.487 -0.059 0.000 1.194 142 N HN 0.625 nan 8.380 nan 0.000 0.485 143 K N 1.785 122.209 120.400 0.041 0.000 2.453 143 K HA 0.065 4.385 4.320 0.000 0.000 0.280 143 K C -0.720 175.935 176.600 0.090 0.000 1.045 143 K CA 0.060 56.366 56.287 0.033 0.000 1.059 143 K CB 0.342 32.820 32.500 -0.036 0.000 0.901 143 K HN 0.269 nan 8.250 nan 0.000 0.475 144 V N 6.939 126.904 119.914 0.084 0.000 2.376 144 V HA 0.390 4.510 4.120 0.000 0.000 0.287 144 V C -0.568 175.530 176.094 0.007 0.000 1.015 144 V CA -0.599 61.748 62.300 0.077 0.000 0.834 144 V CB 1.336 33.203 31.823 0.074 0.000 1.001 144 V HN 0.588 nan 8.190 nan 0.000 0.428 145 V N 4.118 124.022 119.914 -0.017 0.000 3.193 145 V HA 0.785 4.905 4.120 0.000 0.000 0.320 145 V C -0.248 175.937 176.094 0.152 0.000 1.112 145 V CA -0.548 61.759 62.300 0.012 0.000 1.026 145 V CB 1.936 33.672 31.823 -0.146 0.000 1.128 145 V HN 0.878 nan 8.190 nan 0.000 0.452 146 D N 0.010 120.528 120.400 0.196 0.000 2.442 146 D HA 0.319 4.959 4.640 0.000 0.000 0.254 146 D C 1.019 177.515 176.300 0.326 0.000 1.069 146 D CA 0.023 54.184 54.000 0.269 0.000 1.017 146 D CB 1.661 42.564 40.800 0.171 0.000 1.172 146 D HN 0.466 nan 8.370 nan 0.000 0.561 147 S N 0.207 116.132 115.700 0.376 0.000 2.393 147 S HA -0.214 4.256 4.470 0.000 0.000 0.234 147 S C 2.053 176.656 174.600 0.005 0.000 1.064 147 S CA 1.763 60.071 58.200 0.179 0.000 1.088 147 S CB -1.093 62.247 63.200 0.232 0.000 0.939 147 S HN 0.810 nan 8.310 nan 0.000 0.448 148 G N 0.106 108.963 108.800 0.095 0.000 2.517 148 G HA2 -0.317 3.643 3.960 0.000 0.000 0.222 148 G HA3 -0.317 3.643 3.960 0.000 0.000 0.222 148 G C 1.122 175.939 174.900 -0.139 0.000 1.109 148 G CA 1.183 46.283 45.100 0.001 0.000 0.746 148 G HN 0.601 nan 8.290 nan 0.000 0.576 149 Y N 1.260 121.499 120.300 -0.102 0.000 2.207 149 Y HA -0.130 4.420 4.550 0.000 0.000 0.287 149 Y C 2.539 178.326 175.900 -0.188 0.000 1.156 149 Y CA 1.250 59.315 58.100 -0.058 0.000 1.182 149 Y CB -0.145 38.289 38.460 -0.043 0.000 0.979 149 Y HN 0.245 nan 8.280 nan 0.000 0.521 150 I N 1.319 121.645 120.570 -0.405 0.000 2.069 150 I HA -0.279 3.891 4.170 0.000 0.000 0.237 150 I C -0.347 175.407 176.117 -0.604 0.000 1.053 150 I CA 1.829 62.709 61.300 -0.700 0.000 1.311 150 I CB -1.834 35.405 38.000 -1.268 0.000 1.030 150 I HN 0.180 nan 8.210 nan 0.000 0.398 151 P HA -0.100 nan 4.420 nan 0.000 0.223 151 P C 1.232 178.190 177.300 -0.570 0.000 1.151 151 P CA 1.708 64.548 63.100 -0.433 0.000 0.787 151 P CB 0.083 31.585 31.700 -0.330 0.000 0.788 152 A N -1.075 121.283 122.820 -0.771 0.000 1.897 152 A HA -0.098 4.222 4.320 0.000 0.000 0.215 152 A C 1.573 178.831 177.584 -0.544 0.000 1.181 152 A CA 1.234 52.902 52.037 -0.614 0.000 0.620 152 A CB -1.121 17.645 19.000 -0.391 0.000 0.821 152 A HN 0.161 nan 8.150 nan 0.000 0.443 153 Y N -2.069 117.935 120.300 -0.494 0.000 2.441 153 Y HA 0.355 4.905 4.550 0.000 0.000 0.266 153 Y C 1.746 177.433 175.900 -0.356 0.000 1.093 153 Y CA -0.186 57.666 58.100 -0.414 0.000 1.246 153 Y CB 0.321 38.450 38.460 -0.552 0.000 1.262 153 Y HN 0.081 nan 8.280 nan 0.000 0.518 154 L N -0.892 120.181 121.223 -0.250 0.000 2.221 154 L HA -0.001 4.339 4.340 0.000 0.000 0.202 154 L C 1.890 178.713 176.870 -0.078 0.000 1.074 154 L CA 0.672 55.431 54.840 -0.136 0.000 0.795 154 L CB -0.386 41.635 42.059 -0.064 0.000 0.960 154 L HN 0.159 nan 8.230 nan 0.000 0.458 155 L N 0.215 121.361 121.223 -0.128 0.000 2.046 155 L HA -0.131 4.209 4.340 0.000 0.000 0.208 155 L C -0.242 176.592 176.870 -0.059 0.000 1.077 155 L CA 1.314 56.116 54.840 -0.063 0.000 0.747 155 L CB -1.718 40.297 42.059 -0.073 0.000 0.896 155 L HN 0.180 nan 8.230 nan 0.000 0.432 156 P HA -0.157 nan 4.420 nan 0.000 0.222 156 P C 0.006 177.270 177.300 -0.060 0.000 1.142 156 P CA 1.126 64.183 63.100 -0.072 0.000 0.788 156 P CB -0.061 31.583 31.700 -0.094 0.000 0.767 157 K N 0.494 120.859 120.400 -0.059 0.000 2.436 157 K HA 0.209 4.529 4.320 0.000 0.000 0.275 157 K C 0.225 176.792 176.600 -0.055 0.000 0.999 157 K CA 0.012 56.265 56.287 -0.057 0.000 0.980 157 K CB 0.413 32.877 32.500 -0.061 0.000 0.919 157 K HN -0.046 nan 8.250 nan 0.000 0.484 158 V N -0.807 119.072 119.914 -0.058 0.000 2.925 158 V HA 0.341 4.461 4.120 0.000 0.000 0.311 158 V C -0.114 175.941 176.094 -0.065 0.000 1.104 158 V CA -1.316 60.949 62.300 -0.059 0.000 0.954 158 V CB 1.683 33.476 31.823 -0.051 0.000 1.022 158 V HN 0.695 nan 8.190 nan 0.000 0.427 159 Q N 3.344 123.105 119.800 -0.065 0.000 2.394 159 Q HA 0.133 4.473 4.340 0.000 0.000 0.303 159 Q C -1.315 174.647 176.000 -0.064 0.000 1.117 159 Q CA -0.146 55.618 55.803 -0.066 0.000 0.966 159 Q CB 0.670 29.375 28.738 -0.055 0.000 1.275 159 Q HN 0.763 nan 8.270 nan 0.000 0.429 160 P HA -0.144 nan 4.420 nan 0.000 0.231 160 P C 0.751 177.978 177.300 -0.121 0.000 1.168 160 P CA 0.908 63.957 63.100 -0.086 0.000 0.779 160 P CB 0.245 31.892 31.700 -0.088 0.000 0.844 161 E N -0.118 120.009 120.200 -0.122 0.000 2.114 161 E HA -0.174 4.176 4.350 0.000 0.000 0.199 161 E C 0.665 177.178 176.600 -0.146 0.000 1.008 161 E CA 0.511 56.824 56.400 -0.145 0.000 0.810 161 E CB -0.294 29.343 29.700 -0.105 0.000 0.739 161 E HN 0.108 nan 8.360 nan 0.000 0.456 162 L N 0.820 121.979 121.223 -0.106 0.000 2.349 162 L HA 0.060 4.400 4.340 0.000 0.000 0.275 162 L C 0.430 177.249 176.870 -0.085 0.000 1.115 162 L CA 0.349 55.135 54.840 -0.091 0.000 0.820 162 L CB 1.510 43.524 42.059 -0.075 0.000 1.135 162 L HN 0.043 nan 8.230 nan 0.000 0.445 163 Q N 4.185 123.948 119.800 -0.062 0.000 2.471 163 Q HA 0.190 4.530 4.340 0.000 0.000 0.259 163 Q C -0.376 175.728 176.000 0.173 0.000 0.850 163 Q CA 0.462 56.268 55.803 0.004 0.000 0.981 163 Q CB 1.318 29.978 28.738 -0.130 0.000 1.180 163 Q HN 0.776 nan 8.270 nan 0.000 0.571 164 W N -1.106 120.086 121.300 -0.180 0.000 2.791 164 W HA 0.545 5.205 4.660 0.000 0.000 0.419 164 W C -1.819 174.435 176.519 -0.441 0.000 1.082 164 W CA -0.115 56.996 57.345 -0.390 0.000 1.154 164 W CB 1.025 30.110 29.460 -0.624 0.000 1.472 164 W HN -0.143 nan 8.180 nan 0.000 0.584 165 A N 1.112 123.552 122.820 -0.633 0.000 2.601 165 A HA 0.818 5.138 4.320 0.000 0.000 0.291 165 A C -2.147 175.118 177.584 -0.532 0.000 1.075 165 A CA -0.628 51.132 52.037 -0.463 0.000 0.671 165 A CB 1.438 20.224 19.000 -0.356 0.000 1.277 165 A HN 0.526 nan 8.150 nan 0.000 0.417 166 W N -0.723 120.509 121.300 -0.113 0.000 3.047 166 W HA 0.758 5.418 4.660 0.000 0.000 0.341 166 W C -0.428 176.052 176.519 -0.066 0.000 1.225 166 W CA 0.047 57.434 57.345 0.070 0.000 1.150 166 W CB 2.008 31.627 29.460 0.265 0.000 1.470 166 W HN 1.196 nan 8.180 nan 0.000 0.578 167 T N 1.140 115.845 114.554 0.251 0.000 3.542 167 T HA -0.035 4.315 4.350 0.000 0.000 0.433 167 T C -0.422 174.142 174.700 -0.226 0.000 1.572 167 T CA -0.480 61.545 62.100 -0.126 0.000 1.107 167 T CB -0.193 68.762 68.868 0.144 0.000 1.511 167 T HN 0.491 nan 8.240 nan 0.000 0.456 168 N N 4.096 122.425 118.700 -0.617 0.000 2.268 168 N HA 0.201 4.941 4.740 0.000 0.000 0.204 168 N C 0.218 175.656 175.510 -0.120 0.000 1.124 168 N CA -0.297 52.581 53.050 -0.287 0.000 0.838 168 N CB 0.204 38.514 38.487 -0.294 0.000 0.994 168 N HN 0.559 nan 8.380 nan 0.000 0.489 169 L N 1.316 122.501 121.223 -0.065 0.000 2.282 169 L HA 0.184 4.524 4.340 0.000 0.000 0.287 169 L C 0.253 177.198 176.870 0.125 0.000 1.075 169 L CA -0.305 54.580 54.840 0.074 0.000 0.839 169 L CB 0.585 42.720 42.059 0.126 0.000 1.219 169 L HN -0.003 nan 8.230 nan 0.000 0.434 170 D N 2.147 122.597 120.400 0.083 0.000 2.157 170 D HA -0.311 4.329 4.640 0.000 0.000 0.191 170 D C 1.387 177.712 176.300 0.041 0.000 1.004 170 D CA 1.569 55.604 54.000 0.059 0.000 0.854 170 D CB 0.197 41.020 40.800 0.038 0.000 0.936 170 D HN 0.663 nan 8.370 nan 0.000 0.446 171 E N -0.615 119.605 120.200 0.033 0.000 2.339 171 E HA -0.212 4.138 4.350 0.000 0.000 0.201 171 E C 0.559 176.933 176.600 -0.378 0.000 1.015 171 E CA 0.988 57.295 56.400 -0.154 0.000 0.841 171 E CB 0.060 29.659 29.700 -0.167 0.000 0.754 171 E HN 0.453 nan 8.360 nan 0.000 0.508 172 Y N -1.500 118.800 120.300 0.000 0.000 2.675 172 Y HA 0.261 4.811 4.550 0.000 0.000 0.248 172 Y C 1.325 177.264 175.900 0.064 0.000 1.161 172 Y CA -0.535 57.574 58.100 0.015 0.000 1.203 172 Y CB 0.533 38.983 38.460 -0.016 0.000 1.262 172 Y HN -0.167 nan 8.280 nan 0.000 0.544 173 K N 0.184 120.673 120.400 0.148 0.000 2.218 173 K HA -0.123 4.197 4.320 0.000 0.000 0.205 173 K C 1.227 177.861 176.600 0.057 0.000 1.046 173 K CA 1.181 57.529 56.287 0.102 0.000 0.933 173 K CB 0.032 32.570 32.500 0.064 0.000 0.728 173 K HN 0.253 nan 8.250 nan 0.000 0.454 174 L N -0.737 120.504 121.223 0.030 0.000 2.354 174 L HA 0.084 4.424 4.340 0.000 0.000 0.212 174 L C 2.246 179.113 176.870 -0.005 0.000 1.091 174 L CA 0.921 55.758 54.840 -0.005 0.000 0.828 174 L CB -1.099 40.947 42.059 -0.023 0.000 0.973 174 L HN 0.054 nan 8.230 nan 0.000 0.461 175 A N 0.284 123.129 122.820 0.041 0.000 2.121 175 A HA 0.015 4.335 4.320 0.000 0.000 0.218 175 A C 2.526 180.152 177.584 0.070 0.000 1.154 175 A CA 1.223 53.297 52.037 0.062 0.000 0.679 175 A CB -0.289 18.794 19.000 0.139 0.000 0.795 175 A HN 0.330 nan 8.150 nan 0.000 0.458 176 A N 0.236 123.102 122.820 0.077 0.000 1.852 176 A HA -0.119 4.201 4.320 0.000 0.000 0.217 176 A C 1.601 179.074 177.584 -0.185 0.000 1.215 176 A CA 1.738 53.766 52.037 -0.014 0.000 0.641 176 A CB -0.593 18.365 19.000 -0.071 0.000 0.838 176 A HN 0.543 nan 8.150 nan 0.000 0.450 177 L N -0.675 120.393 121.223 -0.258 0.000 3.017 177 L HA 0.265 4.605 4.340 0.000 0.000 0.255 177 L C 0.037 176.763 176.870 -0.240 0.000 1.247 177 L CA -0.247 54.367 54.840 -0.377 0.000 1.038 177 L CB -0.097 41.605 42.059 -0.594 0.000 1.380 177 L HN 0.356 nan 8.230 nan 0.000 0.548 178 N N 0.838 119.451 118.700 -0.145 0.000 2.573 178 N HA 0.253 4.993 4.740 0.000 0.000 0.262 178 N C 0.776 176.242 175.510 -0.075 0.000 1.029 178 N CA -0.245 52.743 53.050 -0.103 0.000 0.882 178 N CB 1.662 40.102 38.487 -0.077 0.000 1.204 178 N HN 0.179 nan 8.380 nan 0.000 0.519 179 L N 1.579 122.755 121.223 -0.078 0.000 2.129 179 L HA -0.198 4.142 4.340 0.000 0.000 0.212 179 L C 2.152 178.995 176.870 -0.045 0.000 1.087 179 L CA 1.231 56.035 54.840 -0.059 0.000 0.757 179 L CB -0.058 41.966 42.059 -0.060 0.000 0.896 179 L HN 0.536 nan 8.230 nan 0.000 0.434 180 E N 0.672 120.845 120.200 -0.045 0.000 2.028 180 E HA -0.254 4.096 4.350 0.000 0.000 0.190 180 E C 1.964 178.544 176.600 -0.034 0.000 0.984 180 E CA 1.434 57.812 56.400 -0.037 0.000 0.800 180 E CB -0.048 29.631 29.700 -0.036 0.000 0.758 180 E HN 0.333 nan 8.360 nan 0.000 0.448 181 E N 0.537 120.715 120.200 -0.036 0.000 2.130 181 E HA -0.206 4.144 4.350 0.000 0.000 0.196 181 E C 2.032 178.615 176.600 -0.028 0.000 0.998 181 E CA 1.529 57.908 56.400 -0.035 0.000 0.806 181 E CB -0.082 29.596 29.700 -0.036 0.000 0.738 181 E HN 0.197 nan 8.360 nan 0.000 0.459 182 R N 0.234 120.722 120.500 -0.021 0.000 2.109 182 R HA -0.155 4.185 4.340 0.000 0.000 0.227 182 R C 2.538 178.830 176.300 -0.015 0.000 1.132 182 R CA 1.769 57.863 56.100 -0.009 0.000 0.907 182 R CB -0.595 29.698 30.300 -0.013 0.000 0.825 182 R HN 0.130 nan 8.270 nan 0.000 0.432 183 K N 0.792 121.179 120.400 -0.021 0.000 2.207 183 K HA -0.289 4.031 4.320 0.000 0.000 0.208 183 K C 2.209 178.802 176.600 -0.012 0.000 1.046 183 K CA 1.858 58.134 56.287 -0.018 0.000 0.929 183 K CB -0.108 32.379 32.500 -0.022 0.000 0.720 183 K HN 0.089 nan 8.250 nan 0.000 0.463 184 R N 0.395 120.885 120.500 -0.017 0.000 2.064 184 R HA -0.099 4.241 4.340 0.000 0.000 0.228 184 R C 2.376 178.672 176.300 -0.007 0.000 1.144 184 R CA 1.695 57.785 56.100 -0.016 0.000 0.932 184 R CB -0.349 29.935 30.300 -0.027 0.000 0.833 184 R HN 0.196 nan 8.270 nan 0.000 0.429 185 L N 0.567 121.781 121.223 -0.016 0.000 2.079 185 L HA -0.179 4.161 4.340 0.000 0.000 0.210 185 L C 2.482 179.384 176.870 0.054 0.000 1.081 185 L CA 0.925 55.761 54.840 -0.005 0.000 0.752 185 L CB -0.376 41.653 42.059 -0.051 0.000 0.896 185 L HN 0.124 nan 8.230 nan 0.000 0.433 186 V N 0.009 119.945 119.914 0.037 0.000 2.392 186 V HA -0.314 3.806 4.120 0.000 0.000 0.249 186 V C 2.682 178.837 176.094 0.101 0.000 1.059 186 V CA 1.860 64.195 62.300 0.058 0.000 1.051 186 V CB -0.858 30.969 31.823 0.007 0.000 0.658 186 V HN 0.501 nan 8.190 nan 0.000 0.455 187 A N -0.831 122.022 122.820 0.053 0.000 1.854 187 A HA -0.253 4.067 4.320 0.000 0.000 0.214 187 A C 2.250 179.861 177.584 0.044 0.000 1.192 187 A CA 1.736 53.795 52.037 0.035 0.000 0.611 187 A CB -0.617 18.389 19.000 0.009 0.000 0.832 187 A HN 0.540 nan 8.150 nan 0.000 0.442 188 Q N -1.480 118.348 119.800 0.047 0.000 2.133 188 Q HA -0.262 4.078 4.340 0.000 0.000 0.208 188 Q C 1.851 177.892 176.000 0.069 0.000 0.991 188 Q CA 2.288 58.116 55.803 0.041 0.000 0.867 188 Q CB -0.340 28.421 28.738 0.037 0.000 0.911 188 Q HN 0.635 nan 8.270 nan 0.000 0.417 189 F N 0.940 120.877 119.950 -0.022 0.000 2.046 189 F HA -0.210 4.317 4.527 0.000 0.000 0.297 189 F C 1.757 177.545 175.800 -0.020 0.000 1.123 189 F CA 1.645 59.637 58.000 -0.014 0.000 1.199 189 F CB -0.424 38.569 39.000 -0.012 0.000 0.972 189 F HN 0.077 nan 8.300 nan 0.000 0.474 190 L N -0.168 120.978 121.223 -0.128 0.000 2.349 190 L HA -0.187 4.153 4.340 0.000 0.000 0.220 190 L C 2.539 179.289 176.870 -0.199 0.000 1.130 190 L CA 0.842 55.551 54.840 -0.218 0.000 0.791 190 L CB -1.236 40.794 42.059 -0.048 0.000 0.918 190 L HN 0.320 nan 8.230 nan 0.000 0.444 191 A N 0.838 123.574 122.820 -0.141 0.000 1.850 191 A HA -0.105 4.215 4.320 0.000 0.000 0.212 191 A C 1.540 179.048 177.584 -0.126 0.000 1.208 191 A CA 0.475 52.450 52.037 -0.103 0.000 0.609 191 A CB -0.412 18.554 19.000 -0.057 0.000 0.860 191 A HN 0.517 nan 8.150 nan 0.000 0.448 192 E N 1.235 121.357 120.200 -0.129 0.000 2.778 192 E HA 0.270 4.620 4.350 0.000 0.000 0.318 192 E C -0.175 176.322 176.600 -0.173 0.000 1.309 192 E CA 0.399 56.731 56.400 -0.113 0.000 1.419 192 E CB -0.731 28.934 29.700 -0.058 0.000 1.150 192 E HN 0.428 nan 8.360 nan 0.000 0.492 193 S N 0.000 115.593 115.700 -0.178 0.000 2.498 193 S HA 0.000 4.470 4.470 0.000 0.000 0.327 193 S CA 0.000 58.092 58.200 -0.180 0.000 1.107 193 S CB 0.000 63.002 63.200 -0.330 0.000 0.593 193 S HN 0.000 nan 8.310 nan 0.000 0.517