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 1vi8_1_C DATA FIRST_RESID 0 DATA SEQUENCE SLIWKRKITL EALNAMGEGN MVGFLDIRFE HIGDDTLEAT MPVDSRTKQP DATA SEQUENCE FGLLHGGASV VLAESIGSVA GYLCTEGEQK VVGLEINANH VRSAREGRVR DATA SEQUENCE GVCKPLHLGS RHQVWQIEIF DEKGRLCCSS RLTTAILE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.529 174.600 -0.118 0.000 1.055 0 S CA 0.000 58.153 58.200 -0.079 0.000 1.107 0 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 1 L N 4.240 125.394 121.223 -0.114 0.000 2.257 1 L HA 0.659 4.999 4.340 -0.000 0.000 0.290 1 L C 0.830 177.555 176.870 -0.242 0.000 1.044 1 L CA -0.638 54.110 54.840 -0.152 0.000 0.810 1 L CB 0.749 42.781 42.059 -0.044 0.000 1.193 1 L HN 0.479 nan 8.230 nan 0.000 0.425 2 I N 0.625 120.898 120.570 -0.495 0.000 3.265 2 I HA 0.177 4.347 4.170 -0.000 0.000 0.282 2 I C 0.095 176.009 176.117 -0.338 0.000 1.207 2 I CA -0.449 60.563 61.300 -0.480 0.000 1.449 2 I CB -0.287 37.341 38.000 -0.620 0.000 1.121 2 I HN 0.441 nan 8.210 nan 0.000 0.442 3 W N 3.498 124.810 121.300 0.019 0.000 2.295 3 W HA 0.163 4.823 4.660 -0.000 0.000 0.335 3 W C 1.033 177.535 176.519 -0.029 0.000 1.351 3 W CA -0.598 56.746 57.345 -0.002 0.000 1.273 3 W CB 0.281 29.731 29.460 -0.016 0.000 1.214 3 W HN -0.048 nan 8.180 nan 0.000 0.563 4 K N 2.534 123.042 120.400 0.181 0.000 2.374 4 K HA 0.190 4.510 4.320 -0.000 0.000 0.202 4 K C 0.245 176.859 176.600 0.023 0.000 1.040 4 K CA 0.041 56.365 56.287 0.062 0.000 1.085 4 K CB 0.548 33.055 32.500 0.011 0.000 0.873 4 K HN 0.403 nan 8.250 nan 0.000 0.539 5 R N 1.472 121.991 120.500 0.032 0.000 2.502 5 R HA 0.222 4.562 4.340 -0.000 0.000 0.300 5 R C -0.901 175.384 176.300 -0.026 0.000 0.984 5 R CA -0.806 55.269 56.100 -0.041 0.000 0.882 5 R CB 1.811 32.017 30.300 -0.157 0.000 1.180 5 R HN -0.207 nan 8.270 nan 0.000 0.444 6 K N 2.675 123.057 120.400 -0.029 0.000 2.218 6 K HA 0.393 4.713 4.320 -0.000 0.000 0.276 6 K C -0.800 175.747 176.600 -0.089 0.000 1.022 6 K CA -0.242 56.016 56.287 -0.050 0.000 0.946 6 K CB 0.626 33.111 32.500 -0.026 0.000 1.000 6 K HN 0.485 nan 8.250 nan 0.000 0.468 7 I N 1.493 121.978 120.570 -0.142 0.000 3.093 7 I HA 0.426 4.596 4.170 -0.000 0.000 0.308 7 I C -1.389 174.630 176.117 -0.163 0.000 1.303 7 I CA -0.025 61.183 61.300 -0.154 0.000 0.975 7 I CB 2.265 40.140 38.000 -0.208 0.000 1.286 7 I HN 0.839 nan 8.210 nan 0.000 0.459 8 T N 2.931 117.404 114.554 -0.135 0.000 2.885 8 T HA 0.600 4.950 4.350 -0.000 0.000 0.285 8 T C 1.221 175.846 174.700 -0.124 0.000 1.019 8 T CA -0.154 61.879 62.100 -0.112 0.000 1.010 8 T CB 1.303 70.129 68.868 -0.070 0.000 1.022 8 T HN 1.100 nan 8.240 nan 0.000 0.466 9 L N 1.137 122.303 121.223 -0.095 0.000 2.081 9 L HA -0.016 4.323 4.340 -0.000 0.000 0.212 9 L C 2.799 179.644 176.870 -0.042 0.000 1.080 9 L CA 2.716 57.518 54.840 -0.064 0.000 0.754 9 L CB -1.794 40.262 42.059 -0.006 0.000 0.893 9 L HN 1.059 nan 8.230 nan 0.000 0.433 10 E N 0.336 120.514 120.200 -0.035 0.000 2.023 10 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 10 E C 2.391 178.967 176.600 -0.039 0.000 1.003 10 E CA 1.796 58.182 56.400 -0.024 0.000 0.809 10 E CB -0.235 29.453 29.700 -0.021 0.000 0.755 10 E HN 0.692 nan 8.360 nan 0.000 0.449 11 A N 1.036 123.820 122.820 -0.060 0.000 1.969 11 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 11 A C 2.247 179.769 177.584 -0.103 0.000 1.169 11 A CA 1.245 53.241 52.037 -0.069 0.000 0.635 11 A CB -0.574 18.385 19.000 -0.069 0.000 0.810 11 A HN 0.340 nan 8.150 nan 0.000 0.445 12 L N 0.511 121.641 121.223 -0.155 0.000 2.005 12 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 12 L C 1.917 178.671 176.870 -0.195 0.000 1.072 12 L CA 2.038 56.712 54.840 -0.276 0.000 0.744 12 L CB -0.759 41.032 42.059 -0.447 0.000 0.895 12 L HN 0.344 nan 8.230 nan 0.000 0.433 13 N N -0.024 118.647 118.700 -0.047 0.000 2.272 13 N HA -0.161 4.579 4.740 -0.000 0.000 0.185 13 N C 1.765 177.306 175.510 0.051 0.000 1.014 13 N CA 1.308 54.425 53.050 0.111 0.000 0.870 13 N CB -0.247 38.310 38.487 0.117 0.000 0.975 13 N HN 0.513 nan 8.380 nan 0.000 0.433 14 A N 1.632 124.449 122.820 -0.005 0.000 2.024 14 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 14 A C 2.270 179.845 177.584 -0.016 0.000 1.164 14 A CA 0.997 53.026 52.037 -0.012 0.000 0.643 14 A CB -0.386 18.597 19.000 -0.029 0.000 0.806 14 A HN 0.175 nan 8.150 nan 0.000 0.451 15 M N -0.439 119.143 119.600 -0.030 0.000 2.103 15 M HA -0.196 4.284 4.480 -0.000 0.000 0.255 15 M C 1.653 177.951 176.300 -0.004 0.000 1.074 15 M CA 1.653 56.931 55.300 -0.037 0.000 1.090 15 M CB -1.323 31.242 32.600 -0.058 0.000 1.325 15 M HN 0.492 nan 8.290 nan 0.000 0.403 16 G N 0.843 109.665 108.800 0.036 0.000 3.458 16 G HA2 0.196 4.156 3.960 -0.000 0.000 0.256 16 G HA3 0.196 4.156 3.960 -0.000 0.000 0.256 16 G C -0.216 174.690 174.900 0.011 0.000 0.938 16 G CA -0.053 45.064 45.100 0.028 0.000 1.890 16 G HN 0.334 nan 8.290 nan 0.000 0.639 17 E N 0.687 120.885 120.200 -0.002 0.000 3.312 17 E HA 0.479 4.829 4.350 -0.000 0.000 0.215 17 E C 1.011 177.604 176.600 -0.011 0.000 1.160 17 E CA 0.159 56.556 56.400 -0.006 0.000 1.267 17 E CB -0.080 29.615 29.700 -0.009 0.000 1.361 17 E HN 0.411 nan 8.360 nan 0.000 0.433 18 G N 1.773 110.567 108.800 -0.011 0.000 2.370 18 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.174 18 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.174 18 G C -0.192 174.699 174.900 -0.015 0.000 1.002 18 G CA -0.162 44.930 45.100 -0.013 0.000 0.730 18 G HN 0.491 nan 8.290 nan 0.000 0.497 19 N N -0.979 117.712 118.700 -0.014 0.000 2.545 19 N HA 0.642 5.382 4.740 -0.000 0.000 0.289 19 N C 1.399 176.900 175.510 -0.015 0.000 1.279 19 N CA -0.409 52.632 53.050 -0.016 0.000 0.824 19 N CB 0.666 39.142 38.487 -0.018 0.000 1.395 19 N HN -0.025 nan 8.380 nan 0.000 0.526 20 M N 0.118 119.706 119.600 -0.019 0.000 2.108 20 M HA -0.211 4.269 4.480 -0.000 0.000 0.257 20 M C 0.591 176.878 176.300 -0.022 0.000 1.071 20 M CA 1.911 57.197 55.300 -0.023 0.000 1.093 20 M CB -0.288 32.296 32.600 -0.027 0.000 1.345 20 M HN 0.447 nan 8.290 nan 0.000 0.403 21 V N 0.375 120.281 119.914 -0.014 0.000 2.688 21 V HA -0.204 3.916 4.120 -0.000 0.000 0.256 21 V C 2.428 178.516 176.094 -0.011 0.000 1.084 21 V CA 1.832 64.125 62.300 -0.011 0.000 1.103 21 V CB -1.637 30.200 31.823 0.023 0.000 0.688 21 V HN 0.768 nan 8.190 nan 0.000 0.480 22 G N -1.141 107.656 108.800 -0.006 0.000 2.447 22 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.211 22 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.211 22 G C 1.616 176.508 174.900 -0.014 0.000 1.184 22 G CA 0.974 46.071 45.100 -0.005 0.000 0.813 22 G HN 0.478 nan 8.290 nan 0.000 0.540 23 F N 0.956 120.896 119.950 -0.017 0.000 2.225 23 F HA 0.109 4.636 4.527 -0.000 0.000 0.302 23 F C 2.186 177.972 175.800 -0.024 0.000 1.068 23 F CA 1.215 59.203 58.000 -0.020 0.000 1.327 23 F CB -0.512 38.475 39.000 -0.022 0.000 1.043 23 F HN 0.128 nan 8.300 nan 0.000 0.506 24 L N -0.612 120.594 121.223 -0.029 0.000 2.585 24 L HA 0.151 4.491 4.340 -0.000 0.000 0.226 24 L C 0.919 177.767 176.870 -0.036 0.000 1.113 24 L CA 1.326 56.145 54.840 -0.035 0.000 0.876 24 L CB -0.965 41.068 42.059 -0.043 0.000 1.072 24 L HN 0.565 nan 8.230 nan 0.000 0.468 25 D N 0.622 121.004 120.400 -0.031 0.000 2.835 25 D HA -0.235 4.405 4.640 -0.000 0.000 0.230 25 D C 0.130 176.399 176.300 -0.052 0.000 1.130 25 D CA 0.349 54.330 54.000 -0.031 0.000 0.738 25 D CB -1.269 39.516 40.800 -0.024 0.000 1.090 25 D HN 0.248 nan 8.370 nan 0.000 0.433 26 I N 1.118 121.643 120.570 -0.075 0.000 2.416 26 I HA 0.159 4.329 4.170 -0.000 0.000 0.288 26 I C 1.063 177.086 176.117 -0.156 0.000 1.051 26 I CA -0.132 61.079 61.300 -0.149 0.000 1.375 26 I CB 0.693 38.569 38.000 -0.206 0.000 1.407 26 I HN 0.086 nan 8.210 nan 0.000 0.516 27 R N 5.812 126.208 120.500 -0.172 0.000 2.451 27 R HA 0.483 4.823 4.340 -0.000 0.000 0.307 27 R C -1.475 174.760 176.300 -0.108 0.000 0.965 27 R CA -0.698 55.356 56.100 -0.076 0.000 0.865 27 R CB 0.768 31.062 30.300 -0.010 0.000 1.174 27 R HN 0.175 nan 8.270 nan 0.000 0.455 28 F N 1.993 121.936 119.950 -0.012 0.000 2.529 28 F HA 0.126 4.653 4.527 -0.000 0.000 0.365 28 F C 1.201 177.005 175.800 0.008 0.000 1.102 28 F CA 0.166 58.161 58.000 -0.008 0.000 1.271 28 F CB 1.001 39.975 39.000 -0.042 0.000 1.120 28 F HN 0.666 nan 8.300 nan 0.000 0.579 29 E N -0.136 120.176 120.200 0.187 0.000 2.641 29 E HA 0.066 4.416 4.350 -0.000 0.000 0.224 29 E C -0.721 176.005 176.600 0.211 0.000 0.951 29 E CA -0.099 56.389 56.400 0.147 0.000 1.102 29 E CB 0.647 30.400 29.700 0.088 0.000 1.091 29 E HN 0.542 nan 8.360 nan 0.000 0.507 30 H N -0.274 118.849 119.070 0.089 0.000 3.046 30 H HA 0.469 5.025 4.556 -0.000 0.000 0.361 30 H C -1.595 173.775 175.328 0.070 0.000 1.235 30 H CA -0.745 55.346 56.048 0.073 0.000 1.146 30 H CB 1.156 30.965 29.762 0.080 0.000 1.859 30 H HN -0.076 nan 8.280 nan 0.000 0.548 31 I N 3.776 124.026 120.570 -0.534 0.000 2.769 31 I HA 0.336 4.506 4.170 -0.000 0.000 0.272 31 I C 0.737 176.652 176.117 -0.337 0.000 1.408 31 I CA -0.503 60.579 61.300 -0.364 0.000 0.925 31 I CB 1.185 38.984 38.000 -0.336 0.000 1.407 31 I HN 0.656 nan 8.210 nan 0.000 0.550 32 G N 1.384 109.998 108.800 -0.310 0.000 2.516 32 G HA2 0.094 4.054 3.960 -0.000 0.000 0.276 32 G HA3 0.094 4.054 3.960 -0.000 0.000 0.276 32 G C 0.323 175.397 174.900 0.290 0.000 1.390 32 G CA 0.005 45.094 45.100 -0.018 0.000 1.050 32 G HN 0.414 nan 8.290 nan 0.000 0.519 33 D N -0.523 119.984 120.400 0.178 0.000 2.219 33 D HA -0.001 4.638 4.640 -0.000 0.000 0.205 33 D C 1.151 177.387 176.300 -0.107 0.000 0.970 33 D CA 1.533 55.591 54.000 0.096 0.000 0.851 33 D CB 0.245 41.062 40.800 0.028 0.000 0.943 33 D HN 0.489 nan 8.370 nan 0.000 0.488 34 D N -1.541 118.849 120.400 -0.018 0.000 2.602 34 D HA 0.025 4.664 4.640 -0.000 0.000 0.265 34 D C -0.338 176.019 176.300 0.096 0.000 1.454 34 D CA -0.235 53.681 54.000 -0.139 0.000 0.795 34 D CB -0.428 40.308 40.800 -0.107 0.000 1.140 34 D HN 0.066 nan 8.370 nan 0.000 0.486 35 T N -1.815 112.932 114.554 0.322 0.000 2.900 35 T HA 0.648 4.998 4.350 -0.000 0.000 0.303 35 T C -1.274 173.716 174.700 0.483 0.000 1.142 35 T CA -0.948 61.388 62.100 0.394 0.000 1.007 35 T CB 2.299 71.350 68.868 0.304 0.000 1.156 35 T HN 0.052 nan 8.240 nan 0.000 0.490 36 L N 1.295 122.768 121.223 0.418 0.000 2.441 36 L HA 0.629 4.969 4.340 -0.000 0.000 0.270 36 L C -0.689 176.346 176.870 0.276 0.000 0.973 36 L CA -0.257 54.761 54.840 0.295 0.000 0.842 36 L CB 1.665 43.870 42.059 0.243 0.000 1.239 36 L HN 0.890 nan 8.230 nan 0.000 0.406 37 E N 3.233 123.594 120.200 0.270 0.000 2.232 37 E HA 0.923 5.273 4.350 -0.000 0.000 0.264 37 E C -1.139 175.544 176.600 0.138 0.000 0.973 37 E CA -1.036 55.491 56.400 0.210 0.000 0.849 37 E CB 2.081 31.909 29.700 0.212 0.000 1.198 37 E HN 0.726 nan 8.360 nan 0.000 0.407 38 A N 1.085 123.909 122.820 0.006 0.000 2.547 38 A HA 0.388 4.708 4.320 -0.000 0.000 0.300 38 A C -0.541 176.963 177.584 -0.132 0.000 1.061 38 A CA -0.854 51.076 52.037 -0.178 0.000 0.808 38 A CB 0.952 19.554 19.000 -0.664 0.000 1.304 38 A HN 0.543 nan 8.150 nan 0.000 0.393 39 T N -0.025 114.468 114.554 -0.100 0.000 2.934 39 T HA 0.777 5.127 4.350 -0.000 0.000 0.283 39 T C 0.089 174.739 174.700 -0.083 0.000 1.005 39 T CA -0.536 61.530 62.100 -0.057 0.000 1.041 39 T CB 1.370 70.225 68.868 -0.021 0.000 1.042 39 T HN 1.204 nan 8.240 nan 0.000 0.505 40 M N 2.152 121.722 119.600 -0.050 0.000 2.501 40 M HA 0.485 4.965 4.480 -0.000 0.000 0.293 40 M C -2.884 173.401 176.300 -0.025 0.000 1.192 40 M CA -2.430 52.840 55.300 -0.050 0.000 0.886 40 M CB 2.817 35.385 32.600 -0.054 0.000 1.710 40 M HN 0.435 nan 8.290 nan 0.000 0.457 41 P HA 0.167 nan 4.420 nan 0.000 0.287 41 P C -0.908 176.388 177.300 -0.008 0.000 1.281 41 P CA -0.284 62.808 63.100 -0.013 0.000 0.781 41 P CB 0.982 32.673 31.700 -0.014 0.000 0.903 42 V N 4.570 124.483 119.914 -0.000 0.000 2.162 42 V HA 0.113 4.233 4.120 -0.000 0.000 0.255 42 V C 0.580 176.676 176.094 0.004 0.000 1.304 42 V CA 0.283 62.586 62.300 0.004 0.000 1.198 42 V CB -1.090 30.739 31.823 0.009 0.000 1.333 42 V HN 0.681 nan 8.190 nan 0.000 0.493 43 D N 0.878 121.279 120.400 0.001 0.000 2.758 43 D HA 0.320 4.960 4.640 -0.000 0.000 0.279 43 D C 1.423 177.723 176.300 0.000 0.000 1.111 43 D CA 0.062 54.062 54.000 0.001 0.000 1.109 43 D CB 0.760 41.559 40.800 -0.002 0.000 1.428 43 D HN 0.111 nan 8.370 nan 0.000 0.586 44 S N -0.488 115.211 115.700 -0.002 0.000 2.413 44 S HA -0.349 4.121 4.470 -0.000 0.000 0.237 44 S C 1.636 176.232 174.600 -0.007 0.000 1.044 44 S CA 1.249 59.446 58.200 -0.005 0.000 1.024 44 S CB -0.719 62.477 63.200 -0.007 0.000 0.829 44 S HN 0.511 nan 8.310 nan 0.000 0.475 45 R N 1.035 121.528 120.500 -0.010 0.000 2.115 45 R HA 0.020 4.360 4.340 -0.000 0.000 0.226 45 R C 2.169 178.457 176.300 -0.020 0.000 1.100 45 R CA 1.565 57.654 56.100 -0.017 0.000 0.980 45 R CB -0.509 29.779 30.300 -0.020 0.000 0.875 45 R HN 0.778 nan 8.270 nan 0.000 0.445 46 T N -2.363 112.186 114.554 -0.009 0.000 3.085 46 T HA 0.274 4.623 4.350 -0.000 0.000 0.264 46 T C 0.295 175.020 174.700 0.041 0.000 1.019 46 T CA -0.459 61.641 62.100 -0.001 0.000 0.910 46 T CB 0.325 69.189 68.868 -0.006 0.000 1.059 46 T HN -0.091 nan 8.240 nan 0.000 0.542 47 K N 1.619 122.042 120.400 0.039 0.000 2.095 47 K HA 0.529 4.848 4.320 -0.000 0.000 0.252 47 K C -0.113 176.526 176.600 0.066 0.000 0.977 47 K CA -0.890 55.426 56.287 0.048 0.000 0.900 47 K CB 1.147 33.659 32.500 0.020 0.000 1.060 47 K HN 0.270 nan 8.250 nan 0.000 0.449 48 Q N 0.486 120.298 119.800 0.019 0.000 2.171 48 Q HA 0.271 4.611 4.340 -0.000 0.000 0.217 48 Q C -2.207 173.696 176.000 -0.161 0.000 0.995 48 Q CA -1.673 54.089 55.803 -0.068 0.000 0.979 48 Q CB -0.372 28.217 28.738 -0.248 0.000 1.152 48 Q HN 0.183 nan 8.270 nan 0.000 0.525 49 P HA -0.115 nan 4.420 nan 0.000 0.227 49 P C -0.677 176.248 177.300 -0.624 0.000 1.145 49 P CA 1.207 63.987 63.100 -0.534 0.000 0.769 49 P CB 0.071 31.314 31.700 -0.761 0.000 0.769 50 F N -2.691 117.238 119.950 -0.034 0.000 2.683 50 F HA 0.433 4.960 4.527 -0.000 0.000 0.306 50 F C 1.750 177.534 175.800 -0.025 0.000 1.102 50 F CA -0.003 57.979 58.000 -0.031 0.000 1.244 50 F CB -0.303 38.673 39.000 -0.040 0.000 1.029 50 F HN -0.059 nan 8.300 nan 0.000 0.545 51 G N 0.603 109.454 108.800 0.084 0.000 2.179 51 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 51 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 51 G C 0.215 175.144 174.900 0.048 0.000 0.977 51 G CA 0.215 45.349 45.100 0.056 0.000 0.641 51 G HN 0.293 nan 8.290 nan 0.000 0.533 52 L N -0.166 121.090 121.223 0.056 0.000 2.400 52 L HA 0.725 5.065 4.340 -0.000 0.000 0.264 52 L C 0.939 177.818 176.870 0.015 0.000 1.061 52 L CA -1.452 53.406 54.840 0.030 0.000 0.799 52 L CB 0.841 42.916 42.059 0.028 0.000 1.240 52 L HN 0.111 nan 8.230 nan 0.000 0.461 53 L N 1.290 122.516 121.223 0.005 0.000 2.499 53 L HA 0.042 4.382 4.340 -0.000 0.000 0.273 53 L C 0.231 177.103 176.870 0.003 0.000 1.195 53 L CA 0.518 55.364 54.840 0.009 0.000 0.882 53 L CB -0.189 41.869 42.059 -0.002 0.000 1.133 53 L HN 0.381 nan 8.230 nan 0.000 0.483 54 H N 3.778 122.808 119.070 -0.067 0.000 2.683 54 H HA 0.161 4.717 4.556 -0.000 0.000 0.339 54 H C 1.094 176.339 175.328 -0.139 0.000 1.081 54 H CA 0.565 56.562 56.048 -0.086 0.000 1.432 54 H CB 1.560 31.286 29.762 -0.059 0.000 1.462 54 H HN 0.842 nan 8.280 nan 0.000 0.557 55 G N 3.172 111.989 108.800 0.029 0.000 2.450 55 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 55 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 55 G C 1.601 176.605 174.900 0.174 0.000 1.130 55 G CA 0.601 45.569 45.100 -0.219 0.000 0.760 55 G HN 0.704 nan 8.290 nan 0.000 0.557 56 G N 0.716 109.736 108.800 0.368 0.000 2.448 56 G HA2 0.147 4.107 3.960 -0.000 0.000 0.218 56 G HA3 0.147 4.107 3.960 -0.000 0.000 0.218 56 G C 1.940 176.816 174.900 -0.040 0.000 1.135 56 G CA 1.298 46.423 45.100 0.041 0.000 0.784 56 G HN 0.596 nan 8.290 nan 0.000 0.543 57 A N 0.821 123.616 122.820 -0.042 0.000 1.930 57 A HA 0.066 4.386 4.320 -0.000 0.000 0.217 57 A C 2.671 180.256 177.584 0.001 0.000 1.175 57 A CA 2.069 54.083 52.037 -0.039 0.000 0.627 57 A CB -0.539 18.453 19.000 -0.014 0.000 0.815 57 A HN 0.275 nan 8.150 nan 0.000 0.443 58 S N -0.429 115.293 115.700 0.037 0.000 2.368 58 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 58 S C 1.860 176.499 174.600 0.065 0.000 1.030 58 S CA 1.529 59.763 58.200 0.056 0.000 0.999 58 S CB -0.355 62.906 63.200 0.101 0.000 0.844 58 S HN 0.350 nan 8.310 nan 0.000 0.459 59 V N 1.088 121.056 119.914 0.089 0.000 2.453 59 V HA -0.066 4.053 4.120 -0.000 0.000 0.247 59 V C 2.242 178.353 176.094 0.028 0.000 1.048 59 V CA 1.014 63.355 62.300 0.068 0.000 1.049 59 V CB -0.599 31.276 31.823 0.086 0.000 0.672 59 V HN 0.310 nan 8.190 nan 0.000 0.457 60 V N -0.010 119.906 119.914 0.005 0.000 2.332 60 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 60 V C 2.387 178.469 176.094 -0.020 0.000 1.055 60 V CA 2.204 64.494 62.300 -0.016 0.000 1.038 60 V CB -0.474 31.325 31.823 -0.040 0.000 0.651 60 V HN 0.533 nan 8.190 nan 0.000 0.450 61 L N 0.773 121.982 121.223 -0.023 0.000 1.994 61 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 61 L C 2.471 179.325 176.870 -0.027 0.000 1.071 61 L CA 2.466 57.280 54.840 -0.044 0.000 0.745 61 L CB -1.130 40.904 42.059 -0.041 0.000 0.892 61 L HN 0.213 nan 8.230 nan 0.000 0.431 62 A N -0.342 122.480 122.820 0.003 0.000 1.849 62 A HA -0.349 3.971 4.320 -0.000 0.000 0.217 62 A C 2.330 179.926 177.584 0.019 0.000 1.202 62 A CA 2.185 54.236 52.037 0.022 0.000 0.629 62 A CB -1.125 17.899 19.000 0.040 0.000 0.834 62 A HN 0.648 nan 8.150 nan 0.000 0.447 63 E N -0.399 119.813 120.200 0.020 0.000 2.267 63 E HA -0.130 4.220 4.350 -0.000 0.000 0.197 63 E C 1.955 178.557 176.600 0.003 0.000 0.998 63 E CA 1.354 57.764 56.400 0.017 0.000 0.830 63 E CB -0.116 29.597 29.700 0.021 0.000 0.751 63 E HN 0.545 nan 8.360 nan 0.000 0.491 64 S N -0.240 115.460 115.700 0.001 0.000 2.377 64 S HA 0.030 4.500 4.470 -0.000 0.000 0.223 64 S C 1.790 176.431 174.600 0.068 0.000 1.030 64 S CA 0.728 58.940 58.200 0.020 0.000 0.970 64 S CB -0.040 63.157 63.200 -0.004 0.000 0.830 64 S HN 0.311 nan 8.310 nan 0.000 0.473 65 I N 1.300 121.890 120.570 0.033 0.000 2.439 65 I HA -0.032 4.138 4.170 -0.000 0.000 0.251 65 I C 2.549 178.640 176.117 -0.044 0.000 1.139 65 I CA 0.950 62.310 61.300 0.100 0.000 1.438 65 I CB -0.598 37.430 38.000 0.045 0.000 1.085 65 I HN 0.336 nan 8.210 nan 0.000 0.427 66 G N 0.077 108.805 108.800 -0.120 0.000 2.403 66 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 66 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 66 G C 1.744 176.405 174.900 -0.399 0.000 1.154 66 G CA 0.621 45.507 45.100 -0.357 0.000 0.784 66 G HN 0.307 nan 8.290 nan 0.000 0.538 67 S N -0.209 115.401 115.700 -0.150 0.000 2.359 67 S HA -0.148 4.322 4.470 -0.000 0.000 0.224 67 S C 2.362 176.915 174.600 -0.078 0.000 1.035 67 S CA 1.274 59.427 58.200 -0.077 0.000 1.018 67 S CB -0.431 62.753 63.200 -0.027 0.000 0.876 67 S HN 0.186 nan 8.310 nan 0.000 0.448 68 V N 1.605 121.470 119.914 -0.082 0.000 2.453 68 V HA -0.063 4.057 4.120 -0.000 0.000 0.247 68 V C 2.347 178.375 176.094 -0.110 0.000 1.048 68 V CA 1.662 63.918 62.300 -0.074 0.000 1.049 68 V CB -0.877 30.854 31.823 -0.155 0.000 0.672 68 V HN 0.467 nan 8.190 nan 0.000 0.457 69 A N 0.195 122.839 122.820 -0.294 0.000 1.877 69 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 69 A C 2.380 179.834 177.584 -0.216 0.000 1.186 69 A CA 1.994 53.812 52.037 -0.364 0.000 0.620 69 A CB -1.503 16.894 19.000 -1.005 0.000 0.822 69 A HN 0.654 nan 8.150 nan 0.000 0.443 70 G N -1.701 106.872 108.800 -0.378 0.000 2.440 70 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.218 70 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.218 70 G C 1.564 176.619 174.900 0.258 0.000 1.154 70 G CA 1.351 46.606 45.100 0.260 0.000 0.767 70 G HN 0.617 nan 8.290 nan 0.000 0.552 71 Y N 1.212 121.540 120.300 0.047 0.000 2.181 71 Y HA 0.032 4.582 4.550 -0.000 0.000 0.288 71 Y C 2.426 178.370 175.900 0.072 0.000 1.146 71 Y CA 1.157 59.281 58.100 0.039 0.000 1.164 71 Y CB -0.265 38.180 38.460 -0.025 0.000 0.982 71 Y HN 0.098 nan 8.280 nan 0.000 0.515 72 L N -0.851 120.369 121.223 -0.005 0.000 2.456 72 L HA -0.194 4.146 4.340 -0.000 0.000 0.224 72 L C 1.376 178.339 176.870 0.154 0.000 1.148 72 L CA 0.492 55.319 54.840 -0.022 0.000 0.825 72 L CB -0.554 41.526 42.059 0.034 0.000 0.937 72 L HN 0.333 nan 8.230 nan 0.000 0.450 73 C N -0.532 118.887 119.300 0.198 0.000 2.778 73 C HA 0.201 4.660 4.460 -0.000 0.000 0.294 73 C C 1.422 176.443 174.990 0.051 0.000 1.331 73 C CA -0.282 58.843 59.018 0.178 0.000 1.741 73 C CB -1.253 26.655 27.740 0.280 0.000 2.106 73 C HN 0.512 nan 8.230 nan 0.000 0.603 74 T N -1.275 113.249 114.554 -0.051 0.000 2.807 74 T HA 0.757 5.107 4.350 -0.000 0.000 0.277 74 T C -0.937 173.687 174.700 -0.127 0.000 1.006 74 T CA -0.494 61.564 62.100 -0.070 0.000 1.006 74 T CB 1.849 70.684 68.868 -0.054 0.000 1.274 74 T HN 0.521 nan 8.240 nan 0.000 0.569 75 E N -1.181 118.966 120.200 -0.088 0.000 2.449 75 E HA 0.611 4.961 4.350 -0.000 0.000 0.278 75 E C 0.475 177.048 176.600 -0.045 0.000 0.992 75 E CA -1.088 55.263 56.400 -0.081 0.000 0.807 75 E CB 0.951 30.622 29.700 -0.048 0.000 1.350 75 E HN 1.186 nan 8.360 nan 0.000 0.462 76 G N 1.484 110.266 108.800 -0.031 0.000 2.591 76 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.298 76 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.298 76 G C 0.422 175.334 174.900 0.021 0.000 1.195 76 G CA 0.549 45.647 45.100 -0.003 0.000 0.989 76 G HN 0.604 nan 8.290 nan 0.000 0.551 77 E N 1.902 122.118 120.200 0.027 0.000 2.479 77 E HA 0.119 4.469 4.350 -0.000 0.000 0.193 77 E C 1.451 178.087 176.600 0.059 0.000 1.049 77 E CA 0.261 56.689 56.400 0.047 0.000 0.870 77 E CB 0.054 29.773 29.700 0.032 0.000 0.944 77 E HN 0.672 nan 8.360 nan 0.000 0.492 78 Q N 0.846 120.673 119.800 0.045 0.000 2.524 78 Q HA 0.190 4.530 4.340 -0.000 0.000 0.246 78 Q C -0.101 175.966 176.000 0.111 0.000 1.063 78 Q CA 0.765 56.599 55.803 0.050 0.000 0.945 78 Q CB 0.673 29.423 28.738 0.020 0.000 1.292 78 Q HN -0.088 nan 8.270 nan 0.000 0.518 79 K N -0.267 120.198 120.400 0.109 0.000 2.556 79 K HA 0.512 4.832 4.320 -0.000 0.000 0.274 79 K C -1.429 175.243 176.600 0.121 0.000 0.966 79 K CA -0.729 55.656 56.287 0.163 0.000 0.865 79 K CB 1.970 34.535 32.500 0.108 0.000 1.444 79 K HN 0.461 nan 8.250 nan 0.000 0.433 80 V N -1.412 118.588 119.914 0.143 0.000 2.715 80 V HA 0.824 4.944 4.120 -0.000 0.000 0.310 80 V C -0.472 175.671 176.094 0.082 0.000 1.054 80 V CA -0.753 61.615 62.300 0.113 0.000 0.928 80 V CB 1.506 33.425 31.823 0.160 0.000 1.007 80 V HN 0.537 nan 8.190 nan 0.000 0.437 81 V N 0.966 120.922 119.914 0.070 0.000 2.540 81 V HA 0.919 5.039 4.120 -0.000 0.000 0.302 81 V C 0.637 176.778 176.094 0.077 0.000 1.035 81 V CA -0.126 62.209 62.300 0.058 0.000 0.873 81 V CB 0.915 32.765 31.823 0.045 0.000 0.992 81 V HN 1.363 nan 8.190 nan 0.000 0.428 82 G N 2.674 111.516 108.800 0.070 0.000 2.365 82 G HA2 0.448 4.408 3.960 -0.000 0.000 0.249 82 G HA3 0.448 4.408 3.960 -0.000 0.000 0.249 82 G C 0.215 175.164 174.900 0.081 0.000 1.288 82 G CA -0.320 44.830 45.100 0.083 0.000 0.887 82 G HN 0.840 nan 8.290 nan 0.000 0.524 83 L N 0.709 121.992 121.223 0.100 0.000 2.435 83 L HA 0.401 4.741 4.340 -0.000 0.000 0.195 83 L C 0.946 177.860 176.870 0.073 0.000 1.072 83 L CA 0.472 55.366 54.840 0.091 0.000 0.833 83 L CB 0.283 42.413 42.059 0.118 0.000 1.081 83 L HN 0.407 nan 8.230 nan 0.000 0.485 84 E N 0.211 120.459 120.200 0.080 0.000 2.356 84 E HA 0.476 4.826 4.350 -0.000 0.000 0.275 84 E C -1.744 174.898 176.600 0.069 0.000 0.904 84 E CA -0.479 55.958 56.400 0.062 0.000 0.757 84 E CB 3.452 33.183 29.700 0.052 0.000 1.232 84 E HN 0.028 nan 8.360 nan 0.000 0.442 85 I N 2.855 123.458 120.570 0.054 0.000 2.722 85 I HA 0.434 4.604 4.170 -0.000 0.000 0.295 85 I C -1.854 174.283 176.117 0.033 0.000 1.161 85 I CA -0.616 60.717 61.300 0.054 0.000 1.032 85 I CB 1.774 39.807 38.000 0.055 0.000 1.244 85 I HN 0.582 nan 8.210 nan 0.000 0.421 86 N N 5.876 124.591 118.700 0.025 0.000 2.242 86 N HA 0.882 5.621 4.740 -0.000 0.000 0.292 86 N C -1.618 173.877 175.510 -0.025 0.000 1.125 86 N CA -0.660 52.387 53.050 -0.004 0.000 0.783 86 N CB 2.305 40.788 38.487 -0.006 0.000 1.558 86 N HN 0.679 nan 8.380 nan 0.000 0.472 87 A N 0.877 123.648 122.820 -0.082 0.000 2.549 87 A HA 0.633 4.953 4.320 -0.000 0.000 0.297 87 A C -1.657 175.758 177.584 -0.282 0.000 1.061 87 A CA -0.829 51.124 52.037 -0.141 0.000 0.690 87 A CB 1.541 20.476 19.000 -0.109 0.000 1.287 87 A HN 0.762 nan 8.150 nan 0.000 0.402 88 N N 1.472 120.025 118.700 -0.244 0.000 2.483 88 N HA 0.222 4.962 4.740 -0.000 0.000 0.267 88 N C -1.360 174.037 175.510 -0.188 0.000 0.998 88 N CA -0.342 52.564 53.050 -0.240 0.000 0.918 88 N CB 0.722 39.144 38.487 -0.109 0.000 1.215 88 N HN 0.701 nan 8.380 nan 0.000 0.500 89 H N 3.445 122.511 119.070 -0.006 0.000 3.004 89 H HA 0.107 4.663 4.556 -0.000 0.000 0.267 89 H C 1.413 176.733 175.328 -0.012 0.000 1.165 89 H CA -0.172 55.871 56.048 -0.009 0.000 1.450 89 H CB 0.676 30.438 29.762 0.000 0.000 1.488 89 H HN 0.385 nan 8.280 nan 0.000 0.478 90 V N 1.267 121.229 119.914 0.080 0.000 3.660 90 V HA 0.305 4.425 4.120 -0.000 0.000 0.276 90 V C 0.835 176.951 176.094 0.035 0.000 1.317 90 V CA 0.135 62.459 62.300 0.038 0.000 1.097 90 V CB -0.024 31.805 31.823 0.009 0.000 0.863 90 V HN 0.530 nan 8.190 nan 0.000 0.438 91 R N 0.692 121.217 120.500 0.042 0.000 2.579 91 R HA 0.480 4.820 4.340 -0.000 0.000 0.260 91 R C -0.570 175.743 176.300 0.021 0.000 1.103 91 R CA 0.362 56.478 56.100 0.027 0.000 0.942 91 R CB 1.942 32.256 30.300 0.023 0.000 1.251 91 R HN 0.433 nan 8.270 nan 0.000 0.450 92 S N 2.117 117.823 115.700 0.011 0.000 2.669 92 S HA 0.875 5.345 4.470 -0.000 0.000 0.270 92 S C -0.304 174.301 174.600 0.008 0.000 1.225 92 S CA -0.270 57.930 58.200 -0.001 0.000 0.991 92 S CB 1.872 65.069 63.200 -0.005 0.000 0.987 92 S HN 0.781 nan 8.310 nan 0.000 0.552 93 A N 0.523 123.347 122.820 0.006 0.000 2.520 93 A HA 0.722 5.042 4.320 -0.000 0.000 0.298 93 A C 0.241 177.833 177.584 0.012 0.000 1.051 93 A CA -1.023 51.023 52.037 0.014 0.000 0.690 93 A CB 1.174 20.185 19.000 0.019 0.000 1.281 93 A HN 1.022 nan 8.150 nan 0.000 0.402 94 R N 0.641 121.150 120.500 0.015 0.000 2.521 94 R HA 0.339 4.679 4.340 -0.000 0.000 0.289 94 R C -0.095 176.214 176.300 0.015 0.000 0.936 94 R CA 0.515 56.625 56.100 0.016 0.000 1.089 94 R CB 0.421 30.731 30.300 0.017 0.000 1.348 94 R HN 0.740 nan 8.270 nan 0.000 0.536 95 E N -0.155 120.053 120.200 0.015 0.000 2.430 95 E HA 0.579 4.929 4.350 -0.000 0.000 0.279 95 E C -0.189 176.419 176.600 0.013 0.000 1.003 95 E CA -0.928 55.479 56.400 0.013 0.000 0.801 95 E CB 1.655 31.361 29.700 0.012 0.000 1.313 95 E HN 0.078 nan 8.360 nan 0.000 0.459 96 G N 1.098 109.904 108.800 0.011 0.000 2.512 96 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.254 96 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.254 96 G C -0.761 174.145 174.900 0.010 0.000 1.199 96 G CA -0.053 45.053 45.100 0.010 0.000 0.941 96 G HN 0.643 nan 8.290 nan 0.000 0.569 97 R N -0.458 120.050 120.500 0.013 0.000 2.621 97 R HA 0.594 4.934 4.340 -0.000 0.000 0.292 97 R C -0.120 176.195 176.300 0.026 0.000 0.969 97 R CA -0.428 55.679 56.100 0.012 0.000 0.887 97 R CB 2.392 32.695 30.300 0.005 0.000 1.180 97 R HN 1.000 nan 8.270 nan 0.000 0.450 98 V N -0.097 119.833 119.914 0.027 0.000 2.481 98 V HA 0.563 4.683 4.120 -0.000 0.000 0.286 98 V C 0.061 176.191 176.094 0.059 0.000 1.042 98 V CA -0.899 61.432 62.300 0.052 0.000 0.928 98 V CB 1.504 33.349 31.823 0.037 0.000 0.986 98 V HN 0.732 nan 8.190 nan 0.000 0.462 99 R N 2.761 123.333 120.500 0.121 0.000 2.393 99 R HA 0.684 5.024 4.340 -0.000 0.000 0.310 99 R C -0.065 176.368 176.300 0.220 0.000 0.968 99 R CA -0.198 55.985 56.100 0.139 0.000 0.867 99 R CB 1.759 32.140 30.300 0.136 0.000 1.124 99 R HN 1.099 nan 8.270 nan 0.000 0.450 100 G N 2.709 111.593 108.800 0.140 0.000 2.422 100 G HA2 0.417 4.377 3.960 -0.000 0.000 0.317 100 G HA3 0.417 4.377 3.960 -0.000 0.000 0.317 100 G C -1.039 173.981 174.900 0.200 0.000 1.210 100 G CA -0.418 44.768 45.100 0.144 0.000 0.930 100 G HN 0.405 nan 8.290 nan 0.000 0.468 101 V N 2.528 122.627 119.914 0.308 0.000 2.333 101 V HA 0.252 4.371 4.120 -0.000 0.000 0.274 101 V C 0.115 176.370 176.094 0.268 0.000 1.028 101 V CA -0.910 61.574 62.300 0.307 0.000 0.851 101 V CB 1.001 33.056 31.823 0.388 0.000 1.000 101 V HN 0.810 nan 8.190 nan 0.000 0.456 102 C N 7.825 127.282 119.300 0.262 0.000 2.273 102 C HA 0.759 5.219 4.460 -0.000 0.000 0.328 102 C C 0.118 175.345 174.990 0.395 0.000 1.275 102 C CA -0.703 58.494 59.018 0.299 0.000 1.704 102 C CB -0.380 27.500 27.740 0.234 0.000 2.326 102 C HN 1.037 nan 8.230 nan 0.000 0.517 103 K N 7.037 127.683 120.400 0.410 0.000 2.482 103 K HA 0.776 5.096 4.320 -0.000 0.000 0.257 103 K C -3.186 173.590 176.600 0.293 0.000 0.969 103 K CA -1.437 55.063 56.287 0.355 0.000 0.842 103 K CB 2.134 34.754 32.500 0.201 0.000 1.359 103 K HN 0.369 nan 8.250 nan 0.000 0.441 104 P HA 0.144 nan 4.420 nan 0.000 0.282 104 P C -0.120 177.032 177.300 -0.246 0.000 1.249 104 P CA -0.594 62.216 63.100 -0.482 0.000 0.806 104 P CB 1.286 32.513 31.700 -0.789 0.000 0.984 105 L N 0.647 121.724 121.223 -0.242 0.000 2.425 105 L HA 0.246 4.586 4.340 -0.000 0.000 0.215 105 L C 1.206 178.043 176.870 -0.056 0.000 1.065 105 L CA 0.519 55.302 54.840 -0.094 0.000 0.842 105 L CB -0.015 42.020 42.059 -0.039 0.000 1.033 105 L HN 0.566 nan 8.230 nan 0.000 0.474 106 H N 0.125 119.025 119.070 -0.285 0.000 3.099 106 H HA 0.337 4.893 4.556 -0.000 0.000 0.342 106 H C -1.620 173.524 175.328 -0.306 0.000 1.054 106 H CA -0.510 55.397 56.048 -0.237 0.000 1.328 106 H CB 1.865 31.541 29.762 -0.143 0.000 1.876 106 H HN -0.069 nan 8.280 nan 0.000 0.495 107 L N 5.342 126.098 121.223 -0.778 0.000 2.387 107 L HA 0.367 4.707 4.340 -0.000 0.000 0.259 107 L C 1.070 177.589 176.870 -0.586 0.000 1.050 107 L CA -0.510 53.989 54.840 -0.569 0.000 0.922 107 L CB 1.091 42.894 42.059 -0.427 0.000 1.280 107 L HN 0.606 nan 8.230 nan 0.000 0.449 108 G N 0.437 108.986 108.800 -0.419 0.000 2.535 108 G HA2 0.255 4.215 3.960 -0.000 0.000 0.282 108 G HA3 0.255 4.215 3.960 -0.000 0.000 0.282 108 G C 0.865 175.728 174.900 -0.062 0.000 1.350 108 G CA 0.224 45.234 45.100 -0.150 0.000 1.039 108 G HN 0.532 nan 8.290 nan 0.000 0.509 109 S N -1.836 113.867 115.700 0.005 0.000 2.503 109 S HA 0.118 4.588 4.470 -0.000 0.000 0.215 109 S C 1.781 176.378 174.600 -0.006 0.000 1.003 109 S CA 0.005 58.202 58.200 -0.005 0.000 0.910 109 S CB 0.277 63.480 63.200 0.005 0.000 0.790 109 S HN 0.504 nan 8.310 nan 0.000 0.514 110 R N -0.381 120.130 120.500 0.019 0.000 2.310 110 R HA 0.410 4.750 4.340 -0.000 0.000 0.199 110 R C -0.408 175.639 176.300 -0.422 0.000 0.891 110 R CA 0.334 56.367 56.100 -0.113 0.000 1.060 110 R CB 0.329 30.657 30.300 0.047 0.000 1.188 110 R HN 0.420 nan 8.270 nan 0.000 0.607 111 H N -0.464 118.643 119.070 0.062 0.000 2.980 111 H HA 0.427 4.983 4.556 -0.000 0.000 0.367 111 H C -1.088 174.282 175.328 0.071 0.000 1.206 111 H CA -0.808 55.287 56.048 0.079 0.000 1.126 111 H CB 1.628 31.436 29.762 0.077 0.000 1.838 111 H HN -0.111 nan 8.280 nan 0.000 0.552 112 Q N 0.533 120.447 119.800 0.191 0.000 2.423 112 Q HA 0.730 5.069 4.340 -0.000 0.000 0.278 112 Q C -1.351 174.670 176.000 0.035 0.000 1.097 112 Q CA -1.208 54.620 55.803 0.042 0.000 0.809 112 Q CB 3.603 32.390 28.738 0.082 0.000 1.391 112 Q HN 0.267 nan 8.270 nan 0.000 0.428 113 V N 1.207 121.015 119.914 -0.176 0.000 2.525 113 V HA 0.459 4.579 4.120 -0.000 0.000 0.299 113 V C -1.497 174.439 176.094 -0.262 0.000 1.034 113 V CA -0.748 61.508 62.300 -0.074 0.000 0.863 113 V CB 0.842 32.661 31.823 -0.006 0.000 0.999 113 V HN 0.656 nan 8.190 nan 0.000 0.423 114 W N 2.468 123.815 121.300 0.079 0.000 2.606 114 W HA 0.680 5.340 4.660 -0.000 0.000 0.332 114 W C 0.024 176.584 176.519 0.068 0.000 1.052 114 W CA -0.486 56.907 57.345 0.079 0.000 1.223 114 W CB 1.486 31.004 29.460 0.096 0.000 1.383 114 W HN 0.459 nan 8.180 nan 0.000 0.524 115 Q N 2.664 122.644 119.800 0.300 0.000 2.333 115 Q HA 0.552 4.892 4.340 -0.000 0.000 0.265 115 Q C -1.439 174.686 176.000 0.209 0.000 0.989 115 Q CA -0.680 55.239 55.803 0.193 0.000 0.842 115 Q CB 0.924 29.738 28.738 0.127 0.000 1.262 115 Q HN 0.492 nan 8.270 nan 0.000 0.451 116 I N 3.743 124.403 120.570 0.149 0.000 2.382 116 I HA 0.248 4.418 4.170 -0.000 0.000 0.285 116 I C -0.571 175.566 176.117 0.034 0.000 1.007 116 I CA -0.153 61.219 61.300 0.119 0.000 1.142 116 I CB 1.739 39.799 38.000 0.099 0.000 1.289 116 I HN 0.513 nan 8.210 nan 0.000 0.453 117 E N 6.682 126.888 120.200 0.009 0.000 2.156 117 E HA 0.550 4.900 4.350 -0.000 0.000 0.279 117 E C -0.739 175.614 176.600 -0.411 0.000 0.965 117 E CA -0.525 55.729 56.400 -0.243 0.000 0.789 117 E CB 2.067 31.602 29.700 -0.276 0.000 1.098 117 E HN 0.450 nan 8.360 nan 0.000 0.397 118 I N 4.096 124.396 120.570 -0.451 0.000 2.354 118 I HA 0.309 4.479 4.170 -0.000 0.000 0.292 118 I C -0.624 175.231 176.117 -0.437 0.000 0.989 118 I CA -0.551 60.585 61.300 -0.274 0.000 1.188 118 I CB 0.423 38.371 38.000 -0.088 0.000 1.342 118 I HN 0.351 nan 8.210 nan 0.000 0.457 119 F N 3.147 123.116 119.950 0.032 0.000 2.541 119 F HA 0.430 4.957 4.527 -0.000 0.000 0.331 119 F C 0.305 176.116 175.800 0.019 0.000 1.057 119 F CA -1.090 56.925 58.000 0.026 0.000 0.975 119 F CB 0.738 39.752 39.000 0.024 0.000 1.246 119 F HN 0.428 nan 8.300 nan 0.000 0.484 120 D N -0.903 119.623 120.400 0.210 0.000 2.432 120 D HA 0.175 4.815 4.640 -0.000 0.000 0.258 120 D C 0.509 176.872 176.300 0.105 0.000 1.146 120 D CA -0.535 53.536 54.000 0.118 0.000 1.015 120 D CB 0.349 41.196 40.800 0.079 0.000 1.107 120 D HN 0.656 nan 8.370 nan 0.000 0.529 121 E N -0.775 119.462 120.200 0.063 0.000 2.219 121 E HA -0.167 4.183 4.350 -0.000 0.000 0.198 121 E C 1.154 177.773 176.600 0.033 0.000 0.998 121 E CA 0.790 57.214 56.400 0.040 0.000 0.818 121 E CB -0.029 29.686 29.700 0.025 0.000 0.741 121 E HN 0.314 nan 8.360 nan 0.000 0.477 122 K N -0.352 120.074 120.400 0.044 0.000 2.487 122 K HA 0.037 4.357 4.320 -0.000 0.000 0.192 122 K C 1.143 177.769 176.600 0.043 0.000 1.027 122 K CA 0.695 57.004 56.287 0.036 0.000 1.054 122 K CB 0.564 33.087 32.500 0.038 0.000 0.824 122 K HN 0.279 nan 8.250 nan 0.000 0.510 123 G N 2.171 111.011 108.800 0.066 0.000 2.143 123 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.248 123 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.248 123 G C -0.205 174.810 174.900 0.191 0.000 0.991 123 G CA 0.039 45.176 45.100 0.061 0.000 0.689 123 G HN 0.311 nan 8.290 nan 0.000 0.522 124 R N -0.602 120.018 120.500 0.201 0.000 2.312 124 R HA 0.531 4.871 4.340 -0.000 0.000 0.311 124 R C 0.453 176.879 176.300 0.211 0.000 1.004 124 R CA -0.962 55.251 56.100 0.187 0.000 0.902 124 R CB 1.296 31.656 30.300 0.101 0.000 1.073 124 R HN 0.216 nan 8.270 nan 0.000 0.457 125 L N 2.608 123.928 121.223 0.161 0.000 2.559 125 L HA -0.086 4.254 4.340 -0.000 0.000 0.274 125 L C 0.137 176.974 176.870 -0.055 0.000 1.205 125 L CA 0.728 55.523 54.840 -0.075 0.000 0.907 125 L CB 0.601 42.604 42.059 -0.094 0.000 1.153 125 L HN 0.812 nan 8.230 nan 0.000 0.490 126 C N 3.021 122.259 119.300 -0.102 0.000 2.800 126 C HA 0.361 4.820 4.460 -0.000 0.000 0.379 126 C C 0.459 175.442 174.990 -0.012 0.000 1.304 126 C CA -0.384 58.617 59.018 -0.028 0.000 1.960 126 C CB -0.215 27.523 27.740 -0.003 0.000 2.599 126 C HN 0.869 nan 8.230 nan 0.000 0.578 127 C N 0.568 119.825 119.300 -0.071 0.000 2.891 127 C HA 0.674 5.134 4.460 -0.000 0.000 0.342 127 C C -0.823 174.105 174.990 -0.103 0.000 1.126 127 C CA -0.246 58.762 59.018 -0.017 0.000 1.322 127 C CB 0.800 28.591 27.740 0.085 0.000 1.763 127 C HN 0.364 nan 8.230 nan 0.000 0.491 128 S N 3.050 118.703 115.700 -0.078 0.000 2.519 128 S HA 0.885 5.355 4.470 -0.000 0.000 0.309 128 S C -0.572 174.002 174.600 -0.044 0.000 1.100 128 S CA 0.086 58.239 58.200 -0.079 0.000 1.059 128 S CB 1.208 64.366 63.200 -0.070 0.000 1.008 128 S HN 1.696 nan 8.310 nan 0.000 0.478 129 S N 4.617 120.310 115.700 -0.012 0.000 2.588 129 S HA 0.723 5.193 4.470 -0.000 0.000 0.275 129 S C -1.367 173.263 174.600 0.051 0.000 1.130 129 S CA -0.988 57.218 58.200 0.010 0.000 0.855 129 S CB 1.566 64.776 63.200 0.017 0.000 1.116 129 S HN 0.755 nan 8.310 nan 0.000 0.472 130 R N 0.464 120.999 120.500 0.058 0.000 2.621 130 R HA 0.659 4.998 4.340 -0.000 0.000 0.292 130 R C -1.734 174.635 176.300 0.115 0.000 0.969 130 R CA -0.856 55.301 56.100 0.095 0.000 0.887 130 R CB 1.882 32.222 30.300 0.067 0.000 1.180 130 R HN 0.645 nan 8.270 nan 0.000 0.450 131 L N 1.256 122.588 121.223 0.183 0.000 2.376 131 L HA 0.439 4.779 4.340 -0.000 0.000 0.275 131 L C -0.980 176.038 176.870 0.247 0.000 0.987 131 L CA 0.062 55.020 54.840 0.196 0.000 0.828 131 L CB 2.311 44.491 42.059 0.203 0.000 1.249 131 L HN 0.502 nan 8.230 nan 0.000 0.409 132 T N 3.310 117.974 114.554 0.183 0.000 2.749 132 T HA 0.604 4.954 4.350 -0.000 0.000 0.287 132 T C 0.015 174.841 174.700 0.211 0.000 0.970 132 T CA -0.262 61.951 62.100 0.188 0.000 0.980 132 T CB 0.881 69.826 68.868 0.128 0.000 0.924 132 T HN 0.792 nan 8.240 nan 0.000 0.456 133 T N 0.005 114.714 114.554 0.258 0.000 2.950 133 T HA 0.837 5.187 4.350 -0.000 0.000 0.288 133 T C -0.454 174.356 174.700 0.184 0.000 1.035 133 T CA -1.075 61.159 62.100 0.223 0.000 1.028 133 T CB 1.758 70.789 68.868 0.271 0.000 1.109 133 T HN 0.632 nan 8.240 nan 0.000 0.514 134 A N 1.741 124.620 122.820 0.099 0.000 2.342 134 A HA 0.749 5.069 4.320 -0.000 0.000 0.323 134 A C -0.316 177.230 177.584 -0.063 0.000 1.125 134 A CA -1.061 50.938 52.037 -0.063 0.000 0.785 134 A CB 0.502 19.495 19.000 -0.011 0.000 1.221 134 A HN 0.901 nan 8.150 nan 0.000 0.463 135 I N 2.854 123.332 120.570 -0.154 0.000 2.342 135 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 135 I C -0.568 175.513 176.117 -0.059 0.000 1.010 135 I CA -0.030 61.235 61.300 -0.059 0.000 1.308 135 I CB 0.949 38.916 38.000 -0.054 0.000 1.400 135 I HN 0.469 nan 8.210 nan 0.000 0.488 136 L N 5.421 126.639 121.223 -0.008 0.000 2.346 136 L HA 0.495 4.835 4.340 -0.000 0.000 0.274 136 L C 0.042 176.919 176.870 0.011 0.000 1.007 136 L CA -0.797 54.042 54.840 -0.002 0.000 0.818 136 L CB 1.889 43.955 42.059 0.011 0.000 1.284 136 L HN 0.488 nan 8.230 nan 0.000 0.424 137 E N 0.000 120.204 120.200 0.007 0.000 2.725 137 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 137 E CA 0.000 56.407 56.400 0.011 0.000 0.976 137 E CB 0.000 29.704 29.700 0.006 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440