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 2fa5_1_B DATA FIRST_RESID 10 DATA SEQUENCE SPHPVLLNLE QFLPYRLSVL SNRISGNIAK VYGDRYGXAI PEWRVITILA DATA SEQUENCE LYPGSSASEV SDRTAXDKVA VSRAVARLLE RGFIRREXXX XXXXXSXLAL DATA SEQUENCE SPAGRQVYET VAPLVNEXEQ RLXSVFSAEE QQTLERLIDR LAKDGLPRXA 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.340 174.600 -0.434 0.000 1.055 10 S CA 0.000 58.087 58.200 -0.189 0.000 1.107 10 S CB 0.000 63.139 63.200 -0.101 0.000 0.593 11 P HA 0.319 nan 4.420 nan 0.000 0.271 11 P C -1.331 175.755 177.300 -0.356 0.000 1.216 11 P CA -0.173 62.732 63.100 -0.326 0.000 0.776 11 P CB 0.240 31.853 31.700 -0.144 0.000 0.881 12 H N 2.959 122.019 119.070 -0.017 0.000 2.683 12 H HA 0.244 4.800 4.556 -0.000 0.000 0.270 12 H C -1.616 173.697 175.328 -0.026 0.000 1.201 12 H CA -1.645 54.391 56.048 -0.021 0.000 1.277 12 H CB -0.048 29.701 29.762 -0.021 0.000 1.400 12 H HN 0.414 nan 8.280 nan 0.000 0.504 13 P HA 0.009 nan 4.420 nan 0.000 0.264 13 P C 0.105 177.411 177.300 0.009 0.000 1.193 13 P CA -0.230 62.882 63.100 0.020 0.000 0.763 13 P CB 1.235 32.937 31.700 0.005 0.000 0.810 14 V N 4.970 124.879 119.914 -0.010 0.000 2.455 14 V HA 0.057 4.177 4.120 0.000 0.000 0.273 14 V C 1.568 177.629 176.094 -0.056 0.000 1.045 14 V CA 0.044 62.322 62.300 -0.037 0.000 0.976 14 V CB 0.749 32.548 31.823 -0.041 0.000 0.993 14 V HN 0.506 nan 8.190 nan 0.000 0.475 15 L N 4.996 126.171 121.223 -0.081 0.000 2.672 15 L HA 0.397 4.737 4.340 0.000 0.000 0.236 15 L C 0.081 176.853 176.870 -0.164 0.000 1.092 15 L CA 0.436 55.217 54.840 -0.097 0.000 0.887 15 L CB 0.326 42.335 42.059 -0.082 0.000 1.168 15 L HN 0.417 nan 8.230 nan 0.000 0.502 16 L N 0.668 121.764 121.223 -0.212 0.000 2.457 16 L HA 0.299 4.639 4.340 0.000 0.000 0.266 16 L C -0.869 175.836 176.870 -0.276 0.000 0.979 16 L CA -0.317 54.310 54.840 -0.356 0.000 0.857 16 L CB 1.663 43.428 42.059 -0.490 0.000 1.213 16 L HN 0.034 nan 8.230 nan 0.000 0.418 17 N N 4.037 122.617 118.700 -0.200 0.000 2.739 17 N HA 0.185 4.925 4.740 0.000 0.000 0.266 17 N C 1.315 176.755 175.510 -0.118 0.000 1.168 17 N CA -0.290 52.687 53.050 -0.123 0.000 1.055 17 N CB 0.654 39.111 38.487 -0.049 0.000 1.393 17 N HN 0.562 nan 8.380 nan 0.000 0.514 18 L N 1.181 122.254 121.223 -0.249 0.000 2.034 18 L HA -0.295 4.045 4.340 0.000 0.000 0.217 18 L C 2.656 179.407 176.870 -0.198 0.000 1.077 18 L CA 1.362 55.959 54.840 -0.405 0.000 0.769 18 L CB -0.447 41.025 42.059 -0.978 0.000 0.890 18 L HN 0.631 nan 8.230 nan 0.000 0.435 19 E N 1.458 121.593 120.200 -0.109 0.000 2.333 19 E HA -0.270 4.080 4.350 0.000 0.000 0.198 19 E C 1.314 177.996 176.600 0.138 0.000 1.007 19 E CA 1.556 58.010 56.400 0.089 0.000 0.845 19 E CB -0.243 29.494 29.700 0.062 0.000 0.766 19 E HN 0.833 nan 8.360 nan 0.000 0.507 20 Q N -0.931 118.944 119.800 0.126 0.000 2.135 20 Q HA 0.239 4.579 4.340 0.000 0.000 0.222 20 Q C -0.576 175.550 176.000 0.209 0.000 0.808 20 Q CA -0.592 55.293 55.803 0.136 0.000 1.049 20 Q CB -0.169 28.624 28.738 0.092 0.000 1.168 20 Q HN 0.060 nan 8.270 nan 0.000 0.483 21 F N 2.158 122.142 119.950 0.057 0.000 2.361 21 F HA 0.210 4.737 4.527 -0.000 0.000 0.364 21 F C 1.007 176.876 175.800 0.115 0.000 1.120 21 F CA -1.585 56.455 58.000 0.066 0.000 1.102 21 F CB 0.995 40.018 39.000 0.038 0.000 1.183 21 F HN 0.008 nan 8.300 nan 0.000 0.476 22 L N 7.863 128.934 121.223 -0.253 0.000 2.010 22 L HA -0.187 4.153 4.340 0.000 0.000 0.219 22 L C -0.671 176.057 176.870 -0.237 0.000 1.077 22 L CA 2.558 57.265 54.840 -0.221 0.000 0.773 22 L CB -1.823 40.099 42.059 -0.229 0.000 0.892 22 L HN 0.446 nan 8.230 nan 0.000 0.436 23 P HA -0.226 nan 4.420 nan 0.000 0.215 23 P C 1.564 178.871 177.300 0.011 0.000 1.153 23 P CA 1.443 64.410 63.100 -0.220 0.000 0.853 23 P CB -0.190 31.338 31.700 -0.286 0.000 0.788 24 Y N 0.560 120.874 120.300 0.023 0.000 2.163 24 Y HA -0.150 4.400 4.550 -0.000 0.000 0.288 24 Y C 2.370 178.307 175.900 0.061 0.000 1.136 24 Y CA 1.492 59.666 58.100 0.123 0.000 1.147 24 Y CB -0.303 38.306 38.460 0.248 0.000 0.987 24 Y HN -0.274 nan 8.280 nan 0.000 0.509 25 R N 0.173 120.771 120.500 0.164 0.000 2.091 25 R HA -0.185 4.155 4.340 0.000 0.000 0.238 25 R C 2.243 178.521 176.300 -0.037 0.000 1.136 25 R CA 1.809 57.943 56.100 0.058 0.000 0.959 25 R CB -0.798 29.561 30.300 0.098 0.000 0.856 25 R HN 0.434 nan 8.270 nan 0.000 0.437 26 L N 0.673 121.874 121.223 -0.036 0.000 2.056 26 L HA -0.149 4.191 4.340 0.000 0.000 0.207 26 L C 2.749 179.585 176.870 -0.057 0.000 1.078 26 L CA 1.494 56.310 54.840 -0.039 0.000 0.749 26 L CB -0.536 41.500 42.059 -0.038 0.000 0.901 26 L HN 0.281 nan 8.230 nan 0.000 0.433 27 S N -0.701 114.949 115.700 -0.084 0.000 2.368 27 S HA -0.128 4.342 4.470 0.000 0.000 0.224 27 S C 1.920 176.439 174.600 -0.136 0.000 1.029 27 S CA 1.091 59.237 58.200 -0.091 0.000 0.988 27 S CB -0.767 62.384 63.200 -0.082 0.000 0.838 27 S HN 0.147 nan 8.310 nan 0.000 0.462 28 V N 1.999 121.765 119.914 -0.246 0.000 2.295 28 V HA -0.095 4.025 4.120 0.000 0.000 0.246 28 V C 2.536 178.564 176.094 -0.110 0.000 1.049 28 V CA 1.765 63.923 62.300 -0.236 0.000 1.024 28 V CB -0.951 30.649 31.823 -0.373 0.000 0.648 28 V HN 0.493 nan 8.190 nan 0.000 0.447 29 L N 0.163 121.340 121.223 -0.077 0.000 2.042 29 L HA -0.147 4.193 4.340 0.000 0.000 0.210 29 L C 2.606 179.469 176.870 -0.012 0.000 1.076 29 L CA 2.473 57.297 54.840 -0.027 0.000 0.749 29 L CB -0.865 41.192 42.059 -0.003 0.000 0.893 29 L HN 0.318 nan 8.230 nan 0.000 0.432 30 S N -0.603 115.089 115.700 -0.015 0.000 2.368 30 S HA -0.221 4.249 4.470 0.000 0.000 0.225 30 S C 1.823 176.429 174.600 0.010 0.000 1.030 30 S CA 1.832 60.036 58.200 0.006 0.000 0.999 30 S CB -0.567 62.636 63.200 0.005 0.000 0.844 30 S HN 0.720 nan 8.310 nan 0.000 0.459 31 N N 0.215 118.908 118.700 -0.011 0.000 2.104 31 N HA -0.088 4.652 4.740 0.000 0.000 0.190 31 N C 2.114 177.624 175.510 -0.000 0.000 1.024 31 N CA 1.186 54.233 53.050 -0.005 0.000 0.853 31 N CB -0.110 38.361 38.487 -0.027 0.000 1.008 31 N HN 0.378 nan 8.380 nan 0.000 0.424 32 R N 0.688 121.182 120.500 -0.010 0.000 2.075 32 R HA -0.004 4.336 4.340 0.000 0.000 0.232 32 R C 2.205 178.507 176.300 0.003 0.000 1.126 32 R CA 0.864 56.960 56.100 -0.007 0.000 0.963 32 R CB -0.293 30.000 30.300 -0.011 0.000 0.858 32 R HN 0.275 nan 8.270 nan 0.000 0.435 33 I N 0.431 121.010 120.570 0.015 0.000 2.179 33 I HA -0.274 3.896 4.170 0.000 0.000 0.242 33 I C 2.150 178.291 176.117 0.040 0.000 1.088 33 I CA 1.290 62.607 61.300 0.028 0.000 1.357 33 I CB -0.233 37.793 38.000 0.043 0.000 1.051 33 I HN 0.093 nan 8.210 nan 0.000 0.409 34 S N 0.706 116.438 115.700 0.053 0.000 2.382 34 S HA -0.126 4.344 4.470 0.000 0.000 0.228 34 S C 2.097 176.723 174.600 0.043 0.000 1.027 34 S CA 1.352 59.601 58.200 0.083 0.000 0.991 34 S CB -0.677 62.582 63.200 0.099 0.000 0.823 34 S HN 0.653 nan 8.310 nan 0.000 0.469 35 G N 1.571 110.379 108.800 0.013 0.000 2.422 35 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 35 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 35 G C 1.245 176.110 174.900 -0.058 0.000 1.146 35 G CA 0.727 45.814 45.100 -0.022 0.000 0.769 35 G HN 0.553 nan 8.290 nan 0.000 0.547 36 N N -0.036 118.640 118.700 -0.039 0.000 2.142 36 N HA 0.013 4.753 4.740 0.000 0.000 0.186 36 N C 2.138 177.599 175.510 -0.082 0.000 1.023 36 N CA 0.517 53.534 53.050 -0.054 0.000 0.852 36 N CB -0.105 38.365 38.487 -0.028 0.000 0.998 36 N HN 0.257 nan 8.380 nan 0.000 0.424 37 I N 1.051 121.589 120.570 -0.052 0.000 2.361 37 I HA -0.191 3.979 4.170 0.000 0.000 0.251 37 I C 2.252 178.219 176.117 -0.249 0.000 1.133 37 I CA 0.438 61.702 61.300 -0.060 0.000 1.413 37 I CB -0.204 37.839 38.000 0.071 0.000 1.073 37 I HN 0.165 nan 8.210 nan 0.000 0.424 38 A N 0.613 123.230 122.820 -0.339 0.000 2.121 38 A HA -0.158 4.162 4.320 0.000 0.000 0.218 38 A C 2.161 179.323 177.584 -0.704 0.000 1.154 38 A CA 1.088 52.628 52.037 -0.829 0.000 0.679 38 A CB -0.374 18.368 19.000 -0.430 0.000 0.795 38 A HN 0.335 nan 8.150 nan 0.000 0.458 39 K N -0.398 119.781 120.400 -0.369 0.000 2.362 39 K HA -0.022 4.298 4.320 0.000 0.000 0.200 39 K C 1.504 177.956 176.600 -0.248 0.000 1.046 39 K CA 1.075 57.211 56.287 -0.251 0.000 0.952 39 K CB -0.133 32.277 32.500 -0.151 0.000 0.753 39 K HN 0.344 nan 8.250 nan 0.000 0.466 40 V N 0.482 120.216 119.914 -0.300 0.000 2.591 40 V HA -0.191 3.929 4.120 0.000 0.000 0.249 40 V C 1.598 177.623 176.094 -0.114 0.000 1.053 40 V CA 1.451 63.642 62.300 -0.183 0.000 1.068 40 V CB -0.345 31.395 31.823 -0.138 0.000 0.689 40 V HN 0.401 nan 8.190 nan 0.000 0.462 41 Y N -1.732 118.490 120.300 -0.131 0.000 2.425 41 Y HA 0.592 5.142 4.550 0.000 0.000 0.261 41 Y C 1.938 177.872 175.900 0.056 0.000 1.084 41 Y CA 0.069 58.160 58.100 -0.016 0.000 1.248 41 Y CB -0.823 37.526 38.460 -0.185 0.000 1.270 41 Y HN -0.034 nan 8.280 nan 0.000 0.524 42 G N 1.861 110.450 108.800 -0.352 0.000 2.679 42 G HA2 -0.316 3.644 3.960 0.000 0.000 0.217 42 G HA3 -0.316 3.644 3.960 0.000 0.000 0.217 42 G C 0.999 175.919 174.900 0.034 0.000 1.267 42 G CA 1.896 46.927 45.100 -0.115 0.000 0.799 42 G HN 0.386 nan 8.290 nan 0.000 0.606 43 D N -0.370 120.013 120.400 -0.028 0.000 2.183 43 D HA -0.012 4.628 4.640 0.000 0.000 0.203 43 D C 2.359 178.646 176.300 -0.021 0.000 0.969 43 D CA 0.469 54.460 54.000 -0.014 0.000 0.842 43 D CB -0.216 40.560 40.800 -0.040 0.000 0.957 43 D HN 0.366 nan 8.370 nan 0.000 0.484 44 R N -0.414 120.058 120.500 -0.047 0.000 2.081 44 R HA -0.139 4.201 4.340 0.000 0.000 0.235 44 R C 1.000 177.136 176.300 -0.274 0.000 1.131 44 R CA 1.304 57.295 56.100 -0.182 0.000 0.960 44 R CB -0.091 30.075 30.300 -0.223 0.000 0.856 44 R HN 0.242 nan 8.270 nan 0.000 0.436 45 Y N -0.293 120.080 120.300 0.123 0.000 2.531 45 Y HA 0.325 4.875 4.550 0.000 0.000 0.249 45 Y C 0.876 176.884 175.900 0.180 0.000 1.168 45 Y CA 0.004 58.213 58.100 0.182 0.000 1.226 45 Y CB 1.090 39.698 38.460 0.247 0.000 1.177 45 Y HN 0.384 nan 8.280 nan 0.000 0.527 49 I N 0.840 121.597 120.570 0.312 0.000 2.151 49 I HA -0.136 4.034 4.170 0.000 0.000 0.243 49 I C -0.316 175.967 176.117 0.276 0.000 1.080 49 I CA 2.092 63.606 61.300 0.357 0.000 1.339 49 I CB -0.697 37.444 38.000 0.236 0.000 1.039 49 I HN 0.624 nan 8.210 nan 0.000 0.409 50 P HA -0.148 nan 4.420 nan 0.000 0.218 50 P C 1.223 178.581 177.300 0.097 0.000 1.149 50 P CA 1.500 64.669 63.100 0.116 0.000 0.817 50 P CB -0.008 31.742 31.700 0.083 0.000 0.785 51 E N -0.706 119.572 120.200 0.129 0.000 2.072 51 E HA -0.152 4.198 4.350 0.000 0.000 0.191 51 E C 2.015 178.669 176.600 0.090 0.000 0.985 51 E CA 0.849 57.312 56.400 0.107 0.000 0.801 51 E CB -0.616 29.169 29.700 0.141 0.000 0.750 51 E HN 0.358 nan 8.360 nan 0.000 0.452 52 W N 1.909 123.144 121.300 -0.108 0.000 2.358 52 W HA -0.219 4.441 4.660 0.000 0.000 0.303 52 W C 2.120 178.568 176.519 -0.120 0.000 1.208 52 W CA 1.234 58.416 57.345 -0.273 0.000 1.274 52 W CB -0.036 29.014 29.460 -0.683 0.000 1.138 52 W HN -0.006 nan 8.180 nan 0.000 0.515 53 R N 1.158 121.581 120.500 -0.129 0.000 2.091 53 R HA -0.177 4.163 4.340 0.000 0.000 0.238 53 R C 2.091 178.247 176.300 -0.240 0.000 1.136 53 R CA 2.489 58.464 56.100 -0.209 0.000 0.959 53 R CB -1.213 29.073 30.300 -0.024 0.000 0.856 53 R HN 0.138 nan 8.270 nan 0.000 0.437 54 V N 0.757 120.582 119.914 -0.149 0.000 2.332 54 V HA -0.248 3.872 4.120 0.000 0.000 0.248 54 V C 2.372 178.335 176.094 -0.218 0.000 1.055 54 V CA 2.077 64.298 62.300 -0.132 0.000 1.038 54 V CB -0.439 31.345 31.823 -0.064 0.000 0.651 54 V HN 0.315 nan 8.190 nan 0.000 0.450 55 I N 0.906 121.301 120.570 -0.291 0.000 2.163 55 I HA -0.275 3.895 4.170 0.000 0.000 0.243 55 I C 2.790 178.561 176.117 -0.576 0.000 1.085 55 I CA 2.175 63.242 61.300 -0.388 0.000 1.347 55 I CB -0.753 37.031 38.000 -0.359 0.000 1.044 55 I HN 0.547 nan 8.210 nan 0.000 0.408 56 T N -0.455 113.667 114.554 -0.719 0.000 2.788 56 T HA -0.131 4.219 4.350 0.000 0.000 0.268 56 T C 1.880 176.353 174.700 -0.379 0.000 1.044 56 T CA 0.865 62.614 62.100 -0.585 0.000 1.139 56 T CB -0.362 68.169 68.868 -0.563 0.000 0.867 56 T HN 0.095 nan 8.240 nan 0.000 0.454 57 I N 1.519 121.925 120.570 -0.273 0.000 2.202 57 I HA 0.020 4.190 4.170 0.000 0.000 0.242 57 I C 2.560 178.605 176.117 -0.120 0.000 1.091 57 I CA 0.993 62.226 61.300 -0.112 0.000 1.368 57 I CB -1.106 36.871 38.000 -0.038 0.000 1.058 57 I HN 0.327 nan 8.210 nan 0.000 0.410 58 L N 0.515 121.626 121.223 -0.187 0.000 2.201 58 L HA -0.128 4.213 4.340 0.000 0.000 0.212 58 L C 2.728 179.441 176.870 -0.263 0.000 1.105 58 L CA 0.954 55.691 54.840 -0.171 0.000 0.775 58 L CB -0.687 41.274 42.059 -0.163 0.000 0.913 58 L HN 0.166 nan 8.230 nan 0.000 0.440 59 A N 0.084 122.637 122.820 -0.444 0.000 1.930 59 A HA -0.174 4.146 4.320 0.000 0.000 0.217 59 A C 2.181 179.538 177.584 -0.378 0.000 1.175 59 A CA 1.379 53.082 52.037 -0.557 0.000 0.627 59 A CB -0.413 17.882 19.000 -1.175 0.000 0.815 59 A HN 0.314 nan 8.150 nan 0.000 0.443 60 L N -2.327 118.659 121.223 -0.396 0.000 2.162 60 L HA 0.133 4.473 4.340 0.000 0.000 0.205 60 L C -0.012 176.466 176.870 -0.654 0.000 1.086 60 L CA 1.320 55.835 54.840 -0.541 0.000 0.778 60 L CB -0.194 41.447 42.059 -0.697 0.000 0.928 60 L HN 0.386 nan 8.230 nan 0.000 0.446 61 Y N 0.179 120.410 120.300 -0.115 0.000 2.638 61 Y HA 0.458 5.008 4.550 -0.000 0.000 0.367 61 Y C -2.248 173.595 175.900 -0.094 0.000 1.001 61 Y CA -3.616 54.430 58.100 -0.089 0.000 1.133 61 Y CB -0.410 38.004 38.460 -0.077 0.000 1.199 61 Y HN 0.074 nan 8.280 nan 0.000 0.642 62 P HA 0.156 nan 4.420 nan 0.000 0.265 62 P C 1.018 178.319 177.300 0.003 0.000 1.193 62 P CA 1.386 64.471 63.100 -0.026 0.000 0.765 62 P CB 0.850 32.520 31.700 -0.049 0.000 0.823 63 G N 1.413 110.208 108.800 -0.010 0.000 2.176 63 G HA2 -0.220 3.740 3.960 0.000 0.000 0.232 63 G HA3 -0.220 3.740 3.960 0.000 0.000 0.232 63 G C 0.418 175.313 174.900 -0.008 0.000 0.986 63 G CA -0.160 44.935 45.100 -0.007 0.000 0.643 63 G HN 0.563 nan 8.290 nan 0.000 0.522 64 S N 0.750 116.448 115.700 -0.003 0.000 2.573 64 S HA 0.542 5.012 4.470 0.000 0.000 0.277 64 S C 0.903 175.488 174.600 -0.025 0.000 1.346 64 S CA 0.410 58.600 58.200 -0.017 0.000 1.034 64 S CB 1.228 64.422 63.200 -0.009 0.000 0.879 64 S HN 1.459 nan 8.310 nan 0.000 0.528 65 S N 1.250 116.931 115.700 -0.032 0.000 2.687 65 S HA 0.651 5.121 4.470 0.000 0.000 0.283 65 S C 1.175 175.758 174.600 -0.029 0.000 1.170 65 S CA -0.438 57.746 58.200 -0.028 0.000 1.008 65 S CB 1.248 64.431 63.200 -0.028 0.000 1.026 65 S HN 0.759 nan 8.310 nan 0.000 0.541 66 A N 1.255 124.061 122.820 -0.023 0.000 1.933 66 A HA -0.027 4.293 4.320 0.000 0.000 0.218 66 A C 2.360 179.930 177.584 -0.023 0.000 1.175 66 A CA 1.918 53.942 52.037 -0.021 0.000 0.628 66 A CB -1.478 17.513 19.000 -0.015 0.000 0.814 66 A HN 0.918 nan 8.150 nan 0.000 0.444 67 S N -0.382 115.303 115.700 -0.024 0.000 2.370 67 S HA -0.212 4.258 4.470 0.000 0.000 0.226 67 S C 1.857 176.436 174.600 -0.035 0.000 1.033 67 S CA 1.802 59.986 58.200 -0.026 0.000 1.011 67 S CB -0.345 62.840 63.200 -0.025 0.000 0.852 67 S HN 0.689 nan 8.310 nan 0.000 0.457 68 E N 0.004 120.177 120.200 -0.045 0.000 2.150 68 E HA -0.057 4.293 4.350 0.000 0.000 0.193 68 E C 2.105 178.665 176.600 -0.067 0.000 0.985 68 E CA 1.111 57.471 56.400 -0.066 0.000 0.814 68 E CB -0.128 29.523 29.700 -0.083 0.000 0.752 68 E HN 0.356 nan 8.360 nan 0.000 0.466 69 V N 0.959 120.844 119.914 -0.049 0.000 2.343 69 V HA -0.258 3.862 4.120 0.000 0.000 0.247 69 V C 2.210 178.285 176.094 -0.031 0.000 1.051 69 V CA 1.924 64.201 62.300 -0.039 0.000 1.036 69 V CB -0.369 31.436 31.823 -0.031 0.000 0.654 69 V HN 0.213 nan 8.190 nan 0.000 0.451 70 S N -0.577 115.107 115.700 -0.026 0.000 2.383 70 S HA -0.222 4.248 4.470 0.000 0.000 0.227 70 S C 1.883 176.470 174.600 -0.022 0.000 1.026 70 S CA 1.475 59.664 58.200 -0.018 0.000 0.981 70 S CB -0.414 62.777 63.200 -0.014 0.000 0.818 70 S HN 0.731 nan 8.310 nan 0.000 0.472 71 D N 2.079 122.459 120.400 -0.033 0.000 2.088 71 D HA -0.190 4.450 4.640 0.000 0.000 0.191 71 D C 2.202 178.477 176.300 -0.040 0.000 0.992 71 D CA 1.368 55.346 54.000 -0.037 0.000 0.831 71 D CB -0.143 40.627 40.800 -0.049 0.000 0.973 71 D HN 0.479 nan 8.370 nan 0.000 0.447 72 R N 0.019 120.485 120.500 -0.057 0.000 2.152 72 R HA -0.084 4.256 4.340 0.000 0.000 0.232 72 R C 2.100 178.384 176.300 -0.026 0.000 1.117 72 R CA 1.839 57.905 56.100 -0.057 0.000 0.981 72 R CB -0.972 29.270 30.300 -0.096 0.000 0.870 72 R HN 0.249 nan 8.270 nan 0.000 0.451 73 T N -2.915 111.628 114.554 -0.018 0.000 3.044 73 T HA 0.472 4.822 4.350 0.000 0.000 0.250 73 T C 0.834 175.534 174.700 0.000 0.000 1.081 73 T CA 0.105 62.204 62.100 -0.003 0.000 1.040 73 T CB 0.134 69.002 68.868 0.001 0.000 0.962 73 T HN 0.628 nan 8.240 nan 0.000 0.506 77 K N 1.277 121.680 120.400 0.006 0.000 2.097 77 K HA -0.065 4.255 4.320 0.000 0.000 0.206 77 K C 1.735 178.337 176.600 0.004 0.000 1.049 77 K CA 1.335 57.624 56.287 0.002 0.000 0.933 77 K CB 0.054 32.554 32.500 -0.001 0.000 0.717 77 K HN 0.273 nan 8.250 nan 0.000 0.442 78 V N 1.346 121.265 119.914 0.007 0.000 2.358 78 V HA -0.236 3.884 4.120 0.000 0.000 0.246 78 V C 2.354 178.456 176.094 0.012 0.000 1.047 78 V CA 2.003 64.308 62.300 0.008 0.000 1.035 78 V CB -0.665 31.164 31.823 0.010 0.000 0.658 78 V HN 0.355 nan 8.190 nan 0.000 0.452 79 A N -0.186 122.643 122.820 0.015 0.000 1.933 79 A HA -0.140 4.180 4.320 0.000 0.000 0.218 79 A C 2.382 179.978 177.584 0.020 0.000 1.175 79 A CA 1.985 54.035 52.037 0.021 0.000 0.628 79 A CB -0.606 18.410 19.000 0.026 0.000 0.814 79 A HN 0.339 nan 8.150 nan 0.000 0.444 80 V N -0.314 119.608 119.914 0.014 0.000 2.358 80 V HA -0.193 3.927 4.120 0.000 0.000 0.246 80 V C 2.762 178.860 176.094 0.005 0.000 1.047 80 V CA 2.253 64.558 62.300 0.008 0.000 1.035 80 V CB -0.751 31.072 31.823 0.001 0.000 0.658 80 V HN 0.545 nan 8.190 nan 0.000 0.452 81 S N -0.574 115.129 115.700 0.004 0.000 2.382 81 S HA -0.217 4.253 4.470 0.000 0.000 0.228 81 S C 2.111 176.714 174.600 0.005 0.000 1.027 81 S CA 1.730 59.931 58.200 0.002 0.000 0.991 81 S CB -0.366 62.834 63.200 0.001 0.000 0.823 81 S HN 0.559 nan 8.310 nan 0.000 0.469 82 R N 1.252 121.758 120.500 0.009 0.000 2.081 82 R HA -0.058 4.282 4.340 0.000 0.000 0.235 82 R C 2.341 178.650 176.300 0.015 0.000 1.131 82 R CA 1.353 57.460 56.100 0.012 0.000 0.960 82 R CB -0.484 29.827 30.300 0.017 0.000 0.856 82 R HN 0.366 nan 8.270 nan 0.000 0.436 83 A N 0.414 123.246 122.820 0.021 0.000 1.902 83 A HA -0.091 4.229 4.320 0.000 0.000 0.217 83 A C 2.277 179.871 177.584 0.017 0.000 1.181 83 A CA 1.555 53.608 52.037 0.028 0.000 0.623 83 A CB -0.559 18.462 19.000 0.034 0.000 0.818 83 A HN 0.233 nan 8.150 nan 0.000 0.443 84 V N -0.095 119.824 119.914 0.007 0.000 2.343 84 V HA -0.263 3.857 4.120 0.000 0.000 0.247 84 V C 3.065 179.159 176.094 -0.001 0.000 1.051 84 V CA 1.959 64.259 62.300 0.001 0.000 1.036 84 V CB -1.243 30.577 31.823 -0.005 0.000 0.654 84 V HN 0.625 nan 8.190 nan 0.000 0.451 85 A N 0.019 122.837 122.820 -0.002 0.000 1.883 85 A HA -0.251 4.069 4.320 0.000 0.000 0.217 85 A C 2.366 179.942 177.584 -0.014 0.000 1.186 85 A CA 2.031 54.064 52.037 -0.007 0.000 0.624 85 A CB -0.501 18.497 19.000 -0.004 0.000 0.822 85 A HN 0.526 nan 8.150 nan 0.000 0.444 86 R N -0.677 119.817 120.500 -0.011 0.000 2.075 86 R HA 0.021 4.361 4.340 0.000 0.000 0.232 86 R C 2.024 178.292 176.300 -0.053 0.000 1.126 86 R CA 1.343 57.427 56.100 -0.025 0.000 0.963 86 R CB -0.462 29.834 30.300 -0.006 0.000 0.858 86 R HN 0.499 nan 8.270 nan 0.000 0.435 87 L N 0.479 121.686 121.223 -0.025 0.000 2.141 87 L HA -0.146 4.194 4.340 0.000 0.000 0.209 87 L C 2.214 179.064 176.870 -0.032 0.000 1.094 87 L CA 0.956 55.784 54.840 -0.021 0.000 0.763 87 L CB -0.268 41.820 42.059 0.049 0.000 0.908 87 L HN 0.203 nan 8.230 nan 0.000 0.437 88 L N -0.693 120.517 121.223 -0.022 0.000 2.072 88 L HA -0.175 4.165 4.340 0.000 0.000 0.205 88 L C 2.546 179.394 176.870 -0.038 0.000 1.079 88 L CA 0.834 55.664 54.840 -0.016 0.000 0.752 88 L CB -0.285 41.767 42.059 -0.010 0.000 0.906 88 L HN 0.182 nan 8.230 nan 0.000 0.436 89 E N 0.429 120.597 120.200 -0.054 0.000 2.110 89 E HA -0.235 4.115 4.350 0.000 0.000 0.193 89 E C 2.205 178.743 176.600 -0.104 0.000 0.988 89 E CA 1.119 57.482 56.400 -0.062 0.000 0.804 89 E CB 0.007 29.674 29.700 -0.055 0.000 0.745 89 E HN 0.154 nan 8.360 nan 0.000 0.458 90 R N -1.302 119.086 120.500 -0.185 0.000 2.275 90 R HA 0.025 4.365 4.340 0.000 0.000 0.199 90 R C 0.904 177.030 176.300 -0.290 0.000 0.989 90 R CA 0.908 56.797 56.100 -0.353 0.000 1.016 90 R CB 0.065 29.948 30.300 -0.696 0.000 0.918 90 R HN 0.277 nan 8.270 nan 0.000 0.473 91 G N -0.251 108.485 108.800 -0.106 0.000 2.143 91 G HA2 -0.230 3.730 3.960 0.000 0.000 0.248 91 G HA3 -0.230 3.730 3.960 0.000 0.000 0.248 91 G C 0.313 175.360 174.900 0.245 0.000 0.991 91 G CA 0.176 45.305 45.100 0.048 0.000 0.689 91 G HN 0.304 nan 8.290 nan 0.000 0.522 92 F N 0.304 120.254 119.950 -0.000 0.000 2.664 92 F HA 0.388 4.915 4.527 0.000 0.000 0.296 92 F C 1.775 177.556 175.800 -0.033 0.000 1.125 92 F CA 0.217 58.209 58.000 -0.013 0.000 1.444 92 F CB -0.100 38.892 39.000 -0.014 0.000 1.114 92 F HN 0.532 nan 8.300 nan 0.000 0.576 93 I N -1.180 119.482 120.570 0.152 0.000 3.074 93 I HA 0.636 4.806 4.170 0.000 0.000 0.310 93 I C -0.679 175.460 176.117 0.036 0.000 1.153 93 I CA -1.238 60.096 61.300 0.057 0.000 0.993 93 I CB 2.817 40.831 38.000 0.025 0.000 1.237 93 I HN -0.101 nan 8.210 nan 0.000 0.443 94 R N 1.943 122.451 120.500 0.012 0.000 2.774 94 R HA 0.668 5.008 4.340 0.000 0.000 0.272 94 R C -1.506 174.792 176.300 -0.002 0.000 1.000 94 R CA -1.113 54.991 56.100 0.008 0.000 0.906 94 R CB 1.814 32.120 30.300 0.009 0.000 1.227 94 R HN 0.698 nan 8.270 nan 0.000 0.468 95 R N 1.517 122.016 120.500 -0.002 0.000 2.428 95 R HA 0.164 4.504 4.340 0.000 0.000 0.294 95 R C -0.338 175.958 176.300 -0.006 0.000 1.000 95 R CA -0.667 55.429 56.100 -0.006 0.000 0.960 95 R CB 1.165 31.462 30.300 -0.005 0.000 1.076 95 R HN 0.946 nan 8.270 nan 0.000 0.475 108 A N 1.556 124.355 122.820 -0.034 0.000 2.609 108 A HA 0.829 5.149 4.320 0.000 0.000 0.291 108 A C -1.429 176.122 177.584 -0.056 0.000 1.096 108 A CA -0.602 51.404 52.037 -0.051 0.000 0.684 108 A CB 1.572 20.547 19.000 -0.042 0.000 1.282 108 A HN 0.570 nan 8.150 nan 0.000 0.412 109 L N 1.791 122.960 121.223 -0.090 0.000 2.439 109 L HA 0.383 4.723 4.340 0.000 0.000 0.269 109 L C 1.131 177.973 176.870 -0.047 0.000 1.179 109 L CA -0.174 54.613 54.840 -0.088 0.000 0.828 109 L CB 1.165 43.130 42.059 -0.158 0.000 1.106 109 L HN 0.919 nan 8.230 nan 0.000 0.467 110 S N 1.631 117.323 115.700 -0.014 0.000 2.713 110 S HA 0.407 4.877 4.470 0.000 0.000 0.283 110 S C -2.017 172.577 174.600 -0.010 0.000 1.161 110 S CA -1.341 56.864 58.200 0.008 0.000 0.999 110 S CB 1.533 64.766 63.200 0.055 0.000 1.039 110 S HN 0.365 nan 8.310 nan 0.000 0.548 111 P HA -0.028 nan 4.420 nan 0.000 0.218 111 P C 1.438 178.723 177.300 -0.026 0.000 1.148 111 P CA 1.809 64.903 63.100 -0.009 0.000 0.822 111 P CB -0.200 31.504 31.700 0.006 0.000 0.784 112 A N -0.357 122.460 122.820 -0.004 0.000 1.898 112 A HA -0.023 4.297 4.320 0.000 0.000 0.216 112 A C 2.453 179.863 177.584 -0.292 0.000 1.181 112 A CA 1.886 53.897 52.037 -0.044 0.000 0.620 112 A CB -1.759 17.327 19.000 0.143 0.000 0.819 112 A HN 0.273 nan 8.150 nan 0.000 0.442 113 G N -0.738 107.925 108.800 -0.228 0.000 2.422 113 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 113 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 113 G C 1.714 176.469 174.900 -0.240 0.000 1.140 113 G CA 0.936 45.818 45.100 -0.362 0.000 0.775 113 G HN 0.544 nan 8.290 nan 0.000 0.545 114 R N -0.195 120.228 120.500 -0.128 0.000 2.115 114 R HA -0.069 4.271 4.340 0.000 0.000 0.230 114 R C 2.525 178.824 176.300 -0.001 0.000 1.111 114 R CA 1.581 57.661 56.100 -0.033 0.000 0.976 114 R CB -0.176 30.110 30.300 -0.024 0.000 0.870 114 R HN 0.384 nan 8.270 nan 0.000 0.445 115 Q N 0.276 120.031 119.800 -0.075 0.000 2.084 115 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 115 Q C 1.812 177.749 176.000 -0.104 0.000 0.978 115 Q CA 1.962 57.728 55.803 -0.062 0.000 0.844 115 Q CB -0.242 28.461 28.738 -0.057 0.000 0.898 115 Q HN 0.226 nan 8.270 nan 0.000 0.426 116 V N 0.335 120.088 119.914 -0.267 0.000 2.295 116 V HA -0.238 3.882 4.120 0.000 0.000 0.246 116 V C 2.067 178.082 176.094 -0.130 0.000 1.049 116 V CA 1.987 64.027 62.300 -0.434 0.000 1.024 116 V CB -0.944 30.379 31.823 -0.833 0.000 0.648 116 V HN 0.484 nan 8.190 nan 0.000 0.447 117 Y N 1.627 121.849 120.300 -0.130 0.000 2.128 117 Y HA -0.268 4.282 4.550 -0.000 0.000 0.284 117 Y C 2.510 178.446 175.900 0.060 0.000 1.154 117 Y CA 2.183 60.304 58.100 0.035 0.000 1.149 117 Y CB -0.313 38.093 38.460 -0.089 0.000 0.976 117 Y HN 0.393 nan 8.280 nan 0.000 0.505 118 E N -1.329 118.853 120.200 -0.031 0.000 2.268 118 E HA -0.131 4.219 4.350 0.000 0.000 0.195 118 E C 1.900 178.448 176.600 -0.088 0.000 0.995 118 E CA 1.393 57.721 56.400 -0.119 0.000 0.836 118 E CB -0.113 29.578 29.700 -0.016 0.000 0.763 118 E HN 0.467 nan 8.360 nan 0.000 0.491 119 T N 0.217 114.746 114.554 -0.041 0.000 2.937 119 T HA -0.027 4.323 4.350 0.000 0.000 0.260 119 T C 2.054 176.749 174.700 -0.008 0.000 1.051 119 T CA 0.521 62.622 62.100 0.002 0.000 1.141 119 T CB 0.192 69.109 68.868 0.083 0.000 0.879 119 T HN -0.023 nan 8.240 nan 0.000 0.459 120 V N 1.518 121.408 119.914 -0.039 0.000 2.500 120 V HA 0.084 4.204 4.120 0.000 0.000 0.243 120 V C 2.884 178.925 176.094 -0.088 0.000 1.039 120 V CA 1.136 63.371 62.300 -0.108 0.000 1.053 120 V CB -1.109 30.494 31.823 -0.367 0.000 0.695 120 V HN 0.450 nan 8.190 nan 0.000 0.463 121 A N 1.026 123.833 122.820 -0.021 0.000 1.884 121 A HA -0.213 4.107 4.320 0.000 0.000 0.219 121 A C 0.535 178.093 177.584 -0.043 0.000 1.197 121 A CA 2.581 54.600 52.037 -0.030 0.000 0.637 121 A CB -2.065 16.674 19.000 -0.434 0.000 0.827 121 A HN 0.520 nan 8.150 nan 0.000 0.450 122 P HA -0.153 nan 4.420 nan 0.000 0.216 122 P C 1.426 178.712 177.300 -0.023 0.000 1.153 122 P CA 1.071 64.144 63.100 -0.045 0.000 0.858 122 P CB -0.177 31.495 31.700 -0.046 0.000 0.789 123 L N -1.589 119.618 121.223 -0.027 0.000 2.093 123 L HA -0.123 4.217 4.340 0.000 0.000 0.208 123 L C 2.336 179.197 176.870 -0.015 0.000 1.085 123 L CA 1.137 55.962 54.840 -0.025 0.000 0.755 123 L CB -1.060 40.978 42.059 -0.035 0.000 0.904 123 L HN -0.125 nan 8.230 nan 0.000 0.435 124 V N -0.145 119.767 119.914 -0.003 0.000 2.358 124 V HA -0.214 3.906 4.120 0.000 0.000 0.246 124 V C 2.264 178.392 176.094 0.056 0.000 1.047 124 V CA 1.533 63.857 62.300 0.041 0.000 1.035 124 V CB -0.603 31.297 31.823 0.127 0.000 0.658 124 V HN 0.467 nan 8.190 nan 0.000 0.452 125 N N 0.084 118.812 118.700 0.047 0.000 2.120 125 N HA -0.127 4.613 4.740 0.000 0.000 0.188 125 N C 1.204 176.730 175.510 0.026 0.000 1.024 125 N CA 0.752 53.825 53.050 0.039 0.000 0.852 125 N CB -0.098 38.401 38.487 0.021 0.000 1.003 125 N HN 0.711 nan 8.380 nan 0.000 0.424 129 Q N 0.920 120.740 119.800 0.034 0.000 2.084 129 Q HA -0.004 4.336 4.340 0.000 0.000 0.202 129 Q C 2.227 178.242 176.000 0.025 0.000 0.978 129 Q CA 1.707 57.529 55.803 0.031 0.000 0.844 129 Q CB -0.036 28.714 28.738 0.021 0.000 0.898 129 Q HN 0.135 nan 8.270 nan 0.000 0.426 130 R N 0.252 120.760 120.500 0.013 0.000 2.081 130 R HA -0.090 4.250 4.340 0.000 0.000 0.235 130 R C 1.268 177.566 176.300 -0.003 0.000 1.131 130 R CA 0.311 56.412 56.100 0.001 0.000 0.960 130 R CB -0.621 29.675 30.300 -0.007 0.000 0.856 130 R HN 0.156 nan 8.270 nan 0.000 0.436 134 V N -0.353 119.488 119.914 -0.121 0.000 3.623 134 V HA 0.563 4.684 4.120 0.000 0.000 0.271 134 V C 0.009 175.929 176.094 -0.290 0.000 1.248 134 V CA 0.055 62.212 62.300 -0.238 0.000 1.156 134 V CB -1.174 30.427 31.823 -0.370 0.000 0.870 134 V HN 0.337 nan 8.190 nan 0.000 0.453 135 F N 1.486 121.439 119.950 0.004 0.000 2.508 135 F HA 0.729 5.256 4.527 0.000 0.000 0.325 135 F C 0.842 176.645 175.800 0.004 0.000 1.090 135 F CA -0.818 57.185 58.000 0.005 0.000 0.945 135 F CB 1.960 40.963 39.000 0.005 0.000 1.156 135 F HN 0.120 nan 8.300 nan 0.000 0.463 136 S N 1.300 117.140 115.700 0.233 0.000 2.624 136 S HA 0.525 4.995 4.470 0.000 0.000 0.263 136 S C 1.153 175.808 174.600 0.091 0.000 1.287 136 S CA -0.207 58.065 58.200 0.119 0.000 0.990 136 S CB 1.211 64.462 63.200 0.085 0.000 0.950 136 S HN 0.828 nan 8.310 nan 0.000 0.561 137 A N 0.557 123.409 122.820 0.054 0.000 1.908 137 A HA -0.164 4.156 4.320 0.000 0.000 0.218 137 A C 2.167 179.756 177.584 0.008 0.000 1.181 137 A CA 1.931 53.986 52.037 0.030 0.000 0.627 137 A CB -1.342 17.671 19.000 0.021 0.000 0.818 137 A HN 1.029 nan 8.150 nan 0.000 0.445 138 E N -0.126 120.079 120.200 0.008 0.000 2.051 138 E HA -0.246 4.104 4.350 0.000 0.000 0.192 138 E C 1.907 178.483 176.600 -0.039 0.000 0.991 138 E CA 1.479 57.874 56.400 -0.010 0.000 0.799 138 E CB -0.205 29.496 29.700 0.001 0.000 0.748 138 E HN 0.751 nan 8.360 nan 0.000 0.449 139 E N 0.217 120.397 120.200 -0.033 0.000 2.077 139 E HA -0.271 4.079 4.350 0.000 0.000 0.193 139 E C 2.206 178.632 176.600 -0.290 0.000 0.989 139 E CA 1.374 57.700 56.400 -0.124 0.000 0.800 139 E CB -0.130 29.565 29.700 -0.008 0.000 0.746 139 E HN 0.321 nan 8.360 nan 0.000 0.452 140 Q N 1.208 120.887 119.800 -0.202 0.000 2.084 140 Q HA -0.263 4.077 4.340 0.000 0.000 0.202 140 Q C 2.215 178.123 176.000 -0.154 0.000 0.978 140 Q CA 1.845 57.521 55.803 -0.211 0.000 0.844 140 Q CB -0.038 28.674 28.738 -0.045 0.000 0.898 140 Q HN 0.234 nan 8.270 nan 0.000 0.426 141 Q N -0.817 118.926 119.800 -0.095 0.000 2.084 141 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 141 Q C 1.776 177.725 176.000 -0.084 0.000 0.978 141 Q CA 1.921 57.682 55.803 -0.069 0.000 0.844 141 Q CB -0.034 28.679 28.738 -0.042 0.000 0.898 141 Q HN 0.458 nan 8.270 nan 0.000 0.426 142 T N 1.548 116.039 114.554 -0.104 0.000 2.708 142 T HA -0.169 4.181 4.350 0.000 0.000 0.266 142 T C 1.700 176.327 174.700 -0.122 0.000 1.037 142 T CA 1.253 63.293 62.100 -0.100 0.000 1.146 142 T CB -0.324 68.484 68.868 -0.100 0.000 0.865 142 T HN 0.238 nan 8.240 nan 0.000 0.435 143 L N 1.520 122.627 121.223 -0.193 0.000 1.989 143 L HA -0.082 4.258 4.340 0.000 0.000 0.211 143 L C 2.300 179.100 176.870 -0.115 0.000 1.071 143 L CA 1.874 56.600 54.840 -0.191 0.000 0.749 143 L CB -0.794 41.074 42.059 -0.318 0.000 0.890 143 L HN 0.270 nan 8.230 nan 0.000 0.431 144 E N -0.782 119.356 120.200 -0.103 0.000 2.118 144 E HA -0.292 4.058 4.350 0.000 0.000 0.195 144 E C 2.322 178.893 176.600 -0.048 0.000 0.992 144 E CA 1.338 57.701 56.400 -0.061 0.000 0.804 144 E CB -0.213 29.458 29.700 -0.048 0.000 0.741 144 E HN 0.450 nan 8.360 nan 0.000 0.458 145 R N 0.769 121.238 120.500 -0.053 0.000 2.075 145 R HA -0.099 4.241 4.340 0.000 0.000 0.232 145 R C 2.285 178.563 176.300 -0.037 0.000 1.126 145 R CA 0.918 56.994 56.100 -0.040 0.000 0.963 145 R CB -0.072 30.204 30.300 -0.040 0.000 0.858 145 R HN 0.145 nan 8.270 nan 0.000 0.435 146 L N 0.234 121.429 121.223 -0.046 0.000 2.093 146 L HA -0.131 4.209 4.340 0.000 0.000 0.208 146 L C 2.382 179.231 176.870 -0.035 0.000 1.085 146 L CA 1.003 55.819 54.840 -0.040 0.000 0.755 146 L CB -0.291 41.740 42.059 -0.046 0.000 0.904 146 L HN 0.266 nan 8.230 nan 0.000 0.435 147 I N -0.077 120.470 120.570 -0.038 0.000 2.226 147 I HA -0.284 3.886 4.170 0.000 0.000 0.245 147 I C 2.038 178.142 176.117 -0.023 0.000 1.100 147 I CA 1.209 62.492 61.300 -0.030 0.000 1.374 147 I CB -0.345 37.639 38.000 -0.028 0.000 1.057 147 I HN 0.260 nan 8.210 nan 0.000 0.413 148 D N 0.717 121.104 120.400 -0.022 0.000 2.144 148 D HA -0.142 4.498 4.640 0.000 0.000 0.199 148 D C 2.330 178.620 176.300 -0.016 0.000 0.984 148 D CA 1.104 55.094 54.000 -0.017 0.000 0.834 148 D CB -0.173 40.618 40.800 -0.016 0.000 0.955 148 D HN 0.270 nan 8.370 nan 0.000 0.465 149 R N -0.033 120.456 120.500 -0.019 0.000 2.075 149 R HA 0.020 4.360 4.340 0.000 0.000 0.232 149 R C 2.498 178.788 176.300 -0.017 0.000 1.126 149 R CA 0.500 56.589 56.100 -0.017 0.000 0.963 149 R CB -0.287 30.002 30.300 -0.018 0.000 0.858 149 R HN 0.216 nan 8.270 nan 0.000 0.435 150 L N 0.101 121.312 121.223 -0.020 0.000 2.046 150 L HA -0.161 4.179 4.340 0.000 0.000 0.208 150 L C 2.631 179.491 176.870 -0.018 0.000 1.077 150 L CA 1.237 56.065 54.840 -0.021 0.000 0.747 150 L CB -0.506 41.537 42.059 -0.027 0.000 0.896 150 L HN 0.268 nan 8.230 nan 0.000 0.432 151 A N -0.465 122.346 122.820 -0.016 0.000 1.873 151 A HA -0.151 4.169 4.320 0.000 0.000 0.215 151 A C 2.331 179.909 177.584 -0.012 0.000 1.186 151 A CA 1.296 53.325 52.037 -0.013 0.000 0.616 151 A CB -0.192 18.801 19.000 -0.011 0.000 0.823 151 A HN 0.171 nan 8.150 nan 0.000 0.442 152 K N -0.385 120.008 120.400 -0.011 0.000 2.076 152 K HA -0.036 4.284 4.320 0.000 0.000 0.204 152 K C 0.797 177.392 176.600 -0.009 0.000 1.051 152 K CA 1.676 57.957 56.287 -0.010 0.000 0.949 152 K CB -0.324 32.170 32.500 -0.009 0.000 0.726 152 K HN 0.497 nan 8.250 nan 0.000 0.443 153 D N -1.277 119.117 120.400 -0.010 0.000 2.423 153 D HA 0.046 4.686 4.640 0.000 0.000 0.208 153 D C 1.583 177.878 176.300 -0.008 0.000 1.068 153 D CA 0.444 54.439 54.000 -0.008 0.000 0.860 153 D CB 0.401 41.197 40.800 -0.008 0.000 0.992 153 D HN 0.214 nan 8.370 nan 0.000 0.504 154 G N 0.546 109.340 108.800 -0.011 0.000 2.408 154 G HA2 -0.075 3.885 3.960 0.000 0.000 0.213 154 G HA3 -0.075 3.885 3.960 0.000 0.000 0.213 154 G C 1.533 176.427 174.900 -0.010 0.000 1.177 154 G CA 0.049 45.142 45.100 -0.012 0.000 0.802 154 G HN 0.146 nan 8.290 nan 0.000 0.533 155 L N 1.414 122.630 121.223 -0.011 0.000 2.013 155 L HA -0.083 4.257 4.340 0.000 0.000 0.212 155 L C 0.560 177.427 176.870 -0.004 0.000 1.073 155 L CA 1.476 56.311 54.840 -0.008 0.000 0.753 155 L CB -1.269 40.784 42.059 -0.009 0.000 0.890 155 L HN 0.262 nan 8.230 nan 0.000 0.432 156 P HA -0.104 nan 4.420 nan 0.000 0.225 156 P C 0.553 177.853 177.300 -0.000 0.000 1.148 156 P CA 0.981 64.079 63.100 -0.003 0.000 0.779 156 P CB 0.068 31.766 31.700 -0.004 0.000 0.780 159 A N 0.000 122.827 122.820 0.012 0.000 2.254 159 A HA 0.000 4.320 4.320 0.000 0.000 0.244 159 A CA 0.000 52.044 52.037 0.012 0.000 0.836 159 A CB 0.000 19.005 19.000 0.008 0.000 0.831 159 A HN 0.000 nan 8.150 nan 0.000 0.486