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 3ak9_1_L DATA FIRST_RESID 13 DATA SEQUENCE NLLYTRNDVS ESDKKATVEL LNRQVIQFID LSLITKQAHW NMRGANFIAV DATA SEQUENCE HEMLDGFRTA LTDHLDTMAE RAVQLGGVAL GTTQVINSKT PLKSYPLDIH DATA SEQUENCE NVQDHLKELA DRYAVVANDV RKAIGEAKDE DTADIFTAAS RDLDKFLWFI DATA SEQUENCE ESNIE 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.520 175.510 0.016 0.000 1.280 13 N CA 0.000 53.059 53.050 0.015 0.000 0.885 13 N CB 0.000 38.498 38.487 0.019 0.000 1.341 14 L N 1.409 122.641 121.223 0.015 0.000 2.461 14 L HA 0.285 4.626 4.340 0.002 0.000 0.272 14 L C 0.587 177.473 176.870 0.026 0.000 1.197 14 L CA -0.218 54.628 54.840 0.011 0.000 0.836 14 L CB 0.297 42.356 42.059 -0.000 0.000 1.105 14 L HN 0.295 nan 8.230 nan 0.000 0.477 15 L N 2.385 123.621 121.223 0.021 0.000 2.397 15 L HA 0.158 4.499 4.340 0.002 0.000 0.271 15 L C -0.134 176.767 176.870 0.051 0.000 1.148 15 L CA -0.344 54.523 54.840 0.045 0.000 0.825 15 L CB 0.292 42.369 42.059 0.030 0.000 1.117 15 L HN 0.428 nan 8.230 nan 0.000 0.456 16 Y N 2.439 122.736 120.300 -0.005 0.000 2.610 16 Y HA 0.150 4.701 4.550 0.002 0.000 0.332 16 Y C 0.347 176.243 175.900 -0.008 0.000 1.201 16 Y CA 0.563 58.659 58.100 -0.006 0.000 1.465 16 Y CB 0.822 39.279 38.460 -0.005 0.000 1.283 16 Y HN 0.567 nan 8.280 nan 0.000 0.563 17 T N 5.590 119.574 114.554 -0.949 0.000 2.894 17 T HA 0.346 4.697 4.350 0.002 0.000 0.309 17 T C 0.472 174.610 174.700 -0.936 0.000 1.208 17 T CA -0.838 60.826 62.100 -0.726 0.000 1.016 17 T CB 1.302 69.991 68.868 -0.298 0.000 1.192 17 T HN 0.818 nan 8.240 nan 0.000 0.491 18 R N 1.499 121.716 120.500 -0.472 0.000 2.237 18 R HA 0.056 4.397 4.340 0.002 0.000 0.219 18 R C 0.950 177.149 176.300 -0.168 0.000 1.080 18 R CA 0.158 56.125 56.100 -0.221 0.000 0.995 18 R CB -0.114 30.167 30.300 -0.032 0.000 0.875 18 R HN 0.462 nan 8.270 nan 0.000 0.462 19 N N 2.483 121.074 118.700 -0.180 0.000 2.411 19 N HA -0.107 4.635 4.740 0.002 0.000 0.265 19 N C -0.262 175.173 175.510 -0.125 0.000 1.266 19 N CA 0.469 53.443 53.050 -0.126 0.000 0.889 19 N CB 0.774 39.190 38.487 -0.118 0.000 1.069 19 N HN 0.167 nan 8.380 nan 0.000 0.476 20 D N 2.684 123.034 120.400 -0.083 0.000 2.388 20 D HA 0.008 4.649 4.640 0.002 0.000 0.221 20 D C 0.127 176.396 176.300 -0.053 0.000 1.133 20 D CA -0.353 53.608 54.000 -0.065 0.000 0.831 20 D CB -0.350 40.426 40.800 -0.040 0.000 0.962 20 D HN 0.099 nan 8.370 nan 0.000 0.502 21 V N 1.925 121.804 119.914 -0.059 0.000 2.752 21 V HA -0.034 4.088 4.120 0.002 0.000 0.306 21 V C 1.285 177.352 176.094 -0.044 0.000 1.099 21 V CA 0.165 62.435 62.300 -0.050 0.000 1.240 21 V CB 0.217 32.007 31.823 -0.056 0.000 0.887 21 V HN 0.502 nan 8.190 nan 0.000 0.499 22 S N 3.135 118.816 115.700 -0.031 0.000 2.568 22 S HA 0.022 4.493 4.470 0.002 0.000 0.282 22 S C 1.109 175.695 174.600 -0.024 0.000 1.338 22 S CA 0.370 58.556 58.200 -0.023 0.000 1.045 22 S CB 0.657 63.847 63.200 -0.016 0.000 0.873 22 S HN 0.864 nan 8.310 nan 0.000 0.516 23 E N 1.852 122.041 120.200 -0.017 0.000 2.070 23 E HA -0.228 4.123 4.350 0.002 0.000 0.197 23 E C 2.119 178.712 176.600 -0.011 0.000 1.004 23 E CA 1.817 58.209 56.400 -0.014 0.000 0.805 23 E CB -0.400 29.298 29.700 -0.003 0.000 0.744 23 E HN 0.929 nan 8.360 nan 0.000 0.451 24 S N 0.498 116.193 115.700 -0.008 0.000 2.368 24 S HA -0.191 4.280 4.470 0.002 0.000 0.225 24 S C 1.590 176.186 174.600 -0.007 0.000 1.030 24 S CA 1.453 59.650 58.200 -0.005 0.000 0.999 24 S CB -0.324 62.875 63.200 -0.003 0.000 0.844 24 S HN 0.239 nan 8.310 nan 0.000 0.459 25 D N 1.802 122.195 120.400 -0.012 0.000 2.117 25 D HA 0.009 4.650 4.640 0.002 0.000 0.198 25 D C 2.023 178.311 176.300 -0.020 0.000 0.982 25 D CA 1.109 55.100 54.000 -0.015 0.000 0.828 25 D CB -0.272 40.515 40.800 -0.021 0.000 0.967 25 D HN 0.518 nan 8.370 nan 0.000 0.464 26 K N 0.725 121.110 120.400 -0.025 0.000 2.009 26 K HA -0.127 4.195 4.320 0.002 0.000 0.210 26 K C 2.104 178.693 176.600 -0.019 0.000 1.049 26 K CA 1.105 57.373 56.287 -0.030 0.000 0.929 26 K CB 0.009 32.487 32.500 -0.037 0.000 0.714 26 K HN 0.075 nan 8.250 nan 0.000 0.440 27 K N 0.338 120.731 120.400 -0.011 0.000 2.057 27 K HA -0.103 4.218 4.320 0.002 0.000 0.207 27 K C 2.264 178.866 176.600 0.002 0.000 1.049 27 K CA 1.220 57.505 56.287 -0.004 0.000 0.931 27 K CB -0.153 32.347 32.500 -0.001 0.000 0.714 27 K HN 0.142 nan 8.250 nan 0.000 0.440 28 A N 1.003 123.825 122.820 0.003 0.000 1.902 28 A HA -0.149 4.173 4.320 0.002 0.000 0.217 28 A C 2.225 179.822 177.584 0.021 0.000 1.181 28 A CA 2.022 54.066 52.037 0.011 0.000 0.623 28 A CB -0.902 18.104 19.000 0.010 0.000 0.818 28 A HN 0.251 nan 8.150 nan 0.000 0.443 29 T N -0.396 114.164 114.554 0.010 0.000 2.777 29 T HA -0.083 4.268 4.350 0.002 0.000 0.266 29 T C 1.880 176.589 174.700 0.016 0.000 1.040 29 T CA 1.382 63.487 62.100 0.010 0.000 1.141 29 T CB -0.419 68.431 68.868 -0.031 0.000 0.868 29 T HN 0.141 nan 8.240 nan 0.000 0.444 30 V N 1.829 121.744 119.914 0.002 0.000 2.332 30 V HA -0.213 3.908 4.120 0.002 0.000 0.248 30 V C 2.635 178.743 176.094 0.024 0.000 1.055 30 V CA 1.955 64.258 62.300 0.005 0.000 1.038 30 V CB -0.587 31.234 31.823 -0.004 0.000 0.651 30 V HN 0.573 nan 8.190 nan 0.000 0.450 31 E N 0.110 120.326 120.200 0.026 0.000 2.051 31 E HA -0.221 4.130 4.350 0.002 0.000 0.192 31 E C 2.272 178.901 176.600 0.049 0.000 0.991 31 E CA 1.591 58.009 56.400 0.030 0.000 0.799 31 E CB -0.151 29.563 29.700 0.022 0.000 0.748 31 E HN 0.584 nan 8.360 nan 0.000 0.449 32 L N 0.569 121.838 121.223 0.077 0.000 2.012 32 L HA -0.230 4.111 4.340 0.002 0.000 0.210 32 L C 2.800 179.787 176.870 0.195 0.000 1.073 32 L CA 1.015 55.931 54.840 0.126 0.000 0.748 32 L CB -0.475 41.718 42.059 0.223 0.000 0.891 32 L HN 0.237 nan 8.230 nan 0.000 0.431 33 L N -0.418 120.935 121.223 0.217 0.000 2.017 33 L HA -0.227 4.114 4.340 0.002 0.000 0.208 33 L C 2.419 179.345 176.870 0.094 0.000 1.073 33 L CA 1.159 56.119 54.840 0.200 0.000 0.745 33 L CB -0.623 41.472 42.059 0.061 0.000 0.894 33 L HN 0.336 nan 8.230 nan 0.000 0.432 34 N N -0.043 118.690 118.700 0.055 0.000 2.223 34 N HA -0.143 4.599 4.740 0.002 0.000 0.185 34 N C 1.919 177.448 175.510 0.032 0.000 1.016 34 N CA 1.011 54.082 53.050 0.034 0.000 0.863 34 N CB -0.143 38.359 38.487 0.025 0.000 0.983 34 N HN 0.293 nan 8.380 nan 0.000 0.429 35 R N 0.578 121.095 120.500 0.029 0.000 2.091 35 R HA -0.069 4.272 4.340 0.002 0.000 0.238 35 R C 1.950 178.260 176.300 0.018 0.000 1.136 35 R CA 1.032 57.140 56.100 0.014 0.000 0.959 35 R CB -0.042 30.254 30.300 -0.007 0.000 0.856 35 R HN 0.301 nan 8.270 nan 0.000 0.437 36 Q N 0.139 119.938 119.800 -0.001 0.000 2.079 36 Q HA -0.082 4.260 4.340 0.002 0.000 0.200 36 Q C 2.355 178.383 176.000 0.048 0.000 0.974 36 Q CA 1.091 56.891 55.803 -0.004 0.000 0.840 36 Q CB -0.460 28.186 28.738 -0.154 0.000 0.898 36 Q HN 0.181 nan 8.270 nan 0.000 0.430 37 V N 1.596 121.515 119.914 0.007 0.000 2.282 37 V HA -0.287 3.834 4.120 0.002 0.000 0.249 37 V C 2.392 178.543 176.094 0.095 0.000 1.057 37 V CA 1.739 64.059 62.300 0.034 0.000 1.032 37 V CB -0.655 31.179 31.823 0.018 0.000 0.645 37 V HN 0.261 nan 8.190 nan 0.000 0.447 38 I N 0.417 121.031 120.570 0.073 0.000 2.163 38 I HA -0.355 3.817 4.170 0.002 0.000 0.243 38 I C 2.810 178.976 176.117 0.083 0.000 1.085 38 I CA 2.310 63.650 61.300 0.066 0.000 1.347 38 I CB -0.467 37.560 38.000 0.044 0.000 1.044 38 I HN 0.529 nan 8.210 nan 0.000 0.408 39 Q N -0.072 119.792 119.800 0.107 0.000 2.245 39 Q HA -0.147 4.194 4.340 0.002 0.000 0.201 39 Q C 2.096 178.139 176.000 0.071 0.000 0.955 39 Q CA 1.317 57.164 55.803 0.072 0.000 0.870 39 Q CB -0.474 28.287 28.738 0.038 0.000 0.945 39 Q HN 0.321 nan 8.270 nan 0.000 0.461 40 F N 1.497 121.415 119.950 -0.053 0.000 2.146 40 F HA -0.011 4.518 4.527 0.002 0.000 0.298 40 F C 2.068 177.844 175.800 -0.039 0.000 1.096 40 F CA 0.725 58.694 58.000 -0.052 0.000 1.275 40 F CB -0.141 38.853 39.000 -0.010 0.000 1.008 40 F HN 0.005 nan 8.300 nan 0.000 0.480 41 I N -0.377 120.290 120.570 0.161 0.000 2.179 41 I HA -0.293 3.878 4.170 0.002 0.000 0.242 41 I C 2.230 178.362 176.117 0.025 0.000 1.088 41 I CA 1.638 62.987 61.300 0.081 0.000 1.357 41 I CB -0.421 37.622 38.000 0.071 0.000 1.051 41 I HN 0.038 nan 8.210 nan 0.000 0.409 42 D N 0.929 121.338 120.400 0.015 0.000 2.117 42 D HA -0.201 4.440 4.640 0.002 0.000 0.197 42 D C 2.032 178.294 176.300 -0.064 0.000 0.987 42 D CA 1.184 55.177 54.000 -0.012 0.000 0.829 42 D CB -0.060 40.739 40.800 -0.002 0.000 0.961 42 D HN 0.112 nan 8.370 nan 0.000 0.460 43 L N 0.119 121.267 121.223 -0.125 0.000 2.131 43 L HA -0.092 4.249 4.340 0.002 0.000 0.210 43 L C 2.293 179.055 176.870 -0.180 0.000 1.092 43 L CA 1.380 56.082 54.840 -0.229 0.000 0.759 43 L CB -0.536 41.244 42.059 -0.465 0.000 0.903 43 L HN -0.085 nan 8.230 nan 0.000 0.435 44 S N -0.641 114.991 115.700 -0.114 0.000 2.368 44 S HA -0.139 4.333 4.470 0.002 0.000 0.225 44 S C 1.881 176.414 174.600 -0.112 0.000 1.030 44 S CA 1.541 59.694 58.200 -0.078 0.000 0.999 44 S CB -0.359 62.831 63.200 -0.016 0.000 0.844 44 S HN 0.430 nan 8.310 nan 0.000 0.459 45 L N 0.776 121.946 121.223 -0.087 0.000 2.027 45 L HA -0.080 4.261 4.340 0.002 0.000 0.206 45 L C 2.232 178.995 176.870 -0.180 0.000 1.074 45 L CA 1.165 55.949 54.840 -0.093 0.000 0.745 45 L CB -0.638 41.409 42.059 -0.021 0.000 0.898 45 L HN 0.283 nan 8.230 nan 0.000 0.433 46 I N -0.325 120.131 120.570 -0.190 0.000 2.208 46 I HA -0.288 3.883 4.170 0.002 0.000 0.245 46 I C 2.542 178.421 176.117 -0.396 0.000 1.097 46 I CA 1.527 62.621 61.300 -0.343 0.000 1.363 46 I CB -0.456 37.397 38.000 -0.246 0.000 1.051 46 I HN 0.270 nan 8.210 nan 0.000 0.413 47 T N 0.515 114.935 114.554 -0.223 0.000 2.684 47 T HA -0.172 4.179 4.350 0.002 0.000 0.267 47 T C 1.996 176.477 174.700 -0.365 0.000 1.036 47 T CA 1.116 63.114 62.100 -0.170 0.000 1.148 47 T CB -0.100 68.752 68.868 -0.027 0.000 0.863 47 T HN 0.162 nan 8.240 nan 0.000 0.436 48 K N 0.890 120.983 120.400 -0.513 0.000 2.057 48 K HA -0.066 4.255 4.320 0.002 0.000 0.207 48 K C 2.454 178.375 176.600 -1.131 0.000 1.049 48 K CA 1.177 56.880 56.287 -0.973 0.000 0.931 48 K CB -0.472 31.375 32.500 -1.089 0.000 0.714 48 K HN 0.297 nan 8.250 nan 0.000 0.440 49 Q N 0.826 120.250 119.800 -0.627 0.000 2.077 49 Q HA -0.126 4.216 4.340 0.002 0.000 0.206 49 Q C 1.802 177.713 176.000 -0.149 0.000 0.989 49 Q CA 2.222 57.893 55.803 -0.219 0.000 0.853 49 Q CB -0.337 28.294 28.738 -0.178 0.000 0.907 49 Q HN 0.277 nan 8.270 nan 0.000 0.418 50 A N -0.839 121.800 122.820 -0.301 0.000 1.897 50 A HA -0.183 4.139 4.320 0.002 0.000 0.215 50 A C 1.992 179.405 177.584 -0.285 0.000 1.181 50 A CA 1.648 53.511 52.037 -0.291 0.000 0.620 50 A CB -1.118 17.803 19.000 -0.132 0.000 0.821 50 A HN 0.727 nan 8.150 nan 0.000 0.443 51 H N -1.647 117.202 119.070 -0.369 0.000 2.353 51 H HA -0.230 4.328 4.556 0.002 0.000 0.298 51 H C 1.764 177.136 175.328 0.073 0.000 1.103 51 H CA 2.565 58.441 56.048 -0.286 0.000 1.293 51 H CB -0.195 29.227 29.762 -0.567 0.000 1.372 51 H HN 0.620 nan 8.280 nan 0.000 0.501 52 W N 0.301 121.654 121.300 0.089 0.000 2.418 52 W HA 0.047 4.708 4.660 0.002 0.000 0.292 52 W C 1.177 177.745 176.519 0.082 0.000 1.213 52 W CA 0.545 57.943 57.345 0.089 0.000 1.283 52 W CB -0.413 29.117 29.460 0.117 0.000 1.119 52 W HN 0.350 nan 8.180 nan 0.000 0.542 53 N N -0.021 118.833 118.700 0.257 0.000 2.204 53 N HA 0.072 4.813 4.740 0.002 0.000 0.219 53 N C 0.328 175.977 175.510 0.231 0.000 1.151 53 N CA 0.130 53.339 53.050 0.265 0.000 0.867 53 N CB 0.229 38.889 38.487 0.288 0.000 1.043 53 N HN 0.172 nan 8.380 nan 0.000 0.516 54 M N 0.492 120.138 119.600 0.077 0.000 2.314 54 M HA 0.513 4.995 4.480 0.002 0.000 0.342 54 M C -0.237 176.228 176.300 0.275 0.000 1.171 54 M CA -0.490 54.917 55.300 0.179 0.000 1.098 54 M CB 1.507 34.150 32.600 0.071 0.000 1.559 54 M HN -0.111 nan 8.290 nan 0.000 0.459 55 R N 1.056 121.695 120.500 0.232 0.000 2.663 55 R HA 0.954 5.295 4.340 0.002 0.000 0.267 55 R C -0.624 175.737 176.300 0.101 0.000 1.038 55 R CA -0.611 55.515 56.100 0.043 0.000 0.886 55 R CB 1.356 31.581 30.300 -0.126 0.000 1.249 55 R HN 1.194 nan 8.270 nan 0.000 0.463 56 G N 0.278 109.111 108.800 0.056 0.000 2.298 56 G HA2 0.325 4.286 3.960 0.002 0.000 0.309 56 G HA3 0.325 4.286 3.960 0.002 0.000 0.309 56 G C -1.085 173.870 174.900 0.090 0.000 1.279 56 G CA -0.523 44.615 45.100 0.063 0.000 1.042 56 G HN 0.930 nan 8.290 nan 0.000 0.480 57 A N -0.186 122.673 122.820 0.064 0.000 2.567 57 A HA 0.472 4.794 4.320 0.002 0.000 0.240 57 A C 1.306 178.930 177.584 0.066 0.000 1.053 57 A CA 1.812 53.881 52.037 0.053 0.000 0.755 57 A CB -0.268 18.751 19.000 0.031 0.000 0.978 57 A HN 2.557 nan 8.150 nan 0.000 0.507 58 N N 0.151 118.883 118.700 0.054 0.000 2.776 58 N HA -0.236 4.505 4.740 0.002 0.000 0.250 58 N C 0.039 175.566 175.510 0.029 0.000 1.112 58 N CA 1.447 54.509 53.050 0.019 0.000 0.733 58 N CB -1.968 36.508 38.487 -0.017 0.000 1.097 58 N HN 0.804 nan 8.380 nan 0.000 0.558 59 F N 0.653 120.580 119.950 -0.039 0.000 2.046 59 F HA -0.082 4.446 4.527 0.002 0.000 0.297 59 F C 2.068 177.841 175.800 -0.046 0.000 1.123 59 F CA 2.013 59.984 58.000 -0.048 0.000 1.199 59 F CB -0.584 38.373 39.000 -0.071 0.000 0.972 59 F HN 0.213 nan 8.300 nan 0.000 0.474 60 I N 0.881 121.321 120.570 -0.215 0.000 2.252 60 I HA -0.123 4.049 4.170 0.002 0.000 0.245 60 I C 2.370 178.308 176.117 -0.298 0.000 1.102 60 I CA 1.766 62.848 61.300 -0.364 0.000 1.385 60 I CB -1.082 36.901 38.000 -0.028 0.000 1.064 60 I HN 0.226 nan 8.210 nan 0.000 0.414 61 A N -0.597 122.103 122.820 -0.200 0.000 1.930 61 A HA -0.092 4.230 4.320 0.002 0.000 0.217 61 A C 2.343 179.775 177.584 -0.253 0.000 1.175 61 A CA 1.815 53.735 52.037 -0.195 0.000 0.627 61 A CB -1.080 17.823 19.000 -0.161 0.000 0.815 61 A HN 0.310 nan 8.150 nan 0.000 0.443 62 V N -0.512 119.245 119.914 -0.261 0.000 2.358 62 V HA -0.255 3.866 4.120 0.002 0.000 0.246 62 V C 2.427 178.333 176.094 -0.313 0.000 1.047 62 V CA 2.377 64.512 62.300 -0.275 0.000 1.035 62 V CB -1.019 30.691 31.823 -0.189 0.000 0.658 62 V HN 0.858 nan 8.190 nan 0.000 0.452 63 H N 0.873 119.624 119.070 -0.532 0.000 2.289 63 H HA -0.220 4.337 4.556 0.002 0.000 0.296 63 H C 2.273 177.460 175.328 -0.234 0.000 1.091 63 H CA 2.509 58.243 56.048 -0.523 0.000 1.274 63 H CB -0.014 29.088 29.762 -1.099 0.000 1.364 63 H HN 0.529 nan 8.280 nan 0.000 0.490 64 E N -0.224 119.824 120.200 -0.254 0.000 2.106 64 E HA -0.181 4.170 4.350 0.002 0.000 0.192 64 E C 2.387 178.788 176.600 -0.332 0.000 0.984 64 E CA 0.992 57.250 56.400 -0.238 0.000 0.806 64 E CB -0.137 29.475 29.700 -0.147 0.000 0.750 64 E HN 0.561 nan 8.360 nan 0.000 0.458 65 M N 0.817 120.176 119.600 -0.402 0.000 2.108 65 M HA -0.200 4.282 4.480 0.002 0.000 0.261 65 M C 1.958 177.687 176.300 -0.951 0.000 1.066 65 M CA 1.498 56.441 55.300 -0.596 0.000 1.107 65 M CB 0.002 32.248 32.600 -0.590 0.000 1.356 65 M HN 0.121 nan 8.290 nan 0.000 0.406 66 L N -0.187 120.569 121.223 -0.779 0.000 2.201 66 L HA -0.213 4.129 4.340 0.002 0.000 0.212 66 L C 1.813 178.348 176.870 -0.558 0.000 1.105 66 L CA 0.837 55.239 54.840 -0.730 0.000 0.775 66 L CB -0.869 40.941 42.059 -0.415 0.000 0.913 66 L HN 0.280 nan 8.230 nan 0.000 0.440 67 D N 0.206 120.285 120.400 -0.534 0.000 2.144 67 D HA -0.122 4.519 4.640 0.002 0.000 0.200 67 D C 2.137 178.262 176.300 -0.292 0.000 0.978 67 D CA 1.384 55.106 54.000 -0.462 0.000 0.833 67 D CB -0.189 40.363 40.800 -0.414 0.000 0.961 67 D HN 0.296 nan 8.370 nan 0.000 0.470 68 G N 0.089 108.711 108.800 -0.297 0.000 2.418 68 G HA2 -0.242 3.720 3.960 0.002 0.000 0.217 68 G HA3 -0.242 3.720 3.960 0.002 0.000 0.217 68 G C 1.346 176.196 174.900 -0.083 0.000 1.158 68 G CA 0.280 45.286 45.100 -0.155 0.000 0.771 68 G HN 0.148 nan 8.290 nan 0.000 0.545 69 F N 1.335 121.016 119.950 -0.449 0.000 2.126 69 F HA -0.010 4.518 4.527 0.002 0.000 0.299 69 F C 2.634 178.316 175.800 -0.196 0.000 1.096 69 F CA 1.071 58.704 58.000 -0.611 0.000 1.255 69 F CB -1.102 37.565 39.000 -0.556 0.000 0.997 69 F HN 0.116 nan 8.300 nan 0.000 0.479 70 R N 0.667 121.173 120.500 0.009 0.000 2.083 70 R HA -0.151 4.191 4.340 0.002 0.000 0.237 70 R C 2.055 178.368 176.300 0.022 0.000 1.137 70 R CA 2.426 58.514 56.100 -0.021 0.000 0.951 70 R CB -1.310 28.896 30.300 -0.155 0.000 0.851 70 R HN 0.210 nan 8.270 nan 0.000 0.434 71 T N 0.391 114.945 114.554 -0.000 0.000 2.684 71 T HA -0.159 4.193 4.350 0.002 0.000 0.267 71 T C 1.786 176.536 174.700 0.083 0.000 1.036 71 T CA 1.748 63.862 62.100 0.025 0.000 1.148 71 T CB -0.592 68.278 68.868 0.004 0.000 0.863 71 T HN 0.477 nan 8.240 nan 0.000 0.436 72 A N 0.960 123.880 122.820 0.167 0.000 1.930 72 A HA 0.075 4.397 4.320 0.002 0.000 0.217 72 A C 2.315 180.103 177.584 0.339 0.000 1.175 72 A CA 1.016 53.211 52.037 0.264 0.000 0.627 72 A CB -0.752 18.579 19.000 0.551 0.000 0.815 72 A HN 0.472 nan 8.150 nan 0.000 0.443 73 L N -0.742 120.695 121.223 0.358 0.000 2.046 73 L HA -0.171 4.171 4.340 0.002 0.000 0.208 73 L C 2.777 179.835 176.870 0.315 0.000 1.077 73 L CA 1.805 56.878 54.840 0.387 0.000 0.747 73 L CB -0.985 41.192 42.059 0.197 0.000 0.896 73 L HN 0.328 nan 8.230 nan 0.000 0.432 74 T N -1.152 113.503 114.554 0.169 0.000 2.746 74 T HA -0.231 4.120 4.350 0.002 0.000 0.267 74 T C 1.483 176.227 174.700 0.072 0.000 1.039 74 T CA 1.777 63.940 62.100 0.106 0.000 1.142 74 T CB -0.268 68.633 68.868 0.055 0.000 0.866 74 T HN 0.388 nan 8.240 nan 0.000 0.444 75 D N 0.522 120.940 120.400 0.030 0.000 2.097 75 D HA -0.156 4.485 4.640 0.002 0.000 0.195 75 D C 2.054 178.306 176.300 -0.079 0.000 0.989 75 D CA 1.180 55.141 54.000 -0.064 0.000 0.827 75 D CB -0.109 40.598 40.800 -0.154 0.000 0.966 75 D HN 0.431 nan 8.370 nan 0.000 0.456 76 H N -0.386 118.735 119.070 0.086 0.000 2.357 76 H HA -0.044 4.513 4.556 0.002 0.000 0.301 76 H C 2.319 177.595 175.328 -0.088 0.000 1.082 76 H CA 1.528 57.584 56.048 0.014 0.000 1.342 76 H CB -0.417 29.395 29.762 0.083 0.000 1.389 76 H HN 0.326 nan 8.280 nan 0.000 0.511 77 L N 0.144 121.423 121.223 0.093 0.000 2.141 77 L HA -0.016 4.325 4.340 0.002 0.000 0.209 77 L C 1.922 178.787 176.870 -0.008 0.000 1.094 77 L CA 2.036 56.867 54.840 -0.015 0.000 0.763 77 L CB -0.691 41.424 42.059 0.093 0.000 0.908 77 L HN -0.054 nan 8.230 nan 0.000 0.437 78 D N 0.092 120.499 120.400 0.011 0.000 2.123 78 D HA -0.202 4.439 4.640 0.002 0.000 0.196 78 D C 1.921 178.207 176.300 -0.024 0.000 0.992 78 D CA 2.003 56.000 54.000 -0.005 0.000 0.833 78 D CB -0.017 40.780 40.800 -0.004 0.000 0.954 78 D HN 0.448 nan 8.370 nan 0.000 0.455 79 T N -0.251 114.285 114.554 -0.030 0.000 2.746 79 T HA -0.137 4.215 4.350 0.002 0.000 0.267 79 T C 2.010 176.671 174.700 -0.065 0.000 1.039 79 T CA 1.139 63.213 62.100 -0.043 0.000 1.142 79 T CB -0.197 68.653 68.868 -0.030 0.000 0.866 79 T HN 0.210 nan 8.240 nan 0.000 0.444 80 M N 0.866 120.421 119.600 -0.074 0.000 2.086 80 M HA -0.035 4.447 4.480 0.002 0.000 0.261 80 M C 2.882 179.143 176.300 -0.064 0.000 1.067 80 M CA 1.588 56.833 55.300 -0.092 0.000 1.116 80 M CB -0.513 32.030 32.600 -0.095 0.000 1.348 80 M HN 0.308 nan 8.290 nan 0.000 0.407 81 A N 0.457 123.251 122.820 -0.043 0.000 1.908 81 A HA -0.197 4.125 4.320 0.002 0.000 0.218 81 A C 1.902 179.467 177.584 -0.032 0.000 1.181 81 A CA 1.893 53.915 52.037 -0.026 0.000 0.627 81 A CB -0.745 18.248 19.000 -0.012 0.000 0.818 81 A HN 0.564 nan 8.150 nan 0.000 0.445 82 E N -1.191 118.987 120.200 -0.037 0.000 2.208 82 E HA -0.164 4.187 4.350 0.002 0.000 0.193 82 E C 2.219 178.788 176.600 -0.053 0.000 0.988 82 E CA 0.885 57.262 56.400 -0.039 0.000 0.828 82 E CB -0.089 29.590 29.700 -0.035 0.000 0.763 82 E HN 0.450 nan 8.360 nan 0.000 0.478 83 R N 1.436 121.893 120.500 -0.072 0.000 2.081 83 R HA -0.091 4.250 4.340 0.002 0.000 0.235 83 R C 1.986 178.239 176.300 -0.078 0.000 1.131 83 R CA 1.619 57.664 56.100 -0.091 0.000 0.960 83 R CB -0.654 29.562 30.300 -0.139 0.000 0.856 83 R HN 0.146 nan 8.270 nan 0.000 0.436 84 A N -0.370 122.412 122.820 -0.062 0.000 1.902 84 A HA -0.093 4.229 4.320 0.002 0.000 0.217 84 A C 2.295 179.856 177.584 -0.038 0.000 1.181 84 A CA 1.776 53.786 52.037 -0.044 0.000 0.623 84 A CB -0.671 18.315 19.000 -0.025 0.000 0.818 84 A HN 0.180 nan 8.150 nan 0.000 0.443 85 V N -0.161 119.732 119.914 -0.034 0.000 2.427 85 V HA -0.308 3.813 4.120 0.002 0.000 0.248 85 V C 2.559 178.630 176.094 -0.039 0.000 1.051 85 V CA 2.164 64.447 62.300 -0.030 0.000 1.048 85 V CB -1.001 30.808 31.823 -0.022 0.000 0.666 85 V HN 0.638 nan 8.190 nan 0.000 0.456 86 Q N -0.251 119.520 119.800 -0.049 0.000 2.181 86 Q HA -0.126 4.216 4.340 0.002 0.000 0.205 86 Q C 1.953 177.912 176.000 -0.069 0.000 0.980 86 Q CA 1.380 57.148 55.803 -0.058 0.000 0.862 86 Q CB -0.200 28.501 28.738 -0.063 0.000 0.905 86 Q HN 0.548 nan 8.270 nan 0.000 0.429 87 L N -1.109 120.074 121.223 -0.066 0.000 2.591 87 L HA 0.160 4.502 4.340 0.002 0.000 0.228 87 L C 1.011 177.843 176.870 -0.064 0.000 1.133 87 L CA 0.382 55.180 54.840 -0.069 0.000 0.880 87 L CB 0.099 42.121 42.059 -0.063 0.000 1.033 87 L HN 0.440 nan 8.230 nan 0.000 0.450 88 G N -0.494 108.273 108.800 -0.055 0.000 2.176 88 G HA2 -0.200 3.762 3.960 0.002 0.000 0.232 88 G HA3 -0.200 3.762 3.960 0.002 0.000 0.232 88 G C 0.489 175.376 174.900 -0.022 0.000 0.986 88 G CA -0.257 44.818 45.100 -0.042 0.000 0.643 88 G HN 0.495 nan 8.290 nan 0.000 0.522 89 G N -1.136 107.651 108.800 -0.022 0.000 2.557 89 G HA2 0.646 4.608 3.960 0.002 0.000 0.292 89 G HA3 0.646 4.608 3.960 0.002 0.000 0.292 89 G C -0.248 174.648 174.900 -0.007 0.000 1.237 89 G CA -0.014 45.079 45.100 -0.011 0.000 0.978 89 G HN 0.920 nan 8.290 nan 0.000 0.498 90 V N 0.628 120.541 119.914 -0.001 0.000 2.398 90 V HA 0.577 4.698 4.120 0.002 0.000 0.286 90 V C 0.689 176.784 176.094 0.003 0.000 1.026 90 V CA -0.790 61.512 62.300 0.002 0.000 0.868 90 V CB 0.969 32.796 31.823 0.006 0.000 0.982 90 V HN 1.000 nan 8.190 nan 0.000 0.443 91 A N 6.404 129.225 122.820 0.002 0.000 2.409 91 A HA 0.702 5.024 4.320 0.002 0.000 0.262 91 A C -0.438 177.152 177.584 0.010 0.000 1.113 91 A CA -0.208 51.831 52.037 0.004 0.000 0.790 91 A CB 0.055 19.055 19.000 0.000 0.000 1.046 91 A HN 0.823 nan 8.150 nan 0.000 0.496 92 L N 3.087 124.318 121.223 0.014 0.000 2.294 92 L HA 0.583 4.925 4.340 0.002 0.000 0.283 92 L C 0.926 177.810 176.870 0.023 0.000 1.015 92 L CA -0.105 54.745 54.840 0.018 0.000 0.831 92 L CB 1.790 43.860 42.059 0.018 0.000 1.217 92 L HN 0.889 nan 8.230 nan 0.000 0.420 93 G N 0.659 109.473 108.800 0.024 0.000 4.530 93 G HA2 0.101 4.063 3.960 0.002 0.000 0.284 93 G HA3 0.101 4.063 3.960 0.002 0.000 0.284 93 G C 0.264 175.182 174.900 0.030 0.000 1.008 93 G CA -0.004 45.114 45.100 0.029 0.000 0.770 93 G HN 0.497 nan 8.290 nan 0.000 0.424 94 T N -2.793 111.777 114.554 0.027 0.000 2.882 94 T HA 0.358 4.710 4.350 0.002 0.000 0.287 94 T C 1.607 176.325 174.700 0.029 0.000 1.014 94 T CA 0.445 62.561 62.100 0.027 0.000 1.049 94 T CB 1.585 70.467 68.868 0.023 0.000 1.001 94 T HN -0.137 nan 8.240 nan 0.000 0.525 95 T N 1.604 116.177 114.554 0.031 0.000 2.699 95 T HA -0.181 4.171 4.350 0.002 0.000 0.268 95 T C 2.036 176.754 174.700 0.030 0.000 1.036 95 T CA 1.941 64.061 62.100 0.033 0.000 1.147 95 T CB -0.403 68.486 68.868 0.035 0.000 0.862 95 T HN 0.663 nan 8.240 nan 0.000 0.446 96 Q N 0.369 120.185 119.800 0.027 0.000 2.079 96 Q HA -0.000 4.341 4.340 0.002 0.000 0.200 96 Q C 2.536 178.550 176.000 0.023 0.000 0.974 96 Q CA 0.891 56.708 55.803 0.024 0.000 0.840 96 Q CB -0.735 28.016 28.738 0.021 0.000 0.898 96 Q HN 0.359 nan 8.270 nan 0.000 0.430 97 V N 0.583 120.511 119.914 0.023 0.000 2.295 97 V HA -0.239 3.883 4.120 0.002 0.000 0.246 97 V C 1.988 178.097 176.094 0.025 0.000 1.049 97 V CA 1.332 63.645 62.300 0.023 0.000 1.024 97 V CB -0.566 31.271 31.823 0.023 0.000 0.648 97 V HN 0.341 nan 8.190 nan 0.000 0.447 98 I N 0.947 121.534 120.570 0.028 0.000 2.163 98 I HA -0.243 3.929 4.170 0.002 0.000 0.243 98 I C 2.376 178.511 176.117 0.029 0.000 1.085 98 I CA 2.172 63.490 61.300 0.031 0.000 1.347 98 I CB -1.809 36.212 38.000 0.034 0.000 1.044 98 I HN 0.442 nan 8.210 nan 0.000 0.408 99 N N 0.907 119.625 118.700 0.030 0.000 2.149 99 N HA -0.159 4.582 4.740 0.002 0.000 0.188 99 N C 1.878 177.404 175.510 0.026 0.000 1.019 99 N CA 1.811 54.879 53.050 0.030 0.000 0.857 99 N CB 0.022 38.528 38.487 0.031 0.000 0.997 99 N HN 0.163 nan 8.380 nan 0.000 0.426 100 S N -0.661 115.052 115.700 0.023 0.000 2.406 100 S HA 0.071 4.542 4.470 0.002 0.000 0.228 100 S C 1.329 175.940 174.600 0.018 0.000 1.020 100 S CA 0.792 59.004 58.200 0.020 0.000 0.965 100 S CB 0.045 63.255 63.200 0.018 0.000 0.798 100 S HN 0.336 nan 8.310 nan 0.000 0.488 101 K N 0.589 121.001 120.400 0.019 0.000 2.380 101 K HA 0.185 4.507 4.320 0.002 0.000 0.198 101 K C 0.642 177.252 176.600 0.017 0.000 1.070 101 K CA 0.079 56.377 56.287 0.017 0.000 1.040 101 K CB 0.062 32.572 32.500 0.018 0.000 0.903 101 K HN 0.200 nan 8.250 nan 0.000 0.549 102 T N 3.934 118.501 114.554 0.020 0.000 2.928 102 T HA 0.061 4.413 4.350 0.002 0.000 0.305 102 T C -1.572 173.136 174.700 0.014 0.000 1.035 102 T CA -0.993 61.118 62.100 0.019 0.000 1.145 102 T CB 0.796 69.677 68.868 0.022 0.000 0.963 102 T HN 0.010 nan 8.240 nan 0.000 0.545 103 P HA 0.187 nan 4.420 nan 0.000 0.249 103 P C -0.035 177.269 177.300 0.007 0.000 1.229 103 P CA 0.182 63.285 63.100 0.004 0.000 0.788 103 P CB 0.182 31.880 31.700 -0.004 0.000 1.072 104 L N 0.703 121.933 121.223 0.012 0.000 2.292 104 L HA 0.313 4.654 4.340 0.002 0.000 0.284 104 L C 0.935 177.828 176.870 0.039 0.000 1.065 104 L CA -0.942 53.911 54.840 0.022 0.000 0.806 104 L CB 0.954 43.024 42.059 0.018 0.000 1.175 104 L HN -0.131 nan 8.230 nan 0.000 0.431 105 K N 2.316 122.741 120.400 0.042 0.000 2.489 105 K HA 0.012 4.334 4.320 0.002 0.000 0.278 105 K C 0.317 176.957 176.600 0.068 0.000 1.000 105 K CA -0.129 56.182 56.287 0.041 0.000 1.012 105 K CB 0.738 33.254 32.500 0.025 0.000 0.903 105 K HN 0.573 nan 8.250 nan 0.000 0.485 106 S N 3.537 119.272 115.700 0.059 0.000 2.626 106 S HA -0.147 4.325 4.470 0.002 0.000 0.303 106 S C -0.658 174.004 174.600 0.103 0.000 1.256 106 S CA -0.168 58.082 58.200 0.083 0.000 1.069 106 S CB -0.100 63.134 63.200 0.056 0.000 0.807 106 S HN 0.463 nan 8.310 nan 0.000 0.500 107 Y N 7.366 127.685 120.300 0.031 0.000 2.377 107 Y HA 0.340 4.892 4.550 0.002 0.000 0.330 107 Y C -1.665 174.253 175.900 0.030 0.000 1.108 107 Y CA -1.852 56.270 58.100 0.037 0.000 1.308 107 Y CB 0.539 39.033 38.460 0.058 0.000 1.216 107 Y HN 0.531 nan 8.280 nan 0.000 0.518 108 P HA 0.031 nan 4.420 nan 0.000 0.268 108 P C -0.086 177.188 177.300 -0.044 0.000 1.204 108 P CA 0.277 63.250 63.100 -0.211 0.000 0.768 108 P CB 1.039 32.539 31.700 -0.334 0.000 0.842 109 L N 1.617 122.851 121.223 0.019 0.000 2.607 109 L HA 0.068 4.409 4.340 0.002 0.000 0.228 109 L C 0.964 177.837 176.870 0.006 0.000 1.123 109 L CA 0.497 55.383 54.840 0.077 0.000 0.890 109 L CB -0.333 41.779 42.059 0.089 0.000 1.103 109 L HN 0.378 nan 8.230 nan 0.000 0.468 110 D N 0.269 120.629 120.400 -0.066 0.000 2.535 110 D HA 0.124 4.765 4.640 0.002 0.000 0.229 110 D C 0.404 176.597 176.300 -0.179 0.000 1.238 110 D CA -0.240 53.710 54.000 -0.083 0.000 0.824 110 D CB -0.161 40.626 40.800 -0.022 0.000 1.045 110 D HN 0.325 nan 8.370 nan 0.000 0.500 111 I N -2.992 117.400 120.570 -0.297 0.000 2.577 111 I HA 0.580 4.751 4.170 0.002 0.000 0.305 111 I C 0.025 175.876 176.117 -0.444 0.000 0.986 111 I CA -0.820 60.275 61.300 -0.342 0.000 1.189 111 I CB 1.728 39.465 38.000 -0.439 0.000 1.355 111 I HN -0.268 nan 8.210 nan 0.000 0.476 112 H N 0.474 119.580 119.070 0.061 0.000 2.998 112 H HA 0.198 4.756 4.556 0.002 0.000 0.223 112 H C 0.364 175.846 175.328 0.257 0.000 0.906 112 H CA -0.259 55.929 56.048 0.234 0.000 1.014 112 H CB 0.366 30.204 29.762 0.128 0.000 1.389 112 H HN 0.616 nan 8.280 nan 0.000 0.467 113 N N 1.635 120.477 118.700 0.237 0.000 2.458 113 N HA -0.076 4.665 4.740 0.002 0.000 0.258 113 N C 1.410 177.068 175.510 0.246 0.000 1.219 113 N CA 0.263 53.427 53.050 0.189 0.000 0.902 113 N CB 1.228 39.775 38.487 0.099 0.000 1.076 113 N HN 0.027 nan 8.380 nan 0.000 0.455 114 V N 3.208 123.255 119.914 0.221 0.000 2.324 114 V HA -0.266 3.855 4.120 0.002 0.000 0.250 114 V C 2.298 178.487 176.094 0.158 0.000 1.060 114 V CA 1.670 64.095 62.300 0.208 0.000 1.042 114 V CB -0.442 31.470 31.823 0.149 0.000 0.650 114 V HN 0.669 nan 8.190 nan 0.000 0.450 115 Q N -0.589 119.273 119.800 0.104 0.000 2.124 115 Q HA -0.193 4.148 4.340 0.002 0.000 0.202 115 Q C 2.055 178.090 176.000 0.057 0.000 0.977 115 Q CA 1.561 57.404 55.803 0.067 0.000 0.850 115 Q CB -0.513 28.252 28.738 0.044 0.000 0.901 115 Q HN 0.662 nan 8.270 nan 0.000 0.429 116 D N -0.357 120.066 120.400 0.039 0.000 2.117 116 D HA -0.117 4.524 4.640 0.002 0.000 0.198 116 D C 1.869 178.143 176.300 -0.044 0.000 0.982 116 D CA 1.045 55.023 54.000 -0.038 0.000 0.828 116 D CB -0.282 40.453 40.800 -0.108 0.000 0.967 116 D HN 0.429 nan 8.370 nan 0.000 0.464 117 H N 0.235 119.352 119.070 0.077 0.000 2.353 117 H HA 0.014 4.571 4.556 0.002 0.000 0.300 117 H C 2.271 177.678 175.328 0.132 0.000 1.090 117 H CA 0.762 56.899 56.048 0.148 0.000 1.327 117 H CB -0.085 29.780 29.762 0.171 0.000 1.383 117 H HN 0.037 nan 8.280 nan 0.000 0.508 118 L N 0.355 121.695 121.223 0.195 0.000 2.042 118 L HA -0.219 4.122 4.340 0.002 0.000 0.210 118 L C 2.213 179.141 176.870 0.096 0.000 1.076 118 L CA 1.448 56.355 54.840 0.113 0.000 0.749 118 L CB -0.262 41.836 42.059 0.065 0.000 0.893 118 L HN 0.259 nan 8.230 nan 0.000 0.432 119 K N -0.510 119.934 120.400 0.074 0.000 2.057 119 K HA -0.140 4.182 4.320 0.002 0.000 0.206 119 K C 2.091 178.731 176.600 0.066 0.000 1.050 119 K CA 1.035 57.354 56.287 0.052 0.000 0.935 119 K CB -0.020 32.492 32.500 0.021 0.000 0.715 119 K HN 0.231 nan 8.250 nan 0.000 0.439 120 E N 0.973 121.212 120.200 0.065 0.000 2.106 120 E HA -0.140 4.211 4.350 0.002 0.000 0.192 120 E C 2.149 178.905 176.600 0.260 0.000 0.984 120 E CA 0.884 57.330 56.400 0.077 0.000 0.806 120 E CB -0.136 29.488 29.700 -0.127 0.000 0.750 120 E HN 0.296 nan 8.360 nan 0.000 0.458 121 L N 0.679 122.094 121.223 0.320 0.000 2.046 121 L HA -0.164 4.178 4.340 0.002 0.000 0.208 121 L C 2.613 179.636 176.870 0.255 0.000 1.077 121 L CA 1.177 56.208 54.840 0.319 0.000 0.747 121 L CB -0.575 41.594 42.059 0.183 0.000 0.896 121 L HN 0.062 nan 8.230 nan 0.000 0.432 122 A N -0.019 122.888 122.820 0.146 0.000 1.908 122 A HA -0.262 4.060 4.320 0.002 0.000 0.218 122 A C 1.929 179.601 177.584 0.146 0.000 1.181 122 A CA 2.154 54.265 52.037 0.123 0.000 0.627 122 A CB -0.607 18.442 19.000 0.083 0.000 0.818 122 A HN 0.374 nan 8.150 nan 0.000 0.445 123 D N -0.620 119.855 120.400 0.125 0.000 2.123 123 D HA -0.134 4.507 4.640 0.002 0.000 0.196 123 D C 2.215 178.580 176.300 0.108 0.000 0.992 123 D CA 1.394 55.452 54.000 0.096 0.000 0.833 123 D CB -0.295 40.546 40.800 0.068 0.000 0.954 123 D HN 0.483 nan 8.370 nan 0.000 0.455 124 R N -0.892 119.702 120.500 0.157 0.000 2.093 124 R HA -0.031 4.311 4.340 0.002 0.000 0.224 124 R C 2.320 178.656 176.300 0.060 0.000 1.101 124 R CA 0.455 56.622 56.100 0.112 0.000 0.979 124 R CB -0.270 30.118 30.300 0.148 0.000 0.877 124 R HN 0.219 nan 8.270 nan 0.000 0.441 125 Y N 0.735 121.033 120.300 -0.003 0.000 2.207 125 Y HA -0.207 4.344 4.550 0.002 0.000 0.287 125 Y C 2.435 178.302 175.900 -0.055 0.000 1.156 125 Y CA 1.421 59.492 58.100 -0.048 0.000 1.182 125 Y CB -0.375 38.073 38.460 -0.021 0.000 0.979 125 Y HN 0.125 nan 8.280 nan 0.000 0.521 126 A N -0.849 122.044 122.820 0.122 0.000 1.930 126 A HA -0.119 4.203 4.320 0.002 0.000 0.217 126 A C 2.411 179.997 177.584 0.003 0.000 1.175 126 A CA 1.682 53.751 52.037 0.054 0.000 0.627 126 A CB -1.126 17.909 19.000 0.059 0.000 0.815 126 A HN 0.235 nan 8.150 nan 0.000 0.443 127 V N -0.306 119.605 119.914 -0.004 0.000 2.295 127 V HA -0.244 3.877 4.120 0.002 0.000 0.246 127 V C 2.591 178.647 176.094 -0.064 0.000 1.049 127 V CA 2.125 64.408 62.300 -0.028 0.000 1.024 127 V CB -0.787 31.024 31.823 -0.020 0.000 0.648 127 V HN 0.381 nan 8.190 nan 0.000 0.447 128 V N 0.210 120.054 119.914 -0.117 0.000 2.307 128 V HA -0.237 3.884 4.120 0.002 0.000 0.245 128 V C 2.713 178.719 176.094 -0.147 0.000 1.045 128 V CA 1.960 64.153 62.300 -0.180 0.000 1.024 128 V CB -1.227 30.363 31.823 -0.388 0.000 0.651 128 V HN 0.552 nan 8.190 nan 0.000 0.449 129 A N 0.645 123.384 122.820 -0.134 0.000 1.883 129 A HA -0.262 4.059 4.320 0.002 0.000 0.217 129 A C 2.060 179.601 177.584 -0.071 0.000 1.186 129 A CA 2.304 54.283 52.037 -0.096 0.000 0.624 129 A CB -0.726 18.241 19.000 -0.055 0.000 0.822 129 A HN 0.595 nan 8.150 nan 0.000 0.444 130 N N -0.287 118.380 118.700 -0.054 0.000 2.270 130 N HA -0.111 4.630 4.740 0.002 0.000 0.181 130 N C 1.413 176.887 175.510 -0.060 0.000 1.016 130 N CA 1.569 54.591 53.050 -0.047 0.000 0.870 130 N CB -0.432 38.037 38.487 -0.030 0.000 0.979 130 N HN 0.680 nan 8.380 nan 0.000 0.431 131 D N 0.128 120.488 120.400 -0.068 0.000 2.103 131 D HA -0.054 4.587 4.640 0.002 0.000 0.199 131 D C 1.855 178.078 176.300 -0.129 0.000 0.978 131 D CA 0.385 54.335 54.000 -0.084 0.000 0.829 131 D CB 0.050 40.806 40.800 -0.072 0.000 0.981 131 D HN -0.072 nan 8.370 nan 0.000 0.464 132 V N 0.280 120.122 119.914 -0.120 0.000 2.515 132 V HA -0.133 3.989 4.120 0.002 0.000 0.250 132 V C 2.377 178.364 176.094 -0.179 0.000 1.058 132 V CA 1.667 63.848 62.300 -0.198 0.000 1.064 132 V CB -0.433 31.366 31.823 -0.040 0.000 0.675 132 V HN 0.172 nan 8.190 nan 0.000 0.461 133 R N -0.233 120.204 120.500 -0.106 0.000 2.081 133 R HA -0.181 4.161 4.340 0.002 0.000 0.235 133 R C 2.368 178.624 176.300 -0.073 0.000 1.131 133 R CA 1.961 58.015 56.100 -0.076 0.000 0.960 133 R CB -0.159 30.105 30.300 -0.062 0.000 0.856 133 R HN 0.483 nan 8.270 nan 0.000 0.436 134 K N -0.532 119.816 120.400 -0.087 0.000 2.155 134 K HA -0.010 4.312 4.320 0.002 0.000 0.203 134 K C 1.944 178.490 176.600 -0.090 0.000 1.052 134 K CA 0.976 57.220 56.287 -0.072 0.000 0.948 134 K CB 0.031 32.492 32.500 -0.065 0.000 0.728 134 K HN 0.175 nan 8.250 nan 0.000 0.448 135 A N 1.477 124.187 122.820 -0.182 0.000 1.972 135 A HA -0.145 4.176 4.320 0.002 0.000 0.219 135 A C 2.025 179.588 177.584 -0.036 0.000 1.169 135 A CA 1.140 53.018 52.037 -0.265 0.000 0.635 135 A CB -0.597 17.934 19.000 -0.782 0.000 0.810 135 A HN 0.174 nan 8.150 nan 0.000 0.446 136 I N -0.213 120.372 120.570 0.024 0.000 2.118 136 I HA -0.286 3.885 4.170 0.002 0.000 0.241 136 I C 2.659 178.842 176.117 0.109 0.000 1.070 136 I CA 1.479 62.878 61.300 0.164 0.000 1.327 136 I CB -0.628 37.420 38.000 0.081 0.000 1.034 136 I HN 0.394 nan 8.210 nan 0.000 0.405 137 G N -0.294 108.533 108.800 0.045 0.000 2.443 137 G HA2 -0.155 3.806 3.960 0.002 0.000 0.219 137 G HA3 -0.155 3.806 3.960 0.002 0.000 0.219 137 G C 1.537 176.457 174.900 0.034 0.000 1.131 137 G CA 0.272 45.389 45.100 0.029 0.000 0.775 137 G HN 0.286 nan 8.290 nan 0.000 0.547 138 E N 0.585 120.811 120.200 0.042 0.000 2.358 138 E HA 0.106 4.457 4.350 0.002 0.000 0.195 138 E C 1.386 178.033 176.600 0.078 0.000 1.010 138 E CA 0.216 56.644 56.400 0.046 0.000 0.856 138 E CB 0.110 29.826 29.700 0.026 0.000 0.795 138 E HN 0.313 nan 8.360 nan 0.000 0.504 139 A N 1.713 124.610 122.820 0.127 0.000 2.376 139 A HA 0.103 4.425 4.320 0.002 0.000 0.298 139 A C 1.174 178.781 177.584 0.038 0.000 1.271 139 A CA -0.110 51.993 52.037 0.109 0.000 0.926 139 A CB 0.232 19.319 19.000 0.146 0.000 1.141 139 A HN -0.028 nan 8.150 nan 0.000 0.539 140 K N 1.877 122.288 120.400 0.018 0.000 2.217 140 K HA -0.105 4.217 4.320 0.002 0.000 0.202 140 K C 0.109 176.697 176.600 -0.019 0.000 1.051 140 K CA 0.878 57.164 56.287 -0.000 0.000 0.952 140 K CB 0.049 32.548 32.500 -0.002 0.000 0.736 140 K HN 0.813 nan 8.250 nan 0.000 0.453 141 D N 0.803 121.183 120.400 -0.033 0.000 2.358 141 D HA -0.020 4.622 4.640 0.002 0.000 0.258 141 D C 0.329 176.585 176.300 -0.072 0.000 1.223 141 D CA 0.184 54.150 54.000 -0.058 0.000 0.886 141 D CB 1.143 41.896 40.800 -0.079 0.000 1.120 141 D HN 0.065 nan 8.370 nan 0.000 0.482 142 E N 2.080 122.244 120.200 -0.059 0.000 2.110 142 E HA -0.151 4.200 4.350 0.002 0.000 0.193 142 E C 1.112 177.662 176.600 -0.083 0.000 0.988 142 E CA 1.077 57.442 56.400 -0.058 0.000 0.804 142 E CB 0.127 29.802 29.700 -0.043 0.000 0.745 142 E HN 0.538 nan 8.360 nan 0.000 0.458 143 D N -0.265 120.078 120.400 -0.095 0.000 2.144 143 D HA -0.107 4.534 4.640 0.002 0.000 0.199 143 D C 1.838 178.029 176.300 -0.181 0.000 0.984 143 D CA 1.381 55.313 54.000 -0.113 0.000 0.834 143 D CB -0.419 40.319 40.800 -0.103 0.000 0.955 143 D HN 0.143 nan 8.370 nan 0.000 0.465 144 T N 0.610 115.022 114.554 -0.236 0.000 2.777 144 T HA -0.071 4.281 4.350 0.002 0.000 0.266 144 T C 2.039 176.429 174.700 -0.516 0.000 1.040 144 T CA 1.344 63.175 62.100 -0.448 0.000 1.141 144 T CB -0.280 68.323 68.868 -0.442 0.000 0.868 144 T HN 0.181 nan 8.240 nan 0.000 0.444 145 A N 1.672 124.353 122.820 -0.232 0.000 1.908 145 A HA -0.210 4.111 4.320 0.002 0.000 0.218 145 A C 2.079 179.630 177.584 -0.055 0.000 1.181 145 A CA 2.273 54.270 52.037 -0.065 0.000 0.627 145 A CB -0.926 18.068 19.000 -0.010 0.000 0.818 145 A HN 0.550 nan 8.150 nan 0.000 0.445 146 D N -0.449 119.897 120.400 -0.090 0.000 2.117 146 D HA -0.114 4.528 4.640 0.002 0.000 0.197 146 D C 1.727 177.990 176.300 -0.062 0.000 0.987 146 D CA 1.374 55.339 54.000 -0.059 0.000 0.829 146 D CB -0.211 40.553 40.800 -0.059 0.000 0.961 146 D HN 0.492 nan 8.370 nan 0.000 0.460 147 I N -0.262 120.222 120.570 -0.142 0.000 2.163 147 I HA -0.269 3.902 4.170 0.002 0.000 0.243 147 I C 1.741 177.838 176.117 -0.032 0.000 1.085 147 I CA 0.719 61.941 61.300 -0.131 0.000 1.347 147 I CB -0.298 37.544 38.000 -0.263 0.000 1.044 147 I HN 0.066 nan 8.210 nan 0.000 0.408 148 F N 0.857 120.755 119.950 -0.087 0.000 2.234 148 F HA -0.154 4.374 4.527 0.002 0.000 0.299 148 F C 2.723 178.463 175.800 -0.101 0.000 1.087 148 F CA 1.224 59.159 58.000 -0.108 0.000 1.340 148 F CB -1.691 37.258 39.000 -0.084 0.000 1.031 148 F HN 0.044 nan 8.300 nan 0.000 0.500 149 T N -0.100 114.518 114.554 0.106 0.000 2.777 149 T HA -0.115 4.236 4.350 0.002 0.000 0.266 149 T C 2.348 177.037 174.700 -0.018 0.000 1.040 149 T CA 1.289 63.406 62.100 0.027 0.000 1.141 149 T CB -0.604 68.272 68.868 0.013 0.000 0.868 149 T HN 0.246 nan 8.240 nan 0.000 0.444 150 A N 1.506 124.323 122.820 -0.005 0.000 1.902 150 A HA 0.156 4.477 4.320 0.002 0.000 0.217 150 A C 2.635 180.123 177.584 -0.161 0.000 1.181 150 A CA 1.817 53.858 52.037 0.008 0.000 0.623 150 A CB -1.082 17.986 19.000 0.113 0.000 0.818 150 A HN 0.503 nan 8.150 nan 0.000 0.443 151 A N -0.886 121.743 122.820 -0.318 0.000 1.898 151 A HA -0.083 4.238 4.320 0.002 0.000 0.216 151 A C 2.490 179.887 177.584 -0.311 0.000 1.181 151 A CA 2.128 53.756 52.037 -0.682 0.000 0.620 151 A CB -0.942 17.852 19.000 -0.342 0.000 0.819 151 A HN 0.578 nan 8.150 nan 0.000 0.442 152 S N -0.666 114.946 115.700 -0.146 0.000 2.368 152 S HA -0.184 4.288 4.470 0.002 0.000 0.225 152 S C 2.185 176.679 174.600 -0.177 0.000 1.030 152 S CA 1.414 59.541 58.200 -0.121 0.000 0.999 152 S CB -0.359 62.800 63.200 -0.069 0.000 0.844 152 S HN 0.595 nan 8.310 nan 0.000 0.459 153 R N 0.543 120.942 120.500 -0.168 0.000 2.091 153 R HA -0.093 4.248 4.340 0.002 0.000 0.238 153 R C 1.994 178.114 176.300 -0.301 0.000 1.136 153 R CA 1.813 57.805 56.100 -0.180 0.000 0.959 153 R CB -0.428 29.802 30.300 -0.118 0.000 0.856 153 R HN 0.430 nan 8.270 nan 0.000 0.437 154 D N 0.192 120.351 120.400 -0.403 0.000 2.117 154 D HA -0.110 4.531 4.640 0.002 0.000 0.198 154 D C 1.895 177.528 176.300 -1.110 0.000 0.982 154 D CA 0.758 54.272 54.000 -0.810 0.000 0.828 154 D CB -0.041 40.378 40.800 -0.635 0.000 0.967 154 D HN 0.043 nan 8.370 nan 0.000 0.464 155 L N 1.053 121.916 121.223 -0.601 0.000 2.046 155 L HA -0.167 4.174 4.340 0.002 0.000 0.208 155 L C 1.688 178.412 176.870 -0.243 0.000 1.077 155 L CA 1.608 56.223 54.840 -0.375 0.000 0.747 155 L CB -0.820 41.095 42.059 -0.241 0.000 0.896 155 L HN 0.004 nan 8.230 nan 0.000 0.432 156 D N -0.455 119.810 120.400 -0.225 0.000 2.117 156 D HA -0.187 4.455 4.640 0.002 0.000 0.198 156 D C 2.164 178.417 176.300 -0.078 0.000 0.982 156 D CA 0.948 54.877 54.000 -0.118 0.000 0.828 156 D CB 0.049 40.783 40.800 -0.111 0.000 0.967 156 D HN 0.217 nan 8.370 nan 0.000 0.464 157 K N -0.210 120.068 120.400 -0.204 0.000 2.057 157 K HA -0.140 4.181 4.320 0.002 0.000 0.207 157 K C 1.880 178.397 176.600 -0.140 0.000 1.049 157 K CA 0.966 57.177 56.287 -0.127 0.000 0.931 157 K CB -0.109 32.213 32.500 -0.297 0.000 0.714 157 K HN -0.013 nan 8.250 nan 0.000 0.440 158 F N 1.162 120.881 119.950 -0.385 0.000 2.146 158 F HA -0.131 4.397 4.527 0.002 0.000 0.298 158 F C 2.172 177.761 175.800 -0.352 0.000 1.096 158 F CA 0.454 58.038 58.000 -0.694 0.000 1.275 158 F CB -1.187 37.156 39.000 -1.096 0.000 1.008 158 F HN 0.079 nan 8.300 nan 0.000 0.480 159 L N -0.383 120.872 121.223 0.053 0.000 2.012 159 L HA -0.205 4.136 4.340 0.002 0.000 0.210 159 L C 2.293 179.265 176.870 0.170 0.000 1.073 159 L CA 1.776 56.673 54.840 0.095 0.000 0.748 159 L CB -1.193 40.938 42.059 0.119 0.000 0.891 159 L HN 0.308 nan 8.230 nan 0.000 0.431 160 W N -0.322 120.996 121.300 0.029 0.000 2.335 160 W HA -0.255 4.406 4.660 0.002 0.000 0.311 160 W C 2.176 178.850 176.519 0.258 0.000 1.213 160 W CA 1.543 58.947 57.345 0.097 0.000 1.274 160 W CB -0.735 28.756 29.460 0.053 0.000 1.148 160 W HN 0.167 nan 8.180 nan 0.000 0.498 161 F N 0.722 120.514 119.950 -0.263 0.000 2.126 161 F HA -0.201 4.327 4.527 0.002 0.000 0.299 161 F C 2.359 178.057 175.800 -0.169 0.000 1.096 161 F CA 1.421 59.202 58.000 -0.366 0.000 1.255 161 F CB -1.445 37.547 39.000 -0.014 0.000 0.997 161 F HN -0.081 nan 8.300 nan 0.000 0.479 162 I N -0.169 120.486 120.570 0.143 0.000 2.142 162 I HA -0.284 3.888 4.170 0.002 0.000 0.240 162 I C 2.278 178.408 176.117 0.021 0.000 1.078 162 I CA 1.458 62.787 61.300 0.048 0.000 1.343 162 I CB -0.512 37.471 38.000 -0.029 0.000 1.046 162 I HN 0.106 nan 8.210 nan 0.000 0.405 163 E N 0.355 120.585 120.200 0.050 0.000 2.153 163 E HA -0.173 4.178 4.350 0.002 0.000 0.194 163 E C 2.189 178.811 176.600 0.037 0.000 0.988 163 E CA 1.403 57.841 56.400 0.062 0.000 0.811 163 E CB -0.077 29.692 29.700 0.115 0.000 0.746 163 E HN 0.360 nan 8.360 nan 0.000 0.466 164 S N 0.846 116.536 115.700 -0.016 0.000 2.515 164 S HA -0.006 4.465 4.470 0.002 0.000 0.231 164 S C 1.290 175.844 174.600 -0.076 0.000 0.987 164 S CA 0.330 58.496 58.200 -0.056 0.000 0.936 164 S CB -0.003 63.069 63.200 -0.213 0.000 0.766 164 S HN 0.256 nan 8.310 nan 0.000 0.528 165 N N 0.814 119.468 118.700 -0.076 0.000 2.336 165 N HA 0.218 4.959 4.740 0.002 0.000 0.189 165 N C -0.043 175.451 175.510 -0.026 0.000 1.113 165 N CA 0.163 53.170 53.050 -0.071 0.000 0.858 165 N CB 0.358 38.789 38.487 -0.093 0.000 0.970 165 N HN 0.393 nan 8.380 nan 0.000 0.471 166 I N 1.871 122.438 120.570 -0.004 0.000 2.441 166 I HA 0.027 4.198 4.170 0.002 0.000 0.287 166 I C 0.881 177.006 176.117 0.013 0.000 1.049 166 I CA -0.181 61.127 61.300 0.013 0.000 1.381 166 I CB 0.850 38.866 38.000 0.026 0.000 1.409 166 I HN -0.091 nan 8.210 nan 0.000 0.523 167 E N 0.000 120.208 120.200 0.013 0.000 2.725 167 E HA 0.000 4.351 4.350 0.002 0.000 0.291 167 E CA 0.000 56.408 56.400 0.013 0.000 0.976 167 E CB 0.000 29.707 29.700 0.012 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440