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 3muk_1_A DATA FIRST_RESID 40 DATA SEQUENCE MGSTNPPPPE TSNPNKPKRQ TNQLQYLLRV VLKTLWKHQF AWPFQQPVDA DATA SEQUENCE VKLNLPDYYK IIKTPMDMGT IKKRLENNYY WNAQECIQDF NTMFTNCYIY DATA SEQUENCE NKPGDDIVLM AEALEKLFLQ KINELPT 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 40 M HA 0.000 nan 4.480 nan 0.000 0.227 40 M C 0.000 176.307 176.300 0.012 0.000 1.140 40 M CA 0.000 55.306 55.300 0.009 0.000 0.988 40 M CB 0.000 32.606 32.600 0.010 0.000 1.302 41 G N 0.952 109.759 108.800 0.011 0.000 2.491 41 G HA2 0.494 4.284 3.960 -0.283 0.000 0.242 41 G HA3 0.494 4.284 3.960 -0.283 0.000 0.242 41 G C 0.399 175.310 174.900 0.018 0.000 1.266 41 G CA 0.438 45.547 45.100 0.014 0.000 0.844 41 G HN 1.002 nan 8.290 nan 0.000 0.571 42 S N 0.035 115.750 115.700 0.025 0.000 2.558 42 S HA 0.389 4.690 4.470 -0.283 0.000 0.288 42 S C 0.898 175.516 174.600 0.029 0.000 1.318 42 S CA 0.276 58.497 58.200 0.035 0.000 1.056 42 S CB 0.611 63.840 63.200 0.048 0.000 0.853 42 S HN 1.012 nan 8.310 nan 0.000 0.505 43 T N 0.863 115.434 114.554 0.028 0.000 2.907 43 T HA 0.509 4.689 4.350 -0.283 0.000 0.290 43 T C -0.656 174.053 174.700 0.015 0.000 1.066 43 T CA -1.180 60.927 62.100 0.013 0.000 1.012 43 T CB 0.906 69.770 68.868 -0.007 0.000 1.184 43 T HN 0.412 nan 8.240 nan 0.000 0.522 44 N N 2.129 120.820 118.700 -0.015 0.000 2.495 44 N HA 0.525 5.095 4.740 -0.283 0.000 0.280 44 N C -2.208 173.188 175.510 -0.191 0.000 1.168 44 N CA -1.230 51.771 53.050 -0.081 0.000 0.978 44 N CB 0.740 39.198 38.487 -0.047 0.000 1.191 44 N HN 0.605 nan 8.380 nan 0.000 0.497 45 P HA 0.326 nan 4.420 nan 0.000 0.276 45 P C -2.549 174.614 177.300 -0.229 0.000 1.261 45 P CA -0.886 62.029 63.100 -0.309 0.000 0.800 45 P CB -0.427 31.000 31.700 -0.456 0.000 1.066 46 P HA 0.201 nan 4.420 nan 0.000 0.269 46 P C -2.232 174.996 177.300 -0.121 0.000 1.215 46 P CA -0.958 62.076 63.100 -0.110 0.000 0.780 46 P CB -1.000 30.652 31.700 -0.079 0.000 0.898 47 P HA 0.267 nan 4.420 nan 0.000 0.272 47 P C -2.425 174.828 177.300 -0.077 0.000 1.240 47 P CA -1.291 61.760 63.100 -0.082 0.000 0.791 47 P CB -1.226 30.436 31.700 -0.064 0.000 0.978 48 P HA 0.055 nan 4.420 nan 0.000 0.268 48 P C 0.015 177.244 177.300 -0.119 0.000 1.208 48 P CA 0.033 63.084 63.100 -0.081 0.000 0.777 48 P CB 0.187 31.837 31.700 -0.082 0.000 0.875 49 E N 0.051 120.181 120.200 -0.118 0.000 2.383 49 E HA 0.135 4.315 4.350 -0.283 0.000 0.264 49 E C -0.147 176.252 176.600 -0.335 0.000 1.050 49 E CA -0.345 55.971 56.400 -0.140 0.000 0.896 49 E CB 0.261 29.940 29.700 -0.035 0.000 0.982 49 E HN 0.490 nan 8.360 nan 0.000 0.424 50 T N -1.053 113.325 114.554 -0.294 0.000 3.040 50 T HA 0.172 4.352 4.350 -0.283 0.000 0.266 50 T C 0.147 174.711 174.700 -0.228 0.000 1.005 50 T CA -0.002 61.844 62.100 -0.424 0.000 0.906 50 T CB 0.012 68.730 68.868 -0.250 0.000 1.082 50 T HN 0.483 nan 8.240 nan 0.000 0.531 51 S N 1.039 116.720 115.700 -0.033 0.000 2.536 51 S HA 0.708 5.009 4.470 -0.283 0.000 0.271 51 S C -1.640 173.062 174.600 0.171 0.000 1.134 51 S CA -0.813 57.461 58.200 0.124 0.000 0.897 51 S CB 2.112 65.338 63.200 0.043 0.000 1.094 51 S HN 0.144 nan 8.310 nan 0.000 0.473 52 N N 2.014 120.813 118.700 0.166 0.000 2.875 52 N HA 0.372 4.942 4.740 -0.283 0.000 0.253 52 N C -2.742 172.785 175.510 0.028 0.000 1.296 52 N CA -1.442 51.662 53.050 0.089 0.000 0.816 52 N CB 1.741 40.289 38.487 0.102 0.000 1.504 52 N HN 0.315 nan 8.380 nan 0.000 0.582 53 P HA 0.011 nan 4.420 nan 0.000 0.221 53 P C 0.473 177.772 177.300 -0.001 0.000 1.145 53 P CA 0.961 64.068 63.100 0.012 0.000 0.795 53 P CB 0.386 32.093 31.700 0.012 0.000 0.775 54 N N -0.887 117.808 118.700 -0.009 0.000 2.398 54 N HA -0.013 4.557 4.740 -0.283 0.000 0.188 54 N C 0.543 176.029 175.510 -0.040 0.000 1.122 54 N CA 0.354 53.392 53.050 -0.019 0.000 0.866 54 N CB -0.149 38.328 38.487 -0.017 0.000 0.970 54 N HN 0.256 nan 8.380 nan 0.000 0.462 55 K N 1.818 122.181 120.400 -0.062 0.000 2.234 55 K HA 0.292 4.442 4.320 -0.283 0.000 0.282 55 K C -2.617 173.941 176.600 -0.071 0.000 1.039 55 K CA -1.671 54.550 56.287 -0.110 0.000 0.928 55 K CB 0.961 33.326 32.500 -0.224 0.000 1.039 55 K HN -0.191 nan 8.250 nan 0.000 0.470 56 P HA 0.013 nan 4.420 nan 0.000 0.268 56 P C -1.487 175.977 177.300 0.274 0.000 1.204 56 P CA 0.093 63.232 63.100 0.065 0.000 0.768 56 P CB 0.520 32.112 31.700 -0.181 0.000 0.842 57 K N 1.590 122.212 120.400 0.371 0.000 2.536 57 K HA 0.732 4.883 4.320 -0.283 0.000 0.269 57 K C -0.900 175.759 176.600 0.099 0.000 0.965 57 K CA -1.186 55.257 56.287 0.260 0.000 0.860 57 K CB 2.488 35.038 32.500 0.084 0.000 1.423 57 K HN 0.251 nan 8.250 nan 0.000 0.438 58 R N 0.520 120.984 120.500 -0.060 0.000 2.774 58 R HA 0.242 4.412 4.340 -0.283 0.000 0.272 58 R C -1.397 174.852 176.300 -0.084 0.000 1.000 58 R CA -1.027 54.955 56.100 -0.197 0.000 0.906 58 R CB 2.531 32.509 30.300 -0.536 0.000 1.227 58 R HN 0.701 nan 8.270 nan 0.000 0.468 59 Q N 2.041 121.796 119.800 -0.074 0.000 2.425 59 Q HA 0.228 4.398 4.340 -0.283 0.000 0.254 59 Q C -0.999 174.968 176.000 -0.055 0.000 1.032 59 Q CA -0.359 55.428 55.803 -0.026 0.000 0.798 59 Q CB 1.366 30.101 28.738 -0.005 0.000 1.210 59 Q HN 0.739 nan 8.270 nan 0.000 0.491 60 T N 0.244 114.766 114.554 -0.055 0.000 2.944 60 T HA 0.301 4.482 4.350 -0.283 0.000 0.284 60 T C 1.078 175.767 174.700 -0.017 0.000 1.010 60 T CA -0.739 61.323 62.100 -0.064 0.000 1.025 60 T CB 1.077 69.886 68.868 -0.098 0.000 1.079 60 T HN 0.483 nan 8.240 nan 0.000 0.516 61 N N 0.748 119.435 118.700 -0.021 0.000 2.094 61 N HA -0.167 4.403 4.740 -0.283 0.000 0.191 61 N C 1.885 177.413 175.510 0.030 0.000 1.023 61 N CA 1.640 54.690 53.050 0.001 0.000 0.857 61 N CB -0.243 38.229 38.487 -0.024 0.000 1.013 61 N HN 0.680 nan 8.380 nan 0.000 0.426 62 Q N 0.370 120.172 119.800 0.004 0.000 2.079 62 Q HA 0.012 4.183 4.340 -0.283 0.000 0.200 62 Q C 2.365 178.427 176.000 0.103 0.000 0.974 62 Q CA 0.672 56.493 55.803 0.030 0.000 0.840 62 Q CB -0.090 28.641 28.738 -0.012 0.000 0.898 62 Q HN 0.355 nan 8.270 nan 0.000 0.430 63 L N 0.630 121.893 121.223 0.067 0.000 2.079 63 L HA -0.258 3.912 4.340 -0.283 0.000 0.210 63 L C 2.428 179.369 176.870 0.118 0.000 1.081 63 L CA 1.350 56.246 54.840 0.094 0.000 0.752 63 L CB -0.307 41.804 42.059 0.086 0.000 0.896 63 L HN 0.289 nan 8.230 nan 0.000 0.433 64 Q N -1.521 118.340 119.800 0.103 0.000 2.167 64 Q HA -0.241 3.929 4.340 -0.283 0.000 0.202 64 Q C 2.033 178.110 176.000 0.128 0.000 0.970 64 Q CA 1.633 57.494 55.803 0.097 0.000 0.855 64 Q CB -0.177 28.606 28.738 0.074 0.000 0.911 64 Q HN 0.486 nan 8.270 nan 0.000 0.438 65 Y N 1.132 121.443 120.300 0.018 0.000 2.163 65 Y HA -0.175 4.205 4.550 -0.284 0.000 0.288 65 Y C 1.833 177.753 175.900 0.033 0.000 1.136 65 Y CA 1.144 59.253 58.100 0.015 0.000 1.147 65 Y CB -0.169 38.288 38.460 -0.004 0.000 0.987 65 Y HN -0.007 nan 8.280 nan 0.000 0.509 66 L N -0.587 120.735 121.223 0.166 0.000 2.089 66 L HA -0.269 3.902 4.340 -0.283 0.000 0.213 66 L C 2.323 179.245 176.870 0.087 0.000 1.079 66 L CA 1.344 56.252 54.840 0.114 0.000 0.758 66 L CB -0.675 41.493 42.059 0.181 0.000 0.891 66 L HN 0.360 nan 8.230 nan 0.000 0.433 67 L N -0.099 121.168 121.223 0.073 0.000 2.022 67 L HA -0.114 4.056 4.340 -0.283 0.000 0.204 67 L C 3.084 179.944 176.870 -0.016 0.000 1.076 67 L CA 2.339 57.208 54.840 0.049 0.000 0.749 67 L CB -0.864 41.223 42.059 0.048 0.000 0.903 67 L HN 0.085 nan 8.230 nan 0.000 0.439 68 R N -0.978 119.498 120.500 -0.040 0.000 2.096 68 R HA -0.009 4.162 4.340 -0.283 0.000 0.235 68 R C 2.008 178.235 176.300 -0.122 0.000 1.127 68 R CA 2.137 58.201 56.100 -0.061 0.000 0.968 68 R CB -1.770 28.512 30.300 -0.031 0.000 0.861 68 R HN 0.429 nan 8.270 nan 0.000 0.440 69 V N -0.960 118.793 119.914 -0.268 0.000 2.599 69 V HA -0.004 3.946 4.120 -0.283 0.000 0.237 69 V C 2.408 178.353 176.094 -0.248 0.000 1.081 69 V CA 1.051 63.139 62.300 -0.354 0.000 1.107 69 V CB 0.641 31.986 31.823 -0.796 0.000 0.808 69 V HN 0.313 nan 8.190 nan 0.000 0.486 70 V N 0.053 119.798 119.914 -0.281 0.000 2.346 70 V HA -0.114 3.836 4.120 -0.283 0.000 0.244 70 V C 2.225 178.360 176.094 0.067 0.000 1.037 70 V CA 2.005 64.234 62.300 -0.119 0.000 1.029 70 V CB -0.241 31.512 31.823 -0.117 0.000 0.663 70 V HN 0.493 nan 8.190 nan 0.000 0.454 71 L N 0.810 122.113 121.223 0.134 0.000 2.095 71 L HA -0.041 4.129 4.340 -0.283 0.000 0.204 71 L C 2.713 179.717 176.870 0.223 0.000 1.080 71 L CA 2.173 57.179 54.840 0.277 0.000 0.759 71 L CB -0.635 41.603 42.059 0.300 0.000 0.914 71 L HN 0.301 nan 8.230 nan 0.000 0.439 72 K N -1.004 119.455 120.400 0.098 0.000 2.147 72 K HA -0.134 4.016 4.320 -0.283 0.000 0.205 72 K C 1.901 178.600 176.600 0.165 0.000 1.049 72 K CA 2.115 58.450 56.287 0.081 0.000 0.936 72 K CB -1.767 30.735 32.500 0.004 0.000 0.722 72 K HN 0.508 nan 8.250 nan 0.000 0.446 73 T N 0.766 115.397 114.554 0.128 0.000 2.668 73 T HA -0.040 4.141 4.350 -0.283 0.000 0.262 73 T C 1.880 176.702 174.700 0.203 0.000 1.045 73 T CA 1.254 63.432 62.100 0.130 0.000 1.152 73 T CB -0.251 68.656 68.868 0.064 0.000 0.864 73 T HN 0.231 nan 8.240 nan 0.000 0.419 74 L N 0.647 122.006 121.223 0.227 0.000 2.187 74 L HA -0.037 4.133 4.340 -0.283 0.000 0.213 74 L C 1.987 179.050 176.870 0.321 0.000 1.100 74 L CA 1.390 56.383 54.840 0.255 0.000 0.765 74 L CB -0.733 41.490 42.059 0.273 0.000 0.904 74 L HN 0.528 nan 8.230 nan 0.000 0.437 75 W N 0.218 121.611 121.300 0.155 0.000 2.467 75 W HA -0.128 4.364 4.660 -0.280 0.000 0.275 75 W C 1.770 178.383 176.519 0.157 0.000 1.239 75 W CA 0.910 58.346 57.345 0.152 0.000 1.266 75 W CB 0.145 29.677 29.460 0.119 0.000 1.112 75 W HN 0.163 nan 8.180 nan 0.000 0.576 76 K N -0.552 120.042 120.400 0.323 0.000 2.426 76 K HA -0.059 4.091 4.320 -0.283 0.000 0.193 76 K C 0.861 177.554 176.600 0.154 0.000 1.028 76 K CA -0.045 56.370 56.287 0.212 0.000 1.047 76 K CB -0.222 32.389 32.500 0.184 0.000 0.821 76 K HN -0.049 nan 8.250 nan 0.000 0.513 77 H N 2.314 121.430 119.070 0.076 0.000 2.871 77 H HA -0.066 4.324 4.556 -0.277 0.000 0.355 77 H C 1.177 176.522 175.328 0.028 0.000 1.092 77 H CA 0.771 56.834 56.048 0.025 0.000 1.420 77 H CB 1.095 30.880 29.762 0.039 0.000 1.400 77 H HN 0.234 nan 8.280 nan 0.000 0.604 78 Q N 3.172 122.715 119.800 -0.428 0.000 2.308 78 Q HA -0.147 4.023 4.340 -0.283 0.000 0.209 78 Q C 0.165 176.340 176.000 0.292 0.000 0.985 78 Q CA 1.550 57.246 55.803 -0.178 0.000 0.881 78 Q CB -0.031 28.439 28.738 -0.447 0.000 0.917 78 Q HN 0.458 nan 8.270 nan 0.000 0.443 79 F N -0.215 120.000 119.950 0.442 0.000 2.653 79 F HA 0.478 4.840 4.527 -0.276 0.000 0.304 79 F C 1.880 177.761 175.800 0.134 0.000 1.092 79 F CA -0.741 57.439 58.000 0.300 0.000 1.279 79 F CB -0.177 39.021 39.000 0.330 0.000 1.044 79 F HN 0.158 nan 8.300 nan 0.000 0.564 80 A N 1.264 124.290 122.820 0.343 0.000 1.968 80 A HA -0.125 4.025 4.320 -0.283 0.000 0.217 80 A C 2.116 179.710 177.584 0.017 0.000 1.169 80 A CA 1.124 53.262 52.037 0.169 0.000 0.638 80 A CB -1.175 17.858 19.000 0.056 0.000 0.812 80 A HN 0.610 nan 8.150 nan 0.000 0.446 81 W N 0.545 121.860 121.300 0.025 0.000 2.321 81 W HA -0.125 4.386 4.660 -0.248 0.000 0.306 81 W C -1.507 174.913 176.519 -0.166 0.000 1.217 81 W CA 1.598 58.880 57.345 -0.105 0.000 1.257 81 W CB -2.364 27.055 29.460 -0.068 0.000 1.145 81 W HN 0.279 nan 8.180 nan 0.000 0.509 82 P HA -0.114 nan 4.420 nan 0.000 0.225 82 P C 0.824 177.653 177.300 -0.785 0.000 1.148 82 P CA 1.485 64.040 63.100 -0.908 0.000 0.779 82 P CB -0.622 30.160 31.700 -1.529 0.000 0.780 83 F N -1.652 118.134 119.950 -0.274 0.000 2.682 83 F HA 0.246 4.549 4.527 -0.374 0.000 0.308 83 F C 1.805 177.485 175.800 -0.201 0.000 1.093 83 F CA 0.043 57.912 58.000 -0.220 0.000 1.244 83 F CB -0.387 38.496 39.000 -0.196 0.000 1.052 83 F HN -0.161 nan 8.300 nan 0.000 0.573 84 Q N 0.990 120.706 119.800 -0.140 0.000 2.365 84 Q HA 0.055 4.226 4.340 -0.283 0.000 0.203 84 Q C 0.102 176.097 176.000 -0.009 0.000 0.929 84 Q CA 0.194 55.836 55.803 -0.268 0.000 0.948 84 Q CB 0.261 28.642 28.738 -0.594 0.000 1.043 84 Q HN 0.333 nan 8.270 nan 0.000 0.505 85 Q N -1.631 118.161 119.800 -0.013 0.000 2.647 85 Q HA 0.393 4.564 4.340 -0.283 0.000 0.283 85 Q C -3.195 172.787 176.000 -0.031 0.000 0.943 85 Q CA -2.516 53.294 55.803 0.011 0.000 0.813 85 Q CB 0.340 29.085 28.738 0.011 0.000 1.477 85 Q HN -0.240 nan 8.270 nan 0.000 0.393 86 P HA 0.045 nan 4.420 nan 0.000 0.267 86 P C -0.189 177.073 177.300 -0.064 0.000 1.200 86 P CA -0.252 62.841 63.100 -0.012 0.000 0.772 86 P CB 0.404 32.115 31.700 0.018 0.000 0.855 87 V N 3.330 123.166 119.914 -0.130 0.000 2.493 87 V HA -0.071 3.879 4.120 -0.283 0.000 0.292 87 V C 0.899 176.899 176.094 -0.157 0.000 1.016 87 V CA 0.780 62.878 62.300 -0.337 0.000 1.097 87 V CB -0.293 30.977 31.823 -0.923 0.000 0.947 87 V HN 0.545 nan 8.190 nan 0.000 0.479 88 D N 4.818 125.129 120.400 -0.147 0.000 2.468 88 D HA 0.367 4.837 4.640 -0.283 0.000 0.218 88 D C 0.863 177.115 176.300 -0.079 0.000 1.155 88 D CA 0.144 54.111 54.000 -0.056 0.000 0.924 88 D CB 1.410 42.183 40.800 -0.045 0.000 1.029 88 D HN 0.592 nan 8.370 nan 0.000 0.515 89 A N 3.172 125.981 122.820 -0.019 0.000 2.014 89 A HA -0.067 4.083 4.320 -0.283 0.000 0.218 89 A C 2.157 179.744 177.584 0.006 0.000 1.163 89 A CA 0.710 52.719 52.037 -0.047 0.000 0.652 89 A CB -0.068 18.973 19.000 0.068 0.000 0.808 89 A HN 0.464 nan 8.150 nan 0.000 0.449 90 V N 0.380 120.312 119.914 0.030 0.000 2.237 90 V HA -0.282 3.668 4.120 -0.283 0.000 0.245 90 V C 2.499 178.593 176.094 0.001 0.000 1.046 90 V CA 2.344 64.656 62.300 0.019 0.000 1.007 90 V CB -0.727 31.108 31.823 0.020 0.000 0.638 90 V HN 0.676 nan 8.190 nan 0.000 0.445 91 K N -0.142 120.252 120.400 -0.010 0.000 2.074 91 K HA -0.172 3.978 4.320 -0.283 0.000 0.209 91 K C 1.872 178.460 176.600 -0.019 0.000 1.048 91 K CA 1.734 58.012 56.287 -0.015 0.000 0.926 91 K CB -0.202 32.285 32.500 -0.021 0.000 0.713 91 K HN 0.414 nan 8.250 nan 0.000 0.444 92 L N 0.581 121.783 121.223 -0.036 0.000 2.591 92 L HA 0.033 4.203 4.340 -0.283 0.000 0.228 92 L C 0.279 177.140 176.870 -0.015 0.000 1.133 92 L CA -0.150 54.668 54.840 -0.038 0.000 0.880 92 L CB -0.366 41.639 42.059 -0.090 0.000 1.033 92 L HN 0.360 nan 8.230 nan 0.000 0.450 93 N N 1.258 119.956 118.700 -0.004 0.000 2.727 93 N HA -0.214 4.357 4.740 -0.283 0.000 0.251 93 N C -0.707 174.825 175.510 0.036 0.000 1.040 93 N CA 0.523 53.584 53.050 0.018 0.000 0.712 93 N CB -1.292 37.206 38.487 0.019 0.000 0.912 93 N HN 0.336 nan 8.380 nan 0.000 0.545 94 L N 0.354 121.594 121.223 0.029 0.000 2.709 94 L HA 0.379 4.550 4.340 -0.283 0.000 0.236 94 L C -1.300 175.624 176.870 0.090 0.000 1.266 94 L CA -1.502 53.381 54.840 0.072 0.000 0.987 94 L CB 1.026 43.082 42.059 -0.005 0.000 1.306 94 L HN 0.021 nan 8.230 nan 0.000 0.467 95 P HA -0.124 nan 4.420 nan 0.000 0.230 95 P C 0.571 177.939 177.300 0.114 0.000 1.158 95 P CA 0.935 64.092 63.100 0.095 0.000 0.769 95 P CB 0.165 31.909 31.700 0.072 0.000 0.807 96 D N -2.213 118.272 120.400 0.141 0.000 2.350 96 D HA -0.128 4.342 4.640 -0.283 0.000 0.213 96 D C 1.794 178.181 176.300 0.145 0.000 1.031 96 D CA -0.198 53.891 54.000 0.149 0.000 0.861 96 D CB -1.153 39.748 40.800 0.168 0.000 0.926 96 D HN 0.113 nan 8.370 nan 0.000 0.520 97 Y N 0.959 121.214 120.300 -0.075 0.000 2.128 97 Y HA -0.235 4.118 4.550 -0.328 0.000 0.284 97 Y C 1.168 176.866 175.900 -0.336 0.000 1.154 97 Y CA 1.721 59.553 58.100 -0.448 0.000 1.149 97 Y CB -0.277 37.680 38.460 -0.838 0.000 0.976 97 Y HN -0.119 nan 8.280 nan 0.000 0.505 98 Y N -0.219 120.073 120.300 -0.013 0.000 2.490 98 Y HA 0.149 4.539 4.550 -0.267 0.000 0.281 98 Y C 2.275 178.146 175.900 -0.047 0.000 1.174 98 Y CA 0.762 58.836 58.100 -0.043 0.000 1.295 98 Y CB -0.748 37.745 38.460 0.055 0.000 1.062 98 Y HN 0.138 nan 8.280 nan 0.000 0.522 99 K N 0.631 121.070 120.400 0.066 0.000 2.155 99 K HA 0.037 4.187 4.320 -0.283 0.000 0.203 99 K C 1.579 178.179 176.600 -0.000 0.000 1.052 99 K CA 1.679 57.991 56.287 0.041 0.000 0.948 99 K CB -0.746 31.783 32.500 0.049 0.000 0.728 99 K HN 0.473 nan 8.250 nan 0.000 0.448 100 I N -0.185 120.353 120.570 -0.054 0.000 2.927 100 I HA 0.136 4.136 4.170 -0.283 0.000 0.268 100 I C 0.017 176.057 176.117 -0.129 0.000 1.153 100 I CA 0.066 61.328 61.300 -0.062 0.000 1.459 100 I CB 0.556 38.559 38.000 0.004 0.000 1.149 100 I HN 0.081 nan 8.210 nan 0.000 0.443 101 I N 2.511 122.914 120.570 -0.278 0.000 2.307 101 I HA 0.148 4.148 4.170 -0.283 0.000 0.287 101 I C 0.541 176.625 176.117 -0.056 0.000 1.054 101 I CA 0.045 61.173 61.300 -0.287 0.000 1.218 101 I CB 0.989 38.565 38.000 -0.707 0.000 1.398 101 I HN 0.084 nan 8.210 nan 0.000 0.475 102 K N 2.969 123.365 120.400 -0.006 0.000 2.358 102 K HA 0.198 4.349 4.320 -0.283 0.000 0.197 102 K C 0.323 176.951 176.600 0.048 0.000 1.025 102 K CA 0.249 56.560 56.287 0.041 0.000 1.104 102 K CB 0.547 33.061 32.500 0.023 0.000 0.855 102 K HN 0.348 nan 8.250 nan 0.000 0.531 103 T N 3.726 118.307 114.554 0.045 0.000 3.504 103 T HA 0.233 4.413 4.350 -0.283 0.000 0.286 103 T C -2.742 171.995 174.700 0.062 0.000 1.530 103 T CA -1.409 60.719 62.100 0.046 0.000 1.652 103 T CB 1.587 70.475 68.868 0.033 0.000 0.895 103 T HN -0.076 nan 8.240 nan 0.000 0.674 104 P HA 0.504 nan 4.420 nan 0.000 0.269 104 P C -0.481 176.861 177.300 0.069 0.000 1.209 104 P CA -0.572 62.622 63.100 0.156 0.000 0.776 104 P CB 0.616 32.514 31.700 0.329 0.000 0.876 105 M N 2.103 121.727 119.600 0.040 0.000 2.471 105 M HA 0.394 4.704 4.480 -0.283 0.000 0.284 105 M C -2.140 174.122 176.300 -0.064 0.000 1.203 105 M CA -0.330 54.946 55.300 -0.039 0.000 0.915 105 M CB 2.074 34.625 32.600 -0.082 0.000 1.734 105 M HN 0.517 nan 8.290 nan 0.000 0.485 106 D N 3.287 123.632 120.400 -0.093 0.000 2.596 106 D HA 0.333 4.803 4.640 -0.283 0.000 0.262 106 D C -0.257 175.977 176.300 -0.110 0.000 1.210 106 D CA -0.539 53.415 54.000 -0.076 0.000 0.873 106 D CB 1.121 41.908 40.800 -0.023 0.000 1.408 106 D HN 0.752 nan 8.370 nan 0.000 0.441 107 M N 0.222 119.801 119.600 -0.036 0.000 2.447 107 M HA 0.087 4.397 4.480 -0.283 0.000 0.264 107 M C 1.986 178.445 176.300 0.266 0.000 1.095 107 M CA 1.219 56.542 55.300 0.037 0.000 1.125 107 M CB -0.101 32.626 32.600 0.212 0.000 1.389 107 M HN 0.682 nan 8.290 nan 0.000 0.459 108 G N 0.318 109.289 108.800 0.286 0.000 2.418 108 G HA2 -0.190 3.601 3.960 -0.283 0.000 0.217 108 G HA3 -0.190 3.601 3.960 -0.283 0.000 0.217 108 G C 1.465 176.406 174.900 0.068 0.000 1.158 108 G CA 1.457 46.725 45.100 0.281 0.000 0.771 108 G HN 0.335 nan 8.290 nan 0.000 0.545 109 T N 1.270 115.820 114.554 -0.007 0.000 2.777 109 T HA -0.015 4.166 4.350 -0.283 0.000 0.266 109 T C 2.400 177.029 174.700 -0.119 0.000 1.040 109 T CA 0.898 62.946 62.100 -0.086 0.000 1.141 109 T CB -0.139 68.668 68.868 -0.103 0.000 0.868 109 T HN 0.256 nan 8.240 nan 0.000 0.444 110 I N 1.015 121.518 120.570 -0.111 0.000 2.127 110 I HA -0.236 3.764 4.170 -0.283 0.000 0.241 110 I C 2.623 178.728 176.117 -0.019 0.000 1.075 110 I CA 1.491 62.736 61.300 -0.092 0.000 1.334 110 I CB -0.370 37.427 38.000 -0.337 0.000 1.040 110 I HN 0.191 nan 8.210 nan 0.000 0.405 111 K N 1.138 121.516 120.400 -0.037 0.000 2.020 111 K HA -0.253 3.898 4.320 -0.283 0.000 0.212 111 K C 2.482 179.030 176.600 -0.086 0.000 1.050 111 K CA 2.077 58.312 56.287 -0.087 0.000 0.929 111 K CB -0.054 32.283 32.500 -0.272 0.000 0.714 111 K HN -0.035 nan 8.250 nan 0.000 0.443 112 K N 0.425 120.767 120.400 -0.097 0.000 2.063 112 K HA -0.112 4.038 4.320 -0.283 0.000 0.208 112 K C 2.240 178.769 176.600 -0.119 0.000 1.048 112 K CA 1.892 58.117 56.287 -0.103 0.000 0.928 112 K CB -0.379 32.057 32.500 -0.107 0.000 0.713 112 K HN 0.391 nan 8.250 nan 0.000 0.442 113 R N -0.135 120.259 120.500 -0.177 0.000 2.081 113 R HA 0.005 4.175 4.340 -0.283 0.000 0.235 113 R C 2.530 178.782 176.300 -0.080 0.000 1.131 113 R CA 1.795 57.727 56.100 -0.281 0.000 0.960 113 R CB -0.479 29.479 30.300 -0.569 0.000 0.856 113 R HN 0.239 nan 8.270 nan 0.000 0.436 114 L N 0.454 121.728 121.223 0.085 0.000 2.093 114 L HA -0.150 4.021 4.340 -0.283 0.000 0.208 114 L C 2.147 179.063 176.870 0.077 0.000 1.085 114 L CA 1.346 56.298 54.840 0.188 0.000 0.755 114 L CB -0.260 41.925 42.059 0.211 0.000 0.904 114 L HN 0.213 nan 8.230 nan 0.000 0.435 115 E N 0.041 120.250 120.200 0.014 0.000 2.150 115 E HA -0.179 4.002 4.350 -0.283 0.000 0.193 115 E C 1.393 177.995 176.600 0.002 0.000 0.985 115 E CA 1.100 57.496 56.400 -0.008 0.000 0.814 115 E CB -0.121 29.551 29.700 -0.045 0.000 0.752 115 E HN 0.584 nan 8.360 nan 0.000 0.466 116 N N 0.577 119.278 118.700 0.002 0.000 2.398 116 N HA 0.018 4.589 4.740 -0.283 0.000 0.188 116 N C -0.730 174.808 175.510 0.046 0.000 1.122 116 N CA -0.126 52.933 53.050 0.015 0.000 0.866 116 N CB 0.078 38.568 38.487 0.005 0.000 0.970 116 N HN 0.112 nan 8.380 nan 0.000 0.462 117 N N 0.071 118.806 118.700 0.059 0.000 2.705 117 N HA -0.275 4.295 4.740 -0.283 0.000 0.255 117 N C 0.008 175.568 175.510 0.085 0.000 1.008 117 N CA 0.064 53.162 53.050 0.080 0.000 0.742 117 N CB -1.154 37.365 38.487 0.054 0.000 0.906 117 N HN 0.458 nan 8.380 nan 0.000 0.541 118 Y N -0.029 120.192 120.300 -0.131 0.000 2.457 118 Y HA 0.067 4.448 4.550 -0.282 0.000 0.292 118 Y C 0.206 176.015 175.900 -0.151 0.000 1.125 118 Y CA 0.714 58.685 58.100 -0.214 0.000 1.254 118 Y CB 0.276 38.487 38.460 -0.414 0.000 1.012 118 Y HN 0.217 nan 8.280 nan 0.000 0.555 119 Y N -0.642 119.755 120.300 0.162 0.000 2.307 119 Y HA 0.004 4.382 4.550 -0.286 0.000 0.324 119 Y C 1.198 177.172 175.900 0.124 0.000 1.238 119 Y CA -0.868 57.309 58.100 0.128 0.000 1.280 119 Y CB 0.250 38.813 38.460 0.171 0.000 1.248 119 Y HN 0.207 nan 8.280 nan 0.000 0.508 120 W N 2.613 123.996 121.300 0.138 0.000 2.481 120 W HA -0.063 4.426 4.660 -0.285 0.000 0.293 120 W C -0.626 175.947 176.519 0.089 0.000 1.201 120 W CA 1.519 58.908 57.345 0.074 0.000 1.328 120 W CB 0.338 29.819 29.460 0.034 0.000 1.112 120 W HN 0.811 nan 8.180 nan 0.000 0.546 121 N N -2.041 116.772 118.700 0.189 0.000 2.732 121 N HA 0.338 4.909 4.740 -0.283 0.000 0.259 121 N C 0.192 175.729 175.510 0.045 0.000 1.402 121 N CA 0.115 53.191 53.050 0.044 0.000 0.829 121 N CB 0.667 39.202 38.487 0.081 0.000 1.495 121 N HN -0.163 nan 8.380 nan 0.000 0.511 122 A N -0.346 122.477 122.820 0.005 0.000 1.978 122 A HA -0.238 3.912 4.320 -0.283 0.000 0.220 122 A C 1.951 179.532 177.584 -0.005 0.000 1.170 122 A CA 2.474 54.504 52.037 -0.012 0.000 0.636 122 A CB -1.078 17.930 19.000 0.014 0.000 0.810 122 A HN 0.696 nan 8.150 nan 0.000 0.448 123 Q N -0.168 119.655 119.800 0.038 0.000 2.124 123 Q HA -0.225 3.946 4.340 -0.283 0.000 0.202 123 Q C 1.933 177.971 176.000 0.064 0.000 0.977 123 Q CA 2.096 57.937 55.803 0.064 0.000 0.850 123 Q CB -0.592 28.194 28.738 0.080 0.000 0.901 123 Q HN 0.865 nan 8.270 nan 0.000 0.429 124 E N -0.784 119.455 120.200 0.064 0.000 2.110 124 E HA -0.158 4.022 4.350 -0.283 0.000 0.193 124 E C 2.298 178.854 176.600 -0.073 0.000 0.988 124 E CA 1.246 57.704 56.400 0.097 0.000 0.804 124 E CB -0.403 29.459 29.700 0.270 0.000 0.745 124 E HN 0.666 nan 8.360 nan 0.000 0.458 125 C N 0.469 119.510 119.300 -0.431 0.000 2.466 125 C HA -0.044 4.246 4.460 -0.283 0.000 0.278 125 C C 2.518 177.529 174.990 0.036 0.000 1.288 125 C CA 0.275 58.910 59.018 -0.638 0.000 1.722 125 C CB -0.829 26.443 27.740 -0.781 0.000 2.017 125 C HN 0.356 nan 8.230 nan 0.000 0.488 126 I N 1.054 121.722 120.570 0.163 0.000 2.264 126 I HA -0.204 3.796 4.170 -0.283 0.000 0.248 126 I C 3.159 179.445 176.117 0.282 0.000 1.111 126 I CA 1.988 63.509 61.300 0.369 0.000 1.382 126 I CB -0.910 37.256 38.000 0.276 0.000 1.060 126 I HN 0.600 nan 8.210 nan 0.000 0.418 127 Q N 0.375 120.274 119.800 0.165 0.000 2.135 127 Q HA -0.289 3.881 4.340 -0.283 0.000 0.204 127 Q C 1.808 177.864 176.000 0.093 0.000 0.981 127 Q CA 2.206 58.088 55.803 0.132 0.000 0.856 127 Q CB -0.854 27.953 28.738 0.115 0.000 0.902 127 Q HN 0.495 nan 8.270 nan 0.000 0.425 128 D N -0.861 119.576 120.400 0.062 0.000 2.117 128 D HA -0.031 4.440 4.640 -0.283 0.000 0.198 128 D C 1.610 177.799 176.300 -0.185 0.000 0.982 128 D CA 0.843 54.820 54.000 -0.038 0.000 0.828 128 D CB -0.368 40.409 40.800 -0.039 0.000 0.967 128 D HN 0.541 nan 8.370 nan 0.000 0.464 129 F N 1.539 121.352 119.950 -0.230 0.000 2.091 129 F HA -0.183 4.166 4.527 -0.297 0.000 0.299 129 F C 2.287 177.812 175.800 -0.459 0.000 1.103 129 F CA 1.013 58.683 58.000 -0.550 0.000 1.228 129 F CB -0.509 37.966 39.000 -0.874 0.000 0.984 129 F HN -0.050 nan 8.300 nan 0.000 0.477 130 N N -0.312 118.434 118.700 0.078 0.000 2.120 130 N HA -0.139 4.432 4.740 -0.283 0.000 0.188 130 N C 1.834 177.379 175.510 0.057 0.000 1.024 130 N CA 1.942 55.092 53.050 0.167 0.000 0.852 130 N CB -0.940 37.675 38.487 0.212 0.000 1.003 130 N HN 0.242 nan 8.380 nan 0.000 0.424 131 T N 1.735 116.287 114.554 -0.003 0.000 2.684 131 T HA -0.146 4.035 4.350 -0.283 0.000 0.267 131 T C 1.935 176.579 174.700 -0.093 0.000 1.036 131 T CA 1.098 63.185 62.100 -0.021 0.000 1.148 131 T CB -0.189 68.671 68.868 -0.012 0.000 0.863 131 T HN 0.264 nan 8.240 nan 0.000 0.436 132 M N 0.114 119.579 119.600 -0.224 0.000 2.108 132 M HA -0.134 4.176 4.480 -0.283 0.000 0.261 132 M C 1.653 177.754 176.300 -0.331 0.000 1.066 132 M CA 1.896 57.010 55.300 -0.309 0.000 1.107 132 M CB -0.274 32.007 32.600 -0.532 0.000 1.356 132 M HN 0.182 nan 8.290 nan 0.000 0.406 133 F N 0.110 119.921 119.950 -0.233 0.000 2.113 133 F HA -0.117 4.189 4.527 -0.368 0.000 0.297 133 F C 2.584 178.010 175.800 -0.623 0.000 1.103 133 F CA 1.704 59.428 58.000 -0.461 0.000 1.248 133 F CB -1.529 37.302 39.000 -0.283 0.000 0.999 133 F HN 0.141 nan 8.300 nan 0.000 0.475 134 T N 0.169 114.683 114.554 -0.067 0.000 2.788 134 T HA -0.156 4.024 4.350 -0.283 0.000 0.268 134 T C 1.791 176.486 174.700 -0.008 0.000 1.044 134 T CA 1.363 63.478 62.100 0.025 0.000 1.139 134 T CB -0.370 68.564 68.868 0.109 0.000 0.867 134 T HN 0.134 nan 8.240 nan 0.000 0.454 135 N N 0.957 119.641 118.700 -0.026 0.000 2.061 135 N HA -0.125 4.445 4.740 -0.283 0.000 0.193 135 N C 2.148 177.689 175.510 0.051 0.000 1.030 135 N CA 1.075 54.132 53.050 0.011 0.000 0.856 135 N CB -1.100 37.404 38.487 0.028 0.000 1.023 135 N HN 0.407 nan 8.380 nan 0.000 0.424 136 C N 0.591 119.882 119.300 -0.014 0.000 2.429 136 C HA -0.112 4.178 4.460 -0.283 0.000 0.277 136 C C 2.392 177.457 174.990 0.125 0.000 1.262 136 C CA 0.401 59.457 59.018 0.063 0.000 1.733 136 C CB -1.381 26.384 27.740 0.042 0.000 2.010 136 C HN 0.390 nan 8.230 nan 0.000 0.483 137 Y N 0.934 121.324 120.300 0.150 0.000 2.242 137 Y HA 0.042 4.718 4.550 0.211 0.000 0.291 137 Y C 2.329 178.274 175.900 0.075 0.000 1.137 137 Y CA 0.959 59.118 58.100 0.097 0.000 1.181 137 Y CB -1.000 37.506 38.460 0.076 0.000 0.989 137 Y HN 0.303 nan 8.280 nan 0.000 0.527 138 I N -1.447 119.242 120.570 0.198 0.000 2.202 138 I HA -0.341 3.660 4.170 -0.283 0.000 0.242 138 I C 2.293 178.469 176.117 0.099 0.000 1.091 138 I CA 1.672 63.043 61.300 0.118 0.000 1.368 138 I CB -0.410 37.636 38.000 0.077 0.000 1.058 138 I HN 0.147 nan 8.210 nan 0.000 0.410 139 Y N 1.680 121.985 120.300 0.009 0.000 2.263 139 Y HA -0.027 4.322 4.550 -0.336 0.000 0.292 139 Y C 1.494 177.414 175.900 0.032 0.000 1.130 139 Y CA 0.937 59.028 58.100 -0.015 0.000 1.179 139 Y CB -0.006 38.454 38.460 0.000 0.000 0.998 139 Y HN 0.150 nan 8.280 nan 0.000 0.532 140 N N 0.243 118.986 118.700 0.071 0.000 2.643 140 N HA 0.267 4.837 4.740 -0.283 0.000 0.305 140 N C -1.017 174.502 175.510 0.015 0.000 1.283 140 N CA -0.528 52.527 53.050 0.009 0.000 0.946 140 N CB 0.961 39.529 38.487 0.136 0.000 1.149 140 N HN 0.002 nan 8.380 nan 0.000 0.600 141 K N 0.495 120.904 120.400 0.015 0.000 2.395 141 K HA 0.497 4.647 4.320 -0.283 0.000 0.247 141 K C -2.655 173.958 176.600 0.022 0.000 0.973 141 K CA -1.603 54.688 56.287 0.007 0.000 0.828 141 K CB 1.471 33.958 32.500 -0.022 0.000 1.272 141 K HN 0.244 nan 8.250 nan 0.000 0.439 142 P HA -0.012 nan 4.420 nan 0.000 0.265 142 P C 0.662 177.959 177.300 -0.006 0.000 1.193 142 P CA 0.860 63.954 63.100 -0.010 0.000 0.765 142 P CB 0.420 32.102 31.700 -0.031 0.000 0.823 143 G N 1.837 110.635 108.800 -0.004 0.000 2.268 143 G HA2 -0.203 3.588 3.960 -0.283 0.000 0.240 143 G HA3 -0.203 3.588 3.960 -0.283 0.000 0.240 143 G C 0.006 174.908 174.900 0.003 0.000 1.010 143 G CA -0.244 44.855 45.100 -0.003 0.000 0.618 143 G HN 0.519 nan 8.290 nan 0.000 0.516 144 D N 1.410 121.817 120.400 0.012 0.000 2.472 144 D HA 0.286 4.756 4.640 -0.283 0.000 0.237 144 D C 1.297 177.597 176.300 0.002 0.000 1.141 144 D CA -0.037 53.970 54.000 0.013 0.000 0.875 144 D CB 0.515 41.332 40.800 0.028 0.000 1.192 144 D HN 0.132 nan 8.370 nan 0.000 0.450 145 D N 1.091 121.482 120.400 -0.016 0.000 2.116 145 D HA -0.182 4.289 4.640 -0.283 0.000 0.193 145 D C 1.909 178.158 176.300 -0.085 0.000 0.998 145 D CA 0.695 54.659 54.000 -0.059 0.000 0.836 145 D CB -0.058 40.713 40.800 -0.048 0.000 0.951 145 D HN 0.354 nan 8.370 nan 0.000 0.449 146 I N 0.280 120.822 120.570 -0.046 0.000 2.361 146 I HA -0.208 3.792 4.170 -0.283 0.000 0.251 146 I C 2.062 178.236 176.117 0.095 0.000 1.133 146 I CA 0.880 62.157 61.300 -0.038 0.000 1.413 146 I CB -0.010 37.961 38.000 -0.049 0.000 1.073 146 I HN -0.160 nan 8.210 nan 0.000 0.424 147 V N 0.328 120.308 119.914 0.109 0.000 2.379 147 V HA -0.235 3.715 4.120 -0.283 0.000 0.245 147 V C 2.434 178.613 176.094 0.141 0.000 1.044 147 V CA 1.717 64.138 62.300 0.201 0.000 1.036 147 V CB -0.592 31.342 31.823 0.185 0.000 0.664 147 V HN 0.381 nan 8.190 nan 0.000 0.453 148 L N -1.121 120.121 121.223 0.032 0.000 2.083 148 L HA -0.224 3.946 4.340 -0.283 0.000 0.209 148 L C 2.514 179.366 176.870 -0.031 0.000 1.083 148 L CA 1.706 56.540 54.840 -0.010 0.000 0.752 148 L CB -0.532 41.491 42.059 -0.060 0.000 0.899 148 L HN 0.308 nan 8.230 nan 0.000 0.433 149 M N -0.477 119.050 119.600 -0.123 0.000 2.067 149 M HA -0.182 4.128 4.480 -0.283 0.000 0.260 149 M C 2.608 178.957 176.300 0.080 0.000 1.069 149 M CA 1.965 57.196 55.300 -0.115 0.000 1.117 149 M CB -0.529 31.974 32.600 -0.162 0.000 1.334 149 M HN 0.310 nan 8.290 nan 0.000 0.407 150 A N 0.279 123.158 122.820 0.098 0.000 1.883 150 A HA -0.222 3.929 4.320 -0.283 0.000 0.217 150 A C 1.923 179.466 177.584 -0.069 0.000 1.186 150 A CA 2.058 54.063 52.037 -0.053 0.000 0.624 150 A CB -0.853 18.186 19.000 0.065 0.000 0.822 150 A HN 0.550 nan 8.150 nan 0.000 0.444 151 E N -0.445 119.800 120.200 0.076 0.000 2.085 151 E HA -0.139 4.041 4.350 -0.283 0.000 0.194 151 E C 2.343 178.901 176.600 -0.069 0.000 0.994 151 E CA 1.045 57.444 56.400 -0.002 0.000 0.801 151 E CB -0.305 29.396 29.700 0.002 0.000 0.743 151 E HN 0.635 nan 8.360 nan 0.000 0.453 152 A N 0.994 123.822 122.820 0.014 0.000 1.877 152 A HA -0.174 3.976 4.320 -0.283 0.000 0.216 152 A C 2.184 179.696 177.584 -0.121 0.000 1.186 152 A CA 1.156 53.219 52.037 0.044 0.000 0.620 152 A CB -0.660 18.516 19.000 0.294 0.000 0.822 152 A HN 0.144 nan 8.150 nan 0.000 0.443 153 L N -0.974 120.136 121.223 -0.189 0.000 2.093 153 L HA -0.178 3.992 4.340 -0.283 0.000 0.208 153 L C 2.655 179.392 176.870 -0.221 0.000 1.085 153 L CA 1.706 56.402 54.840 -0.239 0.000 0.755 153 L CB -0.435 41.550 42.059 -0.124 0.000 0.904 153 L HN 0.577 nan 8.230 nan 0.000 0.435 154 E N 0.792 120.669 120.200 -0.538 0.000 2.072 154 E HA -0.253 3.927 4.350 -0.283 0.000 0.191 154 E C 2.460 178.918 176.600 -0.237 0.000 0.985 154 E CA 1.599 57.540 56.400 -0.765 0.000 0.801 154 E CB 0.108 29.162 29.700 -1.076 0.000 0.750 154 E HN 0.408 nan 8.360 nan 0.000 0.452 155 K N 0.822 121.120 120.400 -0.171 0.000 2.063 155 K HA -0.162 3.989 4.320 -0.283 0.000 0.208 155 K C 1.960 178.528 176.600 -0.053 0.000 1.048 155 K CA 1.522 57.758 56.287 -0.084 0.000 0.928 155 K CB -1.027 31.440 32.500 -0.056 0.000 0.713 155 K HN 0.154 nan 8.250 nan 0.000 0.442 156 L N -0.495 120.700 121.223 -0.047 0.000 2.044 156 L HA 0.133 4.303 4.340 -0.283 0.000 0.205 156 L C 2.321 179.192 176.870 0.002 0.000 1.075 156 L CA 1.765 56.594 54.840 -0.018 0.000 0.747 156 L CB -0.668 41.375 42.059 -0.026 0.000 0.903 156 L HN 0.488 nan 8.230 nan 0.000 0.435 157 F N -0.109 119.768 119.950 -0.121 0.000 2.091 157 F HA -0.268 4.099 4.527 -0.268 0.000 0.299 157 F C 2.072 177.801 175.800 -0.119 0.000 1.103 157 F CA 1.982 59.895 58.000 -0.144 0.000 1.228 157 F CB -0.515 38.413 39.000 -0.120 0.000 0.984 157 F HN 0.078 nan 8.300 nan 0.000 0.477 158 L N 0.013 121.107 121.223 -0.216 0.000 2.017 158 L HA -0.260 3.910 4.340 -0.283 0.000 0.208 158 L C 2.709 179.457 176.870 -0.203 0.000 1.073 158 L CA 1.898 56.583 54.840 -0.258 0.000 0.745 158 L CB -1.018 40.986 42.059 -0.093 0.000 0.894 158 L HN 0.307 nan 8.230 nan 0.000 0.432 159 Q N 0.239 119.965 119.800 -0.124 0.000 2.077 159 Q HA -0.254 3.917 4.340 -0.283 0.000 0.206 159 Q C 2.150 178.094 176.000 -0.093 0.000 0.989 159 Q CA 1.713 57.465 55.803 -0.085 0.000 0.853 159 Q CB 0.133 28.843 28.738 -0.047 0.000 0.907 159 Q HN 0.302 nan 8.270 nan 0.000 0.418 160 K N 0.389 120.717 120.400 -0.119 0.000 2.155 160 K HA -0.086 4.065 4.320 -0.283 0.000 0.203 160 K C 2.041 178.604 176.600 -0.062 0.000 1.052 160 K CA 1.191 57.434 56.287 -0.074 0.000 0.948 160 K CB -0.118 32.331 32.500 -0.085 0.000 0.728 160 K HN 0.567 nan 8.250 nan 0.000 0.448 161 I N -2.233 118.187 120.570 -0.250 0.000 3.793 161 I HA 0.070 4.070 4.170 -0.283 0.000 0.315 161 I C 1.553 177.575 176.117 -0.158 0.000 1.275 161 I CA 0.284 61.453 61.300 -0.217 0.000 1.214 161 I CB -0.202 37.521 38.000 -0.461 0.000 1.018 161 I HN -0.157 nan 8.210 nan 0.000 0.439 162 N N 2.373 120.991 118.700 -0.138 0.000 2.137 162 N HA -0.232 4.339 4.740 -0.283 0.000 0.190 162 N C 0.595 176.054 175.510 -0.085 0.000 1.017 162 N CA 1.373 54.364 53.050 -0.099 0.000 0.859 162 N CB 0.104 38.545 38.487 -0.077 0.000 1.002 162 N HN 0.659 nan 8.380 nan 0.000 0.428 163 E N -0.198 119.954 120.200 -0.081 0.000 2.220 163 E HA 0.294 4.474 4.350 -0.283 0.000 0.256 163 E C -1.213 175.251 176.600 -0.227 0.000 0.881 163 E CA -0.420 55.909 56.400 -0.118 0.000 0.766 163 E CB 0.629 30.274 29.700 -0.092 0.000 1.187 163 E HN 0.141 nan 8.360 nan 0.000 0.419 164 L N 4.485 125.545 121.223 -0.271 0.000 2.358 164 L HA 0.593 4.763 4.340 -0.283 0.000 0.268 164 L C -1.888 174.725 176.870 -0.429 0.000 1.032 164 L CA -2.234 52.330 54.840 -0.460 0.000 0.805 164 L CB 0.950 42.861 42.059 -0.248 0.000 1.253 164 L HN 0.499 nan 8.230 nan 0.000 0.452 165 P HA 0.074 nan 4.420 nan 0.000 0.271 165 P C -0.392 176.805 177.300 -0.172 0.000 1.238 165 P CA -0.354 62.571 63.100 -0.292 0.000 0.794 165 P CB 0.237 31.799 31.700 -0.229 0.000 0.959 166 T N 0.000 114.483 114.554 -0.118 0.000 3.816 166 T HA 0.000 4.180 4.350 -0.283 0.000 0.228 166 T CA 0.000 62.051 62.100 -0.082 0.000 1.349 166 T CB 0.000 68.829 68.868 -0.065 0.000 0.612 166 T HN 0.000 nan 8.240 nan 0.000 0.658