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 1ykb_1_A DATA FIRST_RESID 39 DATA SEQUENCE HcRLDKSNFQ QPYITNRTFM LAKEASLADN NTDVRLIGEK LFHGVSMSER DATA SEQUENCE cYLMKQVLNF TLEEVLFPQS DRFQPYMQEV VPFLARLSNR LSTcHIEGDD DATA SEQUENCE LHIQRNVQKL KDTVKKLGES GEIKAIGELD LLFMSLRNAc I 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 39 H HA 0.000 nan 4.556 nan 0.000 0.296 39 H C 0.000 175.338 175.328 0.016 0.000 0.993 39 H CA 0.000 56.065 56.048 0.028 0.000 1.023 39 H CB 0.000 29.779 29.762 0.028 0.000 1.292 40 c N 4.376 122.987 118.600 0.018 0.000 2.239 40 c HA 0.819 5.389 4.570 -0.000 0.000 0.325 40 c C 0.566 174.654 174.090 -0.002 0.000 1.231 40 c CA -0.562 55.751 56.329 -0.027 0.000 1.652 40 c CB -0.539 41.991 42.510 0.032 0.000 2.284 40 c HN 0.777 nan 8.230 nan 0.000 0.499 41 R N 2.910 123.391 120.500 -0.033 0.000 2.604 41 R HA 0.733 5.073 4.340 -0.000 0.000 0.270 41 R C -2.131 174.168 176.300 -0.002 0.000 1.052 41 R CA -0.612 55.492 56.100 0.005 0.000 0.902 41 R CB 1.265 31.581 30.300 0.026 0.000 1.233 41 R HN 0.787 nan 8.270 nan 0.000 0.455 42 L N 2.393 123.643 121.223 0.044 0.000 2.386 42 L HA 0.371 4.710 4.340 -0.000 0.000 0.271 42 L C -0.398 176.519 176.870 0.077 0.000 0.993 42 L CA -0.908 53.960 54.840 0.046 0.000 0.819 42 L CB 2.090 44.217 42.059 0.113 0.000 1.294 42 L HN 0.646 nan 8.230 nan 0.000 0.414 43 D N 2.403 122.816 120.400 0.020 0.000 2.389 43 D HA -0.015 4.625 4.640 -0.000 0.000 0.247 43 D C 0.702 177.048 176.300 0.076 0.000 1.128 43 D CA 0.037 54.060 54.000 0.038 0.000 0.884 43 D CB 1.512 42.317 40.800 0.008 0.000 1.194 43 D HN 0.500 nan 8.370 nan 0.000 0.441 44 K N 1.456 121.935 120.400 0.130 0.000 2.211 44 K HA -0.163 4.157 4.320 -0.000 0.000 0.204 44 K C 1.919 178.610 176.600 0.152 0.000 1.047 44 K CA 1.318 57.735 56.287 0.218 0.000 0.935 44 K CB 0.062 32.653 32.500 0.151 0.000 0.728 44 K HN 0.454 nan 8.250 nan 0.000 0.452 45 S N 0.768 116.504 115.700 0.060 0.000 2.419 45 S HA -0.153 4.317 4.470 -0.000 0.000 0.235 45 S C 1.514 176.108 174.600 -0.011 0.000 1.019 45 S CA 1.189 59.410 58.200 0.035 0.000 0.982 45 S CB -0.418 62.794 63.200 0.020 0.000 0.789 45 S HN 0.342 nan 8.310 nan 0.000 0.490 46 N N 1.114 119.726 118.700 -0.147 0.000 2.289 46 N HA -0.005 4.735 4.740 -0.000 0.000 0.184 46 N C 0.347 175.636 175.510 -0.370 0.000 1.016 46 N CA 1.136 53.989 53.050 -0.328 0.000 0.872 46 N CB -0.308 37.733 38.487 -0.743 0.000 0.973 46 N HN 0.558 nan 8.380 nan 0.000 0.433 47 F N 0.263 120.269 119.950 0.094 0.000 2.639 47 F HA 0.287 4.814 4.527 -0.000 0.000 0.302 47 F C 1.265 177.196 175.800 0.218 0.000 1.097 47 F CA -0.138 57.929 58.000 0.112 0.000 1.294 47 F CB 0.362 39.302 39.000 -0.100 0.000 1.027 47 F HN -0.141 nan 8.300 nan 0.000 0.550 48 Q N -0.133 119.814 119.800 0.244 0.000 2.155 48 Q HA 0.166 4.506 4.340 -0.000 0.000 0.220 48 Q C -0.136 175.929 176.000 0.108 0.000 0.819 48 Q CA -0.143 55.763 55.803 0.172 0.000 1.032 48 Q CB 0.675 29.489 28.738 0.125 0.000 1.151 48 Q HN 0.110 nan 8.270 nan 0.000 0.487 49 Q N 1.356 121.216 119.800 0.100 0.000 2.331 49 Q HA 0.163 4.503 4.340 -0.000 0.000 0.257 49 Q C -1.705 174.312 176.000 0.029 0.000 0.957 49 Q CA -2.238 53.598 55.803 0.054 0.000 0.923 49 Q CB 1.099 29.860 28.738 0.038 0.000 1.212 49 Q HN 0.051 nan 8.270 nan 0.000 0.443 50 P HA -0.255 nan 4.420 nan 0.000 0.216 50 P C 1.055 178.334 177.300 -0.034 0.000 1.153 50 P CA 1.387 64.477 63.100 -0.017 0.000 0.858 50 P CB 0.136 31.837 31.700 0.003 0.000 0.789 51 Y N 0.685 120.947 120.300 -0.064 0.000 2.049 51 Y HA -0.200 4.350 4.550 -0.000 0.000 0.277 51 Y C 2.508 178.352 175.900 -0.094 0.000 1.143 51 Y CA 1.514 59.576 58.100 -0.063 0.000 1.115 51 Y CB -1.178 37.256 38.460 -0.044 0.000 0.975 51 Y HN -0.241 nan 8.280 nan 0.000 0.487 52 I N -0.164 120.318 120.570 -0.147 0.000 2.361 52 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 52 I C 2.181 178.088 176.117 -0.350 0.000 1.133 52 I CA 1.954 63.058 61.300 -0.327 0.000 1.413 52 I CB -0.795 36.917 38.000 -0.480 0.000 1.073 52 I HN 0.322 nan 8.210 nan 0.000 0.424 53 T N 0.381 114.787 114.554 -0.246 0.000 2.708 53 T HA -0.195 4.155 4.350 -0.000 0.000 0.266 53 T C 1.788 176.315 174.700 -0.289 0.000 1.037 53 T CA 1.740 63.682 62.100 -0.264 0.000 1.146 53 T CB -0.488 68.241 68.868 -0.230 0.000 0.865 53 T HN 0.381 nan 8.240 nan 0.000 0.435 54 N N 1.142 119.658 118.700 -0.307 0.000 2.069 54 N HA -0.141 4.598 4.740 -0.000 0.000 0.191 54 N C 1.972 177.332 175.510 -0.249 0.000 1.031 54 N CA 1.277 54.157 53.050 -0.284 0.000 0.852 54 N CB -0.114 38.211 38.487 -0.270 0.000 1.018 54 N HN 0.069 nan 8.380 nan 0.000 0.423 55 R N -0.116 120.191 120.500 -0.322 0.000 2.083 55 R HA -0.043 4.297 4.340 -0.000 0.000 0.237 55 R C 2.164 178.354 176.300 -0.184 0.000 1.137 55 R CA 1.712 57.670 56.100 -0.236 0.000 0.951 55 R CB -1.546 28.614 30.300 -0.233 0.000 0.851 55 R HN 0.378 nan 8.270 nan 0.000 0.434 56 T N 1.064 115.542 114.554 -0.126 0.000 2.720 56 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 56 T C 1.706 176.315 174.700 -0.150 0.000 1.037 56 T CA 1.337 63.392 62.100 -0.074 0.000 1.144 56 T CB -0.284 68.596 68.868 0.019 0.000 0.864 56 T HN 0.075 nan 8.240 nan 0.000 0.444 57 F N 0.693 120.439 119.950 -0.340 0.000 2.206 57 F HA 0.108 4.635 4.527 -0.000 0.000 0.298 57 F C 2.403 178.003 175.800 -0.332 0.000 1.090 57 F CA 0.606 58.418 58.000 -0.314 0.000 1.323 57 F CB -0.440 38.375 39.000 -0.308 0.000 1.028 57 F HN 0.050 nan 8.300 nan 0.000 0.492 58 M N -0.867 118.587 119.600 -0.243 0.000 2.229 58 M HA -0.133 4.347 4.480 -0.000 0.000 0.264 58 M C 2.284 178.173 176.300 -0.686 0.000 1.063 58 M CA 1.139 56.148 55.300 -0.485 0.000 1.114 58 M CB -1.104 31.080 32.600 -0.695 0.000 1.387 58 M HN 0.226 nan 8.290 nan 0.000 0.420 59 L N 0.704 121.546 121.223 -0.636 0.000 2.093 59 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 59 L C 2.449 179.068 176.870 -0.418 0.000 1.085 59 L CA 1.966 56.515 54.840 -0.485 0.000 0.755 59 L CB -0.878 41.034 42.059 -0.246 0.000 0.904 59 L HN 0.219 nan 8.230 nan 0.000 0.435 60 A N -0.733 121.878 122.820 -0.349 0.000 1.902 60 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 60 A C 2.331 179.753 177.584 -0.270 0.000 1.181 60 A CA 1.839 53.687 52.037 -0.314 0.000 0.623 60 A CB -0.562 18.233 19.000 -0.341 0.000 0.818 60 A HN 0.388 nan 8.150 nan 0.000 0.443 61 K N 0.170 120.426 120.400 -0.241 0.000 2.002 61 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 61 K C 1.915 178.424 176.600 -0.152 0.000 1.048 61 K CA 1.935 58.123 56.287 -0.164 0.000 0.930 61 K CB -0.397 32.024 32.500 -0.132 0.000 0.714 61 K HN 0.428 nan 8.250 nan 0.000 0.438 62 E N -0.068 120.014 120.200 -0.197 0.000 2.021 62 E HA -0.177 4.173 4.350 -0.000 0.000 0.200 62 E C 1.758 178.265 176.600 -0.156 0.000 1.015 62 E CA 2.079 58.422 56.400 -0.095 0.000 0.824 62 E CB -0.607 29.070 29.700 -0.040 0.000 0.762 62 E HN 0.339 nan 8.360 nan 0.000 0.454 63 A N -0.031 122.469 122.820 -0.533 0.000 1.978 63 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 63 A C 2.320 179.814 177.584 -0.150 0.000 1.170 63 A CA 2.303 54.014 52.037 -0.544 0.000 0.636 63 A CB -0.874 17.663 19.000 -0.771 0.000 0.810 63 A HN 0.422 nan 8.150 nan 0.000 0.448 64 S N -0.269 115.347 115.700 -0.140 0.000 2.428 64 S HA 0.054 4.524 4.470 -0.000 0.000 0.230 64 S C 1.524 176.112 174.600 -0.019 0.000 1.014 64 S CA 0.916 59.075 58.200 -0.069 0.000 0.957 64 S CB -0.584 62.567 63.200 -0.082 0.000 0.784 64 S HN 0.432 nan 8.310 nan 0.000 0.499 65 L N 0.826 122.045 121.223 -0.005 0.000 2.675 65 L HA 0.211 4.551 4.340 -0.000 0.000 0.238 65 L C 1.851 178.756 176.870 0.058 0.000 1.155 65 L CA 0.648 55.504 54.840 0.027 0.000 0.881 65 L CB -0.337 41.745 42.059 0.039 0.000 1.008 65 L HN 0.540 nan 8.230 nan 0.000 0.443 66 A N -1.719 121.145 122.820 0.074 0.000 2.635 66 A HA 0.157 4.477 4.320 -0.000 0.000 0.279 66 A C -0.184 177.445 177.584 0.076 0.000 1.122 66 A CA -0.335 51.763 52.037 0.100 0.000 0.965 66 A CB 0.135 19.251 19.000 0.193 0.000 1.221 66 A HN 0.209 nan 8.150 nan 0.000 0.566 67 D N -0.244 120.183 120.400 0.045 0.000 2.185 67 D HA 0.452 5.092 4.640 -0.000 0.000 0.247 67 D C 0.756 177.070 176.300 0.022 0.000 1.027 67 D CA -0.197 53.822 54.000 0.032 0.000 0.861 67 D CB 1.077 41.884 40.800 0.012 0.000 1.202 67 D HN 0.201 nan 8.370 nan 0.000 0.453 68 N N 1.090 119.803 118.700 0.021 0.000 2.397 68 N HA 0.059 4.799 4.740 -0.000 0.000 0.190 68 N C -0.609 174.907 175.510 0.011 0.000 1.099 68 N CA -0.338 52.722 53.050 0.016 0.000 0.876 68 N CB -0.268 38.230 38.487 0.017 0.000 1.143 68 N HN 0.142 nan 8.380 nan 0.000 0.468 69 N N 0.806 119.512 118.700 0.010 0.000 2.427 69 N HA 0.036 4.775 4.740 -0.000 0.000 0.269 69 N C 0.146 175.658 175.510 0.003 0.000 1.235 69 N CA 0.342 53.396 53.050 0.006 0.000 0.934 69 N CB 0.776 39.267 38.487 0.007 0.000 1.121 69 N HN 0.382 nan 8.380 nan 0.000 0.480 70 T N -2.475 112.080 114.554 0.002 0.000 3.251 70 T HA 0.222 4.572 4.350 -0.000 0.000 0.259 70 T C 0.098 174.798 174.700 -0.000 0.000 0.998 70 T CA -0.169 61.932 62.100 0.001 0.000 0.905 70 T CB 0.125 68.994 68.868 0.001 0.000 1.067 70 T HN 0.292 nan 8.240 nan 0.000 0.569 71 D N 0.571 120.970 120.400 -0.001 0.000 2.526 71 D HA 0.149 4.789 4.640 -0.000 0.000 0.293 71 D C 0.107 176.405 176.300 -0.003 0.000 1.081 71 D CA 0.312 54.311 54.000 -0.002 0.000 0.924 71 D CB 1.267 42.065 40.800 -0.002 0.000 1.498 71 D HN 0.379 nan 8.370 nan 0.000 0.497 72 V N 1.704 121.616 119.914 -0.003 0.000 2.394 72 V HA 0.476 4.596 4.120 -0.000 0.000 0.282 72 V C -0.013 176.078 176.094 -0.004 0.000 1.031 72 V CA -0.814 61.483 62.300 -0.005 0.000 0.881 72 V CB 1.796 33.615 31.823 -0.007 0.000 0.982 72 V HN -0.011 nan 8.190 nan 0.000 0.451 73 R N 3.755 124.253 120.500 -0.004 0.000 2.288 73 R HA 0.570 4.910 4.340 -0.000 0.000 0.326 73 R C 0.552 176.850 176.300 -0.004 0.000 0.959 73 R CA -0.586 55.513 56.100 -0.001 0.000 0.834 73 R CB 1.116 31.421 30.300 0.007 0.000 1.157 73 R HN 0.807 nan 8.270 nan 0.000 0.470 74 L N 3.811 125.029 121.223 -0.007 0.000 1.970 74 L HA -0.083 4.257 4.340 -0.000 0.000 0.212 74 L C 0.763 177.618 176.870 -0.026 0.000 1.071 74 L CA 1.349 56.177 54.840 -0.019 0.000 0.751 74 L CB -0.180 41.874 42.059 -0.007 0.000 0.889 74 L HN 0.636 nan 8.230 nan 0.000 0.432 75 I N 0.416 120.988 120.570 0.004 0.000 2.287 75 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 75 I C 0.482 176.663 176.117 0.107 0.000 1.069 75 I CA -0.179 61.145 61.300 0.039 0.000 1.237 75 I CB 0.619 38.669 38.000 0.083 0.000 1.418 75 I HN 0.099 nan 8.210 nan 0.000 0.481 76 G N 3.878 112.747 108.800 0.115 0.000 2.976 76 G HA2 0.175 4.135 3.960 -0.000 0.000 0.276 76 G HA3 0.175 4.135 3.960 -0.000 0.000 0.276 76 G C 0.263 175.306 174.900 0.239 0.000 1.207 76 G CA -0.252 44.941 45.100 0.155 0.000 0.803 76 G HN 0.444 nan 8.290 nan 0.000 0.572 77 E N -0.141 120.161 120.200 0.170 0.000 2.110 77 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 77 E C 2.162 178.878 176.600 0.193 0.000 0.988 77 E CA 1.027 57.547 56.400 0.200 0.000 0.804 77 E CB -0.069 29.707 29.700 0.126 0.000 0.745 77 E HN 0.424 nan 8.360 nan 0.000 0.458 78 K N 0.296 120.751 120.400 0.090 0.000 2.147 78 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 78 K C 2.192 178.811 176.600 0.031 0.000 1.049 78 K CA 0.725 57.040 56.287 0.045 0.000 0.936 78 K CB -0.133 32.355 32.500 -0.021 0.000 0.722 78 K HN 0.105 nan 8.250 nan 0.000 0.446 79 L N 0.094 121.282 121.223 -0.059 0.000 2.093 79 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 79 L C 1.470 178.123 176.870 -0.362 0.000 1.085 79 L CA 1.715 56.389 54.840 -0.278 0.000 0.755 79 L CB -0.168 41.601 42.059 -0.483 0.000 0.904 79 L HN 0.018 nan 8.230 nan 0.000 0.435 80 F N -2.184 117.813 119.950 0.078 0.000 2.749 80 F HA 0.183 4.710 4.527 0.000 0.000 0.300 80 F C 0.911 176.774 175.800 0.105 0.000 1.103 80 F CA -0.408 57.638 58.000 0.076 0.000 1.342 80 F CB -0.826 38.200 39.000 0.044 0.000 1.098 80 F HN 0.029 nan 8.300 nan 0.000 0.586 81 H N 0.509 119.692 119.070 0.187 0.000 3.125 81 H HA 0.314 4.870 4.556 0.000 0.000 0.310 81 H C 1.311 176.757 175.328 0.196 0.000 0.980 81 H CA 0.705 56.850 56.048 0.162 0.000 1.422 81 H CB 0.232 30.072 29.762 0.129 0.000 1.432 81 H HN 0.417 nan 8.280 nan 0.000 0.577 82 G N 3.284 111.818 108.800 -0.443 0.000 2.155 82 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.257 82 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.257 82 G C -0.393 174.380 174.900 -0.211 0.000 0.983 82 G CA 0.372 45.230 45.100 -0.404 0.000 0.676 82 G HN 0.653 nan 8.290 nan 0.000 0.528 83 V N 1.587 121.486 119.914 -0.026 0.000 2.409 83 V HA 0.666 4.786 4.120 -0.000 0.000 0.291 83 V C 0.940 177.058 176.094 0.039 0.000 1.020 83 V CA -0.390 61.942 62.300 0.054 0.000 0.848 83 V CB 1.437 33.355 31.823 0.158 0.000 0.990 83 V HN 0.917 nan 8.190 nan 0.000 0.430 84 S N 5.813 121.521 115.700 0.014 0.000 2.576 84 S HA 0.189 4.659 4.470 -0.000 0.000 0.272 84 S C 1.294 175.913 174.600 0.032 0.000 1.352 84 S CA -0.475 57.730 58.200 0.007 0.000 1.021 84 S CB 0.607 63.804 63.200 -0.005 0.000 0.887 84 S HN 0.541 nan 8.310 nan 0.000 0.542 85 M N 2.123 121.731 119.600 0.013 0.000 2.106 85 M HA -0.109 4.371 4.480 -0.000 0.000 0.259 85 M C 2.444 178.761 176.300 0.029 0.000 1.068 85 M CA 2.160 57.468 55.300 0.013 0.000 1.100 85 M CB -2.213 30.383 32.600 -0.007 0.000 1.351 85 M HN 1.000 nan 8.290 nan 0.000 0.404 86 S N -0.575 115.141 115.700 0.026 0.000 2.547 86 S HA -0.078 4.392 4.470 -0.000 0.000 0.235 86 S C 1.290 175.924 174.600 0.056 0.000 0.980 86 S CA 0.842 59.062 58.200 0.034 0.000 0.941 86 S CB -0.403 62.810 63.200 0.021 0.000 0.763 86 S HN 0.619 nan 8.310 nan 0.000 0.532 87 E N 0.276 120.520 120.200 0.073 0.000 2.511 87 E HA 0.226 4.576 4.350 -0.000 0.000 0.209 87 E C 1.896 178.600 176.600 0.173 0.000 0.986 87 E CA -0.361 56.107 56.400 0.113 0.000 0.974 87 E CB 0.176 29.929 29.700 0.089 0.000 1.030 87 E HN 0.412 nan 8.360 nan 0.000 0.490 88 R N 0.509 121.100 120.500 0.151 0.000 2.105 88 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 88 R C 2.368 178.767 176.300 0.165 0.000 1.135 88 R CA 1.301 57.519 56.100 0.196 0.000 0.967 88 R CB -0.572 29.834 30.300 0.177 0.000 0.861 88 R HN 0.239 nan 8.270 nan 0.000 0.442 89 c N 0.243 118.915 118.600 0.121 0.000 2.446 89 c HA -0.132 4.438 4.570 -0.000 0.000 0.277 89 c C 2.545 176.684 174.090 0.081 0.000 1.275 89 c CA 0.379 56.759 56.329 0.084 0.000 1.727 89 c CB -1.059 41.488 42.510 0.061 0.000 2.010 89 c HN 0.543 nan 8.230 nan 0.000 0.486 90 Y N 1.319 121.630 120.300 0.018 0.000 2.181 90 Y HA -0.132 4.417 4.550 -0.000 0.000 0.288 90 Y C 2.161 178.067 175.900 0.010 0.000 1.146 90 Y CA 2.159 60.262 58.100 0.005 0.000 1.164 90 Y CB -0.678 37.793 38.460 0.017 0.000 0.982 90 Y HN 0.353 nan 8.280 nan 0.000 0.515 91 L N -0.318 120.940 121.223 0.057 0.000 2.042 91 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 91 L C 2.031 178.833 176.870 -0.113 0.000 1.076 91 L CA 1.929 56.746 54.840 -0.040 0.000 0.749 91 L CB -0.692 41.392 42.059 0.041 0.000 0.893 91 L HN 0.233 nan 8.230 nan 0.000 0.432 92 M N -0.326 119.255 119.600 -0.032 0.000 2.296 92 M HA -0.182 4.298 4.480 -0.000 0.000 0.265 92 M C 2.209 178.458 176.300 -0.084 0.000 1.064 92 M CA 1.393 56.678 55.300 -0.024 0.000 1.109 92 M CB -1.183 31.446 32.600 0.048 0.000 1.396 92 M HN 0.402 nan 8.290 nan 0.000 0.430 93 K N 0.156 120.466 120.400 -0.151 0.000 2.063 93 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 93 K C 1.880 178.364 176.600 -0.195 0.000 1.048 93 K CA 1.248 57.422 56.287 -0.188 0.000 0.928 93 K CB 0.159 32.490 32.500 -0.282 0.000 0.713 93 K HN 0.285 nan 8.250 nan 0.000 0.442 94 Q N 0.461 120.101 119.800 -0.267 0.000 2.020 94 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 94 Q C 2.358 178.316 176.000 -0.071 0.000 0.982 94 Q CA 1.394 57.086 55.803 -0.185 0.000 0.838 94 Q CB -0.693 27.916 28.738 -0.216 0.000 0.899 94 Q HN 0.200 nan 8.270 nan 0.000 0.423 95 V N 1.596 121.463 119.914 -0.078 0.000 2.332 95 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 95 V C 2.374 178.494 176.094 0.042 0.000 1.055 95 V CA 1.647 63.941 62.300 -0.011 0.000 1.038 95 V CB -0.781 31.011 31.823 -0.051 0.000 0.651 95 V HN 0.221 nan 8.190 nan 0.000 0.450 96 L N 0.911 122.125 121.223 -0.015 0.000 2.056 96 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 96 L C 2.250 179.091 176.870 -0.047 0.000 1.078 96 L CA 2.076 56.895 54.840 -0.035 0.000 0.749 96 L CB -1.181 40.843 42.059 -0.058 0.000 0.901 96 L HN 0.378 nan 8.230 nan 0.000 0.433 97 N N -0.553 118.129 118.700 -0.030 0.000 2.069 97 N HA -0.295 4.445 4.740 -0.000 0.000 0.191 97 N C 2.089 177.606 175.510 0.011 0.000 1.031 97 N CA 1.973 55.013 53.050 -0.017 0.000 0.852 97 N CB -0.387 38.100 38.487 -0.001 0.000 1.018 97 N HN 0.462 nan 8.380 nan 0.000 0.423 98 F N 1.871 121.775 119.950 -0.076 0.000 2.134 98 F HA -0.120 4.406 4.527 -0.000 0.000 0.299 98 F C 2.400 178.156 175.800 -0.074 0.000 1.097 98 F CA 1.638 59.602 58.000 -0.060 0.000 1.264 98 F CB -0.832 38.132 39.000 -0.060 0.000 1.001 98 F HN -0.026 nan 8.300 nan 0.000 0.479 99 T N 1.511 116.013 114.554 -0.086 0.000 2.746 99 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 99 T C 2.158 176.666 174.700 -0.319 0.000 1.039 99 T CA 1.742 63.722 62.100 -0.199 0.000 1.142 99 T CB -0.485 68.348 68.868 -0.059 0.000 0.866 99 T HN 0.236 nan 8.240 nan 0.000 0.444 100 L N 0.557 121.574 121.223 -0.343 0.000 2.005 100 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 100 L C 2.975 179.444 176.870 -0.669 0.000 1.072 100 L CA 1.195 55.652 54.840 -0.638 0.000 0.744 100 L CB -0.437 41.239 42.059 -0.638 0.000 0.895 100 L HN 0.156 nan 8.230 nan 0.000 0.433 101 E N 0.196 120.223 120.200 -0.288 0.000 2.023 101 E HA -0.204 4.145 4.350 -0.000 0.000 0.196 101 E C 1.879 178.424 176.600 -0.092 0.000 1.003 101 E CA 1.323 57.720 56.400 -0.005 0.000 0.809 101 E CB -0.155 29.550 29.700 0.008 0.000 0.755 101 E HN 0.470 nan 8.360 nan 0.000 0.449 102 E N -0.078 119.897 120.200 -0.374 0.000 2.474 102 E HA 0.061 4.411 4.350 -0.000 0.000 0.195 102 E C 1.712 178.088 176.600 -0.373 0.000 1.039 102 E CA 0.099 56.251 56.400 -0.413 0.000 0.881 102 E CB 0.942 30.213 29.700 -0.715 0.000 0.970 102 E HN 0.073 nan 8.360 nan 0.000 0.486 103 V N -0.155 119.546 119.914 -0.355 0.000 3.161 103 V HA 0.041 4.161 4.120 -0.000 0.000 0.221 103 V C 2.067 178.095 176.094 -0.111 0.000 1.296 103 V CA 0.142 62.315 62.300 -0.211 0.000 1.306 103 V CB -0.101 31.593 31.823 -0.216 0.000 1.171 103 V HN 0.052 nan 8.190 nan 0.000 0.513 104 L N -0.761 120.358 121.223 -0.172 0.000 2.007 104 L HA -0.040 4.300 4.340 -0.000 0.000 0.205 104 L C 2.491 179.363 176.870 0.003 0.000 1.073 104 L CA 1.652 56.423 54.840 -0.114 0.000 0.744 104 L CB -0.655 41.266 42.059 -0.230 0.000 0.898 104 L HN 0.236 nan 8.230 nan 0.000 0.435 105 F N -0.049 119.885 119.950 -0.026 0.000 2.184 105 F HA -0.170 4.357 4.527 -0.000 0.000 0.301 105 F C -0.112 175.678 175.800 -0.015 0.000 1.076 105 F CA 0.958 58.947 58.000 -0.018 0.000 1.295 105 F CB -2.381 36.600 39.000 -0.032 0.000 1.026 105 F HN 0.135 nan 8.300 nan 0.000 0.494 106 P HA -0.120 nan 4.420 nan 0.000 0.203 106 P C 0.850 178.194 177.300 0.073 0.000 1.202 106 P CA 1.033 64.180 63.100 0.079 0.000 0.917 106 P CB -0.154 31.566 31.700 0.034 0.000 0.750 107 Q N 0.665 120.503 119.800 0.064 0.000 2.571 107 Q HA -0.090 4.250 4.340 -0.000 0.000 0.203 107 Q C 1.584 177.637 176.000 0.088 0.000 0.923 107 Q CA 0.930 56.773 55.803 0.067 0.000 1.043 107 Q CB -1.062 27.744 28.738 0.112 0.000 1.039 107 Q HN 0.381 nan 8.270 nan 0.000 0.573 108 S N 0.998 116.754 115.700 0.093 0.000 2.382 108 S HA -0.157 4.313 4.470 -0.000 0.000 0.228 108 S C 1.377 176.017 174.600 0.067 0.000 1.027 108 S CA 1.264 59.528 58.200 0.105 0.000 0.991 108 S CB -0.154 63.116 63.200 0.117 0.000 0.823 108 S HN 0.515 nan 8.310 nan 0.000 0.469 109 D N 1.051 121.468 120.400 0.028 0.000 2.371 109 D HA 0.012 4.652 4.640 -0.000 0.000 0.234 109 D C 0.697 176.970 176.300 -0.045 0.000 1.049 109 D CA 0.193 54.190 54.000 -0.004 0.000 0.907 109 D CB -0.240 40.550 40.800 -0.016 0.000 0.891 109 D HN 0.466 nan 8.370 nan 0.000 0.531 110 R N -1.504 118.963 120.500 -0.055 0.000 2.939 110 R HA 0.407 4.747 4.340 -0.000 0.000 0.254 110 R C -0.454 175.818 176.300 -0.047 0.000 1.123 110 R CA -0.703 55.273 56.100 -0.206 0.000 1.020 110 R CB 0.569 30.580 30.300 -0.482 0.000 1.206 110 R HN -0.154 nan 8.270 nan 0.000 0.491 111 F N -0.266 119.719 119.950 0.058 0.000 3.067 111 F HA -0.276 4.251 4.527 0.000 0.000 0.279 111 F C -0.262 175.589 175.800 0.086 0.000 0.945 111 F CA 0.895 58.961 58.000 0.109 0.000 0.948 111 F CB -1.910 37.173 39.000 0.140 0.000 0.898 111 F HN 0.492 nan 8.300 nan 0.000 0.746 112 Q N 1.805 121.667 119.800 0.103 0.000 2.368 112 Q HA 0.288 4.628 4.340 -0.000 0.000 0.237 112 Q C -1.239 174.631 176.000 -0.216 0.000 0.987 112 Q CA -1.359 54.437 55.803 -0.012 0.000 0.896 112 Q CB 0.623 29.346 28.738 -0.025 0.000 1.241 112 Q HN 0.069 nan 8.270 nan 0.000 0.485 113 P HA 0.022 nan 4.420 nan 0.000 0.263 113 P C -0.159 177.084 177.300 -0.094 0.000 1.448 113 P CA 0.266 63.263 63.100 -0.173 0.000 0.983 113 P CB 0.244 31.856 31.700 -0.147 0.000 1.481 114 Y N 0.195 120.544 120.300 0.081 0.000 2.114 114 Y HA -0.147 4.403 4.550 0.000 0.000 0.284 114 Y C 2.712 178.658 175.900 0.077 0.000 1.143 114 Y CA 1.266 59.401 58.100 0.059 0.000 1.135 114 Y CB -1.456 37.028 38.460 0.039 0.000 0.980 114 Y HN -0.105 nan 8.280 nan 0.000 0.499 115 M N 0.551 120.317 119.600 0.276 0.000 2.108 115 M HA -0.324 4.155 4.480 -0.000 0.000 0.257 115 M C 2.220 178.619 176.300 0.165 0.000 1.071 115 M CA 1.881 57.304 55.300 0.206 0.000 1.093 115 M CB -0.566 32.163 32.600 0.215 0.000 1.345 115 M HN 0.392 nan 8.290 nan 0.000 0.403 116 Q N -0.641 119.244 119.800 0.141 0.000 2.291 116 Q HA -0.201 4.138 4.340 -0.000 0.000 0.206 116 Q C 1.346 177.430 176.000 0.139 0.000 0.976 116 Q CA 1.767 57.643 55.803 0.123 0.000 0.875 116 Q CB 0.067 28.858 28.738 0.088 0.000 0.927 116 Q HN 0.716 nan 8.270 nan 0.000 0.450 117 E N -1.411 118.886 120.200 0.161 0.000 2.290 117 E HA -0.022 4.328 4.350 -0.000 0.000 0.199 117 E C 1.925 178.645 176.600 0.200 0.000 0.912 117 E CA 0.551 57.059 56.400 0.181 0.000 0.924 117 E CB 0.452 30.275 29.700 0.206 0.000 0.901 117 E HN 0.102 nan 8.360 nan 0.000 0.487 118 V N 1.377 121.405 119.914 0.190 0.000 2.358 118 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 118 V C 2.326 178.567 176.094 0.245 0.000 1.047 118 V CA 1.228 63.665 62.300 0.228 0.000 1.035 118 V CB -0.312 31.610 31.823 0.165 0.000 0.658 118 V HN 0.100 nan 8.190 nan 0.000 0.452 119 V N 0.370 120.384 119.914 0.167 0.000 2.255 119 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 119 V C 0.213 176.389 176.094 0.137 0.000 1.051 119 V CA 2.657 65.024 62.300 0.113 0.000 1.018 119 V CB -1.886 30.013 31.823 0.126 0.000 0.641 119 V HN 0.511 nan 8.190 nan 0.000 0.445 120 P HA -0.206 nan 4.420 nan 0.000 0.216 120 P C 1.725 179.118 177.300 0.154 0.000 1.153 120 P CA 1.567 64.765 63.100 0.163 0.000 0.858 120 P CB -0.159 31.637 31.700 0.160 0.000 0.789 121 F N 0.298 120.288 119.950 0.065 0.000 2.075 121 F HA -0.173 4.354 4.527 -0.000 0.000 0.297 121 F C 1.945 177.761 175.800 0.026 0.000 1.113 121 F CA 1.537 59.567 58.000 0.050 0.000 1.218 121 F CB -1.117 37.931 39.000 0.080 0.000 0.984 121 F HN -0.257 nan 8.300 nan 0.000 0.472 122 L N 0.051 121.148 121.223 -0.210 0.000 2.083 122 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 122 L C 2.813 179.539 176.870 -0.239 0.000 1.083 122 L CA 1.126 55.773 54.840 -0.320 0.000 0.752 122 L CB -1.188 40.804 42.059 -0.111 0.000 0.899 122 L HN 0.310 nan 8.230 nan 0.000 0.433 123 A N 0.061 122.810 122.820 -0.118 0.000 1.902 123 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 123 A C 2.379 179.923 177.584 -0.067 0.000 1.181 123 A CA 1.372 53.382 52.037 -0.046 0.000 0.623 123 A CB -0.452 18.598 19.000 0.083 0.000 0.818 123 A HN 0.302 nan 8.150 nan 0.000 0.443 124 R N -0.503 119.943 120.500 -0.090 0.000 2.083 124 R HA -0.117 4.223 4.340 -0.000 0.000 0.237 124 R C 2.077 178.286 176.300 -0.151 0.000 1.137 124 R CA 1.630 57.675 56.100 -0.092 0.000 0.951 124 R CB -0.610 29.646 30.300 -0.073 0.000 0.851 124 R HN 0.534 nan 8.270 nan 0.000 0.434 125 L N -0.308 120.756 121.223 -0.266 0.000 2.046 125 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 125 L C 2.611 179.382 176.870 -0.164 0.000 1.077 125 L CA 1.147 55.829 54.840 -0.263 0.000 0.747 125 L CB -0.508 41.320 42.059 -0.385 0.000 0.896 125 L HN 0.193 nan 8.230 nan 0.000 0.432 126 S N -0.025 115.589 115.700 -0.143 0.000 2.402 126 S HA -0.184 4.286 4.470 -0.000 0.000 0.229 126 S C 1.738 176.297 174.600 -0.069 0.000 1.021 126 S CA 1.606 59.748 58.200 -0.097 0.000 0.974 126 S CB -0.249 62.902 63.200 -0.081 0.000 0.800 126 S HN 0.455 nan 8.310 nan 0.000 0.484 127 N N 1.248 119.912 118.700 -0.060 0.000 2.080 127 N HA -0.051 4.689 4.740 -0.000 0.000 0.189 127 N C 1.833 177.310 175.510 -0.054 0.000 1.036 127 N CA 1.555 54.582 53.050 -0.037 0.000 0.846 127 N CB -0.239 38.234 38.487 -0.024 0.000 1.015 127 N HN 0.333 nan 8.380 nan 0.000 0.423 128 R N -0.084 120.372 120.500 -0.073 0.000 2.103 128 R HA -0.072 4.268 4.340 -0.000 0.000 0.242 128 R C 1.898 178.138 176.300 -0.100 0.000 1.142 128 R CA 1.268 57.319 56.100 -0.082 0.000 0.960 128 R CB -0.523 29.721 30.300 -0.094 0.000 0.858 128 R HN 0.323 nan 8.270 nan 0.000 0.439 129 L N 1.230 122.392 121.223 -0.102 0.000 2.610 129 L HA -0.041 4.299 4.340 -0.000 0.000 0.232 129 L C 2.295 179.085 176.870 -0.133 0.000 1.149 129 L CA 0.444 55.214 54.840 -0.118 0.000 0.872 129 L CB -0.360 41.637 42.059 -0.104 0.000 0.992 129 L HN 0.303 nan 8.230 nan 0.000 0.447 130 S N -1.172 114.469 115.700 -0.098 0.000 2.402 130 S HA -0.139 4.331 4.470 -0.000 0.000 0.229 130 S C 1.576 176.105 174.600 -0.117 0.000 1.021 130 S CA 1.105 59.261 58.200 -0.073 0.000 0.974 130 S CB -0.769 62.425 63.200 -0.010 0.000 0.800 130 S HN 0.498 nan 8.310 nan 0.000 0.484 131 T N -0.336 114.150 114.554 -0.113 0.000 3.591 131 T HA 0.477 4.827 4.350 -0.000 0.000 0.232 131 T C -0.110 174.440 174.700 -0.250 0.000 1.116 131 T CA -0.500 61.555 62.100 -0.074 0.000 1.063 131 T CB -1.160 67.712 68.868 0.007 0.000 1.227 131 T HN 0.567 nan 8.240 nan 0.000 0.685 132 c N 3.585 121.864 118.600 -0.536 0.000 2.505 132 c HA 0.742 5.312 4.570 -0.000 0.000 0.342 132 c C -0.880 172.871 174.090 -0.565 0.000 1.121 132 c CA -0.527 55.571 56.329 -0.385 0.000 1.306 132 c CB 0.224 42.616 42.510 -0.196 0.000 1.897 132 c HN 0.823 nan 8.230 nan 0.000 0.446 133 H N 3.902 123.070 119.070 0.164 0.000 2.943 133 H HA 0.698 5.254 4.556 -0.000 0.000 0.323 133 H C -0.655 174.603 175.328 -0.117 0.000 1.296 133 H CA -0.354 55.745 56.048 0.086 0.000 1.155 133 H CB 1.791 31.585 29.762 0.053 0.000 1.882 133 H HN 0.885 nan 8.280 nan 0.000 0.553 134 I N -1.076 119.359 120.570 -0.225 0.000 2.730 134 I HA 0.305 4.475 4.170 -0.000 0.000 0.298 134 I C 1.111 177.141 176.117 -0.145 0.000 1.089 134 I CA -0.912 60.243 61.300 -0.241 0.000 1.041 134 I CB 2.848 40.574 38.000 -0.456 0.000 1.235 134 I HN 0.557 nan 8.210 nan 0.000 0.423 135 E N 4.547 124.698 120.200 -0.081 0.000 2.021 135 E HA 0.032 4.382 4.350 -0.000 0.000 0.189 135 E C 1.192 177.756 176.600 -0.061 0.000 0.980 135 E CA 0.999 57.366 56.400 -0.055 0.000 0.803 135 E CB -0.935 28.746 29.700 -0.032 0.000 0.766 135 E HN 0.850 nan 8.360 nan 0.000 0.449 136 G N 1.430 110.193 108.800 -0.060 0.000 2.268 136 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.330 136 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.330 136 G C -0.631 174.241 174.900 -0.046 0.000 1.413 136 G CA 0.385 45.457 45.100 -0.046 0.000 1.094 136 G HN 0.407 nan 8.290 nan 0.000 0.581 137 D N -0.970 119.414 120.400 -0.027 0.000 2.249 137 D HA 0.296 4.936 4.640 -0.000 0.000 0.246 137 D C 0.154 176.455 176.300 0.002 0.000 1.114 137 D CA -0.513 53.482 54.000 -0.008 0.000 0.854 137 D CB 1.056 41.861 40.800 0.007 0.000 1.132 137 D HN 0.257 nan 8.370 nan 0.000 0.461 138 D N 3.580 123.988 120.400 0.014 0.000 2.463 138 D HA -0.012 4.628 4.640 -0.000 0.000 0.224 138 D C 1.367 177.716 176.300 0.082 0.000 1.174 138 D CA -0.363 53.670 54.000 0.054 0.000 0.829 138 D CB -0.048 40.793 40.800 0.068 0.000 0.993 138 D HN 0.340 nan 8.370 nan 0.000 0.497 139 L N 0.531 121.794 121.223 0.066 0.000 2.027 139 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 139 L C 2.342 179.241 176.870 0.049 0.000 1.074 139 L CA 1.478 56.349 54.840 0.052 0.000 0.745 139 L CB -0.603 41.484 42.059 0.046 0.000 0.898 139 L HN 0.247 nan 8.230 nan 0.000 0.433 140 H N -0.638 118.442 119.070 0.017 0.000 2.423 140 H HA -0.112 4.444 4.556 0.000 0.000 0.297 140 H C 2.261 177.599 175.328 0.017 0.000 1.075 140 H CA 2.014 58.072 56.048 0.016 0.000 1.342 140 H CB 0.212 29.984 29.762 0.016 0.000 1.395 140 H HN 0.373 nan 8.280 nan 0.000 0.530 141 I N 0.678 121.316 120.570 0.113 0.000 2.202 141 I HA -0.248 3.921 4.170 -0.000 0.000 0.242 141 I C 2.535 178.649 176.117 -0.005 0.000 1.091 141 I CA 0.884 62.234 61.300 0.083 0.000 1.368 141 I CB -0.151 37.955 38.000 0.176 0.000 1.058 141 I HN 0.218 nan 8.210 nan 0.000 0.410 142 Q N 0.215 120.024 119.800 0.016 0.000 2.226 142 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 142 Q C 2.162 178.112 176.000 -0.084 0.000 0.975 142 Q CA 1.220 57.010 55.803 -0.022 0.000 0.866 142 Q CB -0.427 28.318 28.738 0.012 0.000 0.915 142 Q HN 0.476 nan 8.270 nan 0.000 0.440 143 R N 0.538 120.968 120.500 -0.116 0.000 2.090 143 R HA -0.090 4.250 4.340 -0.000 0.000 0.228 143 R C 1.598 177.786 176.300 -0.188 0.000 1.110 143 R CA 1.144 57.151 56.100 -0.156 0.000 0.973 143 R CB 0.163 30.344 30.300 -0.198 0.000 0.869 143 R HN 0.173 nan 8.270 nan 0.000 0.440 144 N N -0.041 118.525 118.700 -0.223 0.000 2.084 144 N HA -0.133 4.607 4.740 -0.000 0.000 0.190 144 N C 1.712 177.108 175.510 -0.189 0.000 1.030 144 N CA 1.393 54.322 53.050 -0.200 0.000 0.849 144 N CB -0.373 38.006 38.487 -0.179 0.000 1.012 144 N HN -0.008 nan 8.380 nan 0.000 0.423 145 V N 0.962 120.766 119.914 -0.183 0.000 2.332 145 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 145 V C 2.434 178.377 176.094 -0.251 0.000 1.055 145 V CA 1.584 63.755 62.300 -0.215 0.000 1.038 145 V CB -0.632 31.080 31.823 -0.185 0.000 0.651 145 V HN 0.283 nan 8.190 nan 0.000 0.450 146 Q N 0.778 120.458 119.800 -0.200 0.000 2.077 146 Q HA -0.273 4.067 4.340 -0.000 0.000 0.206 146 Q C 2.123 178.008 176.000 -0.191 0.000 0.989 146 Q CA 2.306 57.995 55.803 -0.190 0.000 0.853 146 Q CB -0.442 28.217 28.738 -0.131 0.000 0.907 146 Q HN 0.555 nan 8.270 nan 0.000 0.418 147 K N -0.241 120.060 120.400 -0.166 0.000 2.103 147 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 147 K C 1.939 178.445 176.600 -0.155 0.000 1.048 147 K CA 1.405 57.608 56.287 -0.139 0.000 0.930 147 K CB -0.517 31.910 32.500 -0.123 0.000 0.716 147 K HN 0.396 nan 8.250 nan 0.000 0.444 148 L N 0.161 121.263 121.223 -0.202 0.000 2.072 148 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 148 L C 1.855 178.543 176.870 -0.303 0.000 1.079 148 L CA 1.396 56.110 54.840 -0.210 0.000 0.752 148 L CB -0.186 41.742 42.059 -0.219 0.000 0.906 148 L HN 0.102 nan 8.230 nan 0.000 0.436 149 K N -0.156 119.943 120.400 -0.502 0.000 2.097 149 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 149 K C 1.706 178.155 176.600 -0.251 0.000 1.049 149 K CA 1.598 57.453 56.287 -0.719 0.000 0.933 149 K CB -0.227 31.799 32.500 -0.790 0.000 0.717 149 K HN 0.396 nan 8.250 nan 0.000 0.442 150 D N 0.392 120.688 120.400 -0.173 0.000 2.087 150 D HA -0.131 4.509 4.640 -0.000 0.000 0.192 150 D C 1.924 178.200 176.300 -0.041 0.000 0.993 150 D CA 1.522 55.474 54.000 -0.080 0.000 0.828 150 D CB -0.505 40.251 40.800 -0.075 0.000 0.968 150 D HN 0.130 nan 8.370 nan 0.000 0.448 151 T N 0.945 115.468 114.554 -0.052 0.000 2.699 151 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 151 T C 2.236 176.945 174.700 0.016 0.000 1.036 151 T CA 1.001 63.088 62.100 -0.021 0.000 1.147 151 T CB -0.388 68.462 68.868 -0.031 0.000 0.862 151 T HN -0.019 nan 8.240 nan 0.000 0.446 152 V N 1.225 121.166 119.914 0.045 0.000 2.358 152 V HA -0.104 4.016 4.120 -0.000 0.000 0.246 152 V C 2.578 178.739 176.094 0.113 0.000 1.047 152 V CA 1.311 63.680 62.300 0.116 0.000 1.035 152 V CB -0.378 31.605 31.823 0.267 0.000 0.658 152 V HN 0.330 nan 8.190 nan 0.000 0.452 153 K N 0.955 121.425 120.400 0.117 0.000 2.097 153 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 153 K C 2.135 178.766 176.600 0.053 0.000 1.050 153 K CA 1.678 58.021 56.287 0.094 0.000 0.938 153 K CB -0.399 32.155 32.500 0.091 0.000 0.718 153 K HN 0.665 nan 8.250 nan 0.000 0.442 154 K N 1.069 121.490 120.400 0.035 0.000 2.097 154 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 154 K C 1.841 178.455 176.600 0.023 0.000 1.050 154 K CA 1.052 57.352 56.287 0.022 0.000 0.938 154 K CB -0.227 32.278 32.500 0.009 0.000 0.718 154 K HN 0.002 nan 8.250 nan 0.000 0.442 155 L N 1.063 122.303 121.223 0.029 0.000 2.610 155 L HA 0.130 4.470 4.340 -0.000 0.000 0.232 155 L C 1.397 178.286 176.870 0.032 0.000 1.149 155 L CA 0.222 55.079 54.840 0.027 0.000 0.872 155 L CB -1.121 40.955 42.059 0.029 0.000 0.992 155 L HN 0.662 nan 8.230 nan 0.000 0.447 156 G N 1.584 110.406 108.800 0.037 0.000 2.614 156 G HA2 -0.493 3.467 3.960 -0.000 0.000 0.303 156 G HA3 -0.493 3.467 3.960 -0.000 0.000 0.303 156 G C 0.780 175.702 174.900 0.037 0.000 1.270 156 G CA 0.910 46.032 45.100 0.036 0.000 0.988 156 G HN 0.423 nan 8.290 nan 0.000 0.551 157 E N 0.308 120.527 120.200 0.031 0.000 2.113 157 E HA -0.248 4.102 4.350 -0.000 0.000 0.210 157 E C 2.732 179.357 176.600 0.043 0.000 1.040 157 E CA 3.826 60.245 56.400 0.031 0.000 0.847 157 E CB -0.585 29.129 29.700 0.023 0.000 0.755 157 E HN 1.117 nan 8.360 nan 0.000 0.459 158 S N -1.177 114.548 115.700 0.041 0.000 2.489 158 S HA 0.074 4.544 4.470 -0.000 0.000 0.228 158 S C 2.101 176.731 174.600 0.050 0.000 0.995 158 S CA 0.482 58.712 58.200 0.049 0.000 0.934 158 S CB -0.269 62.955 63.200 0.040 0.000 0.771 158 S HN 0.424 nan 8.310 nan 0.000 0.522 159 G N 1.652 110.481 108.800 0.048 0.000 2.408 159 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.217 159 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.217 159 G C 1.359 176.295 174.900 0.060 0.000 1.150 159 G CA 0.645 45.777 45.100 0.053 0.000 0.776 159 G HN 0.624 nan 8.290 nan 0.000 0.542 160 E N -0.106 120.128 120.200 0.057 0.000 2.150 160 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 160 E C 2.456 179.094 176.600 0.064 0.000 0.985 160 E CA 0.311 56.740 56.400 0.048 0.000 0.814 160 E CB -0.011 29.711 29.700 0.038 0.000 0.752 160 E HN 0.299 nan 8.360 nan 0.000 0.466 161 I N 1.537 122.159 120.570 0.088 0.000 2.252 161 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 161 I C 2.431 178.573 176.117 0.041 0.000 1.102 161 I CA 1.354 62.725 61.300 0.119 0.000 1.385 161 I CB -0.848 37.240 38.000 0.148 0.000 1.064 161 I HN 0.095 nan 8.210 nan 0.000 0.414 162 K N 1.579 121.998 120.400 0.032 0.000 2.057 162 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 162 K C 2.229 178.823 176.600 -0.010 0.000 1.049 162 K CA 1.651 57.943 56.287 0.007 0.000 0.931 162 K CB -0.052 32.457 32.500 0.016 0.000 0.714 162 K HN 0.185 nan 8.250 nan 0.000 0.440 163 A N 1.681 124.507 122.820 0.010 0.000 1.883 163 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 163 A C 2.138 179.697 177.584 -0.041 0.000 1.186 163 A CA 1.806 53.846 52.037 0.005 0.000 0.624 163 A CB -0.703 18.318 19.000 0.036 0.000 0.822 163 A HN 0.403 nan 8.150 nan 0.000 0.444 164 I N -0.228 120.306 120.570 -0.060 0.000 2.361 164 I HA -0.192 3.978 4.170 -0.000 0.000 0.251 164 I C 2.488 178.489 176.117 -0.193 0.000 1.133 164 I CA 1.035 62.257 61.300 -0.130 0.000 1.413 164 I CB -0.574 37.328 38.000 -0.164 0.000 1.073 164 I HN 0.412 nan 8.210 nan 0.000 0.424 165 G N 0.027 108.729 108.800 -0.164 0.000 2.598 165 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.215 165 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.215 165 G C 1.307 176.117 174.900 -0.150 0.000 1.131 165 G CA 0.188 45.184 45.100 -0.173 0.000 0.785 165 G HN 0.429 nan 8.290 nan 0.000 0.539 166 E N -0.334 119.795 120.200 -0.119 0.000 2.501 166 E HA 0.256 4.606 4.350 -0.000 0.000 0.200 166 E C 1.856 178.383 176.600 -0.120 0.000 1.016 166 E CA -0.396 55.941 56.400 -0.105 0.000 0.921 166 E CB 0.230 29.898 29.700 -0.052 0.000 1.034 166 E HN 0.330 nan 8.360 nan 0.000 0.468 167 L N 1.713 122.847 121.223 -0.149 0.000 2.261 167 L HA -0.223 4.117 4.340 -0.000 0.000 0.216 167 L C 2.138 178.884 176.870 -0.205 0.000 1.114 167 L CA 1.141 55.906 54.840 -0.125 0.000 0.777 167 L CB -0.453 41.533 42.059 -0.122 0.000 0.910 167 L HN 0.272 nan 8.230 nan 0.000 0.440 168 D N 0.217 120.369 120.400 -0.412 0.000 2.149 168 D HA -0.198 4.441 4.640 -0.000 0.000 0.201 168 D C 2.121 178.227 176.300 -0.323 0.000 0.972 168 D CA 1.153 54.690 54.000 -0.772 0.000 0.835 168 D CB -0.506 39.628 40.800 -1.110 0.000 0.966 168 D HN 0.324 nan 8.370 nan 0.000 0.476 169 L N -0.491 120.635 121.223 -0.161 0.000 2.156 169 L HA -0.032 4.307 4.340 -0.000 0.000 0.208 169 L C 2.532 179.426 176.870 0.039 0.000 1.095 169 L CA 0.261 55.082 54.840 -0.031 0.000 0.770 169 L CB -0.333 41.722 42.059 -0.007 0.000 0.914 169 L HN 0.056 nan 8.230 nan 0.000 0.439 170 L N -0.382 120.862 121.223 0.035 0.000 2.027 170 L HA -0.222 4.118 4.340 -0.000 0.000 0.206 170 L C 2.364 179.312 176.870 0.130 0.000 1.074 170 L CA 1.726 56.613 54.840 0.077 0.000 0.745 170 L CB -0.647 41.446 42.059 0.057 0.000 0.898 170 L HN 0.112 nan 8.230 nan 0.000 0.433 171 F N -0.280 119.669 119.950 -0.001 0.000 2.102 171 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 171 F C 2.276 178.073 175.800 -0.005 0.000 1.105 171 F CA 2.069 60.127 58.000 0.096 0.000 1.239 171 F CB -0.259 38.828 39.000 0.146 0.000 0.991 171 F HN 0.102 nan 8.300 nan 0.000 0.474 172 M N -0.575 119.205 119.600 0.300 0.000 2.175 172 M HA -0.199 4.281 4.480 -0.000 0.000 0.264 172 M C 2.293 178.550 176.300 -0.073 0.000 1.063 172 M CA 1.775 57.149 55.300 0.124 0.000 1.119 172 M CB -0.341 32.338 32.600 0.132 0.000 1.377 172 M HN 0.056 nan 8.290 nan 0.000 0.415 173 S N 0.473 116.159 115.700 -0.023 0.000 2.368 173 S HA -0.070 4.400 4.470 -0.000 0.000 0.224 173 S C 1.805 176.355 174.600 -0.083 0.000 1.029 173 S CA 1.037 59.221 58.200 -0.027 0.000 0.988 173 S CB -0.393 62.906 63.200 0.164 0.000 0.838 173 S HN 0.381 nan 8.310 nan 0.000 0.462 174 L N 1.085 122.242 121.223 -0.109 0.000 1.989 174 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 174 L C 2.755 179.381 176.870 -0.407 0.000 1.071 174 L CA 1.552 56.308 54.840 -0.140 0.000 0.749 174 L CB -0.438 41.606 42.059 -0.025 0.000 0.890 174 L HN 0.282 nan 8.230 nan 0.000 0.431 175 R N 0.283 120.210 120.500 -0.955 0.000 2.097 175 R HA -0.206 4.133 4.340 -0.000 0.000 0.236 175 R C 2.143 178.126 176.300 -0.528 0.000 1.135 175 R CA 2.190 57.475 56.100 -1.357 0.000 0.934 175 R CB -0.208 29.260 30.300 -1.386 0.000 0.846 175 R HN 0.378 nan 8.270 nan 0.000 0.431 176 N N 0.377 118.876 118.700 -0.336 0.000 2.120 176 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 176 N C 1.609 177.033 175.510 -0.143 0.000 1.024 176 N CA 1.657 54.589 53.050 -0.198 0.000 0.852 176 N CB -0.459 37.923 38.487 -0.175 0.000 1.003 176 N HN 0.402 nan 8.380 nan 0.000 0.424 177 A N 0.132 122.877 122.820 -0.125 0.000 1.929 177 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 177 A C 2.399 179.969 177.584 -0.023 0.000 1.176 177 A CA 1.054 53.062 52.037 -0.050 0.000 0.628 177 A CB -0.560 18.449 19.000 0.016 0.000 0.816 177 A HN 0.440 nan 8.150 nan 0.000 0.444 178 c N -0.471 118.109 118.600 -0.033 0.000 2.590 178 c HA 0.339 4.909 4.570 -0.000 0.000 0.272 178 c C 1.444 175.555 174.090 0.035 0.000 1.338 178 c CA -0.330 56.008 56.329 0.016 0.000 1.746 178 c CB -1.427 41.114 42.510 0.052 0.000 2.020 178 c HN 0.680 nan 8.230 nan 0.000 0.531 179 I N 0.000 120.581 120.570 0.019 0.000 2.984 179 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 179 I CA 0.000 61.329 61.300 0.049 0.000 1.566 179 I CB 0.000 38.033 38.000 0.055 0.000 1.214 179 I HN 0.000 nan 8.210 nan 0.000 0.494