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 3dgc_1_M DATA FIRST_RESID 39 DATA SEQUENCE HcRLDKSNFQ QPYITNRTFM LAKEASLADQ NTDVRLIGEK LFHGVSMSER DATA SEQUENCE cYLMKQVLQF 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 0.000 175.364 175.328 0.061 0.000 0.993 39 H CA 0.000 56.091 56.048 0.072 0.000 1.023 39 H CB 0.000 29.804 29.762 0.070 0.000 1.292 40 c N 3.134 121.877 118.600 0.239 0.000 2.145 40 c HA 0.713 5.282 4.570 -0.002 0.000 0.374 40 c C 0.671 174.816 174.090 0.092 0.000 1.035 40 c CA -0.193 56.210 56.329 0.124 0.000 1.431 40 c CB -1.908 40.650 42.510 0.081 0.000 1.789 40 c HN 0.414 nan 8.230 nan 0.000 0.483 41 R N 2.202 122.755 120.500 0.089 0.000 2.709 41 R HA 0.692 5.031 4.340 -0.002 0.000 0.270 41 R C -2.289 174.058 176.300 0.079 0.000 1.038 41 R CA -0.631 55.516 56.100 0.079 0.000 0.872 41 R CB 0.929 31.274 30.300 0.075 0.000 1.259 41 R HN 0.566 nan 8.270 nan 0.000 0.473 42 L N 2.573 123.858 121.223 0.104 0.000 2.436 42 L HA 0.403 4.742 4.340 -0.002 0.000 0.268 42 L C -0.783 176.160 176.870 0.121 0.000 0.974 42 L CA -1.186 53.714 54.840 0.100 0.000 0.826 42 L CB 2.269 44.417 42.059 0.148 0.000 1.291 42 L HN 0.690 nan 8.230 nan 0.000 0.406 43 D N 2.158 122.587 120.400 0.048 0.000 2.478 43 D HA -0.076 4.563 4.640 -0.002 0.000 0.234 43 D C 0.809 177.164 176.300 0.092 0.000 1.154 43 D CA 0.304 54.336 54.000 0.053 0.000 0.874 43 D CB 1.521 42.329 40.800 0.013 0.000 1.198 43 D HN 0.495 nan 8.370 nan 0.000 0.455 44 K N 0.824 121.306 120.400 0.137 0.000 2.209 44 K HA -0.147 4.172 4.320 -0.002 0.000 0.204 44 K C 1.710 178.404 176.600 0.157 0.000 1.048 44 K CA 1.130 57.551 56.287 0.225 0.000 0.940 44 K CB 0.074 32.666 32.500 0.153 0.000 0.729 44 K HN 0.381 nan 8.250 nan 0.000 0.451 45 S N 0.383 116.114 115.700 0.052 0.000 2.474 45 S HA -0.069 4.400 4.470 -0.002 0.000 0.235 45 S C 1.347 175.915 174.600 -0.053 0.000 0.997 45 S CA 0.794 59.006 58.200 0.019 0.000 0.949 45 S CB -0.298 62.909 63.200 0.012 0.000 0.766 45 S HN 0.343 nan 8.310 nan 0.000 0.517 46 N N 0.675 119.231 118.700 -0.239 0.000 2.512 46 N HA 0.081 4.820 4.740 -0.002 0.000 0.183 46 N C 0.197 175.396 175.510 -0.518 0.000 1.073 46 N CA 0.921 53.699 53.050 -0.454 0.000 0.911 46 N CB -0.196 37.780 38.487 -0.852 0.000 0.964 46 N HN 0.564 nan 8.380 nan 0.000 0.447 47 F N 0.119 120.182 119.950 0.188 0.000 2.746 47 F HA 0.269 4.795 4.527 -0.002 0.000 0.313 47 F C 1.807 177.760 175.800 0.254 0.000 1.095 47 F CA -0.254 57.926 58.000 0.301 0.000 1.224 47 F CB 0.091 39.189 39.000 0.164 0.000 1.060 47 F HN -0.146 nan 8.300 nan 0.000 0.584 48 Q N 0.408 120.359 119.800 0.252 0.000 2.444 48 Q HA 0.036 4.375 4.340 -0.002 0.000 0.206 48 Q C 0.133 176.186 176.000 0.087 0.000 0.948 48 Q CA 0.286 56.181 55.803 0.154 0.000 0.946 48 Q CB -0.048 28.755 28.738 0.109 0.000 1.027 48 Q HN 0.436 nan 8.270 nan 0.000 0.513 49 Q N 1.269 121.114 119.800 0.075 0.000 2.344 49 Q HA 0.056 4.395 4.340 -0.002 0.000 0.253 49 Q C -1.914 174.081 176.000 -0.009 0.000 1.050 49 Q CA -1.597 54.219 55.803 0.021 0.000 0.912 49 Q CB 0.715 29.445 28.738 -0.014 0.000 1.258 49 Q HN 0.036 nan 8.270 nan 0.000 0.443 50 P HA -0.268 nan 4.420 nan 0.000 0.215 50 P C 0.770 178.047 177.300 -0.037 0.000 1.163 50 P CA 1.281 64.361 63.100 -0.034 0.000 0.894 50 P CB 0.022 31.721 31.700 -0.002 0.000 0.791 51 Y N -0.055 120.193 120.300 -0.088 0.000 2.089 51 Y HA -0.191 4.358 4.550 -0.002 0.000 0.282 51 Y C 2.191 178.027 175.900 -0.106 0.000 1.139 51 Y CA 1.346 59.398 58.100 -0.080 0.000 1.123 51 Y CB -1.121 37.303 38.460 -0.059 0.000 0.980 51 Y HN -0.210 nan 8.280 nan 0.000 0.493 52 I N -0.225 120.178 120.570 -0.278 0.000 2.493 52 I HA -0.220 3.949 4.170 -0.002 0.000 0.254 52 I C 2.086 177.962 176.117 -0.401 0.000 1.160 52 I CA 1.811 62.839 61.300 -0.453 0.000 1.445 52 I CB -0.751 36.889 38.000 -0.601 0.000 1.086 52 I HN 0.298 nan 8.210 nan 0.000 0.433 53 T N 0.201 114.575 114.554 -0.301 0.000 2.732 53 T HA -0.099 4.249 4.350 -0.002 0.000 0.261 53 T C 1.731 176.258 174.700 -0.289 0.000 1.040 53 T CA 1.720 63.641 62.100 -0.298 0.000 1.145 53 T CB -0.420 68.258 68.868 -0.317 0.000 0.866 53 T HN 0.452 nan 8.240 nan 0.000 0.427 54 N N 0.632 119.148 118.700 -0.305 0.000 2.223 54 N HA -0.058 4.680 4.740 -0.002 0.000 0.185 54 N C 2.145 177.538 175.510 -0.195 0.000 1.016 54 N CA 0.428 53.329 53.050 -0.248 0.000 0.863 54 N CB 0.046 38.414 38.487 -0.199 0.000 0.983 54 N HN 0.084 nan 8.380 nan 0.000 0.429 55 R N 0.710 121.046 120.500 -0.273 0.000 2.075 55 R HA -0.029 4.310 4.340 -0.002 0.000 0.232 55 R C 2.036 178.252 176.300 -0.139 0.000 1.126 55 R CA 1.184 57.150 56.100 -0.223 0.000 0.963 55 R CB -0.923 29.177 30.300 -0.335 0.000 0.858 55 R HN 0.269 nan 8.270 nan 0.000 0.435 56 T N 0.872 115.389 114.554 -0.061 0.000 2.737 56 T HA -0.091 4.257 4.350 -0.002 0.000 0.265 56 T C 1.650 176.303 174.700 -0.079 0.000 1.038 56 T CA 1.229 63.337 62.100 0.012 0.000 1.144 56 T CB -0.298 68.650 68.868 0.132 0.000 0.866 56 T HN 0.065 nan 8.240 nan 0.000 0.434 57 F N 1.069 120.844 119.950 -0.292 0.000 2.171 57 F HA 0.026 4.552 4.527 -0.002 0.000 0.300 57 F C 2.352 177.966 175.800 -0.310 0.000 1.090 57 F CA 0.647 58.483 58.000 -0.274 0.000 1.293 57 F CB -0.584 38.257 39.000 -0.266 0.000 1.013 57 F HN 0.076 nan 8.300 nan 0.000 0.486 58 M N -0.954 118.506 119.600 -0.233 0.000 2.319 58 M HA -0.073 4.406 4.480 -0.002 0.000 0.265 58 M C 2.247 178.108 176.300 -0.733 0.000 1.068 58 M CA 0.978 55.978 55.300 -0.500 0.000 1.118 58 M CB -1.227 30.963 32.600 -0.683 0.000 1.395 58 M HN 0.232 nan 8.290 nan 0.000 0.435 59 L N 0.803 121.659 121.223 -0.613 0.000 2.072 59 L HA 0.040 4.379 4.340 -0.002 0.000 0.205 59 L C 2.397 179.024 176.870 -0.405 0.000 1.079 59 L CA 1.997 56.577 54.840 -0.433 0.000 0.752 59 L CB -1.075 40.900 42.059 -0.140 0.000 0.906 59 L HN 0.189 nan 8.230 nan 0.000 0.436 60 A N -0.394 122.222 122.820 -0.339 0.000 1.902 60 A HA -0.248 4.071 4.320 -0.002 0.000 0.217 60 A C 2.472 179.874 177.584 -0.304 0.000 1.181 60 A CA 1.934 53.778 52.037 -0.321 0.000 0.623 60 A CB -0.632 18.159 19.000 -0.348 0.000 0.818 60 A HN 0.512 nan 8.150 nan 0.000 0.443 61 K N -0.360 119.874 120.400 -0.277 0.000 2.057 61 K HA -0.207 4.111 4.320 -0.002 0.000 0.207 61 K C 2.044 178.517 176.600 -0.211 0.000 1.049 61 K CA 1.710 57.874 56.287 -0.206 0.000 0.931 61 K CB -0.136 32.268 32.500 -0.159 0.000 0.714 61 K HN 0.582 nan 8.250 nan 0.000 0.440 62 E N -0.126 119.906 120.200 -0.279 0.000 2.110 62 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 62 E C 1.617 178.017 176.600 -0.334 0.000 0.988 62 E CA 1.248 57.513 56.400 -0.224 0.000 0.804 62 E CB -0.076 29.538 29.700 -0.144 0.000 0.745 62 E HN 0.414 nan 8.360 nan 0.000 0.458 63 A N 0.383 122.823 122.820 -0.632 0.000 1.968 63 A HA -0.123 4.195 4.320 -0.002 0.000 0.217 63 A C 2.304 179.774 177.584 -0.191 0.000 1.169 63 A CA 1.513 53.207 52.037 -0.571 0.000 0.638 63 A CB -0.674 17.910 19.000 -0.692 0.000 0.812 63 A HN 0.420 nan 8.150 nan 0.000 0.446 64 S N 0.334 115.926 115.700 -0.180 0.000 2.382 64 S HA -0.100 4.369 4.470 -0.002 0.000 0.228 64 S C 1.826 176.394 174.600 -0.053 0.000 1.027 64 S CA 1.389 59.530 58.200 -0.099 0.000 0.991 64 S CB -0.769 62.369 63.200 -0.103 0.000 0.823 64 S HN 0.444 nan 8.310 nan 0.000 0.469 65 L N 1.013 122.205 121.223 -0.052 0.000 2.191 65 L HA 0.017 4.356 4.340 -0.002 0.000 0.212 65 L C 2.932 179.815 176.870 0.021 0.000 1.103 65 L CA 1.129 55.963 54.840 -0.011 0.000 0.769 65 L CB -0.604 41.454 42.059 -0.001 0.000 0.908 65 L HN 0.517 nan 8.230 nan 0.000 0.438 66 A N -1.664 121.180 122.820 0.040 0.000 2.178 66 A HA -0.050 4.269 4.320 -0.002 0.000 0.211 66 A C 0.694 178.315 177.584 0.061 0.000 1.157 66 A CA 0.049 52.137 52.037 0.084 0.000 0.780 66 A CB -0.180 18.932 19.000 0.186 0.000 0.828 66 A HN 0.232 nan 8.150 nan 0.000 0.476 67 D N -0.329 120.090 120.400 0.031 0.000 2.316 67 D HA 0.359 4.998 4.640 -0.002 0.000 0.245 67 D C 0.561 176.870 176.300 0.015 0.000 1.171 67 D CA -0.023 53.991 54.000 0.023 0.000 0.856 67 D CB 1.308 42.109 40.800 0.003 0.000 1.090 67 D HN 0.042 nan 8.370 nan 0.000 0.476 68 Q N 1.748 121.560 119.800 0.019 0.000 2.384 68 Q HA 0.116 4.455 4.340 -0.002 0.000 0.207 68 Q C -0.020 175.986 176.000 0.010 0.000 0.904 68 Q CA 0.077 55.888 55.803 0.014 0.000 0.933 68 Q CB 0.102 28.850 28.738 0.017 0.000 1.077 68 Q HN 0.349 nan 8.270 nan 0.000 0.522 69 N N 0.605 119.311 118.700 0.010 0.000 2.448 69 N HA -0.024 4.715 4.740 -0.002 0.000 0.250 69 N C 0.102 175.614 175.510 0.003 0.000 1.136 69 N CA 0.343 53.398 53.050 0.007 0.000 0.953 69 N CB 0.791 39.284 38.487 0.010 0.000 1.251 69 N HN 0.159 nan 8.380 nan 0.000 0.502 70 T N -0.951 113.604 114.554 0.002 0.000 3.107 70 T HA 0.124 4.473 4.350 -0.002 0.000 0.249 70 T C 0.456 175.155 174.700 -0.001 0.000 1.096 70 T CA 0.045 62.144 62.100 -0.001 0.000 1.012 70 T CB 0.208 69.075 68.868 -0.001 0.000 0.977 70 T HN 0.172 nan 8.240 nan 0.000 0.527 71 D N 1.103 121.504 120.400 0.000 0.000 2.333 71 D HA 0.163 4.802 4.640 -0.002 0.000 0.208 71 D C 0.205 176.504 176.300 -0.002 0.000 0.984 71 D CA 0.310 54.310 54.000 -0.001 0.000 0.873 71 D CB 0.533 41.333 40.800 -0.000 0.000 0.935 71 D HN 0.331 nan 8.370 nan 0.000 0.521 72 V N 0.994 120.907 119.914 -0.001 0.000 2.487 72 V HA 0.352 4.471 4.120 -0.002 0.000 0.298 72 V C -0.143 175.950 176.094 -0.001 0.000 1.028 72 V CA -1.000 61.299 62.300 -0.001 0.000 0.860 72 V CB 2.669 34.492 31.823 0.001 0.000 0.991 72 V HN -0.142 nan 8.190 nan 0.000 0.427 73 R N 3.963 124.462 120.500 -0.001 0.000 2.437 73 R HA 0.596 4.934 4.340 -0.002 0.000 0.310 73 R C 0.054 176.355 176.300 0.000 0.000 0.955 73 R CA -0.634 55.466 56.100 -0.000 0.000 0.851 73 R CB 1.397 31.698 30.300 0.002 0.000 1.161 73 R HN 0.734 nan 8.270 nan 0.000 0.446 74 L N 3.982 125.207 121.223 0.002 0.000 2.034 74 L HA 0.129 4.468 4.340 -0.002 0.000 0.203 74 L C 0.717 177.585 176.870 -0.002 0.000 1.074 74 L CA 0.894 55.735 54.840 0.002 0.000 0.748 74 L CB -0.014 42.056 42.059 0.018 0.000 0.905 74 L HN 0.593 nan 8.230 nan 0.000 0.439 75 I N 0.448 121.023 120.570 0.009 0.000 2.297 75 I HA 0.406 4.575 4.170 -0.002 0.000 0.291 75 I C 0.314 176.466 176.117 0.059 0.000 1.033 75 I CA -0.181 61.133 61.300 0.023 0.000 1.253 75 I CB 0.930 38.948 38.000 0.031 0.000 1.396 75 I HN 0.090 nan 8.210 nan 0.000 0.476 76 G N 4.314 113.168 108.800 0.090 0.000 2.682 76 G HA2 0.208 4.167 3.960 -0.002 0.000 0.303 76 G HA3 0.208 4.167 3.960 -0.002 0.000 0.303 76 G C 0.358 175.402 174.900 0.240 0.000 1.341 76 G CA -0.356 44.822 45.100 0.130 0.000 0.784 76 G HN 0.602 nan 8.290 nan 0.000 0.497 77 E N -0.199 120.124 120.200 0.205 0.000 2.153 77 E HA -0.222 4.127 4.350 -0.002 0.000 0.194 77 E C 1.781 178.551 176.600 0.283 0.000 0.988 77 E CA 1.687 58.246 56.400 0.265 0.000 0.811 77 E CB -0.280 29.495 29.700 0.126 0.000 0.746 77 E HN 0.366 nan 8.360 nan 0.000 0.466 78 K N 1.064 121.563 120.400 0.166 0.000 2.280 78 K HA -0.100 4.219 4.320 -0.002 0.000 0.202 78 K C 1.956 178.609 176.600 0.089 0.000 1.047 78 K CA 1.026 57.388 56.287 0.125 0.000 0.942 78 K CB -0.527 31.994 32.500 0.034 0.000 0.739 78 K HN 0.189 nan 8.250 nan 0.000 0.457 79 L N -0.101 121.128 121.223 0.009 0.000 2.275 79 L HA 0.141 4.480 4.340 -0.002 0.000 0.215 79 L C 0.977 177.611 176.870 -0.394 0.000 1.119 79 L CA 1.402 56.103 54.840 -0.232 0.000 0.790 79 L CB -0.245 41.579 42.059 -0.391 0.000 0.919 79 L HN 0.166 nan 8.230 nan 0.000 0.443 80 F N -2.157 117.809 119.950 0.026 0.000 2.695 80 F HA 0.182 4.707 4.527 -0.003 0.000 0.303 80 F C 1.057 176.857 175.800 0.000 0.000 1.091 80 F CA -0.473 57.525 58.000 -0.004 0.000 1.300 80 F CB -0.644 38.345 39.000 -0.018 0.000 1.071 80 F HN 0.003 nan 8.300 nan 0.000 0.578 81 H N 1.171 120.297 119.070 0.093 0.000 3.145 81 H HA 0.158 4.713 4.556 -0.002 0.000 0.288 81 H C 1.284 176.649 175.328 0.061 0.000 0.969 81 H CA 1.218 57.311 56.048 0.075 0.000 1.444 81 H CB 0.314 30.111 29.762 0.058 0.000 1.500 81 H HN 0.575 nan 8.280 nan 0.000 0.552 82 G N 4.087 112.680 108.800 -0.344 0.000 2.136 82 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.242 82 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.242 82 G C -0.168 174.603 174.900 -0.215 0.000 0.989 82 G CA 0.259 45.254 45.100 -0.176 0.000 0.682 82 G HN 0.593 nan 8.290 nan 0.000 0.522 83 V N 1.343 121.165 119.914 -0.153 0.000 2.384 83 V HA 0.575 4.694 4.120 -0.002 0.000 0.287 83 V C 0.921 176.985 176.094 -0.049 0.000 1.020 83 V CA -0.341 61.874 62.300 -0.141 0.000 0.850 83 V CB 1.626 33.418 31.823 -0.051 0.000 0.987 83 V HN 0.371 nan 8.190 nan 0.000 0.436 84 S N 4.249 119.912 115.700 -0.062 0.000 2.558 84 S HA 0.027 4.496 4.470 -0.002 0.000 0.288 84 S C 1.209 175.801 174.600 -0.013 0.000 1.318 84 S CA -0.298 57.880 58.200 -0.037 0.000 1.056 84 S CB 0.485 63.661 63.200 -0.040 0.000 0.853 84 S HN 0.768 nan 8.310 nan 0.000 0.505 85 M N 3.620 123.207 119.600 -0.023 0.000 2.144 85 M HA -0.143 4.336 4.480 -0.002 0.000 0.260 85 M C 2.021 178.311 176.300 -0.018 0.000 1.067 85 M CA 1.806 57.089 55.300 -0.029 0.000 1.095 85 M CB -0.841 31.734 32.600 -0.042 0.000 1.365 85 M HN 0.767 nan 8.290 nan 0.000 0.406 86 S N -1.634 114.055 115.700 -0.019 0.000 2.607 86 S HA 0.028 4.496 4.470 -0.002 0.000 0.224 86 S C 1.200 175.792 174.600 -0.013 0.000 0.969 86 S CA 0.638 58.826 58.200 -0.019 0.000 0.927 86 S CB -0.495 62.687 63.200 -0.030 0.000 0.772 86 S HN 0.682 nan 8.310 nan 0.000 0.533 87 E N 0.140 120.345 120.200 0.008 0.000 2.601 87 E HA 0.240 4.589 4.350 -0.002 0.000 0.219 87 E C 1.597 178.267 176.600 0.117 0.000 0.964 87 E CA -0.347 56.076 56.400 0.038 0.000 1.050 87 E CB 0.307 30.004 29.700 -0.006 0.000 1.068 87 E HN 0.410 nan 8.360 nan 0.000 0.496 88 R N 0.500 121.074 120.500 0.123 0.000 2.096 88 R HA -0.121 4.218 4.340 -0.002 0.000 0.235 88 R C 2.412 178.828 176.300 0.192 0.000 1.127 88 R CA 1.337 57.576 56.100 0.231 0.000 0.968 88 R CB -0.504 29.900 30.300 0.174 0.000 0.861 88 R HN 0.211 nan 8.270 nan 0.000 0.440 89 c N 0.256 118.925 118.600 0.115 0.000 2.432 89 c HA -0.169 4.400 4.570 -0.002 0.000 0.277 89 c C 2.533 176.669 174.090 0.076 0.000 1.249 89 c CA 0.644 57.023 56.329 0.083 0.000 1.725 89 c CB -1.069 41.480 42.510 0.064 0.000 2.028 89 c HN 0.547 nan 8.230 nan 0.000 0.477 90 Y N 1.122 121.413 120.300 -0.015 0.000 2.128 90 Y HA -0.166 4.384 4.550 0.000 0.000 0.284 90 Y C 2.239 178.117 175.900 -0.037 0.000 1.154 90 Y CA 2.195 60.271 58.100 -0.040 0.000 1.149 90 Y CB -0.637 37.789 38.460 -0.056 0.000 0.976 90 Y HN 0.408 nan 8.280 nan 0.000 0.505 91 L N -0.850 120.374 121.223 0.001 0.000 2.046 91 L HA -0.244 4.095 4.340 -0.002 0.000 0.208 91 L C 2.072 178.848 176.870 -0.156 0.000 1.077 91 L CA 1.437 56.210 54.840 -0.112 0.000 0.747 91 L CB -0.301 41.712 42.059 -0.076 0.000 0.896 91 L HN 0.252 nan 8.230 nan 0.000 0.432 92 M N -0.167 119.398 119.600 -0.057 0.000 2.296 92 M HA -0.198 4.281 4.480 -0.002 0.000 0.265 92 M C 2.128 178.374 176.300 -0.090 0.000 1.064 92 M CA 1.414 56.690 55.300 -0.039 0.000 1.109 92 M CB -1.038 31.593 32.600 0.053 0.000 1.396 92 M HN 0.321 nan 8.290 nan 0.000 0.430 93 K N 0.022 120.333 120.400 -0.149 0.000 2.057 93 K HA -0.179 4.139 4.320 -0.002 0.000 0.206 93 K C 1.814 178.297 176.600 -0.196 0.000 1.050 93 K CA 1.116 57.296 56.287 -0.178 0.000 0.935 93 K CB 0.155 32.506 32.500 -0.247 0.000 0.715 93 K HN 0.228 nan 8.250 nan 0.000 0.439 94 Q N 0.546 120.186 119.800 -0.265 0.000 2.079 94 Q HA -0.091 4.248 4.340 -0.002 0.000 0.200 94 Q C 2.317 178.268 176.000 -0.083 0.000 0.974 94 Q CA 1.177 56.859 55.803 -0.202 0.000 0.840 94 Q CB -0.391 28.196 28.738 -0.251 0.000 0.898 94 Q HN 0.207 nan 8.270 nan 0.000 0.430 95 V N 1.305 121.169 119.914 -0.083 0.000 2.358 95 V HA -0.217 3.902 4.120 -0.002 0.000 0.246 95 V C 2.315 178.430 176.094 0.034 0.000 1.047 95 V CA 1.364 63.666 62.300 0.003 0.000 1.035 95 V CB -0.654 31.142 31.823 -0.046 0.000 0.658 95 V HN 0.219 nan 8.190 nan 0.000 0.452 96 L N 0.059 121.259 121.223 -0.037 0.000 2.046 96 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 96 L C 2.448 179.260 176.870 -0.097 0.000 1.077 96 L CA 2.202 57.001 54.840 -0.068 0.000 0.747 96 L CB -0.870 41.139 42.059 -0.084 0.000 0.896 96 L HN 0.384 nan 8.230 nan 0.000 0.432 97 Q N -1.420 118.333 119.800 -0.079 0.000 2.020 97 Q HA -0.279 4.060 4.340 -0.002 0.000 0.202 97 Q C 2.295 178.246 176.000 -0.083 0.000 0.982 97 Q CA 2.289 58.040 55.803 -0.087 0.000 0.838 97 Q CB -0.438 28.265 28.738 -0.060 0.000 0.899 97 Q HN 0.552 nan 8.270 nan 0.000 0.423 98 F N 0.961 120.830 119.950 -0.135 0.000 2.126 98 F HA -0.199 4.327 4.527 -0.001 0.000 0.299 98 F C 2.030 177.746 175.800 -0.140 0.000 1.096 98 F CA 2.062 59.990 58.000 -0.119 0.000 1.255 98 F CB -0.727 38.214 39.000 -0.099 0.000 0.997 98 F HN 0.004 nan 8.300 nan 0.000 0.479 99 T N 1.698 116.013 114.554 -0.399 0.000 2.788 99 T HA -0.168 4.181 4.350 -0.002 0.000 0.268 99 T C 2.193 176.598 174.700 -0.490 0.000 1.044 99 T CA 1.712 63.519 62.100 -0.488 0.000 1.139 99 T CB -0.517 68.229 68.868 -0.202 0.000 0.867 99 T HN 0.278 nan 8.240 nan 0.000 0.454 100 L N 0.423 121.368 121.223 -0.463 0.000 2.027 100 L HA -0.095 4.244 4.340 -0.002 0.000 0.206 100 L C 2.723 178.936 176.870 -1.095 0.000 1.074 100 L CA 1.539 55.950 54.840 -0.715 0.000 0.745 100 L CB -0.378 41.328 42.059 -0.590 0.000 0.898 100 L HN 0.324 nan 8.230 nan 0.000 0.433 101 E N -0.566 119.227 120.200 -0.679 0.000 2.112 101 E HA -0.176 4.173 4.350 -0.002 0.000 0.190 101 E C 1.644 178.086 176.600 -0.263 0.000 0.979 101 E CA 0.829 56.987 56.400 -0.404 0.000 0.814 101 E CB 0.185 29.802 29.700 -0.137 0.000 0.762 101 E HN 0.321 nan 8.360 nan 0.000 0.460 102 E N -0.693 119.252 120.200 -0.426 0.000 2.476 102 E HA 0.044 4.393 4.350 -0.002 0.000 0.199 102 E C 1.051 177.432 176.600 -0.365 0.000 1.021 102 E CA 0.038 56.223 56.400 -0.358 0.000 0.907 102 E CB 1.105 30.582 29.700 -0.372 0.000 0.974 102 E HN -0.014 nan 8.360 nan 0.000 0.489 103 V N -0.605 119.054 119.914 -0.426 0.000 3.001 103 V HA 0.047 4.166 4.120 -0.002 0.000 0.228 103 V C 1.828 177.843 176.094 -0.132 0.000 1.204 103 V CA 0.210 62.353 62.300 -0.261 0.000 1.247 103 V CB -0.298 31.346 31.823 -0.298 0.000 1.093 103 V HN 0.115 nan 8.190 nan 0.000 0.504 104 L N -0.426 120.692 121.223 -0.176 0.000 1.976 104 L HA -0.120 4.219 4.340 -0.002 0.000 0.209 104 L C 2.532 179.477 176.870 0.125 0.000 1.071 104 L CA 2.112 56.928 54.840 -0.040 0.000 0.746 104 L CB -0.740 41.262 42.059 -0.095 0.000 0.890 104 L HN 0.261 nan 8.230 nan 0.000 0.432 105 F N 0.258 120.185 119.950 -0.038 0.000 2.063 105 F HA -0.216 4.310 4.527 -0.002 0.000 0.298 105 F C 0.063 175.848 175.800 -0.025 0.000 1.109 105 F CA 0.875 58.859 58.000 -0.026 0.000 1.212 105 F CB -1.779 37.201 39.000 -0.033 0.000 0.973 105 F HN 0.172 nan 8.300 nan 0.000 0.480 106 P HA -0.143 nan 4.420 nan 0.000 0.222 106 P C 0.703 178.032 177.300 0.049 0.000 1.147 106 P CA 1.269 64.414 63.100 0.075 0.000 0.790 106 P CB 0.005 31.726 31.700 0.034 0.000 0.780 107 Q N -1.906 117.931 119.800 0.061 0.000 2.155 107 Q HA 0.244 4.583 4.340 -0.002 0.000 0.220 107 Q C 1.277 177.309 176.000 0.055 0.000 0.819 107 Q CA 0.106 55.932 55.803 0.039 0.000 1.032 107 Q CB -0.077 28.697 28.738 0.061 0.000 1.151 107 Q HN 0.132 nan 8.270 nan 0.000 0.487 108 S N 2.108 117.859 115.700 0.086 0.000 2.493 108 S HA -0.106 4.363 4.470 -0.002 0.000 0.243 108 S C 1.104 175.727 174.600 0.038 0.000 0.991 108 S CA 1.229 59.484 58.200 0.092 0.000 0.957 108 S CB -0.029 63.231 63.200 0.099 0.000 0.756 108 S HN 0.510 nan 8.310 nan 0.000 0.521 109 D N 0.256 120.654 120.400 -0.004 0.000 2.358 109 D HA 0.079 4.718 4.640 -0.002 0.000 0.224 109 D C 0.510 176.751 176.300 -0.098 0.000 1.123 109 D CA -0.081 53.896 54.000 -0.038 0.000 0.833 109 D CB 0.335 41.110 40.800 -0.040 0.000 0.946 109 D HN 0.236 nan 8.370 nan 0.000 0.505 110 R N -0.621 119.793 120.500 -0.143 0.000 2.919 110 R HA 0.413 4.752 4.340 -0.002 0.000 0.260 110 R C -0.109 176.047 176.300 -0.241 0.000 1.067 110 R CA -0.965 54.905 56.100 -0.383 0.000 1.003 110 R CB 1.145 30.982 30.300 -0.772 0.000 1.192 110 R HN -0.072 nan 8.270 nan 0.000 0.488 111 F N 0.586 120.571 119.950 0.059 0.000 3.097 111 F HA -0.333 4.193 4.527 -0.002 0.000 0.278 111 F C 1.330 177.167 175.800 0.063 0.000 0.917 111 F CA -0.041 58.020 58.000 0.102 0.000 0.962 111 F CB -1.535 37.554 39.000 0.148 0.000 0.964 111 F HN 0.613 nan 8.300 nan 0.000 0.668 112 Q N -0.417 119.430 119.800 0.078 0.000 2.191 112 Q HA -0.276 4.062 4.340 -0.002 0.000 0.220 112 Q C -0.115 175.873 176.000 -0.019 0.000 1.076 112 Q CA 2.927 58.740 55.803 0.017 0.000 0.945 112 Q CB -2.078 26.646 28.738 -0.024 0.000 1.081 112 Q HN 0.368 nan 8.270 nan 0.000 0.460 113 P HA -0.193 nan 4.420 nan 0.000 0.213 113 P C 1.067 178.234 177.300 -0.221 0.000 1.176 113 P CA 1.737 64.657 63.100 -0.300 0.000 0.919 113 P CB -0.256 31.048 31.700 -0.660 0.000 0.791 114 Y N -1.876 118.474 120.300 0.082 0.000 2.184 114 Y HA -0.086 4.462 4.550 -0.002 0.000 0.290 114 Y C 2.605 178.558 175.900 0.088 0.000 1.129 114 Y CA 0.824 58.961 58.100 0.061 0.000 1.144 114 Y CB -1.582 36.901 38.460 0.039 0.000 0.995 114 Y HN -0.153 nan 8.280 nan 0.000 0.513 115 M N 0.812 120.580 119.600 0.279 0.000 2.089 115 M HA -0.327 4.152 4.480 -0.002 0.000 0.257 115 M C 2.292 178.693 176.300 0.168 0.000 1.071 115 M CA 1.894 57.329 55.300 0.225 0.000 1.096 115 M CB -0.682 32.050 32.600 0.221 0.000 1.330 115 M HN 0.402 nan 8.290 nan 0.000 0.403 116 Q N -0.500 119.376 119.800 0.126 0.000 2.197 116 Q HA -0.238 4.100 4.340 -0.002 0.000 0.207 116 Q C 1.468 177.538 176.000 0.117 0.000 0.984 116 Q CA 2.128 57.991 55.803 0.099 0.000 0.869 116 Q CB -0.061 28.713 28.738 0.061 0.000 0.906 116 Q HN 0.751 nan 8.270 nan 0.000 0.426 117 E N -1.118 119.162 120.200 0.133 0.000 2.251 117 E HA -0.029 4.320 4.350 -0.002 0.000 0.194 117 E C 2.021 178.727 176.600 0.178 0.000 0.964 117 E CA 0.608 57.094 56.400 0.143 0.000 0.868 117 E CB 0.413 30.191 29.700 0.129 0.000 0.828 117 E HN 0.131 nan 8.360 nan 0.000 0.481 118 V N 1.379 121.410 119.914 0.194 0.000 2.323 118 V HA -0.195 3.924 4.120 -0.002 0.000 0.244 118 V C 2.377 178.638 176.094 0.279 0.000 1.041 118 V CA 1.130 63.587 62.300 0.262 0.000 1.025 118 V CB -0.303 31.651 31.823 0.219 0.000 0.656 118 V HN 0.091 nan 8.190 nan 0.000 0.451 119 V N 0.452 120.491 119.914 0.209 0.000 2.252 119 V HA -0.199 3.920 4.120 -0.002 0.000 0.249 119 V C 0.137 176.345 176.094 0.191 0.000 1.056 119 V CA 2.692 65.105 62.300 0.188 0.000 1.022 119 V CB -1.935 30.021 31.823 0.223 0.000 0.641 119 V HN 0.502 nan 8.190 nan 0.000 0.445 120 P HA -0.159 nan 4.420 nan 0.000 0.220 120 P C 1.602 179.025 177.300 0.205 0.000 1.148 120 P CA 1.274 64.480 63.100 0.177 0.000 0.803 120 P CB -0.088 31.705 31.700 0.156 0.000 0.782 121 F N 0.556 120.559 119.950 0.088 0.000 2.039 121 F HA -0.119 4.407 4.527 -0.001 0.000 0.294 121 F C 1.881 177.724 175.800 0.071 0.000 1.130 121 F CA 1.427 59.475 58.000 0.080 0.000 1.189 121 F CB -1.229 37.832 39.000 0.101 0.000 0.983 121 F HN -0.282 nan 8.300 nan 0.000 0.471 122 L N 0.409 121.503 121.223 -0.214 0.000 2.081 122 L HA -0.232 4.107 4.340 -0.002 0.000 0.212 122 L C 2.801 179.556 176.870 -0.193 0.000 1.080 122 L CA 1.221 55.861 54.840 -0.333 0.000 0.754 122 L CB -1.451 40.534 42.059 -0.122 0.000 0.893 122 L HN 0.325 nan 8.230 nan 0.000 0.433 123 A N -0.030 122.758 122.820 -0.052 0.000 1.883 123 A HA -0.210 4.108 4.320 -0.002 0.000 0.217 123 A C 2.421 179.989 177.584 -0.025 0.000 1.186 123 A CA 1.460 53.499 52.037 0.003 0.000 0.624 123 A CB -0.425 18.637 19.000 0.103 0.000 0.822 123 A HN 0.252 nan 8.150 nan 0.000 0.444 124 R N -0.324 120.160 120.500 -0.025 0.000 2.083 124 R HA -0.078 4.261 4.340 -0.002 0.000 0.237 124 R C 2.142 178.392 176.300 -0.084 0.000 1.137 124 R CA 1.389 57.475 56.100 -0.024 0.000 0.951 124 R CB -1.158 29.157 30.300 0.025 0.000 0.851 124 R HN 0.627 nan 8.270 nan 0.000 0.434 125 L N 0.172 121.282 121.223 -0.189 0.000 2.042 125 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 125 L C 2.661 179.458 176.870 -0.123 0.000 1.076 125 L CA 1.464 56.183 54.840 -0.202 0.000 0.749 125 L CB -0.612 41.244 42.059 -0.338 0.000 0.893 125 L HN 0.205 nan 8.230 nan 0.000 0.432 126 S N 0.215 115.845 115.700 -0.116 0.000 2.353 126 S HA -0.235 4.233 4.470 -0.002 0.000 0.222 126 S C 1.694 176.263 174.600 -0.051 0.000 1.035 126 S CA 2.066 60.216 58.200 -0.082 0.000 1.025 126 S CB -0.385 62.769 63.200 -0.077 0.000 0.902 126 S HN 0.488 nan 8.310 nan 0.000 0.440 127 N N 0.277 118.958 118.700 -0.032 0.000 2.061 127 N HA -0.145 4.593 4.740 -0.002 0.000 0.193 127 N C 2.071 177.574 175.510 -0.012 0.000 1.030 127 N CA 1.365 54.409 53.050 -0.010 0.000 0.856 127 N CB -0.176 38.313 38.487 0.003 0.000 1.023 127 N HN 0.370 nan 8.380 nan 0.000 0.424 128 R N 0.782 121.268 120.500 -0.022 0.000 2.103 128 R HA -0.092 4.247 4.340 -0.002 0.000 0.242 128 R C 1.899 178.196 176.300 -0.006 0.000 1.142 128 R CA 1.038 57.130 56.100 -0.014 0.000 0.960 128 R CB -0.336 29.947 30.300 -0.028 0.000 0.858 128 R HN 0.286 nan 8.270 nan 0.000 0.439 129 L N 1.068 122.279 121.223 -0.020 0.000 2.599 129 L HA -0.025 4.314 4.340 -0.002 0.000 0.230 129 L C 2.265 179.114 176.870 -0.035 0.000 1.141 129 L CA 0.332 55.161 54.840 -0.018 0.000 0.877 129 L CB -0.264 41.771 42.059 -0.039 0.000 1.009 129 L HN 0.286 nan 8.230 nan 0.000 0.447 130 S N -0.864 114.820 115.700 -0.026 0.000 2.440 130 S HA -0.188 4.281 4.470 -0.002 0.000 0.240 130 S C 1.617 176.207 174.600 -0.016 0.000 1.014 130 S CA 1.613 59.799 58.200 -0.024 0.000 0.980 130 S CB -0.796 62.407 63.200 0.006 0.000 0.775 130 S HN 0.547 nan 8.310 nan 0.000 0.499 131 T N -1.298 113.269 114.554 0.021 0.000 3.251 131 T HA 0.397 4.746 4.350 -0.002 0.000 0.259 131 T C 0.251 175.026 174.700 0.125 0.000 0.998 131 T CA -0.257 61.911 62.100 0.113 0.000 0.905 131 T CB -0.979 67.951 68.868 0.104 0.000 1.067 131 T HN 0.523 nan 8.240 nan 0.000 0.569 132 c N 2.616 121.190 118.600 -0.044 0.000 2.295 132 c HA 0.809 5.378 4.570 -0.002 0.000 0.331 132 c C -0.743 173.291 174.090 -0.093 0.000 1.280 132 c CA -0.487 55.928 56.329 0.143 0.000 1.746 132 c CB -0.894 41.685 42.510 0.114 0.000 2.328 132 c HN 0.722 nan 8.230 nan 0.000 0.521 133 H N 3.879 123.147 119.070 0.329 0.000 2.928 133 H HA 0.715 5.270 4.556 -0.002 0.000 0.371 133 H C -0.371 174.742 175.328 -0.358 0.000 1.186 133 H CA -0.588 55.517 56.048 0.096 0.000 1.134 133 H CB 1.135 31.006 29.762 0.182 0.000 1.824 133 H HN 0.733 nan 8.280 nan 0.000 0.554 134 I N -1.668 118.607 120.570 -0.491 0.000 2.498 134 I HA 0.344 4.513 4.170 -0.002 0.000 0.301 134 I C 0.050 176.015 176.117 -0.254 0.000 0.984 134 I CA -0.743 60.263 61.300 -0.490 0.000 1.204 134 I CB 1.104 38.673 38.000 -0.718 0.000 1.362 134 I HN 0.447 nan 8.210 nan 0.000 0.471 135 E N 4.071 124.162 120.200 -0.183 0.000 2.104 135 E HA 0.453 4.802 4.350 -0.002 0.000 0.278 135 E C 0.514 177.061 176.600 -0.087 0.000 1.127 135 E CA 0.507 56.849 56.400 -0.097 0.000 0.897 135 E CB 0.068 29.729 29.700 -0.065 0.000 1.043 135 E HN 1.003 nan 8.360 nan 0.000 0.410 136 G N 4.244 113.002 108.800 -0.069 0.000 2.460 136 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.207 136 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.207 136 G C -0.834 174.037 174.900 -0.048 0.000 1.170 136 G CA -0.534 44.536 45.100 -0.050 0.000 1.151 136 G HN 0.566 nan 8.290 nan 0.000 0.575 137 D N 1.324 121.704 120.400 -0.033 0.000 2.302 137 D HA 0.499 5.138 4.640 -0.002 0.000 0.248 137 D C 0.682 176.973 176.300 -0.015 0.000 1.094 137 D CA 0.457 54.451 54.000 -0.011 0.000 0.897 137 D CB 0.885 41.690 40.800 0.008 0.000 1.200 137 D HN 0.531 nan 8.370 nan 0.000 0.429 138 D N 3.619 124.031 120.400 0.020 0.000 2.571 138 D HA -0.003 4.636 4.640 -0.002 0.000 0.239 138 D C 1.251 177.615 176.300 0.107 0.000 1.267 138 D CA -0.087 53.952 54.000 0.064 0.000 0.823 138 D CB -0.264 40.616 40.800 0.134 0.000 1.056 138 D HN 0.372 nan 8.370 nan 0.000 0.494 139 L N -0.088 121.186 121.223 0.085 0.000 2.056 139 L HA -0.083 4.256 4.340 -0.002 0.000 0.207 139 L C 2.620 179.563 176.870 0.120 0.000 1.078 139 L CA 1.125 56.013 54.840 0.079 0.000 0.749 139 L CB -0.689 41.399 42.059 0.048 0.000 0.901 139 L HN 0.238 nan 8.230 nan 0.000 0.433 140 H N 0.388 119.466 119.070 0.013 0.000 2.319 140 H HA -0.186 4.368 4.556 -0.003 0.000 0.299 140 H C 2.444 177.779 175.328 0.011 0.000 1.092 140 H CA 1.716 57.770 56.048 0.009 0.000 1.302 140 H CB 0.180 29.945 29.762 0.006 0.000 1.373 140 H HN 0.200 nan 8.280 nan 0.000 0.497 141 I N 0.718 121.362 120.570 0.124 0.000 2.226 141 I HA -0.275 3.894 4.170 -0.002 0.000 0.245 141 I C 2.381 178.521 176.117 0.038 0.000 1.100 141 I CA 0.916 62.239 61.300 0.039 0.000 1.374 141 I CB -0.230 37.843 38.000 0.122 0.000 1.057 141 I HN 0.428 nan 8.210 nan 0.000 0.413 142 Q N 0.491 120.330 119.800 0.065 0.000 2.170 142 Q HA -0.147 4.192 4.340 -0.002 0.000 0.203 142 Q C 2.257 178.253 176.000 -0.008 0.000 0.976 142 Q CA 1.332 57.144 55.803 0.016 0.000 0.858 142 Q CB -0.311 28.446 28.738 0.031 0.000 0.907 142 Q HN 0.505 nan 8.270 nan 0.000 0.433 143 R N 0.253 120.773 120.500 0.033 0.000 2.075 143 R HA -0.071 4.268 4.340 -0.002 0.000 0.232 143 R C 1.861 178.160 176.300 -0.003 0.000 1.126 143 R CA 1.140 57.251 56.100 0.017 0.000 0.963 143 R CB -0.116 30.209 30.300 0.042 0.000 0.858 143 R HN 0.255 nan 8.270 nan 0.000 0.435 144 N N 0.129 118.840 118.700 0.019 0.000 2.120 144 N HA -0.124 4.615 4.740 -0.002 0.000 0.188 144 N C 1.737 177.182 175.510 -0.108 0.000 1.024 144 N CA 0.987 54.017 53.050 -0.033 0.000 0.852 144 N CB -0.214 38.240 38.487 -0.055 0.000 1.003 144 N HN -0.042 nan 8.380 nan 0.000 0.424 145 V N 0.482 120.320 119.914 -0.127 0.000 2.427 145 V HA -0.187 3.932 4.120 -0.002 0.000 0.248 145 V C 2.298 178.253 176.094 -0.232 0.000 1.051 145 V CA 1.385 63.571 62.300 -0.190 0.000 1.048 145 V CB -0.546 31.171 31.823 -0.177 0.000 0.666 145 V HN 0.284 nan 8.190 nan 0.000 0.456 146 Q N 1.360 121.059 119.800 -0.169 0.000 2.167 146 Q HA -0.207 4.132 4.340 -0.002 0.000 0.202 146 Q C 2.172 178.074 176.000 -0.163 0.000 0.970 146 Q CA 1.932 57.632 55.803 -0.172 0.000 0.855 146 Q CB -0.376 28.300 28.738 -0.102 0.000 0.911 146 Q HN 0.796 nan 8.270 nan 0.000 0.438 147 K N -0.645 119.679 120.400 -0.126 0.000 2.148 147 K HA -0.142 4.177 4.320 -0.002 0.000 0.204 147 K C 1.870 178.395 176.600 -0.124 0.000 1.050 147 K CA 1.319 57.545 56.287 -0.102 0.000 0.942 147 K CB -0.401 32.055 32.500 -0.072 0.000 0.724 147 K HN 0.258 nan 8.250 nan 0.000 0.446 148 L N 1.738 122.858 121.223 -0.173 0.000 2.044 148 L HA -0.031 4.308 4.340 -0.002 0.000 0.205 148 L C 2.049 178.770 176.870 -0.247 0.000 1.075 148 L CA 1.639 56.373 54.840 -0.178 0.000 0.747 148 L CB -0.293 41.649 42.059 -0.195 0.000 0.903 148 L HN 0.048 nan 8.230 nan 0.000 0.435 149 K N -0.294 119.825 120.400 -0.468 0.000 2.063 149 K HA -0.188 4.130 4.320 -0.002 0.000 0.208 149 K C 1.744 178.226 176.600 -0.197 0.000 1.048 149 K CA 1.695 57.623 56.287 -0.598 0.000 0.928 149 K CB -0.306 31.792 32.500 -0.669 0.000 0.713 149 K HN 0.395 nan 8.250 nan 0.000 0.442 150 D N -0.101 120.210 120.400 -0.148 0.000 2.117 150 D HA -0.101 4.538 4.640 -0.002 0.000 0.198 150 D C 1.859 178.137 176.300 -0.036 0.000 0.982 150 D CA 1.276 55.233 54.000 -0.071 0.000 0.828 150 D CB -0.403 40.358 40.800 -0.066 0.000 0.967 150 D HN 0.134 nan 8.370 nan 0.000 0.464 151 T N 0.382 114.911 114.554 -0.041 0.000 2.746 151 T HA -0.086 4.263 4.350 -0.002 0.000 0.267 151 T C 2.235 176.945 174.700 0.017 0.000 1.039 151 T CA 0.677 62.768 62.100 -0.014 0.000 1.142 151 T CB -0.360 68.497 68.868 -0.019 0.000 0.866 151 T HN -0.029 nan 8.240 nan 0.000 0.444 152 V N 1.349 121.289 119.914 0.043 0.000 2.407 152 V HA -0.172 3.947 4.120 -0.002 0.000 0.248 152 V C 2.484 178.629 176.094 0.085 0.000 1.055 152 V CA 1.562 63.923 62.300 0.100 0.000 1.049 152 V CB -0.456 31.511 31.823 0.239 0.000 0.662 152 V HN 0.458 nan 8.190 nan 0.000 0.455 153 K N 0.033 120.475 120.400 0.069 0.000 2.025 153 K HA -0.218 4.101 4.320 -0.002 0.000 0.207 153 K C 2.285 178.905 176.600 0.033 0.000 1.049 153 K CA 1.640 57.960 56.287 0.054 0.000 0.933 153 K CB -0.231 32.291 32.500 0.036 0.000 0.714 153 K HN 0.319 nan 8.250 nan 0.000 0.438 154 K N 1.190 121.601 120.400 0.020 0.000 2.152 154 K HA -0.118 4.201 4.320 -0.002 0.000 0.206 154 K C 1.701 178.311 176.600 0.017 0.000 1.048 154 K CA 1.087 57.382 56.287 0.013 0.000 0.933 154 K CB 0.033 32.535 32.500 0.004 0.000 0.721 154 K HN 0.084 nan 8.250 nan 0.000 0.447 155 L N 0.191 121.428 121.223 0.024 0.000 2.558 155 L HA 0.121 4.460 4.340 -0.002 0.000 0.225 155 L C 1.270 178.157 176.870 0.029 0.000 1.128 155 L CA 0.154 55.010 54.840 0.025 0.000 0.868 155 L CB -0.509 41.567 42.059 0.028 0.000 1.006 155 L HN 0.522 nan 8.230 nan 0.000 0.454 156 G N 1.045 109.865 108.800 0.033 0.000 2.574 156 G HA2 -0.445 3.514 3.960 -0.002 0.000 0.282 156 G HA3 -0.445 3.514 3.960 -0.002 0.000 0.282 156 G C 0.636 175.557 174.900 0.035 0.000 1.257 156 G CA 0.678 45.798 45.100 0.033 0.000 0.956 156 G HN 0.351 nan 8.290 nan 0.000 0.560 157 E N 0.114 120.332 120.200 0.029 0.000 2.130 157 E HA -0.140 4.209 4.350 -0.002 0.000 0.196 157 E C 2.831 179.454 176.600 0.038 0.000 0.998 157 E CA 2.526 58.943 56.400 0.029 0.000 0.806 157 E CB -0.267 29.445 29.700 0.020 0.000 0.738 157 E HN 0.792 nan 8.360 nan 0.000 0.459 158 S N -1.091 114.631 115.700 0.037 0.000 2.453 158 S HA -0.028 4.441 4.470 -0.002 0.000 0.231 158 S C 2.107 176.734 174.600 0.044 0.000 1.005 158 S CA 0.707 58.933 58.200 0.043 0.000 0.949 158 S CB -0.266 62.954 63.200 0.034 0.000 0.774 158 S HN 0.347 nan 8.310 nan 0.000 0.510 159 G N 1.281 110.106 108.800 0.043 0.000 2.422 159 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.218 159 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.218 159 G C 1.358 176.289 174.900 0.051 0.000 1.140 159 G CA 0.602 45.730 45.100 0.048 0.000 0.775 159 G HN 0.621 nan 8.290 nan 0.000 0.545 160 E N -0.149 120.079 120.200 0.047 0.000 2.152 160 E HA -0.025 4.324 4.350 -0.002 0.000 0.192 160 E C 2.448 179.084 176.600 0.060 0.000 0.983 160 E CA 0.315 56.736 56.400 0.034 0.000 0.818 160 E CB 0.019 29.733 29.700 0.024 0.000 0.758 160 E HN 0.301 nan 8.360 nan 0.000 0.467 161 I N 1.379 122.000 120.570 0.086 0.000 2.252 161 I HA -0.229 3.939 4.170 -0.002 0.000 0.245 161 I C 2.371 178.525 176.117 0.060 0.000 1.102 161 I CA 1.310 62.689 61.300 0.132 0.000 1.385 161 I CB -0.934 37.154 38.000 0.148 0.000 1.064 161 I HN 0.081 nan 8.210 nan 0.000 0.414 162 K N 1.504 121.927 120.400 0.038 0.000 2.063 162 K HA -0.171 4.148 4.320 -0.002 0.000 0.208 162 K C 2.204 178.801 176.600 -0.005 0.000 1.048 162 K CA 1.679 57.972 56.287 0.011 0.000 0.928 162 K CB -0.008 32.502 32.500 0.017 0.000 0.713 162 K HN 0.225 nan 8.250 nan 0.000 0.442 163 A N 1.399 124.224 122.820 0.009 0.000 1.902 163 A HA -0.124 4.195 4.320 -0.002 0.000 0.217 163 A C 2.082 179.645 177.584 -0.034 0.000 1.181 163 A CA 1.548 53.584 52.037 -0.002 0.000 0.623 163 A CB -0.558 18.443 19.000 0.003 0.000 0.818 163 A HN 0.374 nan 8.150 nan 0.000 0.443 164 I N -0.270 120.282 120.570 -0.029 0.000 2.315 164 I HA -0.170 3.999 4.170 -0.002 0.000 0.248 164 I C 2.480 178.508 176.117 -0.148 0.000 1.117 164 I CA 1.058 62.318 61.300 -0.067 0.000 1.404 164 I CB -0.550 37.439 38.000 -0.018 0.000 1.071 164 I HN 0.395 nan 8.210 nan 0.000 0.419 165 G N 0.035 108.753 108.800 -0.137 0.000 2.776 165 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.209 165 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.209 165 G C 1.183 175.998 174.900 -0.142 0.000 1.145 165 G CA 0.224 45.226 45.100 -0.164 0.000 0.791 165 G HN 0.435 nan 8.290 nan 0.000 0.530 166 E N -0.501 119.631 120.200 -0.113 0.000 2.624 166 E HA 0.256 4.605 4.350 -0.002 0.000 0.210 166 E C 1.680 178.213 176.600 -0.111 0.000 0.997 166 E CA -0.321 56.017 56.400 -0.102 0.000 0.999 166 E CB 0.367 30.036 29.700 -0.052 0.000 1.040 166 E HN 0.306 nan 8.360 nan 0.000 0.469 167 L N 1.630 122.770 121.223 -0.138 0.000 2.265 167 L HA -0.186 4.153 4.340 -0.002 0.000 0.215 167 L C 2.135 178.897 176.870 -0.180 0.000 1.117 167 L CA 1.037 55.812 54.840 -0.109 0.000 0.782 167 L CB -0.335 41.668 42.059 -0.092 0.000 0.914 167 L HN 0.262 nan 8.230 nan 0.000 0.441 168 D N 0.282 120.448 120.400 -0.389 0.000 2.149 168 D HA -0.186 4.453 4.640 -0.002 0.000 0.201 168 D C 2.129 178.251 176.300 -0.296 0.000 0.972 168 D CA 1.068 54.614 54.000 -0.755 0.000 0.835 168 D CB -0.440 39.757 40.800 -1.006 0.000 0.966 168 D HN 0.331 nan 8.370 nan 0.000 0.476 169 L N -0.340 120.793 121.223 -0.151 0.000 2.109 169 L HA -0.066 4.273 4.340 -0.002 0.000 0.207 169 L C 2.650 179.540 176.870 0.033 0.000 1.086 169 L CA 0.425 55.247 54.840 -0.029 0.000 0.760 169 L CB -0.460 41.588 42.059 -0.019 0.000 0.910 169 L HN 0.053 nan 8.230 nan 0.000 0.437 170 L N -0.223 121.016 121.223 0.026 0.000 2.017 170 L HA -0.220 4.118 4.340 -0.002 0.000 0.208 170 L C 2.419 179.346 176.870 0.095 0.000 1.073 170 L CA 1.675 56.548 54.840 0.055 0.000 0.745 170 L CB -0.721 41.357 42.059 0.032 0.000 0.894 170 L HN 0.098 nan 8.230 nan 0.000 0.432 171 F N -0.497 119.443 119.950 -0.017 0.000 2.091 171 F HA -0.297 4.229 4.527 -0.001 0.000 0.299 171 F C 2.225 178.034 175.800 0.016 0.000 1.103 171 F CA 2.007 60.050 58.000 0.071 0.000 1.228 171 F CB -0.208 38.881 39.000 0.149 0.000 0.984 171 F HN 0.095 nan 8.300 nan 0.000 0.477 172 M N -0.425 119.347 119.600 0.287 0.000 2.156 172 M HA -0.127 4.352 4.480 -0.002 0.000 0.264 172 M C 2.410 178.674 176.300 -0.060 0.000 1.067 172 M CA 1.341 56.711 55.300 0.115 0.000 1.131 172 M CB -1.533 31.169 32.600 0.171 0.000 1.368 172 M HN 0.086 nan 8.290 nan 0.000 0.416 173 S N 1.187 116.886 115.700 -0.002 0.000 2.368 173 S HA -0.125 4.344 4.470 -0.002 0.000 0.225 173 S C 1.866 176.441 174.600 -0.041 0.000 1.030 173 S CA 1.045 59.250 58.200 0.007 0.000 0.999 173 S CB -0.439 62.875 63.200 0.189 0.000 0.844 173 S HN 0.356 nan 8.310 nan 0.000 0.459 174 L N 2.189 123.369 121.223 -0.071 0.000 2.083 174 L HA -0.010 4.329 4.340 -0.002 0.000 0.209 174 L C 2.353 179.051 176.870 -0.286 0.000 1.083 174 L CA 1.702 56.474 54.840 -0.113 0.000 0.752 174 L CB -0.559 41.441 42.059 -0.098 0.000 0.899 174 L HN 0.121 nan 8.230 nan 0.000 0.433 175 R N -0.327 119.813 120.500 -0.600 0.000 2.075 175 R HA -0.121 4.217 4.340 -0.002 0.000 0.232 175 R C 1.848 177.859 176.300 -0.482 0.000 1.126 175 R CA 1.584 57.060 56.100 -1.040 0.000 0.963 175 R CB -0.454 29.069 30.300 -1.296 0.000 0.858 175 R HN 0.499 nan 8.270 nan 0.000 0.435 176 N N 0.627 119.146 118.700 -0.301 0.000 2.270 176 N HA -0.076 4.662 4.740 -0.002 0.000 0.181 176 N C 1.527 176.942 175.510 -0.160 0.000 1.016 176 N CA 1.245 54.175 53.050 -0.200 0.000 0.870 176 N CB -0.134 38.244 38.487 -0.181 0.000 0.979 176 N HN 0.275 nan 8.380 nan 0.000 0.431 177 A N -0.112 122.622 122.820 -0.143 0.000 2.016 177 A HA -0.007 4.312 4.320 -0.002 0.000 0.217 177 A C 1.805 179.368 177.584 -0.034 0.000 1.162 177 A CA 0.625 52.615 52.037 -0.079 0.000 0.662 177 A CB -0.169 18.831 19.000 -0.001 0.000 0.812 177 A HN 0.396 nan 8.150 nan 0.000 0.450 178 c N 0.051 118.629 118.600 -0.036 0.000 2.778 178 c HA 0.542 5.111 4.570 -0.002 0.000 0.294 178 c C 0.644 174.754 174.090 0.033 0.000 1.331 178 c CA -0.521 55.819 56.329 0.019 0.000 1.741 178 c CB -2.489 40.057 42.510 0.059 0.000 2.106 178 c HN 0.813 nan 8.230 nan 0.000 0.603 179 I N 0.000 120.561 120.570 -0.016 0.000 2.984 179 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 179 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 179 I CB 0.000 38.018 38.000 0.030 0.000 1.214 179 I HN 0.000 nan 8.210 nan 0.000 0.494