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_L 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 0.000 175.369 175.328 0.068 0.000 0.993 39 H CA 0.000 56.096 56.048 0.079 0.000 1.023 39 H CB 0.000 29.797 29.762 0.058 0.000 1.292 40 c N 3.358 121.624 118.600 -0.556 0.000 2.125 40 c HA 0.762 5.332 4.570 -0.001 0.000 0.355 40 c C 0.147 174.023 174.090 -0.357 0.000 1.047 40 c CA -0.266 55.861 56.329 -0.336 0.000 1.501 40 c CB -2.123 40.268 42.510 -0.198 0.000 1.783 40 c HN 0.604 nan 8.230 nan 0.000 0.455 41 R N 2.291 122.702 120.500 -0.147 0.000 2.687 41 R HA 0.682 5.022 4.340 -0.001 0.000 0.265 41 R C -2.312 174.007 176.300 0.031 0.000 1.048 41 R CA -0.596 55.486 56.100 -0.032 0.000 0.884 41 R CB 0.912 31.236 30.300 0.040 0.000 1.258 41 R HN 0.576 nan 8.270 nan 0.000 0.469 42 L N 2.544 123.813 121.223 0.076 0.000 2.436 42 L HA 0.417 4.756 4.340 -0.001 0.000 0.268 42 L C -0.776 176.160 176.870 0.111 0.000 0.974 42 L CA -1.210 53.677 54.840 0.078 0.000 0.826 42 L CB 2.299 44.424 42.059 0.111 0.000 1.291 42 L HN 0.680 nan 8.230 nan 0.000 0.406 43 D N 2.117 122.542 120.400 0.042 0.000 2.449 43 D HA -0.064 4.575 4.640 -0.001 0.000 0.236 43 D C 0.792 177.144 176.300 0.087 0.000 1.149 43 D CA 0.269 54.301 54.000 0.052 0.000 0.878 43 D CB 1.565 42.374 40.800 0.014 0.000 1.198 43 D HN 0.494 nan 8.370 nan 0.000 0.446 44 K N 0.939 121.424 120.400 0.143 0.000 2.209 44 K HA -0.158 4.162 4.320 -0.001 0.000 0.204 44 K C 1.713 178.412 176.600 0.164 0.000 1.048 44 K CA 1.185 57.611 56.287 0.232 0.000 0.940 44 K CB 0.063 32.658 32.500 0.159 0.000 0.729 44 K HN 0.387 nan 8.250 nan 0.000 0.451 45 S N 0.320 116.055 115.700 0.058 0.000 2.507 45 S HA -0.064 4.406 4.470 -0.001 0.000 0.235 45 S C 1.338 175.911 174.600 -0.045 0.000 0.988 45 S CA 0.776 58.992 58.200 0.026 0.000 0.944 45 S CB -0.278 62.932 63.200 0.017 0.000 0.762 45 S HN 0.336 nan 8.310 nan 0.000 0.526 46 N N 0.620 119.180 118.700 -0.234 0.000 2.457 46 N HA 0.096 4.836 4.740 -0.001 0.000 0.180 46 N C 0.227 175.449 175.510 -0.481 0.000 1.050 46 N CA 0.922 53.702 53.050 -0.449 0.000 0.906 46 N CB -0.177 37.779 38.487 -0.885 0.000 0.968 46 N HN 0.569 nan 8.380 nan 0.000 0.445 47 F N 0.224 120.275 119.950 0.169 0.000 2.746 47 F HA 0.280 4.807 4.527 -0.001 0.000 0.313 47 F C 1.789 177.735 175.800 0.243 0.000 1.095 47 F CA -0.244 57.913 58.000 0.261 0.000 1.224 47 F CB 0.117 39.186 39.000 0.114 0.000 1.060 47 F HN -0.197 nan 8.300 nan 0.000 0.584 48 Q N 0.741 120.695 119.800 0.256 0.000 2.472 48 Q HA 0.024 4.364 4.340 -0.001 0.000 0.208 48 Q C 0.052 176.113 176.000 0.101 0.000 0.958 48 Q CA 0.465 56.365 55.803 0.162 0.000 0.932 48 Q CB -0.346 28.459 28.738 0.113 0.000 1.007 48 Q HN 0.511 nan 8.270 nan 0.000 0.508 49 Q N 1.592 121.447 119.800 0.092 0.000 2.369 49 Q HA 0.098 4.438 4.340 -0.001 0.000 0.247 49 Q C -1.755 174.250 176.000 0.009 0.000 1.083 49 Q CA -1.634 54.191 55.803 0.037 0.000 0.905 49 Q CB 0.825 29.565 28.738 0.002 0.000 1.305 49 Q HN -0.009 nan 8.270 nan 0.000 0.465 50 P HA -0.271 nan 4.420 nan 0.000 0.215 50 P C 0.772 178.053 177.300 -0.031 0.000 1.163 50 P CA 1.298 64.384 63.100 -0.023 0.000 0.894 50 P CB 0.026 31.730 31.700 0.007 0.000 0.791 51 Y N -0.142 120.112 120.300 -0.078 0.000 2.114 51 Y HA -0.173 4.376 4.550 -0.001 0.000 0.284 51 Y C 2.203 178.044 175.900 -0.099 0.000 1.143 51 Y CA 1.295 59.352 58.100 -0.072 0.000 1.135 51 Y CB -1.025 37.404 38.460 -0.052 0.000 0.980 51 Y HN -0.207 nan 8.280 nan 0.000 0.499 52 I N -0.385 120.024 120.570 -0.267 0.000 2.439 52 I HA -0.204 3.966 4.170 -0.001 0.000 0.251 52 I C 2.116 177.996 176.117 -0.395 0.000 1.139 52 I CA 1.805 62.839 61.300 -0.444 0.000 1.438 52 I CB -0.739 36.899 38.000 -0.604 0.000 1.085 52 I HN 0.255 nan 8.210 nan 0.000 0.427 53 T N 0.442 114.831 114.554 -0.276 0.000 2.770 53 T HA -0.118 4.231 4.350 -0.001 0.000 0.263 53 T C 1.728 176.276 174.700 -0.254 0.000 1.039 53 T CA 1.822 63.778 62.100 -0.240 0.000 1.142 53 T CB -0.451 68.282 68.868 -0.227 0.000 0.868 53 T HN 0.466 nan 8.240 nan 0.000 0.435 54 N N 0.557 119.083 118.700 -0.289 0.000 2.223 54 N HA -0.060 4.680 4.740 -0.001 0.000 0.185 54 N C 2.122 177.505 175.510 -0.212 0.000 1.016 54 N CA 0.439 53.339 53.050 -0.251 0.000 0.863 54 N CB 0.060 38.423 38.487 -0.207 0.000 0.983 54 N HN 0.115 nan 8.380 nan 0.000 0.429 55 R N 0.672 120.996 120.500 -0.294 0.000 2.075 55 R HA -0.021 4.319 4.340 -0.001 0.000 0.232 55 R C 2.130 178.333 176.300 -0.163 0.000 1.126 55 R CA 1.145 57.096 56.100 -0.248 0.000 0.963 55 R CB -1.107 28.990 30.300 -0.339 0.000 0.858 55 R HN 0.272 nan 8.270 nan 0.000 0.435 56 T N 1.147 115.651 114.554 -0.083 0.000 2.674 56 T HA -0.101 4.248 4.350 -0.001 0.000 0.265 56 T C 1.700 176.328 174.700 -0.120 0.000 1.039 56 T CA 1.332 63.417 62.100 -0.025 0.000 1.150 56 T CB -0.344 68.571 68.868 0.079 0.000 0.864 56 T HN 0.060 nan 8.240 nan 0.000 0.427 57 F N 1.010 120.772 119.950 -0.313 0.000 2.216 57 F HA -0.004 4.523 4.527 -0.001 0.000 0.300 57 F C 2.349 177.963 175.800 -0.311 0.000 1.085 57 F CA 0.682 58.508 58.000 -0.289 0.000 1.326 57 F CB -0.592 38.239 39.000 -0.282 0.000 1.027 57 F HN 0.083 nan 8.300 nan 0.000 0.497 58 M N -1.094 118.366 119.600 -0.233 0.000 2.288 58 M HA -0.051 4.429 4.480 -0.001 0.000 0.266 58 M C 2.238 178.130 176.300 -0.680 0.000 1.072 58 M CA 0.935 55.944 55.300 -0.485 0.000 1.132 58 M CB -1.206 30.979 32.600 -0.691 0.000 1.386 58 M HN 0.229 nan 8.290 nan 0.000 0.432 59 L N 0.872 121.750 121.223 -0.575 0.000 2.056 59 L HA 0.034 4.374 4.340 -0.001 0.000 0.207 59 L C 2.413 179.072 176.870 -0.352 0.000 1.078 59 L CA 2.023 56.635 54.840 -0.380 0.000 0.749 59 L CB -1.104 40.874 42.059 -0.134 0.000 0.901 59 L HN 0.199 nan 8.230 nan 0.000 0.433 60 A N -0.353 122.277 122.820 -0.316 0.000 1.883 60 A HA -0.276 4.044 4.320 -0.001 0.000 0.217 60 A C 2.481 179.896 177.584 -0.282 0.000 1.186 60 A CA 2.082 53.935 52.037 -0.308 0.000 0.624 60 A CB -0.666 18.125 19.000 -0.349 0.000 0.822 60 A HN 0.520 nan 8.150 nan 0.000 0.444 61 K N -0.428 119.825 120.400 -0.246 0.000 2.057 61 K HA -0.211 4.109 4.320 -0.001 0.000 0.207 61 K C 2.072 178.571 176.600 -0.168 0.000 1.049 61 K CA 1.730 57.912 56.287 -0.175 0.000 0.931 61 K CB -0.159 32.262 32.500 -0.133 0.000 0.714 61 K HN 0.579 nan 8.250 nan 0.000 0.440 62 E N -0.144 119.934 120.200 -0.203 0.000 2.110 62 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 62 E C 1.628 178.093 176.600 -0.226 0.000 0.988 62 E CA 1.300 57.636 56.400 -0.106 0.000 0.804 62 E CB -0.090 29.634 29.700 0.040 0.000 0.745 62 E HN 0.426 nan 8.360 nan 0.000 0.458 63 A N 0.368 122.841 122.820 -0.578 0.000 1.929 63 A HA -0.135 4.185 4.320 -0.001 0.000 0.216 63 A C 2.309 179.754 177.584 -0.232 0.000 1.176 63 A CA 1.582 53.204 52.037 -0.692 0.000 0.628 63 A CB -0.681 17.807 19.000 -0.852 0.000 0.816 63 A HN 0.424 nan 8.150 nan 0.000 0.444 64 S N 0.378 115.965 115.700 -0.188 0.000 2.382 64 S HA -0.101 4.369 4.470 -0.001 0.000 0.228 64 S C 1.838 176.411 174.600 -0.046 0.000 1.027 64 S CA 1.382 59.521 58.200 -0.101 0.000 0.991 64 S CB -0.801 62.339 63.200 -0.100 0.000 0.823 64 S HN 0.448 nan 8.310 nan 0.000 0.469 65 L N 1.128 122.331 121.223 -0.033 0.000 2.131 65 L HA -0.025 4.315 4.340 -0.001 0.000 0.210 65 L C 3.026 179.920 176.870 0.041 0.000 1.092 65 L CA 1.205 56.051 54.840 0.010 0.000 0.759 65 L CB -0.699 41.377 42.059 0.028 0.000 0.903 65 L HN 0.510 nan 8.230 nan 0.000 0.435 66 A N -1.492 121.370 122.820 0.070 0.000 2.123 66 A HA -0.080 4.240 4.320 -0.001 0.000 0.214 66 A C 0.850 178.480 177.584 0.077 0.000 1.152 66 A CA 0.169 52.276 52.037 0.116 0.000 0.728 66 A CB -0.223 18.934 19.000 0.262 0.000 0.814 66 A HN 0.260 nan 8.150 nan 0.000 0.464 67 D N -0.343 120.080 120.400 0.038 0.000 2.325 67 D HA 0.315 4.954 4.640 -0.001 0.000 0.251 67 D C 0.594 176.903 176.300 0.016 0.000 1.196 67 D CA 0.063 54.076 54.000 0.022 0.000 0.866 67 D CB 1.262 42.058 40.800 -0.006 0.000 1.101 67 D HN 0.076 nan 8.370 nan 0.000 0.476 68 Q N 1.808 121.620 119.800 0.019 0.000 2.396 68 Q HA 0.105 4.445 4.340 -0.001 0.000 0.209 68 Q C -0.017 175.988 176.000 0.008 0.000 0.906 68 Q CA 0.071 55.882 55.803 0.014 0.000 0.927 68 Q CB 0.102 28.851 28.738 0.018 0.000 1.069 68 Q HN 0.368 nan 8.270 nan 0.000 0.523 69 N N 0.536 119.240 118.700 0.007 0.000 2.399 69 N HA -0.024 4.715 4.740 -0.001 0.000 0.259 69 N C 0.111 175.620 175.510 -0.001 0.000 1.160 69 N CA 0.420 53.472 53.050 0.004 0.000 0.946 69 N CB 0.886 39.376 38.487 0.005 0.000 1.156 69 N HN 0.162 nan 8.380 nan 0.000 0.489 70 T N -0.819 113.734 114.554 -0.002 0.000 3.086 70 T HA 0.141 4.490 4.350 -0.001 0.000 0.250 70 T C 0.467 175.164 174.700 -0.005 0.000 1.074 70 T CA -0.018 62.079 62.100 -0.004 0.000 0.988 70 T CB 0.237 69.103 68.868 -0.003 0.000 0.988 70 T HN 0.195 nan 8.240 nan 0.000 0.530 71 D N 1.295 121.692 120.400 -0.004 0.000 2.305 71 D HA 0.142 4.782 4.640 -0.001 0.000 0.206 71 D C 0.288 176.583 176.300 -0.008 0.000 0.974 71 D CA 0.367 54.364 54.000 -0.006 0.000 0.871 71 D CB 0.426 41.223 40.800 -0.005 0.000 0.947 71 D HN 0.328 nan 8.370 nan 0.000 0.516 72 V N 1.141 121.050 119.914 -0.008 0.000 2.409 72 V HA 0.349 4.469 4.120 -0.001 0.000 0.291 72 V C -0.045 176.042 176.094 -0.012 0.000 1.020 72 V CA -0.966 61.328 62.300 -0.010 0.000 0.848 72 V CB 2.416 34.234 31.823 -0.009 0.000 0.990 72 V HN -0.130 nan 8.190 nan 0.000 0.430 73 R N 4.077 124.569 120.500 -0.014 0.000 2.393 73 R HA 0.573 4.913 4.340 -0.001 0.000 0.315 73 R C 0.146 176.436 176.300 -0.017 0.000 0.952 73 R CA -0.625 55.467 56.100 -0.014 0.000 0.842 73 R CB 1.293 31.588 30.300 -0.009 0.000 1.163 73 R HN 0.742 nan 8.270 nan 0.000 0.450 74 L N 4.064 125.276 121.223 -0.017 0.000 2.007 74 L HA 0.103 4.443 4.340 -0.001 0.000 0.205 74 L C 0.720 177.571 176.870 -0.031 0.000 1.073 74 L CA 0.964 55.791 54.840 -0.022 0.000 0.744 74 L CB -0.033 42.023 42.059 -0.006 0.000 0.898 74 L HN 0.596 nan 8.230 nan 0.000 0.435 75 I N 0.395 120.953 120.570 -0.020 0.000 2.297 75 I HA 0.421 4.590 4.170 -0.001 0.000 0.291 75 I C 0.305 176.445 176.117 0.039 0.000 1.033 75 I CA -0.186 61.106 61.300 -0.013 0.000 1.253 75 I CB 0.982 38.977 38.000 -0.007 0.000 1.396 75 I HN 0.081 nan 8.210 nan 0.000 0.476 76 G N 4.176 113.021 108.800 0.074 0.000 2.682 76 G HA2 0.220 4.180 3.960 -0.001 0.000 0.303 76 G HA3 0.220 4.180 3.960 -0.001 0.000 0.303 76 G C 0.335 175.442 174.900 0.344 0.000 1.341 76 G CA -0.366 44.831 45.100 0.161 0.000 0.784 76 G HN 0.627 nan 8.290 nan 0.000 0.497 77 E N -0.213 120.166 120.200 0.298 0.000 2.160 77 E HA -0.243 4.107 4.350 -0.001 0.000 0.195 77 E C 1.801 178.658 176.600 0.427 0.000 0.991 77 E CA 1.747 58.375 56.400 0.379 0.000 0.810 77 E CB -0.305 29.470 29.700 0.125 0.000 0.742 77 E HN 0.365 nan 8.360 nan 0.000 0.466 78 K N 1.036 121.562 120.400 0.210 0.000 2.280 78 K HA -0.108 4.211 4.320 -0.001 0.000 0.202 78 K C 1.941 178.590 176.600 0.081 0.000 1.047 78 K CA 1.082 57.442 56.287 0.122 0.000 0.942 78 K CB -0.525 31.971 32.500 -0.007 0.000 0.739 78 K HN 0.191 nan 8.250 nan 0.000 0.457 79 L N 0.143 121.352 121.223 -0.023 0.000 2.275 79 L HA 0.106 4.446 4.340 -0.001 0.000 0.215 79 L C 0.991 177.624 176.870 -0.395 0.000 1.119 79 L CA 1.375 56.042 54.840 -0.289 0.000 0.790 79 L CB -0.319 41.432 42.059 -0.514 0.000 0.919 79 L HN 0.172 nan 8.230 nan 0.000 0.443 80 F N -2.478 117.501 119.950 0.050 0.000 2.727 80 F HA 0.196 4.722 4.527 -0.001 0.000 0.302 80 F C 0.858 176.714 175.800 0.094 0.000 1.097 80 F CA -0.605 57.427 58.000 0.053 0.000 1.330 80 F CB -1.167 37.853 39.000 0.034 0.000 1.084 80 F HN -0.005 nan 8.300 nan 0.000 0.578 81 H N 1.584 120.736 119.070 0.137 0.000 3.260 81 H HA 0.200 4.755 4.556 -0.000 0.000 0.221 81 H C 1.310 176.701 175.328 0.105 0.000 0.786 81 H CA 0.431 56.537 56.048 0.098 0.000 1.373 81 H CB -0.543 29.248 29.762 0.048 0.000 1.505 81 H HN 0.506 nan 8.280 nan 0.000 0.494 82 G N 3.303 112.059 108.800 -0.072 0.000 2.160 82 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.244 82 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.244 82 G C -0.283 174.725 174.900 0.180 0.000 1.022 82 G CA 0.171 45.251 45.100 -0.032 0.000 0.741 82 G HN 0.643 nan 8.290 nan 0.000 0.508 83 V N 1.068 121.101 119.914 0.198 0.000 2.370 83 V HA 0.579 4.699 4.120 -0.001 0.000 0.283 83 V C 0.961 177.168 176.094 0.189 0.000 1.023 83 V CA -0.373 62.080 62.300 0.255 0.000 0.857 83 V CB 1.630 33.563 31.823 0.183 0.000 0.985 83 V HN 0.379 nan 8.190 nan 0.000 0.443 84 S N 4.076 119.883 115.700 0.179 0.000 2.560 84 S HA 0.057 4.526 4.470 -0.001 0.000 0.284 84 S C 1.207 175.865 174.600 0.098 0.000 1.327 84 S CA -0.341 57.920 58.200 0.101 0.000 1.055 84 S CB 0.567 63.812 63.200 0.075 0.000 0.868 84 S HN 0.774 nan 8.310 nan 0.000 0.506 85 M N 3.629 123.264 119.600 0.059 0.000 2.143 85 M HA -0.148 4.332 4.480 -0.001 0.000 0.258 85 M C 1.994 178.324 176.300 0.050 0.000 1.071 85 M CA 1.815 57.139 55.300 0.040 0.000 1.088 85 M CB -0.836 31.771 32.600 0.011 0.000 1.360 85 M HN 0.756 nan 8.290 nan 0.000 0.404 86 S N -1.535 114.197 115.700 0.052 0.000 2.607 86 S HA 0.009 4.478 4.470 -0.001 0.000 0.224 86 S C 1.136 175.772 174.600 0.062 0.000 0.969 86 S CA 0.740 58.971 58.200 0.051 0.000 0.927 86 S CB -0.562 62.666 63.200 0.047 0.000 0.772 86 S HN 0.704 nan 8.310 nan 0.000 0.533 87 E N 0.283 120.537 120.200 0.090 0.000 2.601 87 E HA 0.229 4.579 4.350 -0.001 0.000 0.219 87 E C 1.703 178.393 176.600 0.149 0.000 0.964 87 E CA -0.394 56.073 56.400 0.113 0.000 1.050 87 E CB 0.222 29.997 29.700 0.125 0.000 1.068 87 E HN 0.382 nan 8.360 nan 0.000 0.496 88 R N 0.651 121.240 120.500 0.148 0.000 2.091 88 R HA -0.136 4.204 4.340 -0.001 0.000 0.238 88 R C 2.397 178.781 176.300 0.140 0.000 1.136 88 R CA 1.453 57.675 56.100 0.203 0.000 0.959 88 R CB -0.637 29.806 30.300 0.239 0.000 0.856 88 R HN 0.231 nan 8.270 nan 0.000 0.437 89 c N 0.323 118.976 118.600 0.089 0.000 2.429 89 c HA -0.162 4.408 4.570 -0.001 0.000 0.277 89 c C 2.551 176.660 174.090 0.030 0.000 1.262 89 c CA 0.547 56.900 56.329 0.039 0.000 1.733 89 c CB -1.104 41.405 42.510 -0.002 0.000 2.010 89 c HN 0.543 nan 8.230 nan 0.000 0.483 90 Y N 1.080 121.349 120.300 -0.051 0.000 2.165 90 Y HA -0.154 4.396 4.550 -0.000 0.000 0.286 90 Y C 2.234 178.088 175.900 -0.076 0.000 1.155 90 Y CA 2.166 60.224 58.100 -0.070 0.000 1.164 90 Y CB -0.587 37.840 38.460 -0.056 0.000 0.978 90 Y HN 0.405 nan 8.280 nan 0.000 0.513 91 L N -0.825 120.387 121.223 -0.017 0.000 2.046 91 L HA -0.245 4.094 4.340 -0.001 0.000 0.208 91 L C 2.063 178.818 176.870 -0.192 0.000 1.077 91 L CA 1.454 56.213 54.840 -0.134 0.000 0.747 91 L CB -0.301 41.703 42.059 -0.092 0.000 0.896 91 L HN 0.236 nan 8.230 nan 0.000 0.432 92 M N -0.199 119.330 119.600 -0.120 0.000 2.374 92 M HA -0.199 4.281 4.480 -0.001 0.000 0.264 92 M C 2.114 178.331 176.300 -0.138 0.000 1.067 92 M CA 1.385 56.622 55.300 -0.105 0.000 1.103 92 M CB -1.087 31.496 32.600 -0.029 0.000 1.402 92 M HN 0.328 nan 8.290 nan 0.000 0.444 93 K N 0.166 120.448 120.400 -0.197 0.000 2.057 93 K HA -0.172 4.148 4.320 -0.001 0.000 0.206 93 K C 1.836 178.295 176.600 -0.235 0.000 1.050 93 K CA 1.092 57.244 56.287 -0.225 0.000 0.935 93 K CB 0.159 32.471 32.500 -0.314 0.000 0.715 93 K HN 0.263 nan 8.250 nan 0.000 0.439 94 Q N 0.547 120.168 119.800 -0.298 0.000 2.079 94 Q HA -0.099 4.240 4.340 -0.001 0.000 0.200 94 Q C 2.356 178.289 176.000 -0.111 0.000 0.974 94 Q CA 1.272 56.935 55.803 -0.233 0.000 0.840 94 Q CB -0.405 28.165 28.738 -0.280 0.000 0.898 94 Q HN 0.208 nan 8.270 nan 0.000 0.430 95 V N 1.528 121.375 119.914 -0.112 0.000 2.295 95 V HA -0.237 3.883 4.120 -0.001 0.000 0.246 95 V C 2.387 178.488 176.094 0.012 0.000 1.049 95 V CA 1.514 63.799 62.300 -0.025 0.000 1.024 95 V CB -0.748 31.029 31.823 -0.076 0.000 0.648 95 V HN 0.219 nan 8.190 nan 0.000 0.447 96 L N 0.114 121.299 121.223 -0.063 0.000 2.012 96 L HA -0.238 4.102 4.340 -0.001 0.000 0.210 96 L C 2.488 179.289 176.870 -0.115 0.000 1.073 96 L CA 2.357 57.143 54.840 -0.090 0.000 0.748 96 L CB -0.908 41.087 42.059 -0.107 0.000 0.891 96 L HN 0.416 nan 8.230 nan 0.000 0.431 97 Q N -1.601 118.139 119.800 -0.099 0.000 2.050 97 Q HA -0.275 4.065 4.340 -0.001 0.000 0.202 97 Q C 2.278 178.219 176.000 -0.098 0.000 0.980 97 Q CA 2.221 57.961 55.803 -0.105 0.000 0.840 97 Q CB -0.405 28.283 28.738 -0.083 0.000 0.898 97 Q HN 0.567 nan 8.270 nan 0.000 0.424 98 F N 0.776 120.630 119.950 -0.160 0.000 2.134 98 F HA -0.162 4.365 4.527 -0.001 0.000 0.299 98 F C 2.028 177.729 175.800 -0.165 0.000 1.097 98 F CA 1.975 59.889 58.000 -0.144 0.000 1.264 98 F CB -0.704 38.222 39.000 -0.123 0.000 1.001 98 F HN -0.019 nan 8.300 nan 0.000 0.479 99 T N 1.778 116.093 114.554 -0.398 0.000 2.746 99 T HA -0.177 4.173 4.350 -0.001 0.000 0.267 99 T C 2.189 176.581 174.700 -0.514 0.000 1.039 99 T CA 1.815 63.620 62.100 -0.491 0.000 1.142 99 T CB -0.551 68.192 68.868 -0.209 0.000 0.866 99 T HN 0.272 nan 8.240 nan 0.000 0.444 100 L N 0.394 121.327 121.223 -0.483 0.000 2.046 100 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 100 L C 2.693 178.862 176.870 -1.167 0.000 1.077 100 L CA 1.519 55.913 54.840 -0.744 0.000 0.747 100 L CB -0.389 41.311 42.059 -0.598 0.000 0.896 100 L HN 0.340 nan 8.230 nan 0.000 0.432 101 E N -0.589 119.179 120.200 -0.721 0.000 2.122 101 E HA -0.156 4.194 4.350 -0.001 0.000 0.190 101 E C 1.593 178.007 176.600 -0.311 0.000 0.977 101 E CA 0.716 56.841 56.400 -0.458 0.000 0.820 101 E CB 0.202 29.800 29.700 -0.170 0.000 0.770 101 E HN 0.304 nan 8.360 nan 0.000 0.462 102 E N -0.589 119.322 120.200 -0.481 0.000 2.481 102 E HA 0.047 4.397 4.350 -0.001 0.000 0.198 102 E C 0.949 177.312 176.600 -0.396 0.000 1.027 102 E CA 0.025 56.184 56.400 -0.401 0.000 0.900 102 E CB 1.090 30.533 29.700 -0.428 0.000 0.993 102 E HN -0.015 nan 8.360 nan 0.000 0.482 103 V N -0.687 118.957 119.914 -0.449 0.000 3.097 103 V HA 0.039 4.159 4.120 -0.001 0.000 0.223 103 V C 1.854 177.859 176.094 -0.148 0.000 1.199 103 V CA 0.121 62.252 62.300 -0.281 0.000 1.260 103 V CB -0.437 31.195 31.823 -0.319 0.000 1.155 103 V HN 0.108 nan 8.190 nan 0.000 0.509 104 L N -0.243 120.864 121.223 -0.193 0.000 1.955 104 L HA -0.179 4.160 4.340 -0.001 0.000 0.213 104 L C 2.546 179.491 176.870 0.125 0.000 1.072 104 L CA 2.249 57.058 54.840 -0.051 0.000 0.755 104 L CB -0.790 41.206 42.059 -0.106 0.000 0.888 104 L HN 0.276 nan 8.230 nan 0.000 0.432 105 F N 0.055 119.978 119.950 -0.044 0.000 2.063 105 F HA -0.230 4.297 4.527 -0.001 0.000 0.298 105 F C 0.113 175.899 175.800 -0.023 0.000 1.109 105 F CA 0.918 58.901 58.000 -0.029 0.000 1.212 105 F CB -1.835 37.142 39.000 -0.039 0.000 0.973 105 F HN 0.182 nan 8.300 nan 0.000 0.480 106 P HA -0.145 nan 4.420 nan 0.000 0.220 106 P C 0.721 178.061 177.300 0.066 0.000 1.148 106 P CA 1.276 64.424 63.100 0.081 0.000 0.803 106 P CB -0.003 31.718 31.700 0.035 0.000 0.782 107 Q N -1.688 118.160 119.800 0.081 0.000 2.175 107 Q HA 0.243 4.582 4.340 -0.001 0.000 0.225 107 Q C 1.242 177.304 176.000 0.105 0.000 0.837 107 Q CA 0.122 55.976 55.803 0.084 0.000 1.032 107 Q CB -0.118 28.689 28.738 0.115 0.000 1.137 107 Q HN 0.144 nan 8.270 nan 0.000 0.483 108 S N 1.348 117.114 115.700 0.110 0.000 2.500 108 S HA -0.098 4.372 4.470 -0.001 0.000 0.239 108 S C 0.875 175.514 174.600 0.065 0.000 0.989 108 S CA 0.965 59.230 58.200 0.109 0.000 0.951 108 S CB 0.163 63.424 63.200 0.102 0.000 0.759 108 S HN 0.350 nan 8.310 nan 0.000 0.523 109 D N 0.477 120.898 120.400 0.034 0.000 2.240 109 D HA 0.088 4.727 4.640 -0.001 0.000 0.206 109 D C 1.212 177.492 176.300 -0.032 0.000 0.963 109 D CA 0.484 54.483 54.000 -0.002 0.000 0.863 109 D CB 0.093 40.882 40.800 -0.018 0.000 0.973 109 D HN 0.248 nan 8.370 nan 0.000 0.501 110 R N -0.438 120.028 120.500 -0.055 0.000 2.574 110 R HA 0.179 4.519 4.340 -0.001 0.000 0.266 110 R C -0.251 175.999 176.300 -0.084 0.000 1.157 110 R CA -0.559 55.415 56.100 -0.210 0.000 1.187 110 R CB 0.340 30.392 30.300 -0.413 0.000 1.179 110 R HN -0.141 nan 8.270 nan 0.000 0.600 111 F N 0.380 120.360 119.950 0.050 0.000 2.738 111 F HA -0.250 4.277 4.527 -0.000 0.000 0.232 111 F C 0.036 175.884 175.800 0.079 0.000 1.025 111 F CA 0.781 58.835 58.000 0.090 0.000 0.895 111 F CB -1.216 37.853 39.000 0.116 0.000 0.839 111 F HN 0.371 nan 8.300 nan 0.000 0.850 112 Q N 1.945 121.801 119.800 0.094 0.000 2.205 112 Q HA 0.418 4.757 4.340 -0.001 0.000 0.249 112 Q C -1.121 174.765 176.000 -0.189 0.000 0.948 112 Q CA -1.455 54.339 55.803 -0.016 0.000 0.895 112 Q CB 1.086 29.804 28.738 -0.032 0.000 1.249 112 Q HN 0.094 nan 8.270 nan 0.000 0.458 113 P HA 0.095 nan 4.420 nan 0.000 0.258 113 P C 0.079 177.273 177.300 -0.177 0.000 1.416 113 P CA 0.312 63.276 63.100 -0.226 0.000 0.927 113 P CB 0.198 31.782 31.700 -0.194 0.000 1.444 114 Y N -0.310 120.035 120.300 0.075 0.000 2.184 114 Y HA -0.066 4.483 4.550 -0.001 0.000 0.290 114 Y C 2.700 178.644 175.900 0.073 0.000 1.129 114 Y CA 0.855 58.987 58.100 0.054 0.000 1.144 114 Y CB -1.237 37.246 38.460 0.039 0.000 0.995 114 Y HN -0.127 nan 8.280 nan 0.000 0.513 115 M N 0.804 120.558 119.600 0.257 0.000 2.088 115 M HA -0.335 4.145 4.480 -0.001 0.000 0.256 115 M C 2.298 178.692 176.300 0.156 0.000 1.071 115 M CA 1.928 57.348 55.300 0.200 0.000 1.097 115 M CB -0.726 31.992 32.600 0.197 0.000 1.315 115 M HN 0.398 nan 8.290 nan 0.000 0.406 116 Q N -0.491 119.380 119.800 0.119 0.000 2.197 116 Q HA -0.247 4.093 4.340 -0.001 0.000 0.207 116 Q C 1.386 177.454 176.000 0.113 0.000 0.984 116 Q CA 2.176 58.037 55.803 0.096 0.000 0.869 116 Q CB -0.080 28.693 28.738 0.059 0.000 0.906 116 Q HN 0.760 nan 8.270 nan 0.000 0.426 117 E N -1.220 119.059 120.200 0.132 0.000 2.340 117 E HA -0.013 4.336 4.350 -0.001 0.000 0.198 117 E C 1.959 178.664 176.600 0.174 0.000 0.961 117 E CA 0.511 56.996 56.400 0.143 0.000 0.905 117 E CB 0.501 30.284 29.700 0.138 0.000 0.884 117 E HN 0.128 nan 8.360 nan 0.000 0.491 118 V N 1.224 121.250 119.914 0.187 0.000 2.346 118 V HA -0.187 3.933 4.120 -0.001 0.000 0.244 118 V C 2.354 178.610 176.094 0.270 0.000 1.037 118 V CA 1.082 63.531 62.300 0.249 0.000 1.029 118 V CB -0.272 31.672 31.823 0.202 0.000 0.663 118 V HN 0.088 nan 8.190 nan 0.000 0.454 119 V N 0.536 120.570 119.914 0.200 0.000 2.252 119 V HA -0.210 3.910 4.120 -0.001 0.000 0.249 119 V C 0.113 176.318 176.094 0.185 0.000 1.056 119 V CA 2.731 65.140 62.300 0.183 0.000 1.022 119 V CB -1.966 29.986 31.823 0.215 0.000 0.641 119 V HN 0.501 nan 8.190 nan 0.000 0.445 120 P HA -0.156 nan 4.420 nan 0.000 0.220 120 P C 1.606 179.022 177.300 0.194 0.000 1.148 120 P CA 1.250 64.451 63.100 0.168 0.000 0.803 120 P CB -0.090 31.699 31.700 0.148 0.000 0.782 121 F N 0.284 120.283 119.950 0.081 0.000 2.098 121 F HA -0.076 4.451 4.527 -0.001 0.000 0.294 121 F C 1.821 177.657 175.800 0.061 0.000 1.107 121 F CA 1.351 59.395 58.000 0.072 0.000 1.234 121 F CB -1.071 37.986 39.000 0.096 0.000 1.002 121 F HN -0.271 nan 8.300 nan 0.000 0.472 122 L N 0.189 121.301 121.223 -0.185 0.000 2.131 122 L HA -0.154 4.186 4.340 -0.001 0.000 0.210 122 L C 2.792 179.544 176.870 -0.196 0.000 1.092 122 L CA 1.065 55.720 54.840 -0.308 0.000 0.759 122 L CB -1.284 40.713 42.059 -0.103 0.000 0.903 122 L HN 0.277 nan 8.230 nan 0.000 0.435 123 A N 0.332 123.116 122.820 -0.060 0.000 1.902 123 A HA -0.264 4.056 4.320 -0.001 0.000 0.217 123 A C 2.366 179.926 177.584 -0.040 0.000 1.181 123 A CA 1.918 53.951 52.037 -0.007 0.000 0.623 123 A CB -0.474 18.583 19.000 0.096 0.000 0.818 123 A HN 0.284 nan 8.150 nan 0.000 0.443 124 R N 0.077 120.545 120.500 -0.052 0.000 2.081 124 R HA -0.006 4.334 4.340 -0.001 0.000 0.235 124 R C 1.905 178.138 176.300 -0.111 0.000 1.131 124 R CA 1.567 57.637 56.100 -0.051 0.000 0.960 124 R CB -0.750 29.545 30.300 -0.009 0.000 0.856 124 R HN 0.533 nan 8.270 nan 0.000 0.436 125 L N -0.357 120.735 121.223 -0.219 0.000 2.083 125 L HA -0.144 4.195 4.340 -0.001 0.000 0.209 125 L C 2.482 179.264 176.870 -0.148 0.000 1.083 125 L CA 1.630 56.332 54.840 -0.230 0.000 0.752 125 L CB -0.676 41.165 42.059 -0.364 0.000 0.899 125 L HN 0.293 nan 8.230 nan 0.000 0.433 126 S N 0.103 115.722 115.700 -0.136 0.000 2.356 126 S HA -0.219 4.251 4.470 -0.001 0.000 0.223 126 S C 1.912 176.468 174.600 -0.073 0.000 1.032 126 S CA 1.665 59.803 58.200 -0.104 0.000 1.005 126 S CB -0.352 62.791 63.200 -0.095 0.000 0.867 126 S HN 0.484 nan 8.310 nan 0.000 0.449 127 N N 0.808 119.477 118.700 -0.051 0.000 2.069 127 N HA -0.165 4.574 4.740 -0.001 0.000 0.191 127 N C 1.952 177.445 175.510 -0.028 0.000 1.031 127 N CA 1.244 54.278 53.050 -0.026 0.000 0.852 127 N CB -0.223 38.259 38.487 -0.009 0.000 1.018 127 N HN 0.414 nan 8.380 nan 0.000 0.423 128 R N 0.287 120.763 120.500 -0.040 0.000 2.117 128 R HA -0.066 4.274 4.340 -0.001 0.000 0.243 128 R C 2.129 178.413 176.300 -0.027 0.000 1.143 128 R CA 1.082 57.164 56.100 -0.030 0.000 0.968 128 R CB -0.236 30.035 30.300 -0.048 0.000 0.863 128 R HN 0.334 nan 8.270 nan 0.000 0.444 129 L N 0.966 122.158 121.223 -0.052 0.000 2.591 129 L HA 0.005 4.344 4.340 -0.001 0.000 0.228 129 L C 2.121 178.942 176.870 -0.081 0.000 1.133 129 L CA 0.186 54.988 54.840 -0.064 0.000 0.880 129 L CB -0.125 41.881 42.059 -0.089 0.000 1.033 129 L HN 0.255 nan 8.230 nan 0.000 0.450 130 S N -1.148 114.518 115.700 -0.057 0.000 2.465 130 S HA -0.159 4.311 4.470 -0.001 0.000 0.241 130 S C 1.523 176.095 174.600 -0.046 0.000 1.000 130 S CA 1.414 59.583 58.200 -0.052 0.000 0.964 130 S CB -0.755 62.438 63.200 -0.011 0.000 0.763 130 S HN 0.529 nan 8.310 nan 0.000 0.512 131 T N -1.239 113.310 114.554 -0.008 0.000 3.269 131 T HA 0.423 4.773 4.350 -0.001 0.000 0.269 131 T C 0.091 174.826 174.700 0.057 0.000 0.993 131 T CA -0.384 61.777 62.100 0.102 0.000 0.909 131 T CB -0.863 68.092 68.868 0.145 0.000 1.115 131 T HN 0.492 nan 8.240 nan 0.000 0.543 132 c N 2.539 121.030 118.600 -0.183 0.000 2.281 132 c HA 0.824 5.394 4.570 -0.001 0.000 0.325 132 c C -0.812 173.137 174.090 -0.235 0.000 1.282 132 c CA -0.448 55.833 56.329 -0.080 0.000 1.640 132 c CB -0.859 41.627 42.510 -0.039 0.000 2.288 132 c HN 0.746 nan 8.230 nan 0.000 0.507 133 H N 3.989 123.165 119.070 0.176 0.000 2.928 133 H HA 0.716 5.271 4.556 -0.001 0.000 0.371 133 H C -0.336 174.909 175.328 -0.137 0.000 1.186 133 H CA -0.590 55.511 56.048 0.088 0.000 1.134 133 H CB 1.147 30.942 29.762 0.054 0.000 1.824 133 H HN 0.731 nan 8.280 nan 0.000 0.554 134 I N -1.509 118.848 120.570 -0.354 0.000 2.498 134 I HA 0.355 4.525 4.170 -0.001 0.000 0.301 134 I C 0.163 176.194 176.117 -0.143 0.000 0.984 134 I CA -0.567 60.534 61.300 -0.331 0.000 1.204 134 I CB 1.231 38.864 38.000 -0.612 0.000 1.362 134 I HN 0.571 nan 8.210 nan 0.000 0.471 135 E N 3.368 123.526 120.200 -0.071 0.000 2.341 135 E HA 0.536 4.886 4.350 -0.001 0.000 0.279 135 E C 0.133 176.712 176.600 -0.034 0.000 1.395 135 E CA -0.385 55.994 56.400 -0.034 0.000 1.648 135 E CB 0.130 29.826 29.700 -0.007 0.000 1.524 135 E HN 0.964 nan 8.360 nan 0.000 0.462 136 G N 0.705 109.476 108.800 -0.048 0.000 2.561 136 G HA2 0.067 4.026 3.960 -0.001 0.000 0.310 136 G HA3 0.067 4.026 3.960 -0.001 0.000 0.310 136 G C -1.680 173.212 174.900 -0.014 0.000 1.292 136 G CA -0.875 44.212 45.100 -0.022 0.000 0.811 136 G HN 0.186 nan 8.290 nan 0.000 0.482 137 D N 0.093 120.506 120.400 0.021 0.000 2.302 137 D HA 0.366 5.005 4.640 -0.001 0.000 0.248 137 D C -0.062 176.286 176.300 0.080 0.000 1.094 137 D CA -0.371 53.654 54.000 0.041 0.000 0.897 137 D CB 0.896 41.723 40.800 0.044 0.000 1.200 137 D HN 0.338 nan 8.370 nan 0.000 0.429 138 D N 4.246 124.680 120.400 0.056 0.000 2.781 138 D HA 0.080 4.720 4.640 -0.001 0.000 0.254 138 D C 0.259 176.596 176.300 0.062 0.000 1.213 138 D CA -0.390 53.645 54.000 0.057 0.000 0.994 138 D CB 0.721 41.566 40.800 0.075 0.000 1.019 138 D HN 0.293 nan 8.370 nan 0.000 0.514 139 L N 1.447 122.738 121.223 0.114 0.000 2.919 139 L HA 0.082 4.422 4.340 -0.001 0.000 0.169 139 L C 2.201 179.127 176.870 0.094 0.000 1.228 139 L CA 0.469 55.369 54.840 0.101 0.000 0.862 139 L CB -0.449 41.679 42.059 0.115 0.000 1.313 139 L HN 0.255 nan 8.230 nan 0.000 0.526 140 H N 0.286 119.362 119.070 0.010 0.000 2.460 140 H HA -0.153 4.403 4.556 -0.000 0.000 0.297 140 H C 1.953 177.291 175.328 0.017 0.000 1.103 140 H CA 2.348 58.403 56.048 0.011 0.000 1.292 140 H CB -0.851 28.912 29.762 0.002 0.000 1.376 140 H HN 0.473 nan 8.280 nan 0.000 0.531 141 I N 0.687 120.954 120.570 -0.505 0.000 2.270 141 I HA -0.190 3.980 4.170 -0.001 0.000 0.239 141 I C 3.037 179.062 176.117 -0.154 0.000 1.080 141 I CA 1.060 62.147 61.300 -0.355 0.000 1.383 141 I CB -0.367 37.449 38.000 -0.307 0.000 1.097 141 I HN 0.218 nan 8.210 nan 0.000 0.420 142 Q N 1.153 120.899 119.800 -0.091 0.000 2.096 142 Q HA -0.328 4.011 4.340 -0.001 0.000 0.208 142 Q C 2.301 178.256 176.000 -0.075 0.000 0.993 142 Q CA 2.212 57.977 55.803 -0.063 0.000 0.862 142 Q CB -0.093 28.632 28.738 -0.022 0.000 0.915 142 Q HN 0.166 nan 8.270 nan 0.000 0.416 143 R N 0.695 121.165 120.500 -0.049 0.000 2.083 143 R HA -0.156 4.183 4.340 -0.001 0.000 0.237 143 R C 1.619 177.881 176.300 -0.064 0.000 1.137 143 R CA 2.338 58.415 56.100 -0.039 0.000 0.951 143 R CB -0.668 29.634 30.300 0.003 0.000 0.851 143 R HN 0.386 nan 8.270 nan 0.000 0.434 144 N N -0.506 118.152 118.700 -0.071 0.000 2.069 144 N HA -0.122 4.618 4.740 -0.001 0.000 0.191 144 N C 1.609 177.029 175.510 -0.149 0.000 1.031 144 N CA 1.750 54.745 53.050 -0.093 0.000 0.852 144 N CB -0.310 38.117 38.487 -0.100 0.000 1.018 144 N HN 0.068 nan 8.380 nan 0.000 0.423 145 V N 0.475 120.285 119.914 -0.172 0.000 2.515 145 V HA -0.171 3.948 4.120 -0.001 0.000 0.250 145 V C 2.305 178.243 176.094 -0.260 0.000 1.058 145 V CA 1.332 63.497 62.300 -0.224 0.000 1.064 145 V CB -0.550 31.144 31.823 -0.216 0.000 0.675 145 V HN 0.274 nan 8.190 nan 0.000 0.461 146 Q N 1.483 121.165 119.800 -0.198 0.000 2.119 146 Q HA -0.208 4.132 4.340 -0.001 0.000 0.201 146 Q C 2.192 178.081 176.000 -0.185 0.000 0.972 146 Q CA 1.979 57.665 55.803 -0.195 0.000 0.847 146 Q CB -0.387 28.276 28.738 -0.124 0.000 0.903 146 Q HN 0.784 nan 8.270 nan 0.000 0.433 147 K N -0.520 119.791 120.400 -0.148 0.000 2.147 147 K HA -0.173 4.147 4.320 -0.001 0.000 0.205 147 K C 1.894 178.406 176.600 -0.147 0.000 1.049 147 K CA 1.451 57.664 56.287 -0.124 0.000 0.936 147 K CB -0.494 31.947 32.500 -0.099 0.000 0.722 147 K HN 0.258 nan 8.250 nan 0.000 0.446 148 L N 1.752 122.858 121.223 -0.196 0.000 2.027 148 L HA -0.054 4.285 4.340 -0.001 0.000 0.206 148 L C 2.081 178.788 176.870 -0.273 0.000 1.074 148 L CA 1.695 56.413 54.840 -0.203 0.000 0.745 148 L CB -0.324 41.602 42.059 -0.222 0.000 0.898 148 L HN 0.075 nan 8.230 nan 0.000 0.433 149 K N -0.376 119.725 120.400 -0.498 0.000 2.063 149 K HA -0.184 4.135 4.320 -0.001 0.000 0.208 149 K C 1.753 178.224 176.600 -0.215 0.000 1.048 149 K CA 1.653 57.560 56.287 -0.634 0.000 0.928 149 K CB -0.304 31.767 32.500 -0.715 0.000 0.713 149 K HN 0.383 nan 8.250 nan 0.000 0.442 150 D N -0.004 120.297 120.400 -0.165 0.000 2.097 150 D HA -0.112 4.528 4.640 -0.001 0.000 0.195 150 D C 1.878 178.149 176.300 -0.047 0.000 0.989 150 D CA 1.342 55.292 54.000 -0.083 0.000 0.827 150 D CB -0.476 40.277 40.800 -0.078 0.000 0.966 150 D HN 0.124 nan 8.370 nan 0.000 0.456 151 T N 0.399 114.920 114.554 -0.055 0.000 2.746 151 T HA -0.093 4.257 4.350 -0.001 0.000 0.267 151 T C 2.220 176.924 174.700 0.005 0.000 1.039 151 T CA 0.719 62.803 62.100 -0.027 0.000 1.142 151 T CB -0.350 68.497 68.868 -0.035 0.000 0.866 151 T HN -0.028 nan 8.240 nan 0.000 0.444 152 V N 1.696 121.629 119.914 0.031 0.000 2.343 152 V HA -0.171 3.948 4.120 -0.001 0.000 0.247 152 V C 2.502 178.646 176.094 0.083 0.000 1.051 152 V CA 1.800 64.156 62.300 0.093 0.000 1.036 152 V CB -0.520 31.445 31.823 0.237 0.000 0.654 152 V HN 0.487 nan 8.190 nan 0.000 0.451 153 K N 0.481 120.925 120.400 0.072 0.000 2.057 153 K HA -0.194 4.125 4.320 -0.001 0.000 0.206 153 K C 2.151 178.771 176.600 0.032 0.000 1.050 153 K CA 1.546 57.867 56.287 0.057 0.000 0.935 153 K CB -0.174 32.353 32.500 0.044 0.000 0.715 153 K HN 0.382 nan 8.250 nan 0.000 0.439 154 K N 0.539 120.950 120.400 0.017 0.000 2.147 154 K HA -0.092 4.228 4.320 -0.001 0.000 0.205 154 K C 1.914 178.522 176.600 0.013 0.000 1.049 154 K CA 1.132 57.425 56.287 0.010 0.000 0.936 154 K CB -0.058 32.441 32.500 -0.000 0.000 0.722 154 K HN 0.237 nan 8.250 nan 0.000 0.446 155 L N 0.239 121.474 121.223 0.019 0.000 2.554 155 L HA 0.033 4.372 4.340 -0.001 0.000 0.226 155 L C 1.243 178.128 176.870 0.024 0.000 1.137 155 L CA 0.126 54.977 54.840 0.019 0.000 0.863 155 L CB -0.711 41.360 42.059 0.021 0.000 0.985 155 L HN 0.376 nan 8.230 nan 0.000 0.451 156 G N 0.985 109.802 108.800 0.029 0.000 2.574 156 G HA2 -0.438 3.522 3.960 -0.001 0.000 0.282 156 G HA3 -0.438 3.522 3.960 -0.001 0.000 0.282 156 G C 0.692 175.611 174.900 0.032 0.000 1.257 156 G CA 0.621 45.739 45.100 0.029 0.000 0.956 156 G HN 0.388 nan 8.290 nan 0.000 0.560 157 E N 0.184 120.401 120.200 0.028 0.000 2.130 157 E HA -0.183 4.167 4.350 -0.001 0.000 0.196 157 E C 2.781 179.405 176.600 0.041 0.000 0.998 157 E CA 2.453 58.872 56.400 0.031 0.000 0.806 157 E CB -0.307 29.409 29.700 0.026 0.000 0.738 157 E HN 0.787 nan 8.360 nan 0.000 0.459 158 S N -0.717 115.005 115.700 0.037 0.000 2.447 158 S HA -0.044 4.426 4.470 -0.001 0.000 0.233 158 S C 2.061 176.685 174.600 0.039 0.000 1.006 158 S CA 0.791 59.016 58.200 0.042 0.000 0.957 158 S CB -0.332 62.887 63.200 0.032 0.000 0.773 158 S HN 0.374 nan 8.310 nan 0.000 0.507 159 G N 1.330 110.152 108.800 0.036 0.000 2.408 159 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.217 159 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.217 159 G C 1.360 176.282 174.900 0.037 0.000 1.150 159 G CA 0.579 45.702 45.100 0.037 0.000 0.776 159 G HN 0.609 nan 8.290 nan 0.000 0.542 160 E N -0.087 120.134 120.200 0.035 0.000 2.106 160 E HA -0.068 4.281 4.350 -0.001 0.000 0.192 160 E C 2.492 179.112 176.600 0.034 0.000 0.984 160 E CA 0.456 56.866 56.400 0.018 0.000 0.806 160 E CB -0.013 29.697 29.700 0.017 0.000 0.750 160 E HN 0.296 nan 8.360 nan 0.000 0.458 161 I N 1.430 122.041 120.570 0.068 0.000 2.179 161 I HA -0.259 3.910 4.170 -0.001 0.000 0.242 161 I C 2.388 178.512 176.117 0.011 0.000 1.088 161 I CA 1.397 62.756 61.300 0.098 0.000 1.357 161 I CB -1.043 37.041 38.000 0.140 0.000 1.051 161 I HN 0.088 nan 8.210 nan 0.000 0.409 162 K N 1.354 121.759 120.400 0.009 0.000 2.044 162 K HA -0.210 4.110 4.320 -0.001 0.000 0.210 162 K C 2.233 178.811 176.600 -0.037 0.000 1.049 162 K CA 1.937 58.215 56.287 -0.016 0.000 0.927 162 K CB -0.098 32.402 32.500 -0.001 0.000 0.713 162 K HN 0.235 nan 8.250 nan 0.000 0.443 163 A N 1.470 124.276 122.820 -0.022 0.000 1.892 163 A HA -0.185 4.135 4.320 -0.001 0.000 0.218 163 A C 2.139 179.678 177.584 -0.075 0.000 1.188 163 A CA 1.937 53.953 52.037 -0.034 0.000 0.631 163 A CB -0.735 18.248 19.000 -0.029 0.000 0.822 163 A HN 0.412 nan 8.150 nan 0.000 0.447 164 I N -0.262 120.256 120.570 -0.088 0.000 2.208 164 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 164 I C 2.549 178.545 176.117 -0.201 0.000 1.097 164 I CA 1.191 62.408 61.300 -0.139 0.000 1.363 164 I CB -0.688 37.215 38.000 -0.163 0.000 1.051 164 I HN 0.407 nan 8.210 nan 0.000 0.413 165 G N -0.001 108.681 108.800 -0.198 0.000 2.625 165 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.214 165 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.214 165 G C 1.225 176.025 174.900 -0.166 0.000 1.132 165 G CA 0.309 45.287 45.100 -0.203 0.000 0.782 165 G HN 0.459 nan 8.290 nan 0.000 0.538 166 E N -0.514 119.603 120.200 -0.138 0.000 2.624 166 E HA 0.258 4.608 4.350 -0.001 0.000 0.210 166 E C 1.672 178.193 176.600 -0.132 0.000 0.997 166 E CA -0.343 55.984 56.400 -0.121 0.000 0.999 166 E CB 0.339 29.995 29.700 -0.072 0.000 1.040 166 E HN 0.318 nan 8.360 nan 0.000 0.469 167 L N 1.611 122.738 121.223 -0.160 0.000 2.353 167 L HA -0.180 4.160 4.340 -0.001 0.000 0.220 167 L C 2.056 178.807 176.870 -0.198 0.000 1.133 167 L CA 0.940 55.702 54.840 -0.130 0.000 0.798 167 L CB -0.300 41.691 42.059 -0.115 0.000 0.922 167 L HN 0.251 nan 8.230 nan 0.000 0.445 168 D N 0.110 120.276 120.400 -0.390 0.000 2.162 168 D HA -0.168 4.472 4.640 -0.001 0.000 0.203 168 D C 2.126 178.245 176.300 -0.302 0.000 0.967 168 D CA 0.957 54.516 54.000 -0.734 0.000 0.840 168 D CB -0.380 39.827 40.800 -0.988 0.000 0.972 168 D HN 0.327 nan 8.370 nan 0.000 0.482 169 L N -0.294 120.834 121.223 -0.159 0.000 2.109 169 L HA -0.050 4.290 4.340 -0.001 0.000 0.207 169 L C 2.623 179.506 176.870 0.021 0.000 1.086 169 L CA 0.399 55.216 54.840 -0.038 0.000 0.760 169 L CB -0.435 41.608 42.059 -0.027 0.000 0.910 169 L HN 0.048 nan 8.230 nan 0.000 0.437 170 L N -0.156 121.071 121.223 0.007 0.000 2.017 170 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 170 L C 2.442 179.360 176.870 0.081 0.000 1.073 170 L CA 1.696 56.555 54.840 0.032 0.000 0.745 170 L CB -0.717 41.346 42.059 0.007 0.000 0.894 170 L HN 0.091 nan 8.230 nan 0.000 0.432 171 F N -0.478 119.446 119.950 -0.043 0.000 2.091 171 F HA -0.312 4.214 4.527 -0.001 0.000 0.299 171 F C 2.245 178.040 175.800 -0.007 0.000 1.103 171 F CA 2.117 60.142 58.000 0.041 0.000 1.228 171 F CB -0.211 38.840 39.000 0.085 0.000 0.984 171 F HN 0.097 nan 8.300 nan 0.000 0.477 172 M N -0.385 119.389 119.600 0.290 0.000 2.156 172 M HA -0.130 4.349 4.480 -0.001 0.000 0.264 172 M C 2.373 178.655 176.300 -0.031 0.000 1.067 172 M CA 1.440 56.817 55.300 0.128 0.000 1.131 172 M CB -1.429 31.278 32.600 0.179 0.000 1.368 172 M HN 0.101 nan 8.290 nan 0.000 0.416 173 S N 1.215 116.933 115.700 0.031 0.000 2.382 173 S HA -0.123 4.346 4.470 -0.001 0.000 0.228 173 S C 1.863 176.465 174.600 0.004 0.000 1.027 173 S CA 0.968 59.213 58.200 0.075 0.000 0.991 173 S CB -0.448 62.887 63.200 0.225 0.000 0.823 173 S HN 0.329 nan 8.310 nan 0.000 0.469 174 L N 1.971 123.158 121.223 -0.060 0.000 2.083 174 L HA 0.024 4.364 4.340 -0.001 0.000 0.209 174 L C 2.329 179.038 176.870 -0.268 0.000 1.083 174 L CA 1.674 56.447 54.840 -0.111 0.000 0.752 174 L CB -0.502 41.497 42.059 -0.099 0.000 0.899 174 L HN 0.136 nan 8.230 nan 0.000 0.433 175 R N -0.679 119.481 120.500 -0.566 0.000 2.066 175 R HA -0.117 4.222 4.340 -0.001 0.000 0.232 175 R C 1.960 178.001 176.300 -0.433 0.000 1.131 175 R CA 1.513 57.024 56.100 -0.982 0.000 0.955 175 R CB -0.196 29.347 30.300 -1.262 0.000 0.851 175 R HN 0.488 nan 8.270 nan 0.000 0.432 176 N N 0.467 119.013 118.700 -0.256 0.000 2.309 176 N HA -0.116 4.624 4.740 -0.001 0.000 0.182 176 N C 1.477 176.926 175.510 -0.102 0.000 1.018 176 N CA 1.235 54.195 53.050 -0.150 0.000 0.876 176 N CB -0.094 38.319 38.487 -0.123 0.000 0.972 176 N HN 0.269 nan 8.380 nan 0.000 0.434 177 A N 0.122 122.897 122.820 -0.075 0.000 1.970 177 A HA -0.015 4.305 4.320 -0.001 0.000 0.216 177 A C 1.800 179.374 177.584 -0.017 0.000 1.170 177 A CA 0.628 52.655 52.037 -0.017 0.000 0.645 177 A CB -0.187 18.850 19.000 0.062 0.000 0.816 177 A HN 0.402 nan 8.150 nan 0.000 0.447 178 c N 0.294 118.875 118.600 -0.031 0.000 2.492 178 c HA 0.550 5.120 4.570 -0.001 0.000 0.317 178 c C 0.629 174.734 174.090 0.025 0.000 1.347 178 c CA -0.564 55.763 56.329 -0.003 0.000 1.759 178 c CB -2.637 39.887 42.510 0.023 0.000 2.127 178 c HN 0.810 nan 8.230 nan 0.000 0.579 179 I N 0.000 120.570 120.570 0.000 0.000 2.984 179 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 179 I CA 0.000 61.314 61.300 0.023 0.000 1.566 179 I CB 0.000 38.033 38.000 0.054 0.000 1.214 179 I HN 0.000 nan 8.210 nan 0.000 0.494