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 3i8d_1_A DATA FIRST_RESID 62 DATA SEQUENCE EIIWESLSVD VGSQGNPGIV EYKGVDTKTG EVLFEREPIP IGTNNMGEFL DATA SEQUENCE AIVHGLRYLK ERNSRKPIYS NSQTAIKWVK DKKAKSTLVR NEETALIWKL DATA SEQUENCE VDEAEEWLNT HTYETPILKW QTDKWGEIKA DY 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 62 E HA 0.000 nan 4.350 nan 0.000 0.291 62 E C 0.000 176.412 176.600 -0.314 0.000 1.382 62 E CA 0.000 56.355 56.400 -0.074 0.000 0.976 62 E CB 0.000 29.623 29.700 -0.129 0.000 0.812 63 I N 1.476 121.631 120.570 -0.691 0.000 2.342 63 I HA 0.362 4.561 4.170 0.049 0.000 0.291 63 I C -0.160 175.561 176.117 -0.660 0.000 1.010 63 I CA -0.666 60.013 61.300 -1.035 0.000 1.308 63 I CB 0.643 37.547 38.000 -1.827 0.000 1.400 63 I HN 0.282 nan 8.210 nan 0.000 0.488 64 I N 5.985 126.394 120.570 -0.268 0.000 2.308 64 I HA 0.012 4.212 4.170 0.049 0.000 0.293 64 I C 0.220 176.277 176.117 -0.099 0.000 1.078 64 I CA 0.092 61.330 61.300 -0.103 0.000 1.292 64 I CB 0.355 38.372 38.000 0.029 0.000 1.423 64 I HN 0.725 nan 8.210 nan 0.000 0.493 65 W N 2.833 124.176 121.300 0.073 0.000 2.467 65 W HA -0.049 4.642 4.660 0.051 0.000 0.275 65 W C 1.207 177.772 176.519 0.078 0.000 1.239 65 W CA -0.125 57.257 57.345 0.062 0.000 1.266 65 W CB 0.066 29.529 29.460 0.005 0.000 1.112 65 W HN 0.347 nan 8.180 nan 0.000 0.576 66 E N 1.450 121.802 120.200 0.254 0.000 1.852 66 E HA 0.126 4.505 4.350 0.049 0.000 0.276 66 E C -0.156 176.530 176.600 0.143 0.000 1.163 66 E CA -0.034 56.469 56.400 0.172 0.000 1.117 66 E CB -0.449 29.327 29.700 0.127 0.000 1.124 66 E HN 0.035 nan 8.360 nan 0.000 0.458 67 S N 1.022 116.819 115.700 0.162 0.000 2.643 67 S HA 0.624 5.124 4.470 0.049 0.000 0.270 67 S C -1.304 173.374 174.600 0.129 0.000 1.166 67 S CA -1.119 57.169 58.200 0.147 0.000 0.815 67 S CB 1.012 64.351 63.200 0.231 0.000 1.139 67 S HN 0.175 nan 8.310 nan 0.000 0.472 68 L N 1.231 122.516 121.223 0.103 0.000 2.322 68 L HA 0.801 5.171 4.340 0.049 0.000 0.281 68 L C -0.741 176.164 176.870 0.057 0.000 1.014 68 L CA 0.088 54.957 54.840 0.048 0.000 0.815 68 L CB 1.962 44.051 42.059 0.051 0.000 1.247 68 L HN 0.838 nan 8.230 nan 0.000 0.421 69 S N 3.476 119.156 115.700 -0.033 0.000 2.454 69 S HA 0.761 5.261 4.470 0.049 0.000 0.306 69 S C -0.892 173.625 174.600 -0.139 0.000 1.100 69 S CA -0.604 57.554 58.200 -0.070 0.000 1.087 69 S CB 1.586 64.646 63.200 -0.232 0.000 1.019 69 S HN 0.586 nan 8.310 nan 0.000 0.480 70 V N 0.565 120.429 119.914 -0.084 0.000 2.555 70 V HA 0.814 4.964 4.120 0.049 0.000 0.302 70 V C -1.320 174.743 176.094 -0.051 0.000 1.038 70 V CA -0.813 61.436 62.300 -0.086 0.000 0.887 70 V CB 1.849 33.662 31.823 -0.016 0.000 0.991 70 V HN 0.668 nan 8.190 nan 0.000 0.434 71 D N 2.343 122.736 120.400 -0.012 0.000 2.645 71 D HA 0.630 5.300 4.640 0.049 0.000 0.228 71 D C -0.908 175.549 176.300 0.261 0.000 1.148 71 D CA -0.366 53.676 54.000 0.070 0.000 0.860 71 D CB 2.572 43.370 40.800 -0.003 0.000 1.548 71 D HN 0.622 nan 8.370 nan 0.000 0.460 72 V N -0.055 119.996 119.914 0.227 0.000 2.667 72 V HA 0.856 5.005 4.120 0.049 0.000 0.308 72 V C -0.200 175.902 176.094 0.014 0.000 1.048 72 V CA -0.351 62.044 62.300 0.159 0.000 0.928 72 V CB 1.823 33.684 31.823 0.064 0.000 1.004 72 V HN 0.638 nan 8.190 nan 0.000 0.444 73 G N 2.435 110.955 108.800 -0.467 0.000 2.609 73 G HA2 0.526 4.516 3.960 0.049 0.000 0.308 73 G HA3 0.526 4.516 3.960 0.049 0.000 0.308 73 G C 0.141 174.817 174.900 -0.372 0.000 1.369 73 G CA 0.325 44.970 45.100 -0.759 0.000 0.958 73 G HN 1.130 nan 8.290 nan 0.000 0.499 74 S N 1.408 116.987 115.700 -0.200 0.000 3.186 74 S HA 0.190 4.690 4.470 0.049 0.000 0.253 74 S C 1.264 175.812 174.600 -0.086 0.000 1.071 74 S CA 1.084 59.209 58.200 -0.125 0.000 0.796 74 S CB 0.138 63.293 63.200 -0.075 0.000 0.818 74 S HN 0.581 nan 8.310 nan 0.000 0.498 75 Q N 1.110 120.874 119.800 -0.059 0.000 1.885 75 Q HA -0.163 4.206 4.340 0.049 0.000 0.356 75 Q C 0.846 176.831 176.000 -0.026 0.000 0.719 75 Q CA 2.001 57.784 55.803 -0.034 0.000 0.957 75 Q CB -2.418 26.302 28.738 -0.031 0.000 2.506 75 Q HN 0.960 nan 8.270 nan 0.000 0.741 76 G N 2.558 111.344 108.800 -0.023 0.000 2.340 76 G HA2 0.341 4.330 3.960 0.049 0.000 0.245 76 G HA3 0.341 4.330 3.960 0.049 0.000 0.245 76 G C -0.163 174.727 174.900 -0.015 0.000 1.294 76 G CA 0.555 45.646 45.100 -0.015 0.000 0.896 76 G HN 0.386 nan 8.290 nan 0.000 0.522 77 N N 2.171 120.866 118.700 -0.008 0.000 2.576 77 N HA 0.445 5.214 4.740 0.049 0.000 0.269 77 N C -2.379 173.134 175.510 0.005 0.000 1.058 77 N CA -1.251 51.796 53.050 -0.006 0.000 0.860 77 N CB 1.499 39.981 38.487 -0.009 0.000 1.249 77 N HN 0.278 nan 8.380 nan 0.000 0.525 78 P HA 0.711 nan 4.420 nan 0.000 0.276 78 P C 0.077 177.377 177.300 -0.000 0.000 1.244 78 P CA -0.367 62.737 63.100 0.006 0.000 0.801 78 P CB 1.293 33.004 31.700 0.018 0.000 1.006 79 G N -0.461 108.334 108.800 -0.008 0.000 2.335 79 G HA2 0.261 4.250 3.960 0.049 0.000 0.291 79 G HA3 0.261 4.250 3.960 0.049 0.000 0.291 79 G C -1.250 173.637 174.900 -0.021 0.000 1.261 79 G CA -0.929 44.164 45.100 -0.012 0.000 0.871 79 G HN 0.487 nan 8.290 nan 0.000 0.491 80 I N 1.020 121.573 120.570 -0.028 0.000 2.648 80 I HA 0.361 4.561 4.170 0.049 0.000 0.284 80 I C 0.588 176.669 176.117 -0.060 0.000 1.153 80 I CA -0.050 61.227 61.300 -0.039 0.000 1.426 80 I CB 0.910 38.884 38.000 -0.043 0.000 1.381 80 I HN 0.500 nan 8.210 nan 0.000 0.571 81 V N 3.351 123.230 119.914 -0.057 0.000 2.789 81 V HA 0.773 4.923 4.120 0.049 0.000 0.311 81 V C -0.707 175.339 176.094 -0.081 0.000 1.073 81 V CA -0.621 61.638 62.300 -0.069 0.000 0.921 81 V CB 1.805 33.617 31.823 -0.019 0.000 1.009 81 V HN 0.899 nan 8.190 nan 0.000 0.426 82 E N 3.422 123.533 120.200 -0.148 0.000 2.456 82 E HA 0.809 5.189 4.350 0.049 0.000 0.276 82 E C -1.736 174.832 176.600 -0.054 0.000 0.981 82 E CA -0.998 55.306 56.400 -0.159 0.000 0.814 82 E CB 2.774 32.336 29.700 -0.230 0.000 1.382 82 E HN 1.124 nan 8.360 nan 0.000 0.459 83 Y N -1.405 118.909 120.300 0.023 0.000 2.656 83 Y HA 0.680 5.261 4.550 0.051 0.000 0.334 83 Y C -1.576 174.409 175.900 0.143 0.000 1.179 83 Y CA -1.122 57.062 58.100 0.141 0.000 1.050 83 Y CB 1.431 39.944 38.460 0.087 0.000 1.308 83 Y HN 0.886 nan 8.280 nan 0.000 0.456 84 K N 0.529 121.107 120.400 0.296 0.000 2.548 84 K HA 0.838 5.188 4.320 0.049 0.000 0.282 84 K C -1.392 174.947 176.600 -0.435 0.000 1.006 84 K CA -1.069 55.128 56.287 -0.150 0.000 0.892 84 K CB 2.168 34.518 32.500 -0.250 0.000 1.499 84 K HN 1.253 nan 8.250 nan 0.000 0.433 85 G N 0.810 108.896 108.800 -1.190 0.000 2.544 85 G HA2 0.559 4.548 3.960 0.049 0.000 0.313 85 G HA3 0.559 4.548 3.960 0.049 0.000 0.313 85 G C -0.855 173.533 174.900 -0.853 0.000 1.316 85 G CA -0.702 43.612 45.100 -1.311 0.000 0.944 85 G HN 0.666 nan 8.290 nan 0.000 0.489 86 V N -0.121 119.496 119.914 -0.496 0.000 2.823 86 V HA 0.617 4.767 4.120 0.049 0.000 0.312 86 V C -0.350 175.618 176.094 -0.210 0.000 1.072 86 V CA -1.359 60.741 62.300 -0.335 0.000 0.937 86 V CB 2.142 33.795 31.823 -0.283 0.000 1.013 86 V HN 0.621 nan 8.190 nan 0.000 0.430 87 D N 2.507 122.825 120.400 -0.137 0.000 2.434 87 D HA 0.051 4.721 4.640 0.049 0.000 0.252 87 D C 1.247 177.528 176.300 -0.032 0.000 1.185 87 D CA 0.713 54.686 54.000 -0.046 0.000 0.886 87 D CB 1.794 42.584 40.800 -0.017 0.000 1.148 87 D HN 0.788 nan 8.370 nan 0.000 0.483 88 T N 4.042 118.610 114.554 0.023 0.000 2.737 88 T HA -0.208 4.172 4.350 0.049 0.000 0.269 88 T C 1.715 176.508 174.700 0.155 0.000 1.040 88 T CA 1.267 63.404 62.100 0.062 0.000 1.142 88 T CB 0.139 69.093 68.868 0.143 0.000 0.861 88 T HN 0.492 nan 8.240 nan 0.000 0.456 89 K N 0.444 120.940 120.400 0.161 0.000 2.029 89 K HA -0.070 4.279 4.320 0.049 0.000 0.205 89 K C 2.552 179.151 176.600 -0.001 0.000 1.042 89 K CA 1.619 57.967 56.287 0.100 0.000 0.949 89 K CB -0.179 32.378 32.500 0.096 0.000 0.740 89 K HN 0.447 nan 8.250 nan 0.000 0.442 90 T N -3.352 111.196 114.554 -0.009 0.000 3.067 90 T HA 0.178 4.558 4.350 0.049 0.000 0.257 90 T C 1.397 176.065 174.700 -0.054 0.000 1.105 90 T CA 0.747 62.826 62.100 -0.035 0.000 1.104 90 T CB 0.258 69.111 68.868 -0.025 0.000 0.925 90 T HN 0.475 nan 8.240 nan 0.000 0.498 91 G N 1.531 110.291 108.800 -0.066 0.000 2.184 91 G HA2 -0.319 3.671 3.960 0.049 0.000 0.264 91 G HA3 -0.319 3.671 3.960 0.049 0.000 0.264 91 G C -0.096 174.734 174.900 -0.116 0.000 0.975 91 G CA 0.349 45.387 45.100 -0.102 0.000 0.642 91 G HN 0.916 nan 8.290 nan 0.000 0.536 92 E N 0.576 120.722 120.200 -0.090 0.000 2.529 92 E HA 0.246 4.626 4.350 0.049 0.000 0.259 92 E C 0.487 177.003 176.600 -0.139 0.000 0.966 92 E CA -0.124 56.222 56.400 -0.089 0.000 0.937 92 E CB 0.421 30.089 29.700 -0.052 0.000 0.923 92 E HN 0.224 nan 8.360 nan 0.000 0.468 93 V N 7.196 127.019 119.914 -0.152 0.000 2.405 93 V HA -0.032 4.117 4.120 0.049 0.000 0.264 93 V C 1.004 176.979 176.094 -0.198 0.000 1.048 93 V CA -0.357 61.813 62.300 -0.217 0.000 0.966 93 V CB 0.948 32.655 31.823 -0.194 0.000 1.015 93 V HN 0.730 nan 8.190 nan 0.000 0.477 94 L N 5.665 126.695 121.223 -0.321 0.000 2.354 94 L HA 0.388 4.758 4.340 0.049 0.000 0.212 94 L C 0.295 177.060 176.870 -0.175 0.000 1.091 94 L CA 1.285 55.974 54.840 -0.252 0.000 0.828 94 L CB -0.676 41.121 42.059 -0.437 0.000 0.973 94 L HN 0.756 nan 8.230 nan 0.000 0.461 95 F N -2.603 117.165 119.950 -0.304 0.000 2.719 95 F HA 0.702 5.258 4.527 0.048 0.000 0.309 95 F C -0.704 174.943 175.800 -0.255 0.000 1.138 95 F CA -1.421 56.424 58.000 -0.259 0.000 0.943 95 F CB 1.466 40.242 39.000 -0.373 0.000 1.304 95 F HN -0.136 nan 8.300 nan 0.000 0.445 96 E N 1.012 121.210 120.200 -0.003 0.000 2.375 96 E HA 0.571 4.951 4.350 0.049 0.000 0.280 96 E C -1.983 174.512 176.600 -0.175 0.000 0.972 96 E CA -1.009 55.310 56.400 -0.135 0.000 0.782 96 E CB 2.193 31.820 29.700 -0.122 0.000 1.229 96 E HN 0.758 nan 8.360 nan 0.000 0.439 97 R N 2.302 122.539 120.500 -0.440 0.000 2.387 97 R HA 0.247 4.616 4.340 0.049 0.000 0.314 97 R C -0.862 175.265 176.300 -0.287 0.000 0.958 97 R CA -0.568 55.245 56.100 -0.479 0.000 0.846 97 R CB 0.871 30.477 30.300 -1.157 0.000 1.147 97 R HN 0.603 nan 8.270 nan 0.000 0.447 98 E N 4.543 124.650 120.200 -0.155 0.000 2.392 98 E HA 0.290 4.670 4.350 0.049 0.000 0.256 98 E C -2.002 174.539 176.600 -0.098 0.000 1.145 98 E CA -1.936 54.406 56.400 -0.097 0.000 0.929 98 E CB 0.064 29.731 29.700 -0.054 0.000 0.998 98 E HN 0.345 nan 8.360 nan 0.000 0.442 99 P HA -0.028 nan 4.420 nan 0.000 0.261 99 P C -0.786 176.487 177.300 -0.044 0.000 1.173 99 P CA 0.691 63.750 63.100 -0.069 0.000 0.760 99 P CB 0.253 31.919 31.700 -0.055 0.000 0.783 100 I N 6.524 127.074 120.570 -0.032 0.000 2.336 100 I HA 0.193 4.392 4.170 0.049 0.000 0.292 100 I C -1.418 174.693 176.117 -0.009 0.000 0.991 100 I CA -2.314 58.981 61.300 -0.007 0.000 1.227 100 I CB 1.971 39.980 38.000 0.014 0.000 1.366 100 I HN 0.257 nan 8.210 nan 0.000 0.466 101 P HA -0.030 nan 4.420 nan 0.000 0.218 101 P C -0.144 177.156 177.300 -0.000 0.000 1.149 101 P CA 1.317 64.416 63.100 -0.002 0.000 0.817 101 P CB 0.276 31.980 31.700 0.006 0.000 0.785 102 I N -1.138 119.436 120.570 0.006 0.000 2.478 102 I HA 0.560 4.759 4.170 0.049 0.000 0.287 102 I C 0.507 176.619 176.117 -0.009 0.000 1.042 102 I CA -0.344 60.959 61.300 0.005 0.000 1.067 102 I CB 1.408 39.421 38.000 0.022 0.000 1.233 102 I HN -0.055 nan 8.210 nan 0.000 0.431 103 G N 3.934 112.722 108.800 -0.020 0.000 2.619 103 G HA2 0.701 4.691 3.960 0.049 0.000 0.305 103 G HA3 0.701 4.691 3.960 0.049 0.000 0.305 103 G C -1.038 173.841 174.900 -0.035 0.000 1.330 103 G CA -0.303 44.768 45.100 -0.048 0.000 0.789 103 G HN 0.575 nan 8.290 nan 0.000 0.487 104 T N -2.158 112.372 114.554 -0.040 0.000 2.942 104 T HA 0.432 4.812 4.350 0.049 0.000 0.289 104 T C 1.346 176.040 174.700 -0.009 0.000 1.044 104 T CA 0.029 62.121 62.100 -0.014 0.000 1.023 104 T CB 1.791 70.664 68.868 0.007 0.000 1.123 104 T HN 0.603 nan 8.240 nan 0.000 0.512 105 N N 2.233 120.923 118.700 -0.016 0.000 2.061 105 N HA -0.206 4.564 4.740 0.049 0.000 0.193 105 N C 1.191 176.683 175.510 -0.031 0.000 1.030 105 N CA 1.655 54.690 53.050 -0.025 0.000 0.856 105 N CB -1.130 37.334 38.487 -0.038 0.000 1.023 105 N HN 0.584 nan 8.380 nan 0.000 0.424 106 N N 0.423 119.088 118.700 -0.058 0.000 2.142 106 N HA 0.013 4.783 4.740 0.049 0.000 0.186 106 N C 1.797 177.338 175.510 0.053 0.000 1.023 106 N CA 0.984 53.934 53.050 -0.166 0.000 0.852 106 N CB -0.288 37.967 38.487 -0.387 0.000 0.998 106 N HN 0.362 nan 8.380 nan 0.000 0.424 107 M N 0.011 119.706 119.600 0.157 0.000 2.117 107 M HA -0.050 4.459 4.480 0.049 0.000 0.262 107 M C 2.207 178.600 176.300 0.156 0.000 1.065 107 M CA 1.642 57.045 55.300 0.171 0.000 1.114 107 M CB -0.570 31.985 32.600 -0.076 0.000 1.361 107 M HN 0.168 nan 8.290 nan 0.000 0.408 108 G N -0.314 108.536 108.800 0.084 0.000 2.418 108 G HA2 -0.242 3.747 3.960 0.049 0.000 0.217 108 G HA3 -0.242 3.747 3.960 0.049 0.000 0.217 108 G C 1.365 176.271 174.900 0.010 0.000 1.158 108 G CA 1.118 46.276 45.100 0.097 0.000 0.771 108 G HN 0.388 nan 8.290 nan 0.000 0.545 109 E N -0.128 120.086 120.200 0.022 0.000 2.152 109 E HA -0.024 4.355 4.350 0.049 0.000 0.192 109 E C 1.914 178.509 176.600 -0.009 0.000 0.983 109 E CA 0.315 56.701 56.400 -0.022 0.000 0.818 109 E CB -0.444 29.242 29.700 -0.023 0.000 0.758 109 E HN 0.355 nan 8.360 nan 0.000 0.467 110 F N 0.676 120.596 119.950 -0.050 0.000 2.102 110 F HA -0.132 4.433 4.527 0.062 0.000 0.298 110 F C 1.707 177.457 175.800 -0.084 0.000 1.105 110 F CA 1.470 59.486 58.000 0.026 0.000 1.239 110 F CB -0.215 38.936 39.000 0.252 0.000 0.991 110 F HN 0.029 nan 8.300 nan 0.000 0.474 111 L N -0.021 121.132 121.223 -0.116 0.000 2.083 111 L HA -0.213 4.157 4.340 0.049 0.000 0.209 111 L C 2.822 179.269 176.870 -0.707 0.000 1.083 111 L CA 1.168 55.792 54.840 -0.361 0.000 0.752 111 L CB -1.321 40.626 42.059 -0.187 0.000 0.899 111 L HN 0.293 nan 8.230 nan 0.000 0.433 112 A N 0.520 122.803 122.820 -0.895 0.000 1.877 112 A HA -0.176 4.174 4.320 0.049 0.000 0.216 112 A C 2.195 179.582 177.584 -0.330 0.000 1.186 112 A CA 1.498 53.023 52.037 -0.854 0.000 0.620 112 A CB -0.622 18.127 19.000 -0.418 0.000 0.822 112 A HN 0.340 nan 8.150 nan 0.000 0.443 113 I N -0.399 120.002 120.570 -0.282 0.000 2.163 113 I HA -0.228 3.971 4.170 0.049 0.000 0.243 113 I C 2.321 178.242 176.117 -0.326 0.000 1.085 113 I CA 1.341 62.508 61.300 -0.222 0.000 1.347 113 I CB -0.444 37.454 38.000 -0.169 0.000 1.044 113 I HN 0.151 nan 8.210 nan 0.000 0.408 114 V N 0.146 119.774 119.914 -0.477 0.000 2.427 114 V HA -0.318 3.832 4.120 0.049 0.000 0.248 114 V C 2.434 178.200 176.094 -0.546 0.000 1.051 114 V CA 2.153 64.128 62.300 -0.541 0.000 1.048 114 V CB -0.988 30.478 31.823 -0.595 0.000 0.666 114 V HN 0.496 nan 8.190 nan 0.000 0.456 115 H N 0.300 119.030 119.070 -0.568 0.000 2.387 115 H HA -0.145 4.440 4.556 0.048 0.000 0.299 115 H C 2.277 177.194 175.328 -0.685 0.000 1.099 115 H CA 1.394 57.070 56.048 -0.621 0.000 1.315 115 H CB -0.181 29.274 29.762 -0.511 0.000 1.380 115 H HN 0.444 nan 8.280 nan 0.000 0.513 116 G N 0.390 109.027 108.800 -0.272 0.000 2.422 116 G HA2 -0.217 3.773 3.960 0.049 0.000 0.218 116 G HA3 -0.217 3.773 3.960 0.049 0.000 0.218 116 G C 1.691 176.541 174.900 -0.083 0.000 1.146 116 G CA 0.773 45.834 45.100 -0.064 0.000 0.769 116 G HN 0.334 nan 8.290 nan 0.000 0.547 117 L N -0.298 120.770 121.223 -0.258 0.000 2.017 117 L HA -0.071 4.299 4.340 0.049 0.000 0.208 117 L C 3.206 179.885 176.870 -0.317 0.000 1.073 117 L CA 1.184 55.840 54.840 -0.306 0.000 0.745 117 L CB -0.327 41.420 42.059 -0.520 0.000 0.894 117 L HN 0.158 nan 8.230 nan 0.000 0.432 118 R N -1.225 118.913 120.500 -0.603 0.000 2.092 118 R HA -0.210 4.160 4.340 0.049 0.000 0.231 118 R C 2.290 178.445 176.300 -0.241 0.000 1.119 118 R CA 1.681 57.421 56.100 -0.601 0.000 0.970 118 R CB -0.554 29.200 30.300 -0.910 0.000 0.864 118 R HN 0.306 nan 8.270 nan 0.000 0.440 119 Y N 1.420 121.549 120.300 -0.286 0.000 2.145 119 Y HA -0.180 4.400 4.550 0.049 0.000 0.286 119 Y C 1.898 177.772 175.900 -0.043 0.000 1.145 119 Y CA 1.510 59.526 58.100 -0.140 0.000 1.148 119 Y CB -0.104 38.277 38.460 -0.133 0.000 0.981 119 Y HN -0.067 nan 8.280 nan 0.000 0.507 120 L N 0.304 121.604 121.223 0.129 0.000 2.072 120 L HA -0.163 4.207 4.340 0.049 0.000 0.205 120 L C 2.582 179.455 176.870 0.006 0.000 1.079 120 L CA 1.639 56.526 54.840 0.078 0.000 0.752 120 L CB -0.588 41.565 42.059 0.157 0.000 0.906 120 L HN 0.145 nan 8.230 nan 0.000 0.436 121 K N 0.738 121.159 120.400 0.035 0.000 2.074 121 K HA -0.256 4.093 4.320 0.049 0.000 0.209 121 K C 1.886 178.499 176.600 0.021 0.000 1.048 121 K CA 1.805 58.139 56.287 0.077 0.000 0.926 121 K CB -0.018 32.588 32.500 0.177 0.000 0.713 121 K HN 0.292 nan 8.250 nan 0.000 0.444 122 E N -0.205 119.966 120.200 -0.049 0.000 2.153 122 E HA -0.152 4.227 4.350 0.049 0.000 0.194 122 E C 1.816 178.360 176.600 -0.094 0.000 0.988 122 E CA 1.001 57.357 56.400 -0.073 0.000 0.811 122 E CB 0.127 29.742 29.700 -0.141 0.000 0.746 122 E HN 0.219 nan 8.360 nan 0.000 0.466 123 R N 0.393 120.805 120.500 -0.146 0.000 2.317 123 R HA 0.095 4.465 4.340 0.049 0.000 0.208 123 R C -0.146 176.119 176.300 -0.057 0.000 0.914 123 R CA -0.006 56.008 56.100 -0.142 0.000 1.060 123 R CB 0.275 30.425 30.300 -0.249 0.000 1.015 123 R HN 0.099 nan 8.270 nan 0.000 0.498 124 N N 0.417 119.104 118.700 -0.022 0.000 2.721 124 N HA -0.196 4.574 4.740 0.049 0.000 0.249 124 N C -0.788 174.735 175.510 0.022 0.000 1.072 124 N CA 1.159 54.217 53.050 0.013 0.000 0.710 124 N CB -1.147 37.347 38.487 0.012 0.000 0.993 124 N HN 0.136 nan 8.380 nan 0.000 0.547 125 S N -0.431 115.285 115.700 0.026 0.000 2.554 125 S HA 0.335 4.835 4.470 0.049 0.000 0.278 125 S C 1.336 175.974 174.600 0.064 0.000 1.242 125 S CA -0.589 57.639 58.200 0.047 0.000 1.051 125 S CB 1.058 64.296 63.200 0.063 0.000 0.986 125 S HN 0.196 nan 8.310 nan 0.000 0.502 126 R N 2.347 122.883 120.500 0.060 0.000 2.310 126 R HA 0.118 4.487 4.340 0.049 0.000 0.202 126 R C 0.062 176.399 176.300 0.062 0.000 0.933 126 R CA 0.127 56.264 56.100 0.061 0.000 1.054 126 R CB 0.001 30.331 30.300 0.049 0.000 0.985 126 R HN 0.523 nan 8.270 nan 0.000 0.489 127 K N 2.585 123.028 120.400 0.072 0.000 2.448 127 K HA 0.067 4.416 4.320 0.049 0.000 0.278 127 K C -2.170 174.457 176.600 0.046 0.000 1.009 127 K CA -1.200 55.127 56.287 0.067 0.000 0.995 127 K CB 0.262 32.817 32.500 0.091 0.000 0.917 127 K HN -0.061 nan 8.250 nan 0.000 0.481 128 P HA 0.206 nan 4.420 nan 0.000 0.276 128 P C -0.459 176.791 177.300 -0.083 0.000 1.252 128 P CA -0.237 62.823 63.100 -0.066 0.000 0.802 128 P CB 0.717 32.310 31.700 -0.179 0.000 1.035 129 I N 1.089 121.599 120.570 -0.102 0.000 2.412 129 I HA 0.288 4.487 4.170 0.049 0.000 0.296 129 I C -0.095 175.935 176.117 -0.146 0.000 0.987 129 I CA -0.811 60.451 61.300 -0.062 0.000 1.180 129 I CB 0.795 38.783 38.000 -0.020 0.000 1.340 129 I HN 0.272 nan 8.210 nan 0.000 0.455 130 Y N 3.801 124.147 120.300 0.077 0.000 2.361 130 Y HA 0.493 5.072 4.550 0.048 0.000 0.332 130 Y C 0.403 176.352 175.900 0.081 0.000 1.101 130 Y CA -0.127 58.061 58.100 0.147 0.000 1.137 130 Y CB 2.018 40.637 38.460 0.264 0.000 1.207 130 Y HN 0.452 nan 8.280 nan 0.000 0.463 131 S N 1.274 117.162 115.700 0.312 0.000 2.546 131 S HA 0.238 4.737 4.470 0.049 0.000 0.274 131 S C -0.248 174.492 174.600 0.235 0.000 1.121 131 S CA -0.966 57.340 58.200 0.176 0.000 0.887 131 S CB 0.604 63.859 63.200 0.092 0.000 1.094 131 S HN 0.772 nan 8.310 nan 0.000 0.474 132 N N 1.773 120.572 118.700 0.166 0.000 2.314 132 N HA 0.109 4.879 4.740 0.049 0.000 0.200 132 N C -0.117 175.437 175.510 0.073 0.000 1.135 132 N CA -0.141 53.014 53.050 0.174 0.000 0.835 132 N CB 0.461 39.052 38.487 0.173 0.000 0.989 132 N HN 0.230 nan 8.380 nan 0.000 0.478 133 S N 0.213 115.935 115.700 0.038 0.000 2.461 133 S HA 0.173 4.673 4.470 0.049 0.000 0.322 133 S C 0.857 175.429 174.600 -0.047 0.000 1.063 133 S CA -0.625 57.556 58.200 -0.031 0.000 1.120 133 S CB 1.143 64.302 63.200 -0.069 0.000 0.968 133 S HN 0.230 nan 8.310 nan 0.000 0.467 134 Q N 3.778 123.545 119.800 -0.054 0.000 2.096 134 Q HA -0.092 4.278 4.340 0.049 0.000 0.204 134 Q C 1.712 177.643 176.000 -0.115 0.000 0.982 134 Q CA 2.615 58.386 55.803 -0.054 0.000 0.850 134 Q CB -0.692 28.016 28.738 -0.049 0.000 0.901 134 Q HN 0.780 nan 8.270 nan 0.000 0.422 135 T N -0.015 114.404 114.554 -0.224 0.000 2.674 135 T HA -0.111 4.268 4.350 0.049 0.000 0.265 135 T C 1.674 176.001 174.700 -0.622 0.000 1.039 135 T CA 1.521 63.336 62.100 -0.474 0.000 1.150 135 T CB -0.609 67.886 68.868 -0.621 0.000 0.864 135 T HN 0.479 nan 8.240 nan 0.000 0.427 136 A N 0.702 123.269 122.820 -0.422 0.000 1.969 136 A HA 0.049 4.399 4.320 0.049 0.000 0.218 136 A C 2.246 179.872 177.584 0.069 0.000 1.169 136 A CA 0.964 52.908 52.037 -0.155 0.000 0.635 136 A CB -0.712 18.257 19.000 -0.052 0.000 0.810 136 A HN 0.538 nan 8.150 nan 0.000 0.445 137 I N -0.537 120.044 120.570 0.019 0.000 2.179 137 I HA -0.256 3.943 4.170 0.049 0.000 0.242 137 I C 2.518 178.721 176.117 0.144 0.000 1.088 137 I CA 1.841 63.192 61.300 0.086 0.000 1.357 137 I CB -0.221 37.816 38.000 0.063 0.000 1.051 137 I HN 0.338 nan 8.210 nan 0.000 0.409 138 K N 0.269 120.733 120.400 0.106 0.000 2.097 138 K HA -0.207 4.143 4.320 0.049 0.000 0.205 138 K C 2.114 178.929 176.600 0.358 0.000 1.050 138 K CA 1.433 57.828 56.287 0.179 0.000 0.938 138 K CB -0.116 32.460 32.500 0.128 0.000 0.718 138 K HN 0.207 nan 8.250 nan 0.000 0.442 139 W N 0.703 122.094 121.300 0.152 0.000 2.363 139 W HA -0.117 4.550 4.660 0.012 0.000 0.296 139 W C 2.025 178.769 176.519 0.375 0.000 1.212 139 W CA 0.352 57.803 57.345 0.177 0.000 1.260 139 W CB -0.971 28.547 29.460 0.096 0.000 1.131 139 W HN -0.102 nan 8.180 nan 0.000 0.530 140 V N 1.053 121.346 119.914 0.632 0.000 2.307 140 V HA -0.299 3.851 4.120 0.049 0.000 0.245 140 V C 2.523 178.828 176.094 0.351 0.000 1.045 140 V CA 1.859 64.422 62.300 0.438 0.000 1.024 140 V CB -0.778 31.154 31.823 0.182 0.000 0.651 140 V HN 0.015 nan 8.190 nan 0.000 0.449 141 K N 0.193 120.769 120.400 0.293 0.000 2.044 141 K HA -0.212 4.138 4.320 0.049 0.000 0.210 141 K C 1.678 178.406 176.600 0.214 0.000 1.049 141 K CA 1.753 58.181 56.287 0.234 0.000 0.927 141 K CB -0.792 31.816 32.500 0.179 0.000 0.713 141 K HN 0.458 nan 8.250 nan 0.000 0.443 142 D N 0.820 121.358 120.400 0.230 0.000 2.371 142 D HA -0.034 4.636 4.640 0.049 0.000 0.221 142 D C 0.102 176.504 176.300 0.170 0.000 0.986 142 D CA 0.277 54.383 54.000 0.177 0.000 0.899 142 D CB -0.011 40.886 40.800 0.163 0.000 0.902 142 D HN 0.210 nan 8.370 nan 0.000 0.530 143 K N -0.778 119.772 120.400 0.250 0.000 3.069 143 K HA -0.258 4.092 4.320 0.049 0.000 0.267 143 K C 0.037 176.756 176.600 0.198 0.000 1.082 143 K CA 0.566 57.014 56.287 0.267 0.000 0.782 143 K CB -1.202 31.414 32.500 0.194 0.000 1.230 143 K HN 0.079 nan 8.250 nan 0.000 0.488 144 K N 0.240 120.714 120.400 0.123 0.000 2.588 144 K HA 0.495 4.845 4.320 0.049 0.000 0.250 144 K C -1.491 174.800 176.600 -0.515 0.000 0.972 144 K CA -0.103 56.110 56.287 -0.123 0.000 0.821 144 K CB 1.778 34.214 32.500 -0.107 0.000 1.249 144 K HN 0.174 nan 8.250 nan 0.000 0.442 145 A N 4.497 126.798 122.820 -0.865 0.000 2.391 145 A HA 0.261 4.611 4.320 0.049 0.000 0.316 145 A C -0.191 176.417 177.584 -1.628 0.000 1.381 145 A CA -0.334 50.656 52.037 -1.745 0.000 0.998 145 A CB 0.005 18.006 19.000 -1.665 0.000 1.147 145 A HN 0.675 nan 8.150 nan 0.000 0.545 146 K N 2.888 122.019 120.400 -2.116 0.000 3.006 146 K HA 0.153 4.503 4.320 0.049 0.000 0.262 146 K C 0.218 176.553 176.600 -0.442 0.000 1.289 146 K CA 0.011 55.802 56.287 -0.826 0.000 1.245 146 K CB -0.146 32.138 32.500 -0.360 0.000 1.614 146 K HN 0.622 nan 8.250 nan 0.000 0.322 147 S N 0.106 115.535 115.700 -0.452 0.000 2.565 147 S HA 0.041 4.540 4.470 0.049 0.000 0.274 147 S C 1.285 175.991 174.600 0.177 0.000 1.309 147 S CA -0.453 57.749 58.200 0.004 0.000 1.043 147 S CB 1.179 64.303 63.200 -0.126 0.000 0.939 147 S HN 0.563 nan 8.310 nan 0.000 0.504 148 T N 3.005 117.670 114.554 0.184 0.000 3.129 148 T HA 0.138 4.518 4.350 0.049 0.000 0.251 148 T C 0.600 175.424 174.700 0.207 0.000 1.117 148 T CA -0.234 61.965 62.100 0.165 0.000 1.034 148 T CB -0.362 68.578 68.868 0.121 0.000 0.968 148 T HN 0.416 nan 8.240 nan 0.000 0.526 149 L N 3.115 124.501 121.223 0.272 0.000 2.534 149 L HA 0.303 4.673 4.340 0.049 0.000 0.271 149 L C 0.454 177.581 176.870 0.428 0.000 1.178 149 L CA -0.252 54.757 54.840 0.282 0.000 0.907 149 L CB 0.352 42.505 42.059 0.156 0.000 1.164 149 L HN 0.141 nan 8.230 nan 0.000 0.482 150 V N 7.432 127.496 119.914 0.249 0.000 2.843 150 V HA -0.019 4.131 4.120 0.049 0.000 0.305 150 V C 0.707 176.934 176.094 0.221 0.000 1.120 150 V CA 0.161 62.562 62.300 0.169 0.000 1.254 150 V CB 0.076 31.958 31.823 0.098 0.000 0.901 150 V HN 0.827 nan 8.190 nan 0.000 0.503 151 R N 5.551 126.042 120.500 -0.016 0.000 2.205 151 R HA 0.364 4.733 4.340 0.049 0.000 0.342 151 R C -0.328 175.962 176.300 -0.016 0.000 1.058 151 R CA -0.241 55.786 56.100 -0.121 0.000 0.904 151 R CB 0.269 30.308 30.300 -0.436 0.000 1.089 151 R HN 0.969 nan 8.270 nan 0.000 0.471 152 N N 0.081 118.820 118.700 0.065 0.000 3.387 152 N HA 0.027 4.796 4.740 0.049 0.000 0.322 152 N C 0.397 175.943 175.510 0.062 0.000 1.588 152 N CA -0.850 52.226 53.050 0.044 0.000 0.778 152 N CB 0.296 38.809 38.487 0.043 0.000 1.883 152 N HN 0.149 nan 8.380 nan 0.000 0.628 153 E N -0.453 119.775 120.200 0.046 0.000 2.110 153 E HA -0.109 4.271 4.350 0.049 0.000 0.193 153 E C 0.714 177.350 176.600 0.060 0.000 0.988 153 E CA 1.526 57.953 56.400 0.046 0.000 0.804 153 E CB -0.016 29.703 29.700 0.032 0.000 0.745 153 E HN 0.637 nan 8.360 nan 0.000 0.458 154 E N -1.056 119.181 120.200 0.062 0.000 2.285 154 E HA -0.054 4.326 4.350 0.049 0.000 0.194 154 E C 1.552 178.203 176.600 0.085 0.000 0.997 154 E CA 1.428 57.865 56.400 0.062 0.000 0.845 154 E CB 0.091 29.821 29.700 0.050 0.000 0.782 154 E HN 0.362 nan 8.360 nan 0.000 0.491 155 T N -2.834 111.797 114.554 0.129 0.000 3.105 155 T HA 0.436 4.816 4.350 0.049 0.000 0.253 155 T C 1.723 176.572 174.700 0.247 0.000 1.047 155 T CA 0.214 62.425 62.100 0.185 0.000 0.944 155 T CB 0.434 69.479 68.868 0.295 0.000 1.016 155 T HN 0.093 nan 8.240 nan 0.000 0.544 156 A N 1.653 124.580 122.820 0.177 0.000 1.933 156 A HA 0.102 4.452 4.320 0.049 0.000 0.218 156 A C 2.133 179.820 177.584 0.171 0.000 1.175 156 A CA 1.444 53.587 52.037 0.176 0.000 0.628 156 A CB -0.699 18.363 19.000 0.104 0.000 0.814 156 A HN 0.511 nan 8.150 nan 0.000 0.444 157 L N -0.634 120.661 121.223 0.120 0.000 2.023 157 L HA -0.014 4.356 4.340 0.049 0.000 0.205 157 L C 2.177 179.107 176.870 0.099 0.000 1.073 157 L CA 2.075 56.973 54.840 0.096 0.000 0.745 157 L CB -0.587 41.511 42.059 0.065 0.000 0.900 157 L HN 0.334 nan 8.230 nan 0.000 0.435 158 I N -1.402 119.205 120.570 0.062 0.000 2.286 158 I HA -0.268 3.932 4.170 0.049 0.000 0.248 158 I C 1.982 178.089 176.117 -0.016 0.000 1.115 158 I CA 1.516 62.810 61.300 -0.010 0.000 1.392 158 I CB -0.250 37.682 38.000 -0.113 0.000 1.065 158 I HN 0.370 nan 8.210 nan 0.000 0.418 159 W N 0.861 122.191 121.300 0.049 0.000 2.436 159 W HA -0.132 4.547 4.660 0.032 0.000 0.284 159 W C 2.671 179.216 176.519 0.043 0.000 1.225 159 W CA 1.198 58.563 57.345 0.033 0.000 1.271 159 W CB -0.136 29.331 29.460 0.012 0.000 1.114 159 W HN 0.005 nan 8.180 nan 0.000 0.559 160 K N 0.605 121.175 120.400 0.282 0.000 2.026 160 K HA -0.194 4.155 4.320 0.049 0.000 0.208 160 K C 1.814 178.517 176.600 0.171 0.000 1.048 160 K CA 1.518 57.919 56.287 0.190 0.000 0.929 160 K CB -0.521 32.059 32.500 0.132 0.000 0.713 160 K HN 0.153 nan 8.250 nan 0.000 0.439 161 L N 0.522 121.832 121.223 0.146 0.000 2.046 161 L HA -0.188 4.182 4.340 0.049 0.000 0.208 161 L C 2.422 179.394 176.870 0.170 0.000 1.077 161 L CA 0.894 55.812 54.840 0.129 0.000 0.747 161 L CB -0.445 41.683 42.059 0.115 0.000 0.896 161 L HN 0.052 nan 8.230 nan 0.000 0.432 162 V N -0.150 119.875 119.914 0.184 0.000 2.261 162 V HA -0.299 3.850 4.120 0.049 0.000 0.246 162 V C 2.170 178.447 176.094 0.305 0.000 1.047 162 V CA 1.997 64.449 62.300 0.254 0.000 1.015 162 V CB -0.533 31.298 31.823 0.014 0.000 0.642 162 V HN 0.428 nan 8.190 nan 0.000 0.446 163 D N -0.120 120.454 120.400 0.291 0.000 2.123 163 D HA -0.185 4.485 4.640 0.049 0.000 0.196 163 D C 2.226 178.652 176.300 0.210 0.000 0.992 163 D CA 1.454 55.598 54.000 0.239 0.000 0.833 163 D CB -0.188 40.731 40.800 0.198 0.000 0.954 163 D HN 0.570 nan 8.370 nan 0.000 0.455 164 E N 0.132 120.448 120.200 0.193 0.000 2.152 164 E HA -0.010 4.370 4.350 0.049 0.000 0.192 164 E C 2.040 178.769 176.600 0.214 0.000 0.983 164 E CA 0.671 57.176 56.400 0.175 0.000 0.818 164 E CB 0.063 29.841 29.700 0.131 0.000 0.758 164 E HN 0.190 nan 8.360 nan 0.000 0.467 165 A N 1.451 124.403 122.820 0.220 0.000 1.897 165 A HA -0.208 4.142 4.320 0.049 0.000 0.215 165 A C 1.889 179.668 177.584 0.324 0.000 1.181 165 A CA 1.222 53.377 52.037 0.196 0.000 0.620 165 A CB -0.312 18.741 19.000 0.087 0.000 0.821 165 A HN 0.129 nan 8.150 nan 0.000 0.443 166 E N -0.588 119.853 120.200 0.402 0.000 2.058 166 E HA -0.263 4.117 4.350 0.049 0.000 0.194 166 E C 2.043 178.803 176.600 0.268 0.000 0.997 166 E CA 1.447 58.064 56.400 0.361 0.000 0.801 166 E CB -0.140 29.723 29.700 0.271 0.000 0.746 166 E HN 0.679 nan 8.360 nan 0.000 0.450 167 E N 0.482 120.821 120.200 0.232 0.000 2.085 167 E HA -0.218 4.162 4.350 0.049 0.000 0.194 167 E C 1.589 178.323 176.600 0.224 0.000 0.994 167 E CA 1.331 57.842 56.400 0.184 0.000 0.801 167 E CB -0.394 29.401 29.700 0.159 0.000 0.743 167 E HN 0.381 nan 8.360 nan 0.000 0.453 168 W N 0.629 122.011 121.300 0.136 0.000 2.335 168 W HA -0.187 4.500 4.660 0.046 0.000 0.311 168 W C 1.857 178.529 176.519 0.254 0.000 1.213 168 W CA 2.049 59.494 57.345 0.167 0.000 1.274 168 W CB -0.356 29.080 29.460 -0.039 0.000 1.148 168 W HN 0.125 nan 8.180 nan 0.000 0.498 169 L N 0.211 121.661 121.223 0.378 0.000 2.083 169 L HA -0.241 4.128 4.340 0.049 0.000 0.209 169 L C 1.798 178.736 176.870 0.113 0.000 1.083 169 L CA 1.858 56.873 54.840 0.291 0.000 0.752 169 L CB -0.945 41.325 42.059 0.351 0.000 0.899 169 L HN 0.074 nan 8.230 nan 0.000 0.433 170 N N -1.315 117.442 118.700 0.095 0.000 2.512 170 N HA -0.104 4.666 4.740 0.049 0.000 0.183 170 N C 1.104 176.574 175.510 -0.066 0.000 1.073 170 N CA 1.291 54.358 53.050 0.029 0.000 0.911 170 N CB 0.223 38.738 38.487 0.048 0.000 0.964 170 N HN 0.376 nan 8.380 nan 0.000 0.447 171 T N -3.696 110.770 114.554 -0.147 0.000 3.111 171 T HA 0.240 4.620 4.350 0.049 0.000 0.284 171 T C -0.328 173.951 174.700 -0.701 0.000 0.983 171 T CA -0.374 61.528 62.100 -0.331 0.000 0.900 171 T CB 0.010 68.699 68.868 -0.299 0.000 1.132 171 T HN 0.003 nan 8.240 nan 0.000 0.531 172 H N 1.271 120.039 119.070 -0.504 0.000 2.895 172 H HA 0.655 5.241 4.556 0.049 0.000 0.373 172 H C -0.103 175.039 175.328 -0.311 0.000 1.174 172 H CA -0.585 55.136 56.048 -0.545 0.000 1.144 172 H CB 1.859 30.923 29.762 -1.164 0.000 1.793 172 H HN 0.257 nan 8.280 nan 0.000 0.551 173 T N -0.725 113.788 114.554 -0.068 0.000 2.944 173 T HA 0.669 5.049 4.350 0.049 0.000 0.284 173 T C -0.993 173.779 174.700 0.119 0.000 1.010 173 T CA -0.846 61.223 62.100 -0.052 0.000 1.025 173 T CB 1.124 69.942 68.868 -0.084 0.000 1.079 173 T HN 0.669 nan 8.240 nan 0.000 0.516 174 Y N -2.261 118.075 120.300 0.060 0.000 2.604 174 Y HA 0.617 5.195 4.550 0.048 0.000 0.331 174 Y C -0.123 175.825 175.900 0.080 0.000 1.158 174 Y CA -1.129 57.039 58.100 0.113 0.000 1.056 174 Y CB 1.146 39.733 38.460 0.213 0.000 1.330 174 Y HN 0.653 nan 8.280 nan 0.000 0.457 175 E N 0.518 120.856 120.200 0.229 0.000 2.489 175 E HA 0.112 4.492 4.350 0.049 0.000 0.204 175 E C -0.392 176.327 176.600 0.198 0.000 1.006 175 E CA -0.015 56.452 56.400 0.113 0.000 0.936 175 E CB 0.718 30.463 29.700 0.076 0.000 1.002 175 E HN 0.713 nan 8.360 nan 0.000 0.488 176 T N 4.225 118.992 114.554 0.355 0.000 2.831 176 T HA 0.061 4.441 4.350 0.049 0.000 0.291 176 T C -2.393 172.443 174.700 0.227 0.000 0.981 176 T CA -0.829 61.414 62.100 0.240 0.000 1.174 176 T CB 0.430 69.411 68.868 0.188 0.000 0.929 176 T HN -0.039 nan 8.240 nan 0.000 0.532 177 P HA 0.295 nan 4.420 nan 0.000 0.271 177 P C -0.492 176.825 177.300 0.029 0.000 1.216 177 P CA -0.269 62.871 63.100 0.066 0.000 0.771 177 P CB 0.378 32.079 31.700 0.002 0.000 0.864 178 I N 3.968 124.571 120.570 0.056 0.000 2.330 178 I HA 0.298 4.498 4.170 0.049 0.000 0.286 178 I C -0.046 176.074 176.117 0.005 0.000 1.025 178 I CA -0.348 60.967 61.300 0.024 0.000 1.197 178 I CB 0.444 38.488 38.000 0.074 0.000 1.358 178 I HN 0.063 nan 8.210 nan 0.000 0.467 179 L N 5.234 126.418 121.223 -0.065 0.000 2.342 179 L HA 0.526 4.896 4.340 0.049 0.000 0.271 179 L C -0.121 176.863 176.870 0.190 0.000 1.008 179 L CA -1.176 53.657 54.840 -0.013 0.000 0.818 179 L CB 1.851 43.753 42.059 -0.262 0.000 1.296 179 L HN 0.373 nan 8.230 nan 0.000 0.427 180 K N 2.242 122.776 120.400 0.223 0.000 2.312 180 K HA 0.078 4.428 4.320 0.049 0.000 0.287 180 K C -0.831 175.996 176.600 0.378 0.000 1.062 180 K CA -0.123 56.305 56.287 0.235 0.000 0.934 180 K CB 0.512 33.062 32.500 0.085 0.000 1.027 180 K HN 0.480 nan 8.250 nan 0.000 0.478 181 W N 6.379 127.820 121.300 0.235 0.000 2.345 181 W HA 0.138 4.827 4.660 0.047 0.000 0.308 181 W C -0.836 175.594 176.519 -0.148 0.000 1.273 181 W CA -0.350 57.087 57.345 0.154 0.000 1.243 181 W CB 0.698 30.224 29.460 0.110 0.000 1.260 181 W HN 0.577 nan 8.180 nan 0.000 0.509 182 Q N 4.525 123.588 119.800 -1.229 0.000 2.681 182 Q HA 0.039 4.409 4.340 0.049 0.000 0.222 182 Q C 1.314 176.757 176.000 -0.928 0.000 1.258 182 Q CA -0.083 55.007 55.803 -1.189 0.000 1.014 182 Q CB 0.879 28.549 28.738 -1.779 0.000 1.384 182 Q HN 0.450 nan 8.270 nan 0.000 0.570 183 T N 1.062 115.429 114.554 -0.311 0.000 2.803 183 T HA -0.172 4.207 4.350 0.049 0.000 0.269 183 T C 1.393 176.046 174.700 -0.079 0.000 1.052 183 T CA 1.762 63.873 62.100 0.019 0.000 1.136 183 T CB -0.060 68.889 68.868 0.136 0.000 0.864 183 T HN 0.671 nan 8.240 nan 0.000 0.467 184 D N 1.130 121.421 120.400 -0.181 0.000 2.269 184 D HA -0.075 4.594 4.640 0.049 0.000 0.208 184 D C 1.678 177.884 176.300 -0.157 0.000 0.963 184 D CA 0.958 54.877 54.000 -0.135 0.000 0.864 184 D CB -0.150 40.569 40.800 -0.135 0.000 0.936 184 D HN 0.302 nan 8.370 nan 0.000 0.505 185 K N -1.238 118.973 120.400 -0.315 0.000 2.313 185 K HA 0.100 4.450 4.320 0.049 0.000 0.197 185 K C 0.886 177.496 176.600 0.017 0.000 1.061 185 K CA 0.101 56.242 56.287 -0.243 0.000 0.980 185 K CB 0.411 32.623 32.500 -0.480 0.000 0.888 185 K HN 0.103 nan 8.250 nan 0.000 0.502 186 W N 1.092 122.277 121.300 -0.192 0.000 3.008 186 W HA 0.381 5.072 4.660 0.051 0.000 0.355 186 W C 0.641 177.245 176.519 0.143 0.000 1.095 186 W CA 0.116 57.361 57.345 -0.167 0.000 1.738 186 W CB -0.349 28.679 29.460 -0.720 0.000 1.091 186 W HN 0.171 nan 8.180 nan 0.000 0.574 187 G N 1.720 110.716 108.800 0.326 0.000 2.693 187 G HA2 -0.238 3.752 3.960 0.049 0.000 0.226 187 G HA3 -0.238 3.752 3.960 0.049 0.000 0.226 187 G C -0.049 175.128 174.900 0.462 0.000 1.354 187 G CA -0.731 44.557 45.100 0.314 0.000 0.873 187 G HN -0.031 nan 8.290 nan 0.000 0.562 188 E N -0.469 119.899 120.200 0.280 0.000 2.373 188 E HA 0.351 4.730 4.350 0.049 0.000 0.267 188 E C 0.932 177.535 176.600 0.006 0.000 1.032 188 E CA -0.579 55.919 56.400 0.165 0.000 0.889 188 E CB 1.402 31.131 29.700 0.050 0.000 0.984 188 E HN 0.731 nan 8.360 nan 0.000 0.425 189 I N 1.819 122.217 120.570 -0.288 0.000 2.948 189 I HA -0.197 4.003 4.170 0.049 0.000 0.303 189 I C 0.643 176.436 176.117 -0.540 0.000 1.224 189 I CA 0.350 61.124 61.300 -0.878 0.000 1.442 189 I CB 0.365 38.006 38.000 -0.598 0.000 1.328 189 I HN 0.297 nan 8.210 nan 0.000 0.578 190 K N 6.651 126.667 120.400 -0.641 0.000 2.511 190 K HA 0.241 4.591 4.320 0.049 0.000 0.280 190 K C 0.580 177.002 176.600 -0.296 0.000 1.008 190 K CA 1.070 57.149 56.287 -0.347 0.000 1.050 190 K CB 0.046 32.368 32.500 -0.296 0.000 0.889 190 K HN 0.857 nan 8.250 nan 0.000 0.484 191 A N 3.149 125.831 122.820 -0.230 0.000 2.860 191 A HA -0.217 4.133 4.320 0.049 0.000 0.267 191 A C 0.171 177.577 177.584 -0.297 0.000 1.421 191 A CA 0.924 52.812 52.037 -0.249 0.000 0.831 191 A CB -2.269 16.560 19.000 -0.285 0.000 1.041 191 A HN 0.880 nan 8.150 nan 0.000 0.623 192 D N -0.850 119.419 120.400 -0.217 0.000 2.648 192 D HA 0.091 4.760 4.640 0.049 0.000 0.229 192 D C 0.587 176.821 176.300 -0.111 0.000 1.119 192 D CA 0.836 54.751 54.000 -0.141 0.000 0.850 192 D CB 0.171 40.929 40.800 -0.071 0.000 1.169 192 D HN 0.446 nan 8.370 nan 0.000 0.489 193 Y N 0.000 120.264 120.300 -0.061 0.000 2.660 193 Y HA 0.000 4.580 4.550 0.050 0.000 0.201 193 Y CA 0.000 58.071 58.100 -0.048 0.000 1.940 193 Y CB 0.000 38.436 38.460 -0.039 0.000 1.050 193 Y HN 0.000 nan 8.280 nan 0.000 0.758