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 1zbf_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 0.000 176.396 176.600 -0.340 0.000 1.382 62 E CA 0.000 56.338 56.400 -0.103 0.000 0.976 62 E CB 0.000 29.654 29.700 -0.076 0.000 0.812 63 I N 0.937 121.051 120.570 -0.761 0.000 2.529 63 I HA 0.362 4.534 4.170 0.004 0.000 0.284 63 I C 0.141 175.851 176.117 -0.679 0.000 1.082 63 I CA -0.272 60.362 61.300 -1.109 0.000 1.406 63 I CB 0.853 37.742 38.000 -1.852 0.000 1.405 63 I HN 0.524 nan 8.210 nan 0.000 0.548 64 I N 5.918 126.300 120.570 -0.315 0.000 2.307 64 I HA 0.066 4.239 4.170 0.004 0.000 0.287 64 I C 0.176 176.242 176.117 -0.085 0.000 1.054 64 I CA -0.187 61.049 61.300 -0.107 0.000 1.218 64 I CB 0.623 38.640 38.000 0.029 0.000 1.398 64 I HN 0.744 nan 8.210 nan 0.000 0.475 65 W N 2.933 124.272 121.300 0.064 0.000 2.374 65 W HA -0.080 4.582 4.660 0.003 0.000 0.288 65 W C 1.184 177.745 176.519 0.070 0.000 1.218 65 W CA 0.138 57.516 57.345 0.055 0.000 1.245 65 W CB 0.143 29.605 29.460 0.003 0.000 1.126 65 W HN 0.349 nan 8.180 nan 0.000 0.545 66 E N 1.587 121.935 120.200 0.247 0.000 1.802 66 E HA 0.121 4.474 4.350 0.004 0.000 0.265 66 E C -0.011 176.670 176.600 0.135 0.000 1.168 66 E CA 0.202 56.702 56.400 0.167 0.000 1.033 66 E CB -0.200 29.576 29.700 0.127 0.000 1.095 66 E HN 0.082 nan 8.360 nan 0.000 0.436 67 S N 1.012 116.801 115.700 0.149 0.000 2.643 67 S HA 0.588 5.060 4.470 0.004 0.000 0.270 67 S C -1.074 173.593 174.600 0.111 0.000 1.166 67 S CA -1.076 57.202 58.200 0.128 0.000 0.815 67 S CB 1.451 64.766 63.200 0.192 0.000 1.139 67 S HN 0.172 nan 8.310 nan 0.000 0.472 68 L N 1.337 122.610 121.223 0.083 0.000 2.313 68 L HA 0.800 5.142 4.340 0.004 0.000 0.283 68 L C -0.801 176.084 176.870 0.024 0.000 1.013 68 L CA 0.085 54.937 54.840 0.020 0.000 0.816 68 L CB 1.705 43.782 42.059 0.030 0.000 1.236 68 L HN 0.796 nan 8.230 nan 0.000 0.419 69 S N 4.098 119.757 115.700 -0.067 0.000 2.454 69 S HA 0.780 5.253 4.470 0.004 0.000 0.306 69 S C -0.672 173.817 174.600 -0.185 0.000 1.100 69 S CA -0.550 57.593 58.200 -0.097 0.000 1.087 69 S CB 1.538 64.586 63.200 -0.254 0.000 1.019 69 S HN 0.668 nan 8.310 nan 0.000 0.480 70 V N 0.466 120.309 119.914 -0.118 0.000 2.864 70 V HA 0.926 5.049 4.120 0.004 0.000 0.314 70 V C -1.008 175.040 176.094 -0.076 0.000 1.073 70 V CA -0.702 61.524 62.300 -0.124 0.000 0.956 70 V CB 2.076 33.872 31.823 -0.045 0.000 1.023 70 V HN 0.721 nan 8.190 nan 0.000 0.435 71 D N 0.698 121.084 120.400 -0.024 0.000 2.623 71 D HA 0.567 5.210 4.640 0.004 0.000 0.241 71 D C -1.608 174.827 176.300 0.226 0.000 1.241 71 D CA -0.214 53.818 54.000 0.054 0.000 0.788 71 D CB 2.553 43.358 40.800 0.008 0.000 1.413 71 D HN 0.751 nan 8.370 nan 0.000 0.429 72 V N 0.630 120.660 119.914 0.193 0.000 2.630 72 V HA 0.931 5.053 4.120 0.004 0.000 0.305 72 V C -0.082 176.028 176.094 0.027 0.000 1.046 72 V CA -0.040 62.357 62.300 0.163 0.000 0.934 72 V CB 1.610 33.478 31.823 0.075 0.000 1.003 72 V HN 0.603 nan 8.190 nan 0.000 0.451 73 G N 3.601 112.203 108.800 -0.329 0.000 2.557 73 G HA2 0.650 4.613 3.960 0.004 0.000 0.310 73 G HA3 0.650 4.613 3.960 0.004 0.000 0.310 73 G C -0.671 174.042 174.900 -0.311 0.000 1.328 73 G CA 0.093 44.834 45.100 -0.599 0.000 0.945 73 G HN 1.271 nan 8.290 nan 0.000 0.494 74 S N 1.668 117.262 115.700 -0.178 0.000 2.595 74 S HA 0.786 5.259 4.470 0.004 0.000 0.281 74 S C -0.883 173.667 174.600 -0.083 0.000 1.117 74 S CA -0.909 57.225 58.200 -0.111 0.000 0.873 74 S CB 2.445 65.607 63.200 -0.064 0.000 1.108 74 S HN 0.603 nan 8.310 nan 0.000 0.477 75 Q N 0.249 120.011 119.800 -0.063 0.000 2.389 75 Q HA 0.671 5.013 4.340 0.004 0.000 0.277 75 Q C 0.315 176.298 176.000 -0.029 0.000 1.082 75 Q CA -0.426 55.351 55.803 -0.044 0.000 0.810 75 Q CB 1.969 30.680 28.738 -0.045 0.000 1.374 75 Q HN 1.504 nan 8.270 nan 0.000 0.422 76 G N 2.075 110.864 108.800 -0.020 0.000 2.692 76 G HA2 -0.338 3.624 3.960 0.004 0.000 0.248 76 G HA3 -0.338 3.624 3.960 0.004 0.000 0.248 76 G C -0.444 174.451 174.900 -0.008 0.000 1.340 76 G CA 0.099 45.193 45.100 -0.011 0.000 0.896 76 G HN 0.797 nan 8.290 nan 0.000 0.570 77 N N 0.372 119.071 118.700 -0.001 0.000 3.151 77 N HA 0.283 5.025 4.740 0.004 0.000 0.219 77 N C -2.390 173.128 175.510 0.013 0.000 1.434 77 N CA -0.520 52.533 53.050 0.005 0.000 0.767 77 N CB 1.061 39.552 38.487 0.007 0.000 1.564 77 N HN 0.728 nan 8.380 nan 0.000 0.612 78 P HA 0.652 nan 4.420 nan 0.000 0.278 78 P C -0.052 177.248 177.300 0.000 0.000 1.258 78 P CA -0.019 63.084 63.100 0.005 0.000 0.811 78 P CB 1.952 33.658 31.700 0.010 0.000 1.063 79 G N -0.462 108.332 108.800 -0.009 0.000 2.561 79 G HA2 0.415 4.377 3.960 0.004 0.000 0.310 79 G HA3 0.415 4.377 3.960 0.004 0.000 0.310 79 G C -1.018 173.869 174.900 -0.022 0.000 1.292 79 G CA -1.020 44.071 45.100 -0.014 0.000 0.811 79 G HN 0.505 nan 8.290 nan 0.000 0.482 80 I N 0.589 121.141 120.570 -0.030 0.000 2.683 80 I HA 0.321 4.493 4.170 0.004 0.000 0.286 80 I C 0.170 176.251 176.117 -0.060 0.000 1.175 80 I CA 0.146 61.421 61.300 -0.042 0.000 1.429 80 I CB 1.010 38.981 38.000 -0.048 0.000 1.371 80 I HN 0.222 nan 8.210 nan 0.000 0.569 81 V N 7.189 127.069 119.914 -0.056 0.000 2.789 81 V HA 0.611 4.733 4.120 0.004 0.000 0.311 81 V C -0.640 175.409 176.094 -0.074 0.000 1.073 81 V CA -0.130 62.133 62.300 -0.062 0.000 0.921 81 V CB 2.071 33.886 31.823 -0.013 0.000 1.009 81 V HN 0.958 nan 8.190 nan 0.000 0.426 82 E N 5.380 125.506 120.200 -0.124 0.000 2.458 82 E HA 0.726 5.078 4.350 0.004 0.000 0.278 82 E C -1.934 174.644 176.600 -0.036 0.000 1.004 82 E CA -0.848 55.462 56.400 -0.150 0.000 0.823 82 E CB 2.439 32.014 29.700 -0.210 0.000 1.396 82 E HN 0.891 nan 8.360 nan 0.000 0.463 83 Y N -1.332 119.001 120.300 0.056 0.000 2.689 83 Y HA 0.690 5.242 4.550 0.004 0.000 0.333 83 Y C -1.641 174.358 175.900 0.165 0.000 1.208 83 Y CA -1.137 57.060 58.100 0.160 0.000 1.055 83 Y CB 1.326 39.842 38.460 0.094 0.000 1.304 83 Y HN 0.906 nan 8.280 nan 0.000 0.455 84 K N 0.554 121.146 120.400 0.320 0.000 2.555 84 K HA 0.850 5.172 4.320 0.004 0.000 0.279 84 K C -1.408 174.931 176.600 -0.435 0.000 0.986 84 K CA -1.006 55.224 56.287 -0.096 0.000 0.880 84 K CB 2.200 34.559 32.500 -0.236 0.000 1.474 84 K HN 1.289 nan 8.250 nan 0.000 0.433 85 G N 0.742 108.823 108.800 -1.199 0.000 2.590 85 G HA2 0.606 4.568 3.960 0.004 0.000 0.310 85 G HA3 0.606 4.568 3.960 0.004 0.000 0.310 85 G C -0.929 173.439 174.900 -0.888 0.000 1.347 85 G CA -0.653 43.647 45.100 -1.333 0.000 0.963 85 G HN 0.785 nan 8.290 nan 0.000 0.494 86 V N -0.582 119.014 119.914 -0.530 0.000 3.102 86 V HA 0.681 4.803 4.120 0.004 0.000 0.312 86 V C -0.730 175.225 176.094 -0.232 0.000 1.135 86 V CA -1.291 60.793 62.300 -0.361 0.000 1.022 86 V CB 2.207 33.851 31.823 -0.300 0.000 1.056 86 V HN 0.625 nan 8.190 nan 0.000 0.436 87 D N 1.623 121.934 120.400 -0.148 0.000 2.371 87 D HA 0.154 4.797 4.640 0.004 0.000 0.256 87 D C 1.122 177.402 176.300 -0.033 0.000 1.193 87 D CA 0.484 54.451 54.000 -0.055 0.000 0.881 87 D CB 1.915 42.703 40.800 -0.020 0.000 1.143 87 D HN 0.770 nan 8.370 nan 0.000 0.473 88 T N 3.822 118.388 114.554 0.021 0.000 2.803 88 T HA -0.186 4.167 4.350 0.004 0.000 0.269 88 T C 1.713 176.534 174.700 0.202 0.000 1.052 88 T CA 1.168 63.301 62.100 0.055 0.000 1.136 88 T CB 0.163 69.095 68.868 0.108 0.000 0.864 88 T HN 0.494 nan 8.240 nan 0.000 0.467 89 K N 0.640 121.169 120.400 0.215 0.000 2.044 89 K HA -0.073 4.249 4.320 0.004 0.000 0.204 89 K C 2.527 179.141 176.600 0.023 0.000 1.049 89 K CA 1.586 57.977 56.287 0.173 0.000 0.945 89 K CB -0.102 32.474 32.500 0.127 0.000 0.724 89 K HN 0.445 nan 8.250 nan 0.000 0.440 90 T N -3.774 110.783 114.554 0.005 0.000 3.051 90 T HA 0.201 4.553 4.350 0.004 0.000 0.255 90 T C 1.407 176.078 174.700 -0.049 0.000 1.085 90 T CA 0.729 62.810 62.100 -0.031 0.000 1.109 90 T CB 0.349 69.200 68.868 -0.028 0.000 0.921 90 T HN 0.431 nan 8.240 nan 0.000 0.488 91 G N 1.305 110.070 108.800 -0.059 0.000 2.176 91 G HA2 -0.266 3.696 3.960 0.004 0.000 0.253 91 G HA3 -0.266 3.696 3.960 0.004 0.000 0.253 91 G C -0.141 174.691 174.900 -0.114 0.000 0.979 91 G CA 0.231 45.272 45.100 -0.098 0.000 0.641 91 G HN 0.860 nan 8.290 nan 0.000 0.530 92 E N 0.655 120.802 120.200 -0.089 0.000 2.415 92 E HA 0.324 4.676 4.350 0.004 0.000 0.263 92 E C 0.504 177.022 176.600 -0.136 0.000 0.995 92 E CA -0.289 56.057 56.400 -0.090 0.000 0.915 92 E CB 0.576 30.244 29.700 -0.053 0.000 0.951 92 E HN 0.163 nan 8.360 nan 0.000 0.449 93 V N 7.121 126.947 119.914 -0.147 0.000 2.470 93 V HA -0.008 4.114 4.120 0.004 0.000 0.276 93 V C 1.187 177.173 176.094 -0.179 0.000 1.040 93 V CA 0.179 62.354 62.300 -0.208 0.000 1.008 93 V CB 0.912 32.623 31.823 -0.186 0.000 0.990 93 V HN 0.735 nan 8.190 nan 0.000 0.477 94 L N 5.192 126.238 121.223 -0.295 0.000 2.357 94 L HA 0.351 4.693 4.340 0.004 0.000 0.211 94 L C 0.254 177.066 176.870 -0.097 0.000 1.075 94 L CA 0.640 55.355 54.840 -0.207 0.000 0.830 94 L CB 0.107 41.951 42.059 -0.358 0.000 0.996 94 L HN 0.720 nan 8.230 nan 0.000 0.467 95 F N -2.027 117.770 119.950 -0.256 0.000 2.678 95 F HA 0.682 5.212 4.527 0.004 0.000 0.308 95 F C -1.179 174.480 175.800 -0.234 0.000 1.118 95 F CA -1.268 56.600 58.000 -0.220 0.000 0.959 95 F CB 1.175 39.994 39.000 -0.302 0.000 1.305 95 F HN -0.239 nan 8.300 nan 0.000 0.443 96 E N 1.153 121.384 120.200 0.053 0.000 2.308 96 E HA 0.460 4.812 4.350 0.004 0.000 0.275 96 E C -1.650 174.866 176.600 -0.140 0.000 0.890 96 E CA -1.272 55.088 56.400 -0.068 0.000 0.754 96 E CB 2.775 32.436 29.700 -0.065 0.000 1.207 96 E HN 0.628 nan 8.360 nan 0.000 0.426 97 R N 2.295 122.559 120.500 -0.393 0.000 2.297 97 R HA 0.133 4.476 4.340 0.004 0.000 0.308 97 R C -0.422 175.722 176.300 -0.259 0.000 1.029 97 R CA -0.338 55.471 56.100 -0.485 0.000 0.929 97 R CB 0.766 30.324 30.300 -1.237 0.000 1.046 97 R HN 0.543 nan 8.270 nan 0.000 0.461 98 E N 5.321 125.435 120.200 -0.143 0.000 2.414 98 E HA 0.075 4.428 4.350 0.004 0.000 0.263 98 E C -1.901 174.644 176.600 -0.091 0.000 1.000 98 E CA -1.648 54.701 56.400 -0.085 0.000 0.914 98 E CB 0.493 30.166 29.700 -0.046 0.000 0.948 98 E HN 0.452 nan 8.360 nan 0.000 0.444 99 P HA -0.065 nan 4.420 nan 0.000 0.260 99 P C -0.851 176.422 177.300 -0.045 0.000 1.172 99 P CA 0.810 63.868 63.100 -0.070 0.000 0.760 99 P CB 0.225 31.889 31.700 -0.059 0.000 0.773 100 I N 6.971 127.519 120.570 -0.037 0.000 2.315 100 I HA 0.167 4.340 4.170 0.004 0.000 0.291 100 I C -1.315 174.795 176.117 -0.013 0.000 1.006 100 I CA -2.263 59.030 61.300 -0.012 0.000 1.265 100 I CB 1.678 39.682 38.000 0.007 0.000 1.387 100 I HN 0.285 nan 8.210 nan 0.000 0.475 101 P HA -0.120 nan 4.420 nan 0.000 0.216 101 P C 0.015 177.313 177.300 -0.003 0.000 1.154 101 P CA 1.461 64.558 63.100 -0.005 0.000 0.865 101 P CB 0.231 31.933 31.700 0.004 0.000 0.789 102 I N -1.313 119.260 120.570 0.004 0.000 2.468 102 I HA 0.553 4.726 4.170 0.004 0.000 0.285 102 I C 0.487 176.600 176.117 -0.006 0.000 1.039 102 I CA -0.212 61.090 61.300 0.005 0.000 1.074 102 I CB 1.230 39.242 38.000 0.021 0.000 1.228 102 I HN -0.024 nan 8.210 nan 0.000 0.436 103 G N 3.880 112.668 108.800 -0.019 0.000 2.550 103 G HA2 0.640 4.602 3.960 0.004 0.000 0.293 103 G HA3 0.640 4.602 3.960 0.004 0.000 0.293 103 G C -1.045 173.833 174.900 -0.037 0.000 1.402 103 G CA -0.370 44.704 45.100 -0.043 0.000 0.784 103 G HN 0.537 nan 8.290 nan 0.000 0.482 104 T N -2.047 112.479 114.554 -0.047 0.000 2.932 104 T HA 0.385 4.738 4.350 0.004 0.000 0.289 104 T C 1.042 175.735 174.700 -0.013 0.000 1.039 104 T CA -0.347 61.739 62.100 -0.024 0.000 1.024 104 T CB 2.069 70.929 68.868 -0.013 0.000 1.090 104 T HN 0.488 nan 8.240 nan 0.000 0.496 105 N N 1.169 119.860 118.700 -0.014 0.000 2.069 105 N HA -0.179 4.563 4.740 0.004 0.000 0.191 105 N C 1.252 176.746 175.510 -0.026 0.000 1.031 105 N CA 1.480 54.518 53.050 -0.020 0.000 0.852 105 N CB -0.368 38.102 38.487 -0.028 0.000 1.018 105 N HN 0.567 nan 8.380 nan 0.000 0.423 106 N N 0.833 119.506 118.700 -0.045 0.000 2.120 106 N HA -0.100 4.643 4.740 0.004 0.000 0.188 106 N C 1.893 177.416 175.510 0.021 0.000 1.024 106 N CA 0.971 53.945 53.050 -0.127 0.000 0.852 106 N CB -0.342 38.012 38.487 -0.222 0.000 1.003 106 N HN 0.412 nan 8.380 nan 0.000 0.424 107 M N -0.056 119.603 119.600 0.097 0.000 2.159 107 M HA -0.046 4.437 4.480 0.004 0.000 0.263 107 M C 2.214 178.600 176.300 0.143 0.000 1.063 107 M CA 1.575 56.951 55.300 0.127 0.000 1.110 107 M CB -0.488 32.071 32.600 -0.069 0.000 1.374 107 M HN 0.163 nan 8.290 nan 0.000 0.411 108 G N -0.100 108.751 108.800 0.086 0.000 2.418 108 G HA2 -0.178 3.784 3.960 0.004 0.000 0.217 108 G HA3 -0.178 3.784 3.960 0.004 0.000 0.217 108 G C 1.440 176.357 174.900 0.028 0.000 1.158 108 G CA 0.593 45.761 45.100 0.114 0.000 0.771 108 G HN 0.358 nan 8.290 nan 0.000 0.545 109 E N 0.066 120.276 120.200 0.017 0.000 2.077 109 E HA -0.127 4.226 4.350 0.004 0.000 0.193 109 E C 2.094 178.680 176.600 -0.024 0.000 0.989 109 E CA 0.672 57.053 56.400 -0.031 0.000 0.800 109 E CB -0.387 29.277 29.700 -0.060 0.000 0.746 109 E HN 0.479 nan 8.360 nan 0.000 0.452 110 F N 1.646 121.551 119.950 -0.075 0.000 2.102 110 F HA -0.161 4.369 4.527 0.004 0.000 0.298 110 F C 2.213 177.962 175.800 -0.084 0.000 1.105 110 F CA 1.188 59.192 58.000 0.007 0.000 1.239 110 F CB -0.312 38.817 39.000 0.216 0.000 0.991 110 F HN -0.095 nan 8.300 nan 0.000 0.474 111 L N -0.098 121.083 121.223 -0.069 0.000 2.083 111 L HA -0.212 4.130 4.340 0.004 0.000 0.209 111 L C 2.788 179.245 176.870 -0.688 0.000 1.083 111 L CA 1.136 55.801 54.840 -0.292 0.000 0.752 111 L CB -1.272 40.749 42.059 -0.064 0.000 0.899 111 L HN 0.279 nan 8.230 nan 0.000 0.433 112 A N 0.382 122.667 122.820 -0.891 0.000 1.902 112 A HA -0.169 4.153 4.320 0.004 0.000 0.217 112 A C 2.204 179.570 177.584 -0.362 0.000 1.181 112 A CA 1.472 52.959 52.037 -0.917 0.000 0.623 112 A CB -0.583 18.115 19.000 -0.504 0.000 0.818 112 A HN 0.340 nan 8.150 nan 0.000 0.443 113 I N -0.427 119.964 120.570 -0.299 0.000 2.179 113 I HA -0.202 3.971 4.170 0.004 0.000 0.242 113 I C 2.312 178.242 176.117 -0.312 0.000 1.088 113 I CA 1.118 62.282 61.300 -0.226 0.000 1.357 113 I CB -0.307 37.581 38.000 -0.186 0.000 1.051 113 I HN 0.147 nan 8.210 nan 0.000 0.409 114 V N 0.235 119.880 119.914 -0.449 0.000 2.407 114 V HA -0.338 3.785 4.120 0.004 0.000 0.248 114 V C 2.421 178.200 176.094 -0.525 0.000 1.055 114 V CA 2.264 64.260 62.300 -0.507 0.000 1.049 114 V CB -1.008 30.480 31.823 -0.559 0.000 0.662 114 V HN 0.511 nan 8.190 nan 0.000 0.455 115 H N 0.312 119.055 119.070 -0.546 0.000 2.353 115 H HA -0.106 4.452 4.556 0.004 0.000 0.300 115 H C 2.287 177.242 175.328 -0.622 0.000 1.090 115 H CA 1.484 57.172 56.048 -0.599 0.000 1.327 115 H CB -0.251 29.190 29.762 -0.535 0.000 1.383 115 H HN 0.418 nan 8.280 nan 0.000 0.508 116 G N 0.485 109.181 108.800 -0.173 0.000 2.422 116 G HA2 -0.231 3.731 3.960 0.004 0.000 0.218 116 G HA3 -0.231 3.731 3.960 0.004 0.000 0.218 116 G C 1.670 176.539 174.900 -0.051 0.000 1.146 116 G CA 0.891 46.008 45.100 0.028 0.000 0.769 116 G HN 0.353 nan 8.290 nan 0.000 0.547 117 L N -0.385 120.692 121.223 -0.243 0.000 2.046 117 L HA -0.035 4.308 4.340 0.004 0.000 0.208 117 L C 3.184 179.872 176.870 -0.303 0.000 1.077 117 L CA 1.036 55.703 54.840 -0.289 0.000 0.747 117 L CB -0.305 41.467 42.059 -0.478 0.000 0.896 117 L HN 0.149 nan 8.230 nan 0.000 0.432 118 R N -1.242 118.895 120.500 -0.604 0.000 2.092 118 R HA -0.198 4.145 4.340 0.004 0.000 0.231 118 R C 2.274 178.425 176.300 -0.248 0.000 1.119 118 R CA 1.547 57.275 56.100 -0.621 0.000 0.970 118 R CB -0.490 29.222 30.300 -0.980 0.000 0.864 118 R HN 0.298 nan 8.270 nan 0.000 0.440 119 Y N 1.492 121.621 120.300 -0.285 0.000 2.145 119 Y HA -0.180 4.372 4.550 0.004 0.000 0.286 119 Y C 1.908 177.792 175.900 -0.027 0.000 1.145 119 Y CA 1.517 59.545 58.100 -0.120 0.000 1.148 119 Y CB -0.133 38.306 38.460 -0.036 0.000 0.981 119 Y HN -0.075 nan 8.280 nan 0.000 0.507 120 L N 0.360 121.691 121.223 0.180 0.000 2.093 120 L HA -0.185 4.157 4.340 0.004 0.000 0.208 120 L C 2.581 179.471 176.870 0.033 0.000 1.085 120 L CA 1.682 56.591 54.840 0.115 0.000 0.755 120 L CB -0.542 41.614 42.059 0.161 0.000 0.904 120 L HN 0.165 nan 8.230 nan 0.000 0.435 121 K N 0.247 120.675 120.400 0.046 0.000 2.057 121 K HA -0.232 4.090 4.320 0.004 0.000 0.206 121 K C 2.185 178.805 176.600 0.034 0.000 1.050 121 K CA 1.304 57.644 56.287 0.089 0.000 0.935 121 K CB -0.037 32.582 32.500 0.197 0.000 0.715 121 K HN 0.146 nan 8.250 nan 0.000 0.439 122 E N 1.312 121.493 120.200 -0.032 0.000 2.153 122 E HA -0.197 4.155 4.350 0.004 0.000 0.194 122 E C 1.260 177.809 176.600 -0.085 0.000 0.988 122 E CA 1.289 57.653 56.400 -0.061 0.000 0.811 122 E CB 0.106 29.734 29.700 -0.119 0.000 0.746 122 E HN 0.304 nan 8.360 nan 0.000 0.466 123 R N 0.219 120.640 120.500 -0.133 0.000 2.334 123 R HA 0.132 4.474 4.340 0.004 0.000 0.220 123 R C 0.101 176.374 176.300 -0.044 0.000 0.917 123 R CA 0.225 56.252 56.100 -0.121 0.000 1.073 123 R CB 0.046 30.212 30.300 -0.223 0.000 1.056 123 R HN 0.120 nan 8.270 nan 0.000 0.506 124 N N 0.734 119.428 118.700 -0.011 0.000 2.735 124 N HA -0.176 4.566 4.740 0.004 0.000 0.248 124 N C -0.674 174.853 175.510 0.029 0.000 1.083 124 N CA 1.150 54.212 53.050 0.020 0.000 0.703 124 N CB -1.140 37.356 38.487 0.015 0.000 1.005 124 N HN 0.167 nan 8.380 nan 0.000 0.550 125 S N -0.659 115.063 115.700 0.036 0.000 2.554 125 S HA 0.430 4.903 4.470 0.004 0.000 0.278 125 S C 1.149 175.790 174.600 0.070 0.000 1.242 125 S CA -0.544 57.688 58.200 0.054 0.000 1.051 125 S CB 1.235 64.477 63.200 0.071 0.000 0.986 125 S HN 0.266 nan 8.310 nan 0.000 0.502 126 R N 1.880 122.419 120.500 0.064 0.000 2.393 126 R HA 0.190 4.532 4.340 0.004 0.000 0.244 126 R C 0.003 176.339 176.300 0.061 0.000 0.920 126 R CA -0.086 56.052 56.100 0.064 0.000 1.076 126 R CB 0.246 30.577 30.300 0.052 0.000 1.119 126 R HN 0.506 nan 8.270 nan 0.000 0.524 127 K N 2.349 122.789 120.400 0.068 0.000 2.436 127 K HA 0.076 4.398 4.320 0.004 0.000 0.275 127 K C -2.161 174.461 176.600 0.038 0.000 0.999 127 K CA -1.202 55.120 56.287 0.059 0.000 0.980 127 K CB 0.312 32.862 32.500 0.083 0.000 0.919 127 K HN -0.066 nan 8.250 nan 0.000 0.484 128 P HA 0.245 nan 4.420 nan 0.000 0.278 128 P C -0.569 176.672 177.300 -0.099 0.000 1.266 128 P CA -0.303 62.751 63.100 -0.076 0.000 0.807 128 P CB 0.843 32.439 31.700 -0.174 0.000 1.094 129 I N 0.510 121.004 120.570 -0.127 0.000 2.441 129 I HA 0.321 4.494 4.170 0.004 0.000 0.295 129 I C -0.296 175.731 176.117 -0.149 0.000 0.994 129 I CA -0.898 60.354 61.300 -0.079 0.000 1.144 129 I CB 1.227 39.207 38.000 -0.034 0.000 1.314 129 I HN 0.277 nan 8.210 nan 0.000 0.445 130 Y N 3.658 123.996 120.300 0.065 0.000 2.360 130 Y HA 0.489 5.041 4.550 0.003 0.000 0.337 130 Y C 0.340 176.282 175.900 0.070 0.000 1.039 130 Y CA -0.213 57.967 58.100 0.135 0.000 1.109 130 Y CB 2.111 40.723 38.460 0.253 0.000 1.201 130 Y HN 0.457 nan 8.280 nan 0.000 0.458 131 S N 1.626 117.500 115.700 0.289 0.000 2.549 131 S HA 0.262 4.734 4.470 0.004 0.000 0.280 131 S C -0.269 174.455 174.600 0.206 0.000 1.109 131 S CA -0.931 57.362 58.200 0.156 0.000 0.905 131 S CB 0.662 63.905 63.200 0.072 0.000 1.081 131 S HN 0.786 nan 8.310 nan 0.000 0.477 132 N N 1.802 120.586 118.700 0.140 0.000 2.235 132 N HA 0.131 4.873 4.740 0.004 0.000 0.209 132 N C -0.322 175.222 175.510 0.056 0.000 1.122 132 N CA -0.238 52.901 53.050 0.148 0.000 0.845 132 N CB 0.592 39.171 38.487 0.153 0.000 1.004 132 N HN 0.237 nan 8.380 nan 0.000 0.499 133 S N 0.174 115.887 115.700 0.021 0.000 2.532 133 S HA 0.213 4.686 4.470 0.004 0.000 0.318 133 S C 0.759 175.323 174.600 -0.060 0.000 1.083 133 S CA -0.608 57.565 58.200 -0.044 0.000 1.131 133 S CB 0.703 63.849 63.200 -0.089 0.000 0.973 133 S HN 0.230 nan 8.310 nan 0.000 0.468 134 Q N 2.389 122.155 119.800 -0.057 0.000 2.124 134 Q HA -0.103 4.239 4.340 0.004 0.000 0.202 134 Q C 1.695 177.632 176.000 -0.104 0.000 0.977 134 Q CA 1.962 57.735 55.803 -0.050 0.000 0.850 134 Q CB -0.301 28.414 28.738 -0.037 0.000 0.901 134 Q HN 0.720 nan 8.270 nan 0.000 0.429 135 T N 0.989 115.423 114.554 -0.201 0.000 2.674 135 T HA -0.182 4.171 4.350 0.004 0.000 0.265 135 T C 1.947 176.262 174.700 -0.641 0.000 1.039 135 T CA 1.404 63.260 62.100 -0.408 0.000 1.150 135 T CB -0.342 68.212 68.868 -0.525 0.000 0.864 135 T HN 0.422 nan 8.240 nan 0.000 0.427 136 A N 0.916 123.434 122.820 -0.502 0.000 1.933 136 A HA 0.001 4.323 4.320 0.004 0.000 0.218 136 A C 2.307 179.892 177.584 0.002 0.000 1.175 136 A CA 1.145 53.005 52.037 -0.296 0.000 0.628 136 A CB -0.797 18.114 19.000 -0.148 0.000 0.814 136 A HN 0.529 nan 8.150 nan 0.000 0.444 137 I N -0.434 120.129 120.570 -0.012 0.000 2.226 137 I HA -0.290 3.883 4.170 0.004 0.000 0.245 137 I C 2.560 178.755 176.117 0.130 0.000 1.100 137 I CA 1.946 63.285 61.300 0.065 0.000 1.374 137 I CB -0.260 37.768 38.000 0.047 0.000 1.057 137 I HN 0.416 nan 8.210 nan 0.000 0.413 138 K N 0.454 120.915 120.400 0.101 0.000 2.026 138 K HA -0.227 4.095 4.320 0.004 0.000 0.208 138 K C 2.130 178.945 176.600 0.358 0.000 1.048 138 K CA 1.714 58.111 56.287 0.185 0.000 0.929 138 K CB -0.197 32.393 32.500 0.151 0.000 0.713 138 K HN 0.187 nan 8.250 nan 0.000 0.439 139 W N 0.839 122.230 121.300 0.151 0.000 2.338 139 W HA -0.138 4.524 4.660 0.004 0.000 0.304 139 W C 2.138 178.869 176.519 0.353 0.000 1.212 139 W CA 0.465 57.924 57.345 0.190 0.000 1.264 139 W CB -1.075 28.469 29.460 0.140 0.000 1.142 139 W HN -0.074 nan 8.180 nan 0.000 0.512 140 V N 0.644 120.923 119.914 0.608 0.000 2.358 140 V HA -0.280 3.843 4.120 0.004 0.000 0.246 140 V C 2.265 178.563 176.094 0.339 0.000 1.047 140 V CA 1.949 64.504 62.300 0.425 0.000 1.035 140 V CB -0.783 31.144 31.823 0.173 0.000 0.658 140 V HN 0.130 nan 8.190 nan 0.000 0.452 141 K N -0.105 120.466 120.400 0.284 0.000 2.147 141 K HA -0.162 4.160 4.320 0.004 0.000 0.205 141 K C 1.572 178.297 176.600 0.208 0.000 1.049 141 K CA 1.510 57.938 56.287 0.234 0.000 0.936 141 K CB -0.209 32.398 32.500 0.180 0.000 0.722 141 K HN 0.459 nan 8.250 nan 0.000 0.446 142 D N 0.472 121.008 120.400 0.227 0.000 2.349 142 D HA -0.005 4.638 4.640 0.004 0.000 0.215 142 D C -0.105 176.301 176.300 0.178 0.000 1.016 142 D CA 0.357 54.462 54.000 0.175 0.000 0.870 142 D CB 0.231 41.129 40.800 0.162 0.000 0.917 142 D HN 0.056 nan 8.370 nan 0.000 0.524 143 K N -0.688 119.867 120.400 0.257 0.000 3.069 143 K HA -0.239 4.083 4.320 0.004 0.000 0.267 143 K C -0.090 176.646 176.600 0.228 0.000 1.082 143 K CA 0.537 56.990 56.287 0.276 0.000 0.782 143 K CB -1.028 31.591 32.500 0.198 0.000 1.230 143 K HN 0.005 nan 8.250 nan 0.000 0.488 144 K N 0.351 120.855 120.400 0.174 0.000 2.619 144 K HA 0.496 4.819 4.320 0.004 0.000 0.251 144 K C -1.375 174.994 176.600 -0.386 0.000 0.987 144 K CA -0.060 56.199 56.287 -0.048 0.000 0.844 144 K CB 1.707 34.166 32.500 -0.068 0.000 1.237 144 K HN 0.191 nan 8.250 nan 0.000 0.447 145 A N 4.233 126.614 122.820 -0.732 0.000 2.354 145 A HA 0.332 4.655 4.320 0.004 0.000 0.281 145 A C -0.376 176.369 177.584 -1.398 0.000 1.174 145 A CA -0.240 50.931 52.037 -1.443 0.000 0.828 145 A CB 0.111 18.244 19.000 -1.444 0.000 1.099 145 A HN 0.712 nan 8.150 nan 0.000 0.516 146 K N 2.451 121.474 120.400 -2.295 0.000 3.101 146 K HA 0.153 4.475 4.320 0.004 0.000 0.229 146 K C 0.317 176.545 176.600 -0.619 0.000 1.232 146 K CA -0.023 55.627 56.287 -1.061 0.000 1.210 146 K CB 0.444 32.574 32.500 -0.618 0.000 1.284 146 K HN 0.602 nan 8.250 nan 0.000 0.448 147 S N 0.778 116.153 115.700 -0.541 0.000 2.576 147 S HA 0.029 4.502 4.470 0.004 0.000 0.276 147 S C 1.231 175.914 174.600 0.138 0.000 1.339 147 S CA -0.312 57.853 58.200 -0.059 0.000 1.039 147 S CB 0.708 63.788 63.200 -0.200 0.000 0.902 147 S HN 0.508 nan 8.310 nan 0.000 0.516 148 T N 2.965 117.613 114.554 0.157 0.000 3.105 148 T HA 0.230 4.583 4.350 0.004 0.000 0.253 148 T C 0.413 175.235 174.700 0.203 0.000 1.047 148 T CA -0.441 61.754 62.100 0.157 0.000 0.944 148 T CB -0.269 68.662 68.868 0.105 0.000 1.016 148 T HN 0.428 nan 8.240 nan 0.000 0.544 149 L N 3.003 124.385 121.223 0.265 0.000 2.499 149 L HA 0.327 4.669 4.340 0.004 0.000 0.273 149 L C 0.488 177.611 176.870 0.422 0.000 1.195 149 L CA -0.225 54.782 54.840 0.279 0.000 0.882 149 L CB 0.551 42.711 42.059 0.168 0.000 1.133 149 L HN 0.157 nan 8.230 nan 0.000 0.483 150 V N 7.136 127.198 119.914 0.246 0.000 2.901 150 V HA 0.080 4.202 4.120 0.004 0.000 0.307 150 V C 0.597 176.817 176.094 0.209 0.000 1.084 150 V CA 0.017 62.414 62.300 0.162 0.000 1.184 150 V CB 0.287 32.166 31.823 0.094 0.000 0.941 150 V HN 0.851 nan 8.190 nan 0.000 0.493 151 R N 5.019 125.517 120.500 -0.003 0.000 2.233 151 R HA 0.411 4.753 4.340 0.004 0.000 0.334 151 R C -0.544 175.745 176.300 -0.019 0.000 1.037 151 R CA -0.335 55.702 56.100 -0.105 0.000 0.920 151 R CB 0.465 30.514 30.300 -0.419 0.000 1.137 151 R HN 0.976 nan 8.270 nan 0.000 0.492 152 N N -0.623 118.114 118.700 0.062 0.000 3.229 152 N HA 0.028 4.770 4.740 0.004 0.000 0.315 152 N C 0.418 175.965 175.510 0.062 0.000 1.520 152 N CA -0.933 52.143 53.050 0.043 0.000 0.769 152 N CB 0.462 38.975 38.487 0.043 0.000 1.766 152 N HN 0.252 nan 8.380 nan 0.000 0.618 153 E N -0.272 119.955 120.200 0.046 0.000 2.077 153 E HA -0.211 4.141 4.350 0.004 0.000 0.193 153 E C 0.912 177.549 176.600 0.061 0.000 0.989 153 E CA 1.267 57.695 56.400 0.048 0.000 0.800 153 E CB -0.002 29.717 29.700 0.033 0.000 0.746 153 E HN 0.667 nan 8.360 nan 0.000 0.452 154 E N -0.704 119.532 120.200 0.060 0.000 2.150 154 E HA -0.127 4.226 4.350 0.004 0.000 0.193 154 E C 1.681 178.330 176.600 0.082 0.000 0.985 154 E CA 1.566 58.002 56.400 0.060 0.000 0.814 154 E CB 0.135 29.866 29.700 0.050 0.000 0.752 154 E HN 0.343 nan 8.360 nan 0.000 0.466 155 T N -2.900 111.729 114.554 0.125 0.000 3.122 155 T HA 0.361 4.713 4.350 0.004 0.000 0.250 155 T C 1.618 176.469 174.700 0.251 0.000 1.067 155 T CA 0.309 62.519 62.100 0.183 0.000 0.966 155 T CB 0.649 69.688 68.868 0.286 0.000 1.002 155 T HN 0.092 nan 8.240 nan 0.000 0.542 156 A N 1.765 124.694 122.820 0.182 0.000 1.908 156 A HA 0.084 4.406 4.320 0.004 0.000 0.218 156 A C 2.153 179.841 177.584 0.173 0.000 1.181 156 A CA 1.521 53.665 52.037 0.179 0.000 0.627 156 A CB -0.798 18.265 19.000 0.105 0.000 0.818 156 A HN 0.506 nan 8.150 nan 0.000 0.445 157 L N -0.649 120.647 121.223 0.121 0.000 2.005 157 L HA -0.075 4.267 4.340 0.004 0.000 0.207 157 L C 2.202 179.133 176.870 0.101 0.000 1.072 157 L CA 2.103 57.002 54.840 0.098 0.000 0.744 157 L CB -0.555 41.544 42.059 0.066 0.000 0.895 157 L HN 0.352 nan 8.230 nan 0.000 0.433 158 I N -1.345 119.266 120.570 0.068 0.000 2.286 158 I HA -0.278 3.894 4.170 0.004 0.000 0.248 158 I C 2.027 178.140 176.117 -0.008 0.000 1.115 158 I CA 1.557 62.857 61.300 -0.000 0.000 1.392 158 I CB -0.357 37.586 38.000 -0.094 0.000 1.065 158 I HN 0.372 nan 8.210 nan 0.000 0.418 159 W N 0.915 122.247 121.300 0.053 0.000 2.388 159 W HA -0.177 4.486 4.660 0.004 0.000 0.294 159 W C 2.703 179.252 176.519 0.050 0.000 1.212 159 W CA 1.426 58.795 57.345 0.040 0.000 1.271 159 W CB -0.184 29.287 29.460 0.018 0.000 1.126 159 W HN 0.026 nan 8.180 nan 0.000 0.535 160 K N 0.518 121.091 120.400 0.288 0.000 2.057 160 K HA -0.187 4.135 4.320 0.004 0.000 0.207 160 K C 1.799 178.503 176.600 0.174 0.000 1.049 160 K CA 1.423 57.829 56.287 0.198 0.000 0.931 160 K CB -0.485 32.100 32.500 0.141 0.000 0.714 160 K HN 0.176 nan 8.250 nan 0.000 0.440 161 L N 0.509 121.822 121.223 0.150 0.000 2.046 161 L HA -0.164 4.179 4.340 0.004 0.000 0.208 161 L C 2.398 179.376 176.870 0.181 0.000 1.077 161 L CA 0.759 55.682 54.840 0.138 0.000 0.747 161 L CB -0.373 41.759 42.059 0.121 0.000 0.896 161 L HN 0.038 nan 8.230 nan 0.000 0.432 162 V N -0.210 119.818 119.914 0.190 0.000 2.358 162 V HA -0.270 3.853 4.120 0.004 0.000 0.246 162 V C 2.124 178.407 176.094 0.316 0.000 1.047 162 V CA 1.844 64.301 62.300 0.261 0.000 1.035 162 V CB -0.484 31.356 31.823 0.028 0.000 0.658 162 V HN 0.420 nan 8.190 nan 0.000 0.452 163 D N -0.078 120.498 120.400 0.293 0.000 2.117 163 D HA -0.168 4.474 4.640 0.004 0.000 0.197 163 D C 2.211 178.644 176.300 0.222 0.000 0.987 163 D CA 1.299 55.450 54.000 0.251 0.000 0.829 163 D CB -0.149 40.779 40.800 0.213 0.000 0.961 163 D HN 0.560 nan 8.370 nan 0.000 0.460 164 E N 0.386 120.708 120.200 0.202 0.000 2.152 164 E HA -0.040 4.312 4.350 0.004 0.000 0.192 164 E C 2.064 178.795 176.600 0.219 0.000 0.983 164 E CA 0.749 57.259 56.400 0.184 0.000 0.818 164 E CB 0.033 29.816 29.700 0.140 0.000 0.758 164 E HN 0.183 nan 8.360 nan 0.000 0.467 165 A N 1.421 124.378 122.820 0.228 0.000 1.898 165 A HA -0.221 4.102 4.320 0.004 0.000 0.216 165 A C 1.904 179.680 177.584 0.320 0.000 1.181 165 A CA 1.286 53.442 52.037 0.198 0.000 0.620 165 A CB -0.309 18.753 19.000 0.103 0.000 0.819 165 A HN 0.140 nan 8.150 nan 0.000 0.442 166 E N -0.714 119.734 120.200 0.415 0.000 2.077 166 E HA -0.240 4.112 4.350 0.004 0.000 0.193 166 E C 2.052 178.821 176.600 0.282 0.000 0.989 166 E CA 1.344 57.979 56.400 0.393 0.000 0.800 166 E CB -0.117 29.766 29.700 0.305 0.000 0.746 166 E HN 0.689 nan 8.360 nan 0.000 0.452 167 E N 0.504 120.850 120.200 0.244 0.000 2.118 167 E HA -0.217 4.136 4.350 0.004 0.000 0.195 167 E C 1.602 178.342 176.600 0.233 0.000 0.992 167 E CA 1.294 57.811 56.400 0.195 0.000 0.804 167 E CB -0.380 29.420 29.700 0.168 0.000 0.741 167 E HN 0.368 nan 8.360 nan 0.000 0.458 168 W N 0.568 121.948 121.300 0.133 0.000 2.355 168 W HA -0.128 4.534 4.660 0.003 0.000 0.309 168 W C 1.784 178.441 176.519 0.231 0.000 1.206 168 W CA 1.840 59.277 57.345 0.154 0.000 1.284 168 W CB -0.296 29.137 29.460 -0.045 0.000 1.145 168 W HN 0.116 nan 8.180 nan 0.000 0.502 169 L N 0.307 121.754 121.223 0.372 0.000 2.083 169 L HA -0.239 4.103 4.340 0.004 0.000 0.209 169 L C 1.775 178.706 176.870 0.102 0.000 1.083 169 L CA 1.830 56.833 54.840 0.270 0.000 0.752 169 L CB -0.973 41.291 42.059 0.342 0.000 0.899 169 L HN 0.060 nan 8.230 nan 0.000 0.433 170 N N -1.284 117.474 118.700 0.096 0.000 2.512 170 N HA -0.097 4.646 4.740 0.004 0.000 0.183 170 N C 1.027 176.504 175.510 -0.054 0.000 1.073 170 N CA 1.205 54.275 53.050 0.034 0.000 0.911 170 N CB 0.226 38.746 38.487 0.055 0.000 0.964 170 N HN 0.386 nan 8.380 nan 0.000 0.447 171 T N -3.700 110.782 114.554 -0.120 0.000 3.091 171 T HA 0.246 4.598 4.350 0.004 0.000 0.277 171 T C -0.274 174.036 174.700 -0.651 0.000 0.996 171 T CA -0.356 61.567 62.100 -0.295 0.000 0.897 171 T CB 0.033 68.743 68.868 -0.265 0.000 1.109 171 T HN 0.013 nan 8.240 nan 0.000 0.534 172 H N 1.153 119.929 119.070 -0.491 0.000 2.928 172 H HA 0.679 5.237 4.556 0.004 0.000 0.371 172 H C -0.259 174.867 175.328 -0.336 0.000 1.186 172 H CA -0.595 55.117 56.048 -0.560 0.000 1.134 172 H CB 1.913 30.924 29.762 -1.251 0.000 1.824 172 H HN 0.263 nan 8.280 nan 0.000 0.554 173 T N -0.875 113.631 114.554 -0.079 0.000 2.940 173 T HA 0.685 5.037 4.350 0.004 0.000 0.288 173 T C -1.161 173.609 174.700 0.117 0.000 1.033 173 T CA -0.897 61.167 62.100 -0.059 0.000 1.033 173 T CB 1.269 70.089 68.868 -0.080 0.000 1.079 173 T HN 0.643 nan 8.240 nan 0.000 0.496 174 Y N -1.242 119.093 120.300 0.058 0.000 2.581 174 Y HA 0.591 5.144 4.550 0.004 0.000 0.337 174 Y C 0.401 176.347 175.900 0.077 0.000 1.108 174 Y CA -1.215 56.952 58.100 0.112 0.000 1.033 174 Y CB 1.235 39.817 38.460 0.204 0.000 1.318 174 Y HN 0.783 nan 8.280 nan 0.000 0.459 175 E N -0.152 120.199 120.200 0.253 0.000 2.481 175 E HA 0.140 4.492 4.350 0.004 0.000 0.198 175 E C -0.599 176.120 176.600 0.199 0.000 1.027 175 E CA -0.085 56.401 56.400 0.144 0.000 0.900 175 E CB 0.255 30.011 29.700 0.094 0.000 0.993 175 E HN 0.574 nan 8.360 nan 0.000 0.482 176 T N 4.495 119.251 114.554 0.337 0.000 2.784 176 T HA 0.154 4.506 4.350 0.004 0.000 0.291 176 T C -2.352 172.474 174.700 0.210 0.000 0.942 176 T CA -0.872 61.367 62.100 0.231 0.000 1.161 176 T CB 0.756 69.718 68.868 0.157 0.000 0.885 176 T HN 0.096 nan 8.240 nan 0.000 0.534 177 P HA 0.328 nan 4.420 nan 0.000 0.276 177 P C -0.469 176.843 177.300 0.021 0.000 1.230 177 P CA -0.363 62.774 63.100 0.062 0.000 0.776 177 P CB 0.499 32.201 31.700 0.003 0.000 0.888 178 I N 3.969 124.567 120.570 0.046 0.000 2.359 178 I HA 0.276 4.449 4.170 0.004 0.000 0.284 178 I C -0.085 176.031 176.117 -0.001 0.000 1.018 178 I CA -0.432 60.876 61.300 0.013 0.000 1.173 178 I CB 0.471 38.507 38.000 0.059 0.000 1.326 178 I HN 0.067 nan 8.210 nan 0.000 0.462 179 L N 5.338 126.518 121.223 -0.072 0.000 2.331 179 L HA 0.511 4.853 4.340 0.004 0.000 0.275 179 L C -0.027 176.957 176.870 0.190 0.000 1.022 179 L CA -1.084 53.749 54.840 -0.013 0.000 0.812 179 L CB 1.456 43.370 42.059 -0.241 0.000 1.257 179 L HN 0.383 nan 8.230 nan 0.000 0.435 180 K N 2.241 122.773 120.400 0.220 0.000 2.297 180 K HA 0.092 4.415 4.320 0.004 0.000 0.286 180 K C -0.848 175.958 176.600 0.343 0.000 1.053 180 K CA -0.187 56.234 56.287 0.223 0.000 0.940 180 K CB 0.559 33.104 32.500 0.075 0.000 1.019 180 K HN 0.495 nan 8.250 nan 0.000 0.475 181 W N 6.399 127.818 121.300 0.199 0.000 2.311 181 W HA 0.125 4.788 4.660 0.005 0.000 0.310 181 W C -0.806 175.608 176.519 -0.176 0.000 1.274 181 W CA -0.370 57.031 57.345 0.094 0.000 1.215 181 W CB 0.955 30.443 29.460 0.047 0.000 1.227 181 W HN 0.497 nan 8.180 nan 0.000 0.523 182 Q N 5.012 124.067 119.800 -1.241 0.000 2.566 182 Q HA 0.045 4.388 4.340 0.004 0.000 0.221 182 Q C 1.330 176.770 176.000 -0.934 0.000 1.195 182 Q CA 0.123 55.210 55.803 -1.193 0.000 0.967 182 Q CB 0.642 28.278 28.738 -1.837 0.000 1.337 182 Q HN 0.509 nan 8.270 nan 0.000 0.553 183 T N 0.898 115.254 114.554 -0.329 0.000 2.759 183 T HA -0.150 4.202 4.350 0.004 0.000 0.269 183 T C 1.000 175.637 174.700 -0.105 0.000 1.042 183 T CA 1.430 63.516 62.100 -0.023 0.000 1.140 183 T CB 0.128 69.059 68.868 0.104 0.000 0.864 183 T HN 0.463 nan 8.240 nan 0.000 0.455 184 D N 1.139 121.423 120.400 -0.194 0.000 2.178 184 D HA -0.047 4.595 4.640 0.004 0.000 0.201 184 D C 1.951 178.148 176.300 -0.172 0.000 0.980 184 D CA 1.062 54.971 54.000 -0.152 0.000 0.842 184 D CB -0.028 40.678 40.800 -0.157 0.000 0.948 184 D HN 0.456 nan 8.370 nan 0.000 0.472 185 K N -0.978 119.219 120.400 -0.338 0.000 2.370 185 K HA 0.052 4.374 4.320 0.004 0.000 0.194 185 K C 1.037 177.613 176.600 -0.039 0.000 1.070 185 K CA 0.009 56.138 56.287 -0.265 0.000 0.998 185 K CB 0.689 32.934 32.500 -0.424 0.000 0.911 185 K HN 0.099 nan 8.250 nan 0.000 0.533 186 W N 1.552 122.729 121.300 -0.206 0.000 3.005 186 W HA 0.374 5.036 4.660 0.003 0.000 0.374 186 W C 0.582 177.179 176.519 0.131 0.000 1.076 186 W CA -0.030 57.222 57.345 -0.156 0.000 1.794 186 W CB -0.314 28.765 29.460 -0.634 0.000 1.113 186 W HN 0.153 nan 8.180 nan 0.000 0.584 187 G N 1.391 110.371 108.800 0.299 0.000 2.760 187 G HA2 -0.225 3.738 3.960 0.004 0.000 0.246 187 G HA3 -0.225 3.738 3.960 0.004 0.000 0.246 187 G C -0.199 174.952 174.900 0.417 0.000 1.359 187 G CA -0.931 44.346 45.100 0.294 0.000 0.861 187 G HN -0.091 nan 8.290 nan 0.000 0.541 188 E N -0.623 119.729 120.200 0.252 0.000 2.398 188 E HA 0.273 4.626 4.350 0.004 0.000 0.263 188 E C 1.109 177.716 176.600 0.011 0.000 1.046 188 E CA -0.366 56.134 56.400 0.166 0.000 0.908 188 E CB 1.228 30.958 29.700 0.049 0.000 0.963 188 E HN 0.608 nan 8.360 nan 0.000 0.431 189 I N 2.337 122.744 120.570 -0.271 0.000 2.813 189 I HA -0.163 4.010 4.170 0.004 0.000 0.287 189 I C 1.501 177.275 176.117 -0.571 0.000 1.196 189 I CA 0.229 60.956 61.300 -0.955 0.000 1.421 189 I CB 0.597 38.172 38.000 -0.708 0.000 1.365 189 I HN 0.393 nan 8.210 nan 0.000 0.591 190 K N 5.245 125.242 120.400 -0.672 0.000 2.211 190 K HA -0.074 4.248 4.320 0.004 0.000 0.204 190 K C 1.366 177.775 176.600 -0.319 0.000 1.047 190 K CA 1.798 57.855 56.287 -0.384 0.000 0.935 190 K CB -0.111 32.185 32.500 -0.340 0.000 0.728 190 K HN 0.745 nan 8.250 nan 0.000 0.452 191 A N 0.306 122.917 122.820 -0.349 0.000 2.251 191 A HA 0.045 4.368 4.320 0.004 0.000 0.209 191 A C 0.010 177.391 177.584 -0.339 0.000 1.187 191 A CA -0.077 51.754 52.037 -0.344 0.000 0.823 191 A CB -0.487 18.326 19.000 -0.311 0.000 0.846 191 A HN 0.410 nan 8.150 nan 0.000 0.486 192 D N -0.933 119.318 120.400 -0.247 0.000 2.472 192 D HA 0.164 4.806 4.640 0.004 0.000 0.237 192 D C -0.141 176.055 176.300 -0.174 0.000 1.141 192 D CA 0.707 54.628 54.000 -0.132 0.000 0.875 192 D CB 0.188 40.939 40.800 -0.083 0.000 1.192 192 D HN 0.344 nan 8.370 nan 0.000 0.450 193 Y N 0.000 120.263 120.300 -0.062 0.000 2.660 193 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 193 Y CA 0.000 58.069 58.100 -0.052 0.000 1.940 193 Y CB 0.000 38.434 38.460 -0.043 0.000 1.050 193 Y HN 0.000 nan 8.280 nan 0.000 0.758