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 2wfw_1_A DATA FIRST_RESID 80 DATA SEQUENCE PSGYGVLLSV HEDKTVDVFT SGRKMRLTCS PNIDTDTLAL GQTVRLNEAL DATA SEQUENCE TIVEAGTYEQ VGEISTLREV LDDGLRALVV GHADEERIVW LAAPLAAVFA DATA SEQUENCE DPEXXXXXXX XXXXXXXXXX GDSLLVDTKA GYAFERIPKA E 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 80 P HA 0.000 nan 4.420 nan 0.000 0.216 80 P C 0.000 177.254 177.300 -0.076 0.000 1.155 80 P CA 0.000 63.073 63.100 -0.045 0.000 0.800 80 P CB 0.000 31.681 31.700 -0.031 0.000 0.726 81 S N -0.334 115.297 115.700 -0.115 0.000 2.566 81 S HA 0.893 5.363 4.470 -0.000 0.000 0.298 81 S C 0.087 174.532 174.600 -0.258 0.000 1.083 81 S CA -0.341 57.735 58.200 -0.206 0.000 0.978 81 S CB 2.126 65.142 63.200 -0.306 0.000 1.073 81 S HN 0.747 nan 8.310 nan 0.000 0.491 82 G N 0.093 108.729 108.800 -0.273 0.000 2.753 82 G HA2 0.739 4.699 3.960 -0.000 0.000 0.285 82 G HA3 0.739 4.699 3.960 -0.000 0.000 0.285 82 G C -1.810 172.835 174.900 -0.425 0.000 1.344 82 G CA -0.468 44.502 45.100 -0.216 0.000 1.050 82 G HN 0.532 nan 8.290 nan 0.000 0.532 83 Y N -2.103 118.194 120.300 -0.006 0.000 2.588 83 Y HA 0.665 5.215 4.550 -0.000 0.000 0.343 83 Y C 0.591 176.499 175.900 0.013 0.000 1.065 83 Y CA -0.160 57.937 58.100 -0.004 0.000 1.038 83 Y CB 2.617 41.073 38.460 -0.007 0.000 1.297 83 Y HN 0.923 nan 8.280 nan 0.000 0.467 84 G N -0.156 108.772 108.800 0.214 0.000 2.687 84 G HA2 0.556 4.516 3.960 -0.000 0.000 0.291 84 G HA3 0.556 4.516 3.960 -0.000 0.000 0.291 84 G C -2.249 172.748 174.900 0.162 0.000 1.420 84 G CA -0.804 44.397 45.100 0.169 0.000 0.796 84 G HN 0.399 nan 8.290 nan 0.000 0.485 85 V N 0.926 120.963 119.914 0.205 0.000 2.370 85 V HA 0.386 4.506 4.120 -0.000 0.000 0.279 85 V C 0.055 176.224 176.094 0.126 0.000 1.029 85 V CA -0.656 61.742 62.300 0.164 0.000 0.870 85 V CB 1.197 33.170 31.823 0.249 0.000 0.984 85 V HN 0.700 nan 8.190 nan 0.000 0.451 86 L N 5.750 126.992 121.223 0.031 0.000 2.455 86 L HA 0.190 4.530 4.340 -0.000 0.000 0.272 86 L C 0.563 177.435 176.870 0.002 0.000 1.174 86 L CA 0.727 55.571 54.840 0.006 0.000 0.869 86 L CB 0.623 42.656 42.059 -0.042 0.000 1.130 86 L HN 0.481 nan 8.230 nan 0.000 0.474 87 L N 3.182 124.431 121.223 0.043 0.000 2.467 87 L HA 0.385 4.725 4.340 -0.000 0.000 0.213 87 L C 0.606 177.426 176.870 -0.085 0.000 1.053 87 L CA 1.031 55.905 54.840 0.056 0.000 0.847 87 L CB -0.621 41.529 42.059 0.151 0.000 1.075 87 L HN 0.885 nan 8.230 nan 0.000 0.479 88 S N -2.099 113.530 115.700 -0.119 0.000 2.567 88 S HA 0.677 5.146 4.470 -0.000 0.000 0.270 88 S C -1.107 173.297 174.600 -0.326 0.000 1.152 88 S CA -0.804 57.261 58.200 -0.224 0.000 0.835 88 S CB 1.898 64.965 63.200 -0.221 0.000 1.115 88 S HN -0.233 nan 8.310 nan 0.000 0.459 89 V N 2.955 122.674 119.914 -0.325 0.000 2.555 89 V HA 0.570 4.689 4.120 -0.000 0.000 0.302 89 V C -0.500 175.379 176.094 -0.360 0.000 1.038 89 V CA -0.606 61.510 62.300 -0.307 0.000 0.887 89 V CB 1.497 33.236 31.823 -0.139 0.000 0.991 89 V HN 0.952 nan 8.190 nan 0.000 0.434 90 H N 2.266 121.335 119.070 -0.002 0.000 2.559 90 H HA 0.407 4.963 4.556 -0.000 0.000 0.343 90 H C 0.624 175.952 175.328 0.000 0.000 1.209 90 H CA -0.735 55.314 56.048 0.001 0.000 1.287 90 H CB 1.534 31.299 29.762 0.005 0.000 1.650 90 H HN 0.573 nan 8.280 nan 0.000 0.567 91 E N 0.786 121.072 120.200 0.143 0.000 2.265 91 E HA -0.124 4.226 4.350 -0.000 0.000 0.196 91 E C 0.720 177.355 176.600 0.059 0.000 0.996 91 E CA 0.961 57.404 56.400 0.072 0.000 0.832 91 E CB -0.050 29.683 29.700 0.054 0.000 0.756 91 E HN 0.598 nan 8.360 nan 0.000 0.491 92 D N -0.436 120.009 120.400 0.075 0.000 2.325 92 D HA 0.004 4.644 4.640 -0.000 0.000 0.225 92 D C 0.204 176.534 176.300 0.051 0.000 1.096 92 D CA -0.126 53.904 54.000 0.049 0.000 0.844 92 D CB 0.328 41.150 40.800 0.035 0.000 0.925 92 D HN -0.215 nan 8.370 nan 0.000 0.513 93 K N -0.869 119.566 120.400 0.058 0.000 3.553 93 K HA -0.144 4.176 4.320 -0.000 0.000 0.303 93 K C 0.326 176.956 176.600 0.050 0.000 1.327 93 K CA 1.327 57.637 56.287 0.038 0.000 0.983 93 K CB -2.808 29.705 32.500 0.021 0.000 1.275 93 K HN 0.611 nan 8.250 nan 0.000 0.453 94 T N -1.922 112.691 114.554 0.099 0.000 2.788 94 T HA 0.619 4.969 4.350 -0.000 0.000 0.287 94 T C 0.606 175.390 174.700 0.140 0.000 1.007 94 T CA -0.188 61.990 62.100 0.131 0.000 1.005 94 T CB 1.742 70.708 68.868 0.164 0.000 1.012 94 T HN 0.468 nan 8.240 nan 0.000 0.530 95 V N -1.852 118.129 119.914 0.112 0.000 2.925 95 V HA 0.639 4.758 4.120 -0.000 0.000 0.311 95 V C -1.374 174.752 176.094 0.053 0.000 1.104 95 V CA -1.255 61.025 62.300 -0.033 0.000 0.954 95 V CB 2.049 33.849 31.823 -0.038 0.000 1.022 95 V HN 0.836 nan 8.190 nan 0.000 0.427 96 D N 1.956 122.347 120.400 -0.015 0.000 2.225 96 D HA 0.697 5.337 4.640 -0.000 0.000 0.248 96 D C -0.502 175.849 176.300 0.084 0.000 1.096 96 D CA 0.139 54.206 54.000 0.111 0.000 0.863 96 D CB 1.870 42.761 40.800 0.153 0.000 1.156 96 D HN 0.584 nan 8.370 nan 0.000 0.450 97 V N 2.846 122.826 119.914 0.110 0.000 2.709 97 V HA 0.317 4.437 4.120 -0.000 0.000 0.308 97 V C -0.732 175.466 176.094 0.172 0.000 1.062 97 V CA -1.032 61.343 62.300 0.126 0.000 0.901 97 V CB 2.074 33.942 31.823 0.074 0.000 1.003 97 V HN 0.370 nan 8.190 nan 0.000 0.425 98 F N 3.493 123.500 119.950 0.095 0.000 2.390 98 F HA 0.681 5.208 4.527 -0.000 0.000 0.361 98 F C 0.243 176.099 175.800 0.093 0.000 1.124 98 F CA 0.490 58.553 58.000 0.107 0.000 1.149 98 F CB 0.986 40.072 39.000 0.142 0.000 1.160 98 F HN 0.572 nan 8.300 nan 0.000 0.501 99 T N 3.032 117.404 114.554 -0.304 0.000 2.889 99 T HA 0.318 4.668 4.350 -0.000 0.000 0.315 99 T C -0.221 174.330 174.700 -0.249 0.000 1.291 99 T CA -0.286 61.724 62.100 -0.150 0.000 1.028 99 T CB 1.290 70.140 68.868 -0.030 0.000 1.235 99 T HN 0.543 nan 8.240 nan 0.000 0.491 100 S N 1.715 117.337 115.700 -0.129 0.000 3.549 100 S HA -0.167 4.303 4.470 -0.000 0.000 0.366 100 S C 1.288 175.774 174.600 -0.191 0.000 1.012 100 S CA 1.804 59.938 58.200 -0.112 0.000 1.141 100 S CB -1.734 61.416 63.200 -0.083 0.000 0.910 100 S HN 2.192 nan 8.310 nan 0.000 0.471 101 G N 0.435 109.055 108.800 -0.299 0.000 2.148 101 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.254 101 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.254 101 G C -0.111 174.461 174.900 -0.546 0.000 0.981 101 G CA 0.825 45.758 45.100 -0.279 0.000 0.670 101 G HN 1.223 nan 8.290 nan 0.000 0.528 102 R N -1.581 118.365 120.500 -0.922 0.000 2.752 102 R HA 0.705 5.044 4.340 -0.000 0.000 0.271 102 R C -0.689 175.302 176.300 -0.515 0.000 1.026 102 R CA -1.031 54.729 56.100 -0.567 0.000 0.901 102 R CB 0.989 31.180 30.300 -0.182 0.000 1.243 102 R HN 0.121 nan 8.270 nan 0.000 0.463 103 K N 1.807 122.173 120.400 -0.057 0.000 2.276 103 K HA 0.326 4.646 4.320 -0.000 0.000 0.283 103 K C -0.815 175.803 176.600 0.030 0.000 1.044 103 K CA -0.051 56.290 56.287 0.091 0.000 0.944 103 K CB 0.796 33.426 32.500 0.218 0.000 1.012 103 K HN 0.533 nan 8.250 nan 0.000 0.472 104 M N 3.198 122.821 119.600 0.038 0.000 2.518 104 M HA 0.349 4.829 4.480 -0.000 0.000 0.300 104 M C -0.617 175.726 176.300 0.071 0.000 1.175 104 M CA -0.895 54.424 55.300 0.032 0.000 0.890 104 M CB 2.403 35.002 32.600 -0.003 0.000 1.710 104 M HN 0.473 nan 8.290 nan 0.000 0.453 105 R N 2.520 123.062 120.500 0.069 0.000 2.221 105 R HA 0.741 5.080 4.340 -0.000 0.000 0.327 105 R C -1.734 174.604 176.300 0.063 0.000 1.033 105 R CA -0.142 56.017 56.100 0.098 0.000 0.887 105 R CB 0.641 30.983 30.300 0.070 0.000 1.057 105 R HN 0.699 nan 8.270 nan 0.000 0.455 106 L N 2.362 123.628 121.223 0.071 0.000 2.309 106 L HA 0.543 4.883 4.340 -0.000 0.000 0.261 106 L C 0.246 177.140 176.870 0.041 0.000 1.021 106 L CA -1.115 53.748 54.840 0.039 0.000 0.823 106 L CB 2.402 44.475 42.059 0.024 0.000 1.366 106 L HN 0.708 nan 8.230 nan 0.000 0.423 107 T N -2.602 111.965 114.554 0.022 0.000 2.912 107 T HA 0.590 4.940 4.350 -0.000 0.000 0.280 107 T C -0.297 174.406 174.700 0.006 0.000 0.989 107 T CA -0.610 61.500 62.100 0.018 0.000 0.995 107 T CB 1.517 70.391 68.868 0.010 0.000 1.077 107 T HN 0.538 nan 8.240 nan 0.000 0.531 108 C N 1.867 121.169 119.300 0.003 0.000 2.454 108 C HA 0.819 5.279 4.460 -0.000 0.000 0.336 108 C C 1.167 176.152 174.990 -0.009 0.000 1.189 108 C CA -0.731 58.283 59.018 -0.006 0.000 1.877 108 C CB 1.352 29.088 27.740 -0.007 0.000 2.348 108 C HN 1.175 nan 8.230 nan 0.000 0.508 109 S N 2.026 117.717 115.700 -0.015 0.000 2.608 109 S HA 0.211 4.681 4.470 -0.000 0.000 0.261 109 S C -1.644 172.948 174.600 -0.012 0.000 1.314 109 S CA -0.398 57.792 58.200 -0.015 0.000 0.992 109 S CB 0.202 63.390 63.200 -0.020 0.000 0.935 109 S HN 0.624 nan 8.310 nan 0.000 0.564 110 P HA -0.030 nan 4.420 nan 0.000 0.221 110 P C 0.634 177.928 177.300 -0.011 0.000 1.145 110 P CA 0.968 64.062 63.100 -0.010 0.000 0.795 110 P CB -0.160 31.534 31.700 -0.009 0.000 0.775 111 N N -0.730 117.962 118.700 -0.013 0.000 2.446 111 N HA -0.004 4.736 4.740 -0.000 0.000 0.179 111 N C 0.492 175.993 175.510 -0.015 0.000 1.054 111 N CA 0.516 53.558 53.050 -0.014 0.000 0.905 111 N CB 0.000 38.478 38.487 -0.016 0.000 0.973 111 N HN 0.156 nan 8.380 nan 0.000 0.448 112 I N 1.867 122.427 120.570 -0.016 0.000 2.337 112 I HA 0.044 4.213 4.170 -0.000 0.000 0.291 112 I C 0.315 176.423 176.117 -0.015 0.000 1.046 112 I CA -0.652 60.637 61.300 -0.018 0.000 1.324 112 I CB 0.420 38.409 38.000 -0.019 0.000 1.409 112 I HN -0.161 nan 8.210 nan 0.000 0.494 113 D N 5.164 125.554 120.400 -0.016 0.000 2.428 113 D HA 0.092 4.732 4.640 -0.000 0.000 0.221 113 D C 1.376 177.665 176.300 -0.017 0.000 1.123 113 D CA -0.240 53.752 54.000 -0.014 0.000 0.869 113 D CB 1.066 41.858 40.800 -0.012 0.000 1.032 113 D HN 0.654 nan 8.370 nan 0.000 0.506 114 T N 0.356 114.900 114.554 -0.016 0.000 3.007 114 T HA -0.145 4.205 4.350 -0.000 0.000 0.270 114 T C 1.106 175.793 174.700 -0.022 0.000 1.107 114 T CA 0.588 62.675 62.100 -0.022 0.000 1.118 114 T CB 0.064 68.920 68.868 -0.020 0.000 0.889 114 T HN 0.180 nan 8.240 nan 0.000 0.506 115 D N 2.124 122.515 120.400 -0.015 0.000 2.263 115 D HA -0.054 4.586 4.640 -0.000 0.000 0.208 115 D C 2.249 178.541 176.300 -0.013 0.000 0.971 115 D CA 1.748 55.740 54.000 -0.012 0.000 0.867 115 D CB -0.323 40.473 40.800 -0.007 0.000 0.929 115 D HN 0.749 nan 8.370 nan 0.000 0.492 116 T N -2.384 112.161 114.554 -0.016 0.000 3.069 116 T HA 0.193 4.543 4.350 -0.000 0.000 0.252 116 T C 1.018 175.703 174.700 -0.025 0.000 1.053 116 T CA -0.324 61.766 62.100 -0.017 0.000 0.964 116 T CB -0.025 68.833 68.868 -0.018 0.000 1.005 116 T HN -0.063 nan 8.240 nan 0.000 0.532 117 L N 1.941 123.146 121.223 -0.031 0.000 2.467 117 L HA 0.571 4.910 4.340 -0.000 0.000 0.270 117 L C 0.497 177.347 176.870 -0.033 0.000 1.205 117 L CA -0.695 54.120 54.840 -0.042 0.000 0.828 117 L CB 0.425 42.455 42.059 -0.048 0.000 1.101 117 L HN 0.269 nan 8.230 nan 0.000 0.479 118 A N 4.050 126.846 122.820 -0.040 0.000 2.318 118 A HA 0.603 4.923 4.320 -0.000 0.000 0.317 118 A C -0.477 177.117 177.584 0.016 0.000 1.159 118 A CA -0.664 51.379 52.037 0.010 0.000 0.799 118 A CB 0.704 19.729 19.000 0.041 0.000 1.194 118 A HN 0.620 nan 8.150 nan 0.000 0.479 119 L N 2.153 123.396 121.223 0.033 0.000 2.490 119 L HA 0.373 4.713 4.340 -0.000 0.000 0.274 119 L C 1.537 178.379 176.870 -0.046 0.000 1.201 119 L CA 1.318 56.153 54.840 -0.008 0.000 0.869 119 L CB 0.333 42.386 42.059 -0.009 0.000 1.123 119 L HN 1.250 nan 8.230 nan 0.000 0.484 120 G N 1.439 110.021 108.800 -0.363 0.000 2.234 120 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.235 120 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.235 120 G C 0.265 175.160 174.900 -0.008 0.000 0.997 120 G CA 0.209 44.858 45.100 -0.752 0.000 0.623 120 G HN 0.743 nan 8.290 nan 0.000 0.514 121 Q N 1.172 120.941 119.800 -0.052 0.000 2.421 121 Q HA 0.506 4.846 4.340 -0.000 0.000 0.255 121 Q C -0.286 175.626 176.000 -0.148 0.000 1.013 121 Q CA 0.567 56.204 55.803 -0.278 0.000 0.895 121 Q CB 0.377 28.866 28.738 -0.416 0.000 1.271 121 Q HN 0.165 nan 8.270 nan 0.000 0.460 122 T N 2.064 116.510 114.554 -0.179 0.000 2.901 122 T HA 0.355 4.705 4.350 -0.000 0.000 0.301 122 T C -0.135 174.561 174.700 -0.007 0.000 1.012 122 T CA -0.480 61.577 62.100 -0.073 0.000 1.135 122 T CB 0.669 69.460 68.868 -0.129 0.000 0.936 122 T HN 0.515 nan 8.240 nan 0.000 0.539 123 V N 2.000 121.956 119.914 0.071 0.000 2.628 123 V HA 0.697 4.817 4.120 -0.000 0.000 0.306 123 V C -0.180 175.987 176.094 0.121 0.000 1.045 123 V CA -1.432 60.908 62.300 0.067 0.000 0.905 123 V CB 1.701 33.534 31.823 0.017 0.000 0.997 123 V HN 0.784 nan 8.190 nan 0.000 0.436 124 R N 3.010 123.525 120.500 0.024 0.000 2.368 124 R HA 0.765 5.105 4.340 -0.000 0.000 0.302 124 R C -1.247 174.945 176.300 -0.181 0.000 1.002 124 R CA -0.597 55.377 56.100 -0.209 0.000 0.929 124 R CB 1.135 31.304 30.300 -0.219 0.000 1.073 124 R HN 0.892 nan 8.270 nan 0.000 0.464 125 L N 4.279 125.357 121.223 -0.242 0.000 2.365 125 L HA 0.413 4.753 4.340 -0.000 0.000 0.273 125 L C -0.149 176.631 176.870 -0.149 0.000 1.000 125 L CA -1.315 53.440 54.840 -0.141 0.000 0.819 125 L CB 1.734 43.733 42.059 -0.101 0.000 1.284 125 L HN 0.772 nan 8.230 nan 0.000 0.418 126 N N 1.405 120.044 118.700 -0.101 0.000 2.366 126 N HA 0.068 4.807 4.740 -0.000 0.000 0.277 126 N C 0.629 176.097 175.510 -0.069 0.000 1.275 126 N CA -0.473 52.526 53.050 -0.086 0.000 0.964 126 N CB 0.371 38.819 38.487 -0.064 0.000 1.167 126 N HN 0.520 nan 8.380 nan 0.000 0.568 127 E N -0.830 119.336 120.200 -0.055 0.000 2.160 127 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 127 E C 1.281 177.860 176.600 -0.036 0.000 0.991 127 E CA 1.721 58.096 56.400 -0.043 0.000 0.810 127 E CB -0.639 29.040 29.700 -0.034 0.000 0.742 127 E HN 0.718 nan 8.360 nan 0.000 0.466 128 A N 0.916 123.716 122.820 -0.034 0.000 2.238 128 A HA 0.163 4.483 4.320 -0.000 0.000 0.208 128 A C 1.306 178.874 177.584 -0.027 0.000 1.177 128 A CA 0.111 52.132 52.037 -0.027 0.000 0.804 128 A CB -0.412 18.575 19.000 -0.023 0.000 0.823 128 A HN 0.310 nan 8.150 nan 0.000 0.482 129 L N -1.202 120.001 121.223 -0.035 0.000 4.351 129 L HA -0.166 4.173 4.340 -0.000 0.000 0.410 129 L C -0.122 176.732 176.870 -0.027 0.000 1.150 129 L CA 0.282 55.102 54.840 -0.033 0.000 0.961 129 L CB -2.896 39.148 42.059 -0.025 0.000 2.130 129 L HN 0.279 nan 8.230 nan 0.000 0.787 130 T N 1.312 115.847 114.554 -0.031 0.000 2.869 130 T HA 0.475 4.825 4.350 -0.000 0.000 0.295 130 T C 0.487 175.166 174.700 -0.035 0.000 0.987 130 T CA -0.419 61.666 62.100 -0.026 0.000 1.109 130 T CB 1.319 70.172 68.868 -0.025 0.000 0.932 130 T HN 0.036 nan 8.240 nan 0.000 0.518 131 I N 4.236 124.790 120.570 -0.026 0.000 2.517 131 I HA 0.010 4.180 4.170 -0.000 0.000 0.285 131 I C 1.347 177.442 176.117 -0.036 0.000 1.106 131 I CA 0.316 61.597 61.300 -0.032 0.000 1.402 131 I CB 0.758 38.745 38.000 -0.021 0.000 1.399 131 I HN 0.552 nan 8.210 nan 0.000 0.535 132 V N 1.938 121.823 119.914 -0.050 0.000 3.661 132 V HA 0.418 4.538 4.120 -0.000 0.000 0.271 132 V C 0.412 176.482 176.094 -0.040 0.000 1.315 132 V CA 0.167 62.439 62.300 -0.046 0.000 1.072 132 V CB -0.307 31.481 31.823 -0.057 0.000 0.830 132 V HN 0.771 nan 8.190 nan 0.000 0.443 133 E N -0.021 120.156 120.200 -0.038 0.000 2.378 133 E HA 0.688 5.037 4.350 -0.000 0.000 0.283 133 E C -1.386 175.203 176.600 -0.018 0.000 0.979 133 E CA -0.222 56.163 56.400 -0.025 0.000 0.795 133 E CB 2.196 31.886 29.700 -0.017 0.000 1.221 133 E HN 0.443 nan 8.360 nan 0.000 0.428 134 A N 2.388 125.191 122.820 -0.028 0.000 2.303 134 A HA 0.803 5.123 4.320 -0.000 0.000 0.320 134 A C 0.013 177.559 177.584 -0.062 0.000 1.192 134 A CA 0.249 52.258 52.037 -0.047 0.000 0.821 134 A CB 1.414 20.377 19.000 -0.061 0.000 1.188 134 A HN 0.598 nan 8.150 nan 0.000 0.492 135 G N 0.340 109.091 108.800 -0.081 0.000 3.039 135 G HA2 0.642 4.602 3.960 -0.000 0.000 0.159 135 G HA3 0.642 4.602 3.960 -0.000 0.000 0.159 135 G C 0.329 175.093 174.900 -0.226 0.000 1.284 135 G CA 0.342 45.376 45.100 -0.110 0.000 0.996 135 G HN 1.082 nan 8.290 nan 0.000 0.592 136 T N -2.625 111.780 114.554 -0.248 0.000 2.880 136 T HA 0.568 4.917 4.350 -0.000 0.000 0.279 136 T C -0.453 173.970 174.700 -0.461 0.000 0.990 136 T CA -0.512 61.374 62.100 -0.358 0.000 0.938 136 T CB 0.872 69.623 68.868 -0.195 0.000 1.206 136 T HN 0.253 nan 8.240 nan 0.000 0.573 137 Y N 0.677 120.860 120.300 -0.194 0.000 2.301 137 Y HA 0.332 4.882 4.550 -0.000 0.000 0.328 137 Y C 1.279 176.849 175.900 -0.549 0.000 1.242 137 Y CA -0.828 57.035 58.100 -0.395 0.000 1.323 137 Y CB 0.107 38.415 38.460 -0.254 0.000 1.266 137 Y HN 0.643 nan 8.280 nan 0.000 0.527 138 E N 1.077 120.794 120.200 -0.805 0.000 2.481 138 E HA -0.113 4.237 4.350 -0.000 0.000 0.263 138 E C -0.055 176.327 176.600 -0.364 0.000 0.992 138 E CA 0.414 56.447 56.400 -0.612 0.000 0.938 138 E CB 0.334 29.622 29.700 -0.686 0.000 0.933 138 E HN 0.686 nan 8.360 nan 0.000 0.453 139 Q N 0.554 120.241 119.800 -0.187 0.000 2.214 139 Q HA 0.128 4.468 4.340 -0.000 0.000 0.229 139 Q C -0.231 175.748 176.000 -0.036 0.000 0.835 139 Q CA -0.071 55.683 55.803 -0.081 0.000 0.953 139 Q CB 1.314 30.011 28.738 -0.069 0.000 1.131 139 Q HN 0.462 nan 8.270 nan 0.000 0.501 140 V N -4.018 115.872 119.914 -0.040 0.000 3.040 140 V HA 1.019 5.139 4.120 -0.000 0.000 0.312 140 V C -0.034 176.073 176.094 0.022 0.000 1.115 140 V CA -0.091 62.206 62.300 -0.006 0.000 0.998 140 V CB 1.557 33.368 31.823 -0.018 0.000 1.042 140 V HN 0.224 nan 8.190 nan 0.000 0.433 141 G N 1.112 109.933 108.800 0.036 0.000 2.270 141 G HA2 0.116 4.076 3.960 -0.000 0.000 0.268 141 G HA3 0.116 4.076 3.960 -0.000 0.000 0.268 141 G C -0.829 174.103 174.900 0.055 0.000 1.312 141 G CA -0.175 44.958 45.100 0.055 0.000 1.050 141 G HN 1.279 nan 8.290 nan 0.000 0.474 142 E N -0.309 119.930 120.200 0.064 0.000 2.398 142 E HA 0.405 4.755 4.350 -0.000 0.000 0.263 142 E C -0.106 176.525 176.600 0.051 0.000 1.046 142 E CA -0.422 56.006 56.400 0.047 0.000 0.908 142 E CB 0.367 30.098 29.700 0.052 0.000 0.963 142 E HN 0.326 nan 8.360 nan 0.000 0.431 143 I N 2.718 123.311 120.570 0.037 0.000 2.441 143 I HA 0.251 4.421 4.170 -0.000 0.000 0.295 143 I C -0.168 175.970 176.117 0.034 0.000 0.994 143 I CA -0.311 61.010 61.300 0.035 0.000 1.144 143 I CB 1.420 39.436 38.000 0.028 0.000 1.314 143 I HN 0.427 nan 8.210 nan 0.000 0.445 144 S N 3.163 118.874 115.700 0.019 0.000 2.632 144 S HA 0.602 5.071 4.470 -0.000 0.000 0.289 144 S C -0.358 174.239 174.600 -0.005 0.000 1.115 144 S CA -0.526 57.679 58.200 0.007 0.000 0.889 144 S CB 2.326 65.518 63.200 -0.013 0.000 1.116 144 S HN 0.575 nan 8.310 nan 0.000 0.486 145 T N 2.323 116.870 114.554 -0.011 0.000 2.794 145 T HA 0.416 4.766 4.350 -0.000 0.000 0.280 145 T C -0.455 174.227 174.700 -0.030 0.000 0.987 145 T CA -0.427 61.664 62.100 -0.015 0.000 0.993 145 T CB 0.801 69.664 68.868 -0.009 0.000 0.939 145 T HN 0.383 nan 8.240 nan 0.000 0.449 146 L N 4.161 125.365 121.223 -0.031 0.000 2.462 146 L HA 0.289 4.628 4.340 -0.000 0.000 0.272 146 L C 1.163 178.012 176.870 -0.036 0.000 1.166 146 L CA 0.502 55.316 54.840 -0.044 0.000 0.880 146 L CB 0.248 42.283 42.059 -0.039 0.000 1.142 146 L HN 0.601 nan 8.230 nan 0.000 0.473 147 R N 2.744 123.215 120.500 -0.048 0.000 2.103 147 R HA 0.221 4.561 4.340 -0.000 0.000 0.212 147 R C -0.532 175.749 176.300 -0.032 0.000 1.107 147 R CA 0.793 56.870 56.100 -0.038 0.000 1.025 147 R CB 0.289 30.562 30.300 -0.045 0.000 0.929 147 R HN 0.830 nan 8.270 nan 0.000 0.456 148 E N -0.355 119.814 120.200 -0.051 0.000 2.378 148 E HA 0.248 4.598 4.350 -0.000 0.000 0.283 148 E C -1.311 175.233 176.600 -0.093 0.000 0.979 148 E CA -0.760 55.614 56.400 -0.043 0.000 0.795 148 E CB 1.685 31.368 29.700 -0.029 0.000 1.221 148 E HN -0.250 nan 8.360 nan 0.000 0.428 149 V N 3.594 123.441 119.914 -0.113 0.000 2.555 149 V HA 0.132 4.251 4.120 -0.000 0.000 0.286 149 V C 0.617 176.632 176.094 -0.133 0.000 1.044 149 V CA -0.370 61.785 62.300 -0.241 0.000 1.026 149 V CB 0.401 31.841 31.823 -0.640 0.000 0.981 149 V HN 0.580 nan 8.190 nan 0.000 0.480 150 L N 3.289 124.425 121.223 -0.145 0.000 2.472 150 L HA 0.191 4.531 4.340 -0.000 0.000 0.260 150 L C 1.467 178.317 176.870 -0.034 0.000 1.209 150 L CA -0.453 54.335 54.840 -0.086 0.000 0.817 150 L CB 0.173 42.166 42.059 -0.110 0.000 1.106 150 L HN 0.617 nan 8.230 nan 0.000 0.479 151 D N 0.810 121.207 120.400 -0.005 0.000 2.158 151 D HA -0.205 4.435 4.640 -0.000 0.000 0.197 151 D C 1.479 177.803 176.300 0.040 0.000 0.995 151 D CA 1.680 55.698 54.000 0.030 0.000 0.846 151 D CB -0.201 40.610 40.800 0.018 0.000 0.941 151 D HN 0.678 nan 8.370 nan 0.000 0.456 152 D N -0.283 120.128 120.400 0.017 0.000 2.263 152 D HA -0.063 4.577 4.640 -0.000 0.000 0.208 152 D C 1.661 177.990 176.300 0.049 0.000 0.971 152 D CA 1.313 55.334 54.000 0.035 0.000 0.867 152 D CB -0.669 40.153 40.800 0.037 0.000 0.929 152 D HN 0.264 nan 8.370 nan 0.000 0.492 153 G N -0.162 108.651 108.800 0.022 0.000 2.155 153 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.257 153 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.257 153 G C 0.830 175.708 174.900 -0.035 0.000 0.983 153 G CA 0.690 45.792 45.100 0.002 0.000 0.676 153 G HN 0.466 nan 8.290 nan 0.000 0.528 154 L N -1.686 119.536 121.223 -0.002 0.000 2.609 154 L HA 0.422 4.762 4.340 -0.000 0.000 0.230 154 L C 1.642 178.555 176.870 0.071 0.000 1.064 154 L CA 0.174 55.066 54.840 0.086 0.000 0.873 154 L CB 0.204 42.395 42.059 0.220 0.000 1.139 154 L HN 0.127 nan 8.230 nan 0.000 0.490 155 R N -0.237 120.215 120.500 -0.079 0.000 2.888 155 R HA 0.814 5.153 4.340 -0.000 0.000 0.266 155 R C -1.098 175.059 176.300 -0.239 0.000 1.020 155 R CA -0.523 55.447 56.100 -0.217 0.000 0.963 155 R CB 2.267 32.352 30.300 -0.357 0.000 1.197 155 R HN -0.017 nan 8.270 nan 0.000 0.481 156 A N 1.206 123.868 122.820 -0.263 0.000 2.539 156 A HA 0.566 4.886 4.320 -0.000 0.000 0.296 156 A C -1.785 175.674 177.584 -0.207 0.000 1.073 156 A CA -0.664 51.238 52.037 -0.225 0.000 0.700 156 A CB 1.616 20.486 19.000 -0.217 0.000 1.296 156 A HN 0.498 nan 8.150 nan 0.000 0.405 157 L N 1.996 123.122 121.223 -0.162 0.000 2.276 157 L HA 0.737 5.077 4.340 -0.000 0.000 0.286 157 L C -0.883 175.918 176.870 -0.116 0.000 1.061 157 L CA -0.074 54.684 54.840 -0.137 0.000 0.807 157 L CB 1.135 43.129 42.059 -0.108 0.000 1.177 157 L HN 0.494 nan 8.230 nan 0.000 0.429 158 V N 5.326 125.172 119.914 -0.113 0.000 2.876 158 V HA 0.621 4.741 4.120 -0.000 0.000 0.312 158 V C -1.069 174.980 176.094 -0.075 0.000 1.085 158 V CA -0.652 61.593 62.300 -0.092 0.000 0.945 158 V CB 2.563 34.320 31.823 -0.109 0.000 1.017 158 V HN 0.583 nan 8.190 nan 0.000 0.428 159 V N 4.288 124.168 119.914 -0.055 0.000 2.531 159 V HA 0.905 5.025 4.120 -0.000 0.000 0.301 159 V C 0.373 176.449 176.094 -0.031 0.000 1.034 159 V CA 0.464 62.735 62.300 -0.049 0.000 0.865 159 V CB 1.407 33.202 31.823 -0.046 0.000 0.995 159 V HN 0.994 nan 8.190 nan 0.000 0.424 160 G N 4.488 113.268 108.800 -0.033 0.000 2.510 160 G HA2 0.243 4.203 3.960 -0.000 0.000 0.280 160 G HA3 0.243 4.203 3.960 -0.000 0.000 0.280 160 G C 0.897 175.793 174.900 -0.007 0.000 1.386 160 G CA 0.426 45.531 45.100 0.009 0.000 1.047 160 G HN 1.038 nan 8.290 nan 0.000 0.527 161 H N -1.432 117.630 119.070 -0.012 0.000 2.357 161 H HA 0.051 4.606 4.556 -0.000 0.000 0.301 161 H C 1.639 176.962 175.328 -0.009 0.000 1.082 161 H CA 1.341 57.384 56.048 -0.008 0.000 1.342 161 H CB -0.404 29.356 29.762 -0.004 0.000 1.389 161 H HN 0.365 nan 8.280 nan 0.000 0.511 162 A N 1.034 123.417 122.820 -0.727 0.000 2.640 162 A HA 0.116 4.435 4.320 -0.000 0.000 0.282 162 A C -0.181 177.263 177.584 -0.233 0.000 1.357 162 A CA 0.149 51.940 52.037 -0.410 0.000 0.946 162 A CB -0.166 18.552 19.000 -0.470 0.000 1.065 162 A HN 0.407 nan 8.150 nan 0.000 0.541 163 D N 0.631 120.929 120.400 -0.170 0.000 2.837 163 D HA -0.134 4.505 4.640 -0.000 0.000 0.230 163 D C -0.060 176.176 176.300 -0.106 0.000 1.152 163 D CA 1.396 55.333 54.000 -0.105 0.000 0.736 163 D CB -1.190 39.566 40.800 -0.074 0.000 1.084 163 D HN 0.891 nan 8.370 nan 0.000 0.429 164 E N 0.859 120.978 120.200 -0.135 0.000 2.166 164 E HA 0.194 4.543 4.350 -0.000 0.000 0.279 164 E C -0.006 176.544 176.600 -0.082 0.000 1.095 164 E CA 0.201 56.538 56.400 -0.105 0.000 0.888 164 E CB 0.846 30.480 29.700 -0.109 0.000 1.041 164 E HN 0.225 nan 8.360 nan 0.000 0.414 165 E N 3.815 123.970 120.200 -0.075 0.000 2.283 165 E HA 0.333 4.683 4.350 -0.000 0.000 0.278 165 E C -0.147 176.401 176.600 -0.086 0.000 1.027 165 E CA -0.306 56.048 56.400 -0.076 0.000 0.843 165 E CB 1.243 30.900 29.700 -0.071 0.000 1.062 165 E HN 0.401 nan 8.360 nan 0.000 0.401 166 R N 1.647 122.087 120.500 -0.101 0.000 2.774 166 R HA 0.472 4.812 4.340 -0.000 0.000 0.272 166 R C -0.833 175.370 176.300 -0.162 0.000 1.000 166 R CA -1.010 55.014 56.100 -0.125 0.000 0.906 166 R CB 1.388 31.615 30.300 -0.122 0.000 1.227 166 R HN 0.383 nan 8.270 nan 0.000 0.468 167 I N 2.727 123.174 120.570 -0.206 0.000 2.359 167 I HA 0.359 4.529 4.170 -0.000 0.000 0.294 167 I C 0.249 176.148 176.117 -0.362 0.000 0.987 167 I CA -0.629 60.504 61.300 -0.278 0.000 1.225 167 I CB 1.352 39.165 38.000 -0.312 0.000 1.366 167 I HN 0.403 nan 8.210 nan 0.000 0.466 168 V N 2.324 122.001 119.914 -0.395 0.000 3.040 168 V HA 0.616 4.735 4.120 -0.000 0.000 0.312 168 V C -0.967 174.793 176.094 -0.556 0.000 1.115 168 V CA -1.159 60.859 62.300 -0.471 0.000 0.998 168 V CB 1.741 33.362 31.823 -0.338 0.000 1.042 168 V HN 0.692 nan 8.190 nan 0.000 0.433 169 W N 1.644 122.569 121.300 -0.625 0.000 2.170 169 W HA 0.624 5.284 4.660 -0.000 0.000 0.336 169 W C 0.004 176.136 176.519 -0.645 0.000 1.283 169 W CA -0.555 56.349 57.345 -0.734 0.000 1.224 169 W CB 0.663 29.333 29.460 -1.317 0.000 1.132 169 W HN 0.494 nan 8.180 nan 0.000 0.571 170 L N 3.677 124.846 121.223 -0.090 0.000 2.265 170 L HA 0.443 4.782 4.340 -0.000 0.000 0.288 170 L C 0.738 177.663 176.870 0.092 0.000 1.058 170 L CA -0.860 53.943 54.840 -0.062 0.000 0.809 170 L CB 0.307 42.310 42.059 -0.092 0.000 1.179 170 L HN 0.542 nan 8.230 nan 0.000 0.429 171 A N 2.864 125.753 122.820 0.114 0.000 2.406 171 A HA 0.449 4.769 4.320 -0.000 0.000 0.243 171 A C 1.375 178.923 177.584 -0.061 0.000 1.082 171 A CA 0.433 52.484 52.037 0.024 0.000 0.786 171 A CB 0.516 19.282 19.000 -0.391 0.000 1.029 171 A HN 0.956 nan 8.150 nan 0.000 0.495 172 A N 1.720 124.531 122.820 -0.015 0.000 1.915 172 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 172 A C -0.126 177.465 177.584 0.011 0.000 1.198 172 A CA 2.355 54.419 52.037 0.045 0.000 0.647 172 A CB -1.945 17.140 19.000 0.142 0.000 0.825 172 A HN 0.649 nan 8.150 nan 0.000 0.456 173 P HA -0.114 nan 4.420 nan 0.000 0.218 173 P C 1.399 178.699 177.300 -0.001 0.000 1.148 173 P CA 0.884 63.981 63.100 -0.004 0.000 0.822 173 P CB -0.140 31.545 31.700 -0.024 0.000 0.784 174 L N -1.191 120.014 121.223 -0.032 0.000 2.095 174 L HA -0.044 4.296 4.340 -0.000 0.000 0.204 174 L C 2.505 179.382 176.870 0.012 0.000 1.080 174 L CA 1.324 56.155 54.840 -0.016 0.000 0.759 174 L CB -1.204 40.822 42.059 -0.056 0.000 0.914 174 L HN -0.076 nan 8.230 nan 0.000 0.439 175 A N 0.276 123.102 122.820 0.009 0.000 1.972 175 A HA -0.148 4.171 4.320 -0.000 0.000 0.219 175 A C 2.519 180.174 177.584 0.118 0.000 1.169 175 A CA 1.609 53.679 52.037 0.056 0.000 0.635 175 A CB -0.587 18.441 19.000 0.046 0.000 0.810 175 A HN 0.393 nan 8.150 nan 0.000 0.446 176 A N -0.200 122.670 122.820 0.084 0.000 1.972 176 A HA 0.008 4.327 4.320 -0.000 0.000 0.219 176 A C 2.198 179.835 177.584 0.089 0.000 1.169 176 A CA 2.163 54.248 52.037 0.081 0.000 0.635 176 A CB -0.861 18.177 19.000 0.063 0.000 0.810 176 A HN 1.162 nan 8.150 nan 0.000 0.446 177 V N -5.944 114.030 119.914 0.099 0.000 3.307 177 V HA 0.208 4.328 4.120 -0.000 0.000 0.253 177 V C 1.331 177.524 176.094 0.165 0.000 1.149 177 V CA 0.225 62.584 62.300 0.099 0.000 1.112 177 V CB -1.122 30.745 31.823 0.073 0.000 0.777 177 V HN 0.542 nan 8.190 nan 0.000 0.464 178 F N 2.816 122.767 119.950 0.003 0.000 2.373 178 F HA -0.126 4.401 4.527 -0.000 0.000 0.150 178 F C 0.556 176.355 175.800 -0.002 0.000 1.113 178 F CA 0.350 58.349 58.000 -0.001 0.000 0.753 178 F CB -1.283 37.718 39.000 0.001 0.000 0.571 178 F HN 0.531 nan 8.300 nan 0.000 0.805 179 A N 2.297 125.260 122.820 0.239 0.000 3.455 179 A HA 0.440 4.760 4.320 -0.000 0.000 0.225 179 A C -0.063 177.577 177.584 0.093 0.000 1.052 179 A CA -0.166 51.948 52.037 0.128 0.000 1.005 179 A CB -0.202 18.824 19.000 0.043 0.000 1.318 179 A HN 0.371 nan 8.150 nan 0.000 0.639 180 D N 1.132 121.590 120.400 0.097 0.000 3.359 180 D HA -0.114 4.526 4.640 -0.000 0.000 0.212 180 D C -2.359 174.038 176.300 0.162 0.000 1.160 180 D CA 1.600 55.679 54.000 0.131 0.000 1.008 180 D CB -0.930 39.987 40.800 0.194 0.000 0.809 180 D HN 0.429 nan 8.370 nan 0.000 0.387 181 P HA -0.096 nan 4.420 nan 0.000 0.255 181 P C 0.432 177.755 177.300 0.039 0.000 1.083 181 P CA 1.705 64.838 63.100 0.055 0.000 0.755 181 P CB 0.109 31.831 31.700 0.038 0.000 0.656 201 D N 1.846 122.250 120.400 0.006 0.000 2.443 201 D HA 0.415 5.055 4.640 -0.000 0.000 0.239 201 D C 0.314 176.615 176.300 0.002 0.000 1.136 201 D CA 0.705 54.709 54.000 0.007 0.000 0.879 201 D CB 1.323 42.129 40.800 0.011 0.000 1.195 201 D HN 0.057 nan 8.370 nan 0.000 0.443 202 S N 1.496 117.200 115.700 0.007 0.000 2.489 202 S HA 0.418 4.888 4.470 -0.000 0.000 0.277 202 S C 0.075 174.681 174.600 0.010 0.000 1.230 202 S CA -0.662 57.543 58.200 0.008 0.000 1.053 202 S CB 0.428 63.636 63.200 0.013 0.000 0.955 202 S HN 0.203 nan 8.310 nan 0.000 0.488 203 L N 3.303 124.529 121.223 0.005 0.000 2.365 203 L HA 0.504 4.843 4.340 -0.000 0.000 0.273 203 L C -0.575 176.312 176.870 0.028 0.000 1.000 203 L CA -1.107 53.738 54.840 0.007 0.000 0.819 203 L CB 1.424 43.468 42.059 -0.026 0.000 1.284 203 L HN 0.426 nan 8.230 nan 0.000 0.418 204 L N 5.025 126.288 121.223 0.066 0.000 2.418 204 L HA 0.401 4.741 4.340 -0.000 0.000 0.274 204 L C -0.195 176.759 176.870 0.141 0.000 1.135 204 L CA 0.273 55.188 54.840 0.123 0.000 0.870 204 L CB 0.942 43.107 42.059 0.177 0.000 1.154 204 L HN 0.414 nan 8.230 nan 0.000 0.462 205 V N 1.577 121.558 119.914 0.113 0.000 3.040 205 V HA 0.676 4.796 4.120 -0.000 0.000 0.312 205 V C -1.020 175.152 176.094 0.131 0.000 1.115 205 V CA -0.840 61.471 62.300 0.018 0.000 0.998 205 V CB 2.002 33.795 31.823 -0.051 0.000 1.042 205 V HN 0.742 nan 8.190 nan 0.000 0.433 206 D N 1.986 122.437 120.400 0.086 0.000 2.454 206 D HA 0.327 4.967 4.640 -0.000 0.000 0.247 206 D C 1.119 177.421 176.300 0.003 0.000 1.129 206 D CA 0.408 54.497 54.000 0.149 0.000 0.877 206 D CB 1.945 42.956 40.800 0.351 0.000 1.082 206 D HN 0.938 nan 8.370 nan 0.000 0.537 207 T N 1.007 115.553 114.554 -0.013 0.000 2.995 207 T HA -0.052 4.298 4.350 -0.000 0.000 0.269 207 T C 1.478 176.110 174.700 -0.114 0.000 1.091 207 T CA 0.584 62.645 62.100 -0.066 0.000 1.128 207 T CB 0.206 69.053 68.868 -0.034 0.000 0.891 207 T HN 0.151 nan 8.240 nan 0.000 0.492 208 K N 1.657 121.985 120.400 -0.120 0.000 2.031 208 K HA 0.232 4.551 4.320 -0.000 0.000 0.205 208 K C 2.672 178.782 176.600 -0.818 0.000 1.049 208 K CA 1.319 57.451 56.287 -0.259 0.000 0.939 208 K CB -0.710 31.781 32.500 -0.015 0.000 0.717 208 K HN 0.492 nan 8.250 nan 0.000 0.438 209 A N 0.414 122.808 122.820 -0.710 0.000 2.067 209 A HA 0.135 4.455 4.320 -0.000 0.000 0.217 209 A C 1.302 178.774 177.584 -0.186 0.000 1.156 209 A CA 1.242 52.874 52.037 -0.674 0.000 0.683 209 A CB -0.345 18.608 19.000 -0.079 0.000 0.808 209 A HN 0.422 nan 8.150 nan 0.000 0.455 210 G N -2.428 106.278 108.800 -0.156 0.000 2.204 210 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 210 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 210 G C -0.302 174.489 174.900 -0.182 0.000 1.062 210 G CA 0.318 45.324 45.100 -0.156 0.000 0.798 210 G HN 0.484 nan 8.290 nan 0.000 0.496 211 Y N -0.391 119.778 120.300 -0.218 0.000 2.499 211 Y HA 0.656 5.206 4.550 -0.000 0.000 0.347 211 Y C 0.312 175.804 175.900 -0.680 0.000 0.987 211 Y CA -0.057 57.797 58.100 -0.410 0.000 1.044 211 Y CB 2.349 40.448 38.460 -0.603 0.000 1.245 211 Y HN 0.613 nan 8.280 nan 0.000 0.461 212 A N 3.204 125.750 122.820 -0.457 0.000 2.330 212 A HA 0.639 4.959 4.320 -0.000 0.000 0.327 212 A C -0.998 176.341 177.584 -0.409 0.000 1.155 212 A CA -0.353 51.440 52.037 -0.406 0.000 0.803 212 A CB 0.257 19.125 19.000 -0.220 0.000 1.208 212 A HN 0.862 nan 8.150 nan 0.000 0.477 213 F N 0.323 120.276 119.950 0.005 0.000 2.619 213 F HA 0.338 4.865 4.527 -0.001 0.000 0.281 213 F C 0.932 176.650 175.800 -0.136 0.000 1.065 213 F CA 0.331 58.266 58.000 -0.109 0.000 1.304 213 F CB 0.756 39.734 39.000 -0.036 0.000 1.059 213 F HN 0.607 nan 8.300 nan 0.000 0.648 214 E N 0.486 120.767 120.200 0.134 0.000 2.352 214 E HA 0.295 4.645 4.350 -0.000 0.000 0.280 214 E C -1.215 175.415 176.600 0.051 0.000 0.930 214 E CA -0.821 55.627 56.400 0.080 0.000 0.765 214 E CB 2.108 31.871 29.700 0.106 0.000 1.219 214 E HN -0.034 nan 8.360 nan 0.000 0.434 215 R N 4.502 125.022 120.500 0.034 0.000 2.297 215 R HA 0.391 4.731 4.340 -0.000 0.000 0.308 215 R C -0.676 175.642 176.300 0.030 0.000 1.029 215 R CA -0.466 55.650 56.100 0.027 0.000 0.929 215 R CB 0.619 30.933 30.300 0.022 0.000 1.046 215 R HN 0.375 nan 8.270 nan 0.000 0.461 216 I N 6.414 127.000 120.570 0.027 0.000 2.362 216 I HA 0.341 4.511 4.170 -0.000 0.000 0.289 216 I C -2.043 174.086 176.117 0.020 0.000 0.994 216 I CA -2.941 58.374 61.300 0.025 0.000 1.158 216 I CB 1.166 39.182 38.000 0.026 0.000 1.315 216 I HN 0.543 nan 8.210 nan 0.000 0.451 217 P HA 0.133 nan 4.420 nan 0.000 0.268 217 P C 0.532 177.841 177.300 0.013 0.000 1.208 217 P CA -0.036 63.073 63.100 0.015 0.000 0.777 217 P CB 1.067 32.775 31.700 0.014 0.000 0.875 218 K N 1.645 122.053 120.400 0.012 0.000 2.137 218 K HA 0.347 4.666 4.320 -0.000 0.000 0.202 218 K C 0.409 177.014 176.600 0.009 0.000 1.052 218 K CA 0.835 57.128 56.287 0.011 0.000 0.961 218 K CB 0.024 32.530 32.500 0.010 0.000 0.741 218 K HN 0.663 nan 8.250 nan 0.000 0.452 219 A N 1.347 124.172 122.820 0.008 0.000 2.435 219 A HA -0.072 4.248 4.320 -0.000 0.000 0.686 219 A C -0.776 176.813 177.584 0.009 0.000 0.138 219 A CA -0.226 51.816 52.037 0.009 0.000 0.025 219 A CB -0.898 18.108 19.000 0.010 0.000 3.974 219 A HN 0.365 nan 8.150 nan 0.000 0.548 220 E N 0.000 120.205 120.200 0.009 0.000 2.725 220 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 220 E CA 0.000 56.405 56.400 0.009 0.000 0.976 220 E CB 0.000 29.706 29.700 0.010 0.000 0.812 220 E HN 0.000 nan 8.360 nan 0.000 0.440