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 2a4d_1_A DATA FIRST_RESID 82 DATA SEQUENCE GVKVPRNFRL LEELEEGQKG VGDGTVSWGL EDDEDMTLTR WTGMIIGPPR DATA SEQUENCE TIYENRIYSL KIECGPKYPE APPFVRFVTK INMNGVNSSN GVVDPRAISV DATA SEQUENCE LAKWQNSYSI KVVLQELRRL MMSKENMKLP QPPEGQCYS 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 82 G HA2 0.000 nan 3.960 nan 0.000 0.244 82 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 82 G C 0.000 174.910 174.900 0.016 0.000 0.946 82 G CA 0.000 45.107 45.100 0.012 0.000 0.502 83 V N 3.128 123.049 119.914 0.012 0.000 2.405 83 V HA 0.347 4.467 4.120 0.000 0.000 0.264 83 V C -0.142 175.965 176.094 0.023 0.000 1.048 83 V CA 0.081 62.388 62.300 0.011 0.000 0.966 83 V CB 0.914 32.734 31.823 -0.005 0.000 1.015 83 V HN 0.302 nan 8.190 nan 0.000 0.477 84 K N 4.301 124.724 120.400 0.037 0.000 2.292 84 K HA 0.326 4.646 4.320 0.000 0.000 0.270 84 K C 0.780 177.423 176.600 0.070 0.000 1.062 84 K CA -0.408 55.912 56.287 0.055 0.000 0.916 84 K CB 1.897 34.437 32.500 0.066 0.000 1.166 84 K HN 0.439 nan 8.250 nan 0.000 0.458 85 V N 4.804 124.766 119.914 0.081 0.000 2.252 85 V HA -0.218 3.902 4.120 0.000 0.000 0.249 85 V C -1.021 175.224 176.094 0.251 0.000 1.056 85 V CA 1.831 64.206 62.300 0.125 0.000 1.022 85 V CB -0.966 30.960 31.823 0.172 0.000 0.641 85 V HN 0.635 nan 8.190 nan 0.000 0.445 86 P HA -0.174 nan 4.420 nan 0.000 0.215 86 P C 1.745 179.169 177.300 0.207 0.000 1.153 86 P CA 1.523 64.751 63.100 0.214 0.000 0.853 86 P CB -0.145 31.624 31.700 0.116 0.000 0.788 87 R N -0.168 120.432 120.500 0.167 0.000 2.080 87 R HA -0.167 4.173 4.340 0.000 0.000 0.236 87 R C 1.821 178.249 176.300 0.213 0.000 1.137 87 R CA 2.041 58.255 56.100 0.190 0.000 0.943 87 R CB -0.690 29.713 30.300 0.171 0.000 0.846 87 R HN 0.083 nan 8.270 nan 0.000 0.431 88 N N -0.176 118.616 118.700 0.154 0.000 2.188 88 N HA -0.099 4.641 4.740 0.000 0.000 0.184 88 N C 1.486 177.065 175.510 0.114 0.000 1.018 88 N CA 1.265 54.376 53.050 0.103 0.000 0.858 88 N CB -0.331 38.156 38.487 0.000 0.000 0.989 88 N HN 0.173 nan 8.380 nan 0.000 0.426 89 F N 0.909 120.921 119.950 0.102 0.000 2.095 89 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 89 F C 2.550 178.420 175.800 0.116 0.000 1.104 89 F CA 1.085 59.141 58.000 0.094 0.000 1.232 89 F CB -0.010 39.031 39.000 0.068 0.000 0.987 89 F HN -0.017 nan 8.300 nan 0.000 0.475 90 R N 0.945 121.643 120.500 0.330 0.000 2.081 90 R HA -0.150 4.190 4.340 0.000 0.000 0.235 90 R C 1.902 178.363 176.300 0.269 0.000 1.131 90 R CA 1.644 57.894 56.100 0.249 0.000 0.960 90 R CB -0.988 29.431 30.300 0.198 0.000 0.856 90 R HN 0.338 nan 8.270 nan 0.000 0.436 91 L N -0.044 121.361 121.223 0.303 0.000 2.141 91 L HA -0.087 4.253 4.340 0.000 0.000 0.209 91 L C 2.293 179.399 176.870 0.393 0.000 1.094 91 L CA 0.903 55.955 54.840 0.353 0.000 0.763 91 L CB -0.339 41.967 42.059 0.413 0.000 0.908 91 L HN 0.220 nan 8.230 nan 0.000 0.437 92 L N -0.588 120.811 121.223 0.293 0.000 2.093 92 L HA -0.198 4.142 4.340 0.000 0.000 0.208 92 L C 2.509 179.536 176.870 0.262 0.000 1.085 92 L CA 1.244 56.235 54.840 0.251 0.000 0.755 92 L CB -0.437 41.719 42.059 0.163 0.000 0.904 92 L HN 0.298 nan 8.230 nan 0.000 0.435 93 E N 0.056 120.410 120.200 0.257 0.000 2.058 93 E HA -0.244 4.106 4.350 0.000 0.000 0.194 93 E C 2.059 178.812 176.600 0.255 0.000 0.997 93 E CA 1.295 57.830 56.400 0.224 0.000 0.801 93 E CB -0.061 29.752 29.700 0.189 0.000 0.746 93 E HN 0.521 nan 8.360 nan 0.000 0.450 94 E N 0.507 120.871 120.200 0.273 0.000 2.110 94 E HA -0.201 4.149 4.350 0.000 0.000 0.193 94 E C 2.153 179.103 176.600 0.583 0.000 0.988 94 E CA 0.583 57.180 56.400 0.328 0.000 0.804 94 E CB -0.073 29.643 29.700 0.028 0.000 0.745 94 E HN 0.103 nan 8.360 nan 0.000 0.458 95 L N 1.740 123.316 121.223 0.588 0.000 1.994 95 L HA -0.205 4.135 4.340 0.000 0.000 0.208 95 L C 2.337 179.383 176.870 0.292 0.000 1.071 95 L CA 2.014 57.193 54.840 0.566 0.000 0.745 95 L CB -0.533 41.781 42.059 0.425 0.000 0.892 95 L HN 0.069 nan 8.230 nan 0.000 0.431 96 E N -0.677 119.661 120.200 0.230 0.000 2.085 96 E HA -0.321 4.029 4.350 0.000 0.000 0.194 96 E C 2.135 178.804 176.600 0.116 0.000 0.994 96 E CA 1.651 58.135 56.400 0.140 0.000 0.801 96 E CB -0.195 29.585 29.700 0.133 0.000 0.743 96 E HN 0.671 nan 8.360 nan 0.000 0.453 97 E N -0.738 119.577 120.200 0.191 0.000 2.077 97 E HA -0.145 4.205 4.350 0.000 0.000 0.193 97 E C 1.959 178.552 176.600 -0.012 0.000 0.989 97 E CA 1.151 57.660 56.400 0.182 0.000 0.800 97 E CB -0.317 29.590 29.700 0.345 0.000 0.746 97 E HN 0.400 nan 8.360 nan 0.000 0.452 98 G N 0.003 108.712 108.800 -0.152 0.000 2.471 98 G HA2 -0.258 3.702 3.960 0.000 0.000 0.219 98 G HA3 -0.258 3.702 3.960 0.000 0.000 0.219 98 G C 1.309 175.932 174.900 -0.463 0.000 1.125 98 G CA 0.445 45.000 45.100 -0.909 0.000 0.775 98 G HN 0.276 nan 8.290 nan 0.000 0.548 99 Q N -0.692 118.994 119.800 -0.191 0.000 2.389 99 Q HA 0.113 4.453 4.340 0.000 0.000 0.204 99 Q C 1.182 177.120 176.000 -0.103 0.000 0.944 99 Q CA 0.373 56.104 55.803 -0.119 0.000 0.908 99 Q CB 0.225 28.937 28.738 -0.043 0.000 1.002 99 Q HN 0.442 nan 8.270 nan 0.000 0.493 100 K N -0.019 120.320 120.400 -0.101 0.000 2.166 100 K HA 0.411 4.731 4.320 0.000 0.000 0.245 100 K C -0.105 176.440 176.600 -0.091 0.000 0.967 100 K CA -0.562 55.684 56.287 -0.069 0.000 0.863 100 K CB 1.234 33.719 32.500 -0.025 0.000 1.107 100 K HN 0.000 nan 8.250 nan 0.000 0.436 101 G N 0.968 109.733 108.800 -0.059 0.000 2.464 101 G HA2 0.217 4.177 3.960 0.000 0.000 0.231 101 G HA3 0.217 4.177 3.960 0.000 0.000 0.231 101 G C -0.862 174.021 174.900 -0.029 0.000 1.267 101 G CA -0.258 44.813 45.100 -0.049 0.000 0.863 101 G HN 0.452 nan 8.290 nan 0.000 0.559 102 V N 2.681 122.587 119.914 -0.013 0.000 2.841 102 V HA 0.794 4.914 4.120 0.000 0.000 0.310 102 V C 0.971 177.118 176.094 0.088 0.000 1.090 102 V CA 1.223 63.559 62.300 0.059 0.000 0.930 102 V CB 1.293 33.187 31.823 0.118 0.000 1.014 102 V HN 2.437 nan 8.190 nan 0.000 0.425 103 G N 5.763 114.620 108.800 0.095 0.000 2.651 103 G HA2 -0.358 3.602 3.960 0.000 0.000 0.315 103 G HA3 -0.358 3.602 3.960 0.000 0.000 0.315 103 G C 0.410 175.341 174.900 0.052 0.000 1.258 103 G CA 1.234 46.380 45.100 0.076 0.000 1.002 103 G HN 1.845 nan 8.290 nan 0.000 0.551 104 D N 1.067 121.497 120.400 0.050 0.000 2.340 104 D HA 0.400 5.040 4.640 0.000 0.000 0.217 104 D C 1.759 178.082 176.300 0.037 0.000 1.081 104 D CA 1.134 55.156 54.000 0.038 0.000 0.842 104 D CB -0.252 40.567 40.800 0.032 0.000 0.934 104 D HN 2.158 nan 8.370 nan 0.000 0.511 105 G N 0.278 109.104 108.800 0.043 0.000 2.179 105 G HA2 -0.346 3.614 3.960 0.000 0.000 0.260 105 G HA3 -0.346 3.614 3.960 0.000 0.000 0.260 105 G C 1.103 176.028 174.900 0.041 0.000 0.977 105 G CA 0.877 45.996 45.100 0.032 0.000 0.641 105 G HN 0.654 nan 8.290 nan 0.000 0.533 106 T N -2.158 112.430 114.554 0.057 0.000 3.086 106 T HA 0.517 4.867 4.350 0.000 0.000 0.250 106 T C 0.816 175.567 174.700 0.084 0.000 1.074 106 T CA 0.958 63.096 62.100 0.063 0.000 0.988 106 T CB 0.429 69.331 68.868 0.058 0.000 0.988 106 T HN 1.730 nan 8.240 nan 0.000 0.530 107 V N -1.972 118.008 119.914 0.111 0.000 2.962 107 V HA 0.938 5.058 4.120 0.000 0.000 0.313 107 V C -0.986 175.224 176.094 0.193 0.000 1.099 107 V CA -0.885 61.510 62.300 0.158 0.000 0.971 107 V CB 2.107 34.036 31.823 0.176 0.000 1.028 107 V HN 0.229 nan 8.190 nan 0.000 0.430 108 S N 1.690 117.515 115.700 0.207 0.000 2.607 108 S HA 0.930 5.400 4.470 0.000 0.000 0.273 108 S C -1.423 173.351 174.600 0.289 0.000 1.148 108 S CA -0.457 57.785 58.200 0.069 0.000 0.833 108 S CB 1.867 65.025 63.200 -0.071 0.000 1.130 108 S HN 1.547 nan 8.310 nan 0.000 0.470 109 W N -0.616 120.735 121.300 0.085 0.000 3.137 109 W HA 0.854 5.514 4.660 0.000 0.000 0.324 109 W C -0.460 176.200 176.519 0.236 0.000 1.253 109 W CA -0.715 56.719 57.345 0.149 0.000 1.183 109 W CB 0.667 30.200 29.460 0.122 0.000 1.424 109 W HN 1.010 nan 8.180 nan 0.000 0.566 110 G N 0.451 109.543 108.800 0.486 0.000 2.550 110 G HA2 0.524 4.484 3.960 0.000 0.000 0.293 110 G HA3 0.524 4.484 3.960 0.000 0.000 0.293 110 G C -2.038 172.945 174.900 0.139 0.000 1.402 110 G CA -1.379 43.905 45.100 0.306 0.000 0.784 110 G HN 0.779 nan 8.290 nan 0.000 0.482 111 L N 0.633 121.687 121.223 -0.282 0.000 2.397 111 L HA 0.253 4.593 4.340 0.000 0.000 0.271 111 L C 1.831 178.555 176.870 -0.244 0.000 1.148 111 L CA -0.162 54.339 54.840 -0.566 0.000 0.825 111 L CB 1.606 43.319 42.059 -0.577 0.000 1.117 111 L HN 0.989 nan 8.230 nan 0.000 0.456 112 E N 1.211 121.285 120.200 -0.211 0.000 2.072 112 E HA -0.166 4.184 4.350 0.000 0.000 0.191 112 E C 0.105 176.648 176.600 -0.096 0.000 0.985 112 E CA 0.898 57.244 56.400 -0.090 0.000 0.801 112 E CB 0.383 30.054 29.700 -0.048 0.000 0.750 112 E HN 0.571 nan 8.360 nan 0.000 0.452 113 D N -0.232 120.087 120.400 -0.135 0.000 2.549 113 D HA 0.066 4.706 4.640 0.000 0.000 0.251 113 D C -0.623 175.596 176.300 -0.134 0.000 1.153 113 D CA -0.432 53.504 54.000 -0.106 0.000 0.861 113 D CB 1.564 42.313 40.800 -0.085 0.000 1.207 113 D HN -0.121 nan 8.370 nan 0.000 0.543 114 D N 2.332 122.667 120.400 -0.109 0.000 2.384 114 D HA -0.089 4.551 4.640 0.000 0.000 0.222 114 D C 0.840 177.084 176.300 -0.095 0.000 0.976 114 D CA 1.001 54.936 54.000 -0.109 0.000 0.915 114 D CB 0.504 41.257 40.800 -0.078 0.000 0.896 114 D HN 0.554 nan 8.370 nan 0.000 0.523 115 E N -0.568 119.581 120.200 -0.084 0.000 2.489 115 E HA 0.021 4.371 4.350 0.000 0.000 0.204 115 E C 0.122 176.679 176.600 -0.072 0.000 1.006 115 E CA -0.157 56.203 56.400 -0.067 0.000 0.936 115 E CB 0.364 30.034 29.700 -0.050 0.000 1.002 115 E HN 0.056 nan 8.360 nan 0.000 0.488 116 D N 1.393 121.735 120.400 -0.095 0.000 2.429 116 D HA -0.062 4.578 4.640 0.000 0.000 0.253 116 D C 0.829 177.073 176.300 -0.094 0.000 1.294 116 D CA 0.175 54.118 54.000 -0.095 0.000 1.063 116 D CB 0.375 41.099 40.800 -0.127 0.000 1.096 116 D HN -0.063 nan 8.370 nan 0.000 0.516 117 M N 1.933 121.496 119.600 -0.062 0.000 2.549 117 M HA -0.087 4.393 4.480 0.000 0.000 0.260 117 M C 1.936 178.217 176.300 -0.032 0.000 1.076 117 M CA 0.841 56.112 55.300 -0.048 0.000 1.090 117 M CB -1.274 31.304 32.600 -0.036 0.000 1.418 117 M HN 0.465 nan 8.290 nan 0.000 0.486 118 T N -2.421 112.116 114.554 -0.028 0.000 3.085 118 T HA 0.107 4.457 4.350 0.000 0.000 0.263 118 T C 1.110 175.825 174.700 0.024 0.000 1.127 118 T CA 0.043 62.143 62.100 0.000 0.000 1.103 118 T CB -0.316 68.553 68.868 0.002 0.000 0.921 118 T HN 0.504 nan 8.240 nan 0.000 0.510 119 L N 0.411 121.619 121.223 -0.025 0.000 3.865 119 L HA -0.220 4.120 4.340 0.000 0.000 0.408 119 L C 1.213 178.160 176.870 0.128 0.000 1.209 119 L CA 0.550 55.384 54.840 -0.009 0.000 0.940 119 L CB -2.949 39.205 42.059 0.159 0.000 1.971 119 L HN 0.325 nan 8.230 nan 0.000 0.899 120 T N -1.940 112.629 114.554 0.025 0.000 2.953 120 T HA 0.086 4.436 4.350 0.000 0.000 0.247 120 T C 1.018 175.814 174.700 0.160 0.000 1.029 120 T CA 0.689 62.853 62.100 0.108 0.000 1.144 120 T CB 0.117 69.013 68.868 0.046 0.000 0.870 120 T HN 0.289 nan 8.240 nan 0.000 0.446 121 R N 0.603 121.100 120.500 -0.006 0.000 2.229 121 R HA 0.367 4.707 4.340 0.000 0.000 0.328 121 R C -1.561 174.673 176.300 -0.110 0.000 1.009 121 R CA -0.403 55.714 56.100 0.029 0.000 0.864 121 R CB 0.796 31.091 30.300 -0.009 0.000 1.085 121 R HN 0.240 nan 8.270 nan 0.000 0.453 122 W N 0.721 122.014 121.300 -0.011 0.000 2.781 122 W HA 0.338 4.997 4.660 -0.001 0.000 0.345 122 W C -0.150 176.382 176.519 0.021 0.000 1.085 122 W CA -0.573 56.783 57.345 0.018 0.000 1.198 122 W CB 1.826 31.296 29.460 0.016 0.000 1.423 122 W HN 0.273 nan 8.180 nan 0.000 0.532 123 T N 1.838 116.555 114.554 0.271 0.000 2.799 123 T HA 0.599 4.949 4.350 0.000 0.000 0.286 123 T C 0.230 175.076 174.700 0.243 0.000 0.973 123 T CA -0.418 61.793 62.100 0.186 0.000 1.035 123 T CB 0.908 69.846 68.868 0.115 0.000 0.932 123 T HN 0.593 nan 8.240 nan 0.000 0.469 124 G N 2.178 111.068 108.800 0.150 0.000 2.441 124 G HA2 0.711 4.671 3.960 0.000 0.000 0.334 124 G HA3 0.711 4.671 3.960 0.000 0.000 0.334 124 G C -1.103 173.859 174.900 0.102 0.000 1.161 124 G CA -0.662 44.523 45.100 0.143 0.000 0.935 124 G HN 0.667 nan 8.290 nan 0.000 0.488 125 M N 1.187 120.865 119.600 0.129 0.000 2.378 125 M HA 0.597 5.077 4.480 0.000 0.000 0.289 125 M C -1.818 174.558 176.300 0.127 0.000 1.136 125 M CA -0.717 54.653 55.300 0.116 0.000 0.917 125 M CB 2.256 34.917 32.600 0.102 0.000 1.669 125 M HN 0.383 nan 8.290 nan 0.000 0.461 126 I N 4.811 125.476 120.570 0.158 0.000 2.466 126 I HA 0.374 4.544 4.170 0.000 0.000 0.289 126 I C -0.569 175.667 176.117 0.199 0.000 1.026 126 I CA -0.953 60.440 61.300 0.154 0.000 1.078 126 I CB 2.060 40.137 38.000 0.130 0.000 1.249 126 I HN 0.536 nan 8.210 nan 0.000 0.429 127 I N 4.724 125.381 120.570 0.145 0.000 2.452 127 I HA 0.123 4.293 4.170 0.000 0.000 0.287 127 I C 1.195 177.418 176.117 0.178 0.000 1.079 127 I CA 0.174 61.562 61.300 0.148 0.000 1.387 127 I CB 0.422 38.480 38.000 0.097 0.000 1.404 127 I HN 0.658 nan 8.210 nan 0.000 0.522 128 G N 8.889 117.849 108.800 0.266 0.000 2.305 128 G HA2 0.217 4.177 3.960 0.000 0.000 0.243 128 G HA3 0.217 4.177 3.960 0.000 0.000 0.243 128 G C -2.552 172.462 174.900 0.191 0.000 1.288 128 G CA -0.500 44.778 45.100 0.296 0.000 0.901 128 G HN 0.387 nan 8.290 nan 0.000 0.516 129 P HA 0.190 nan 4.420 nan 0.000 0.276 129 P C -2.264 175.108 177.300 0.120 0.000 1.230 129 P CA -1.068 62.103 63.100 0.120 0.000 0.776 129 P CB 0.724 32.486 31.700 0.103 0.000 0.888 130 P HA 0.024 nan 4.420 nan 0.000 0.268 130 P C 0.065 177.400 177.300 0.058 0.000 1.208 130 P CA 0.392 63.532 63.100 0.066 0.000 0.777 130 P CB 0.208 31.938 31.700 0.050 0.000 0.875 131 R N -1.935 118.591 120.500 0.044 0.000 3.770 131 R HA -0.119 4.221 4.340 0.000 0.000 0.305 131 R C 0.300 176.618 176.300 0.030 0.000 1.184 131 R CA 1.369 57.487 56.100 0.030 0.000 0.823 131 R CB -3.222 27.093 30.300 0.026 0.000 1.285 131 R HN 0.762 nan 8.270 nan 0.000 0.499 132 T N -4.710 109.869 114.554 0.041 0.000 2.865 132 T HA 0.588 4.938 4.350 0.000 0.000 0.294 132 T C 1.017 175.688 174.700 -0.049 0.000 1.119 132 T CA -0.617 61.493 62.100 0.016 0.000 1.007 132 T CB 1.554 70.497 68.868 0.126 0.000 1.225 132 T HN -0.099 nan 8.240 nan 0.000 0.515 133 I N 0.288 120.727 120.570 -0.218 0.000 2.567 133 I HA 0.023 4.193 4.170 0.000 0.000 0.257 133 I C 1.143 177.116 176.117 -0.241 0.000 1.184 133 I CA 1.130 62.255 61.300 -0.291 0.000 1.451 133 I CB -0.677 37.052 38.000 -0.452 0.000 1.089 133 I HN 0.716 nan 8.210 nan 0.000 0.441 134 Y N 0.390 120.721 120.300 0.052 0.000 2.546 134 Y HA 0.136 4.686 4.550 0.000 0.000 0.287 134 Y C 1.335 177.332 175.900 0.161 0.000 1.158 134 Y CA -0.206 57.971 58.100 0.130 0.000 1.307 134 Y CB -0.890 37.584 38.460 0.024 0.000 1.036 134 Y HN 0.200 nan 8.280 nan 0.000 0.532 135 E N 1.536 121.855 120.200 0.199 0.000 2.442 135 E HA -0.123 4.227 4.350 0.000 0.000 0.262 135 E C 0.239 176.914 176.600 0.125 0.000 1.004 135 E CA 0.313 56.801 56.400 0.147 0.000 0.928 135 E CB 0.143 29.895 29.700 0.086 0.000 0.937 135 E HN 0.339 nan 8.360 nan 0.000 0.446 136 N N 1.876 120.640 118.700 0.108 0.000 2.782 136 N HA -0.197 4.543 4.740 0.000 0.000 0.251 136 N C -1.035 174.516 175.510 0.069 0.000 1.101 136 N CA 1.126 54.220 53.050 0.074 0.000 0.764 136 N CB -0.902 37.614 38.487 0.048 0.000 1.122 136 N HN 0.531 nan 8.380 nan 0.000 0.561 137 R N -0.041 120.528 120.500 0.115 0.000 2.803 137 R HA 0.699 5.039 4.340 0.000 0.000 0.276 137 R C 0.118 176.441 176.300 0.038 0.000 0.978 137 R CA -0.720 55.398 56.100 0.031 0.000 0.939 137 R CB 1.718 32.034 30.300 0.025 0.000 1.179 137 R HN 0.003 nan 8.270 nan 0.000 0.472 138 I N 1.621 122.120 120.570 -0.118 0.000 2.493 138 I HA 0.356 4.526 4.170 0.000 0.000 0.298 138 I C -0.983 174.958 176.117 -0.293 0.000 0.998 138 I CA -0.887 60.386 61.300 -0.044 0.000 1.137 138 I CB 1.396 39.392 38.000 -0.007 0.000 1.310 138 I HN 0.409 nan 8.210 nan 0.000 0.445 139 Y N 3.015 123.382 120.300 0.112 0.000 2.341 139 Y HA 0.377 4.927 4.550 -0.000 0.000 0.338 139 Y C 0.301 176.278 175.900 0.128 0.000 0.965 139 Y CA -0.435 57.768 58.100 0.173 0.000 1.108 139 Y CB 2.030 40.665 38.460 0.291 0.000 1.180 139 Y HN 0.421 nan 8.280 nan 0.000 0.458 140 S N 3.870 119.692 115.700 0.203 0.000 2.565 140 S HA 0.782 5.252 4.470 0.000 0.000 0.290 140 S C -0.974 173.683 174.600 0.095 0.000 1.150 140 S CA -0.551 57.723 58.200 0.123 0.000 1.058 140 S CB 0.838 64.089 63.200 0.086 0.000 1.032 140 S HN 0.410 nan 8.310 nan 0.000 0.510 141 L N 2.111 123.329 121.223 -0.008 0.000 2.393 141 L HA 0.552 4.892 4.340 0.000 0.000 0.260 141 L C -0.565 176.283 176.870 -0.037 0.000 1.002 141 L CA -0.550 54.216 54.840 -0.123 0.000 0.818 141 L CB 1.715 43.558 42.059 -0.361 0.000 1.369 141 L HN 0.436 nan 8.230 nan 0.000 0.412 142 K N 2.076 122.446 120.400 -0.050 0.000 2.206 142 K HA 0.763 5.083 4.320 0.000 0.000 0.264 142 K C -1.302 175.264 176.600 -0.057 0.000 0.967 142 K CA -0.382 55.906 56.287 0.002 0.000 0.844 142 K CB 1.900 34.431 32.500 0.053 0.000 1.099 142 K HN 0.403 nan 8.250 nan 0.000 0.441 143 I N 2.304 122.887 120.570 0.021 0.000 2.466 143 I HA 0.225 4.395 4.170 0.000 0.000 0.289 143 I C -0.518 175.649 176.117 0.083 0.000 1.026 143 I CA -0.596 60.686 61.300 -0.030 0.000 1.078 143 I CB 1.992 39.937 38.000 -0.092 0.000 1.249 143 I HN 0.464 nan 8.210 nan 0.000 0.429 144 E N 5.213 125.457 120.200 0.073 0.000 2.165 144 E HA 0.384 4.734 4.350 0.000 0.000 0.266 144 E C -1.415 175.173 176.600 -0.019 0.000 0.889 144 E CA -0.621 55.847 56.400 0.114 0.000 0.756 144 E CB 2.099 31.914 29.700 0.191 0.000 1.131 144 E HN 0.523 nan 8.360 nan 0.000 0.411 145 C N 3.777 123.033 119.300 -0.073 0.000 2.223 145 C HA 0.466 4.926 4.460 0.000 0.000 0.324 145 C C 1.042 175.999 174.990 -0.056 0.000 1.196 145 C CA -0.663 58.176 59.018 -0.297 0.000 1.628 145 C CB -0.320 27.007 27.740 -0.688 0.000 2.229 145 C HN 0.827 nan 8.230 nan 0.000 0.486 146 G N 3.843 112.647 108.800 0.006 0.000 2.588 146 G HA2 0.359 4.319 3.960 0.000 0.000 0.278 146 G HA3 0.359 4.319 3.960 0.000 0.000 0.278 146 G C -1.374 173.580 174.900 0.090 0.000 1.307 146 G CA -0.613 44.513 45.100 0.044 0.000 1.016 146 G HN 0.403 nan 8.290 nan 0.000 0.503 147 P HA -0.099 nan 4.420 nan 0.000 0.217 147 P C 1.433 178.783 177.300 0.084 0.000 1.151 147 P CA 1.468 64.608 63.100 0.066 0.000 0.849 147 P CB 0.216 31.938 31.700 0.038 0.000 0.787 148 K N -2.838 117.610 120.400 0.081 0.000 2.374 148 K HA 0.037 4.357 4.320 0.000 0.000 0.196 148 K C 0.520 177.180 176.600 0.099 0.000 1.023 148 K CA -0.326 56.003 56.287 0.071 0.000 1.103 148 K CB -0.136 32.385 32.500 0.036 0.000 0.848 148 K HN 0.212 nan 8.250 nan 0.000 0.528 149 Y N 4.130 124.433 120.300 0.005 0.000 2.597 149 Y HA -0.026 4.524 4.550 -0.001 0.000 0.336 149 Y C -1.622 174.326 175.900 0.080 0.000 1.216 149 Y CA -1.340 56.774 58.100 0.022 0.000 1.463 149 Y CB 0.808 39.264 38.460 -0.008 0.000 1.303 149 Y HN -0.035 nan 8.280 nan 0.000 0.576 150 P HA 0.026 nan 4.420 nan 0.000 0.258 150 P C 0.037 177.309 177.300 -0.046 0.000 1.416 150 P CA 0.448 63.089 63.100 -0.765 0.000 0.927 150 P CB 0.524 31.844 31.700 -0.634 0.000 1.444 151 E N 0.281 120.484 120.200 0.005 0.000 2.216 151 E HA 0.072 4.422 4.350 0.000 0.000 0.192 151 E C 1.027 177.716 176.600 0.147 0.000 0.988 151 E CA 0.410 56.864 56.400 0.091 0.000 0.834 151 E CB -0.014 29.708 29.700 0.038 0.000 0.772 151 E HN 0.254 nan 8.360 nan 0.000 0.479 152 A N 2.471 125.295 122.820 0.006 0.000 2.350 152 A HA 0.521 4.841 4.320 0.000 0.000 0.324 152 A C -2.510 174.698 177.584 -0.626 0.000 1.118 152 A CA -1.754 50.186 52.037 -0.161 0.000 0.783 152 A CB 1.177 20.132 19.000 -0.075 0.000 1.236 152 A HN -0.174 nan 8.150 nan 0.000 0.457 153 P HA 0.255 nan 4.420 nan 0.000 0.272 153 P C -2.648 174.256 177.300 -0.660 0.000 1.230 153 P CA -0.848 61.287 63.100 -1.608 0.000 0.788 153 P CB -0.072 31.096 31.700 -0.887 0.000 0.949 154 P HA 0.204 nan 4.420 nan 0.000 0.276 154 P C -0.689 176.535 177.300 -0.126 0.000 1.244 154 P CA -0.280 62.669 63.100 -0.251 0.000 0.801 154 P CB 0.373 31.892 31.700 -0.301 0.000 1.006 155 F N 2.329 122.180 119.950 -0.166 0.000 2.410 155 F HA 0.384 4.912 4.527 0.001 0.000 0.348 155 F C -0.876 174.862 175.800 -0.103 0.000 1.106 155 F CA -0.344 57.588 58.000 -0.113 0.000 1.163 155 F CB 0.594 39.547 39.000 -0.078 0.000 1.129 155 F HN -0.002 nan 8.300 nan 0.000 0.516 156 V N 6.982 126.399 119.914 -0.829 0.000 2.638 156 V HA 0.604 4.724 4.120 0.000 0.000 0.306 156 V C -0.877 174.748 176.094 -0.783 0.000 1.052 156 V CA -0.934 60.976 62.300 -0.650 0.000 0.885 156 V CB 1.941 33.545 31.823 -0.365 0.000 0.999 156 V HN 0.831 nan 8.190 nan 0.000 0.424 157 R N 2.943 123.102 120.500 -0.568 0.000 2.651 157 R HA 0.649 4.989 4.340 0.000 0.000 0.278 157 R C -1.614 174.590 176.300 -0.161 0.000 1.010 157 R CA -0.711 55.187 56.100 -0.336 0.000 0.896 157 R CB 1.489 31.611 30.300 -0.296 0.000 1.211 157 R HN 0.382 nan 8.270 nan 0.000 0.456 158 F N 1.759 121.684 119.950 -0.042 0.000 2.471 158 F HA 0.096 4.624 4.527 0.000 0.000 0.353 158 F C 1.444 177.390 175.800 0.244 0.000 1.113 158 F CA 0.032 58.101 58.000 0.115 0.000 1.262 158 F CB 1.514 40.640 39.000 0.210 0.000 1.146 158 F HN 0.311 nan 8.300 nan 0.000 0.578 159 V N 0.764 120.914 119.914 0.393 0.000 2.436 159 V HA -0.085 4.035 4.120 0.000 0.000 0.240 159 V C 0.862 177.133 176.094 0.294 0.000 1.040 159 V CA 0.919 63.422 62.300 0.337 0.000 1.052 159 V CB -0.358 31.571 31.823 0.177 0.000 0.707 159 V HN 0.739 nan 8.190 nan 0.000 0.469 160 T N 2.574 117.295 114.554 0.278 0.000 2.867 160 T HA 0.069 4.419 4.350 0.000 0.000 0.297 160 T C 0.140 174.896 174.700 0.093 0.000 0.989 160 T CA 0.203 62.381 62.100 0.131 0.000 1.159 160 T CB 0.044 68.985 68.868 0.121 0.000 0.928 160 T HN 0.292 nan 8.240 nan 0.000 0.538 161 K N 2.865 123.121 120.400 -0.240 0.000 2.448 161 K HA 0.408 4.728 4.320 0.000 0.000 0.278 161 K C -0.179 176.447 176.600 0.043 0.000 1.009 161 K CA 0.075 56.132 56.287 -0.383 0.000 0.995 161 K CB 0.594 32.808 32.500 -0.478 0.000 0.917 161 K HN 0.532 nan 8.250 nan 0.000 0.481 162 I N 1.913 122.566 120.570 0.138 0.000 2.841 162 I HA 0.136 4.306 4.170 0.000 0.000 0.298 162 I C -1.526 174.629 176.117 0.063 0.000 1.304 162 I CA -0.797 60.554 61.300 0.085 0.000 1.019 162 I CB 2.249 40.099 38.000 -0.250 0.000 1.282 162 I HN 0.616 nan 8.210 nan 0.000 0.432 163 N N 8.187 126.932 118.700 0.075 0.000 2.457 163 N HA 0.653 5.393 4.740 0.000 0.000 0.250 163 N C -1.044 174.498 175.510 0.053 0.000 0.982 163 N CA -0.468 52.611 53.050 0.048 0.000 0.941 163 N CB 1.418 39.928 38.487 0.038 0.000 1.120 163 N HN 0.437 nan 8.380 nan 0.000 0.505 164 M N 2.016 121.608 119.600 -0.014 0.000 2.365 164 M HA 0.284 4.764 4.480 0.000 0.000 0.288 164 M C -1.641 174.644 176.300 -0.025 0.000 1.152 164 M CA -0.733 54.553 55.300 -0.023 0.000 0.948 164 M CB 1.498 33.987 32.600 -0.185 0.000 1.729 164 M HN 0.370 nan 8.290 nan 0.000 0.487 165 N N 1.872 120.572 118.700 -0.000 0.000 2.412 165 N HA 0.182 4.922 4.740 0.000 0.000 0.254 165 N C 0.850 176.359 175.510 -0.000 0.000 1.232 165 N CA 2.056 55.107 53.050 0.002 0.000 0.880 165 N CB 0.889 39.381 38.487 0.010 0.000 1.076 165 N HN 0.999 nan 8.380 nan 0.000 0.458 166 G N 0.427 109.230 108.800 0.004 0.000 2.176 166 G HA2 -0.251 3.709 3.960 0.000 0.000 0.253 166 G HA3 -0.251 3.709 3.960 0.000 0.000 0.253 166 G C -0.187 174.720 174.900 0.013 0.000 0.979 166 G CA 0.109 45.216 45.100 0.011 0.000 0.641 166 G HN 0.492 nan 8.290 nan 0.000 0.530 167 V N 1.392 121.305 119.914 -0.003 0.000 2.495 167 V HA 0.475 4.595 4.120 0.000 0.000 0.298 167 V C 0.388 176.462 176.094 -0.033 0.000 1.031 167 V CA -1.181 61.114 62.300 -0.009 0.000 0.871 167 V CB 1.850 33.648 31.823 -0.042 0.000 0.988 167 V HN 0.388 nan 8.190 nan 0.000 0.432 168 N N 2.510 121.175 118.700 -0.057 0.000 2.452 168 N HA 0.020 4.760 4.740 0.000 0.000 0.266 168 N C 1.084 176.536 175.510 -0.097 0.000 1.175 168 N CA 0.210 53.220 53.050 -0.068 0.000 0.945 168 N CB 1.455 39.899 38.487 -0.072 0.000 1.063 168 N HN 0.655 nan 8.380 nan 0.000 0.472 169 S N 1.898 117.591 115.700 -0.010 0.000 2.447 169 S HA -0.105 4.365 4.470 0.000 0.000 0.233 169 S C 1.800 176.500 174.600 0.167 0.000 1.006 169 S CA 1.368 59.617 58.200 0.082 0.000 0.957 169 S CB 0.007 63.255 63.200 0.080 0.000 0.773 169 S HN 0.794 nan 8.310 nan 0.000 0.507 170 S N 1.243 116.981 115.700 0.063 0.000 2.503 170 S HA 0.061 4.531 4.470 0.000 0.000 0.217 170 S C 0.992 175.620 174.600 0.045 0.000 0.999 170 S CA 0.695 58.968 58.200 0.122 0.000 0.914 170 S CB -0.157 63.087 63.200 0.073 0.000 0.782 170 S HN 0.689 nan 8.310 nan 0.000 0.520 171 N N -0.740 117.770 118.700 -0.316 0.000 2.067 171 N HA 0.278 5.018 4.740 0.000 0.000 0.227 171 N C 1.135 176.088 175.510 -0.928 0.000 1.348 171 N CA 0.485 53.271 53.050 -0.441 0.000 0.879 171 N CB 0.001 38.414 38.487 -0.123 0.000 1.109 171 N HN 0.477 nan 8.380 nan 0.000 0.501 172 G N -0.031 108.028 108.800 -1.236 0.000 2.205 172 G HA2 -0.279 3.681 3.960 0.000 0.000 0.261 172 G HA3 -0.279 3.681 3.960 0.000 0.000 0.261 172 G C -0.168 174.607 174.900 -0.207 0.000 0.980 172 G CA 0.338 44.965 45.100 -0.790 0.000 0.632 172 G HN 0.344 nan 8.290 nan 0.000 0.533 173 V N 1.422 121.226 119.914 -0.183 0.000 2.599 173 V HA 0.291 4.411 4.120 0.000 0.000 0.300 173 V C 1.219 177.272 176.094 -0.068 0.000 1.034 173 V CA 0.008 62.245 62.300 -0.105 0.000 1.115 173 V CB 1.543 33.381 31.823 0.025 0.000 0.934 173 V HN 0.290 nan 8.190 nan 0.000 0.485 174 V N 4.779 124.630 119.914 -0.105 0.000 2.455 174 V HA 0.116 4.236 4.120 0.000 0.000 0.273 174 V C 0.414 176.489 176.094 -0.033 0.000 1.045 174 V CA -0.432 61.844 62.300 -0.039 0.000 0.976 174 V CB 1.281 33.067 31.823 -0.061 0.000 0.993 174 V HN 0.921 nan 8.190 nan 0.000 0.475 175 D N 8.063 128.465 120.400 0.003 0.000 2.346 175 D HA 0.146 4.786 4.640 0.000 0.000 0.260 175 D C -1.380 174.933 176.300 0.022 0.000 1.252 175 D CA -1.919 52.092 54.000 0.019 0.000 0.895 175 D CB 1.755 42.567 40.800 0.020 0.000 1.097 175 D HN 0.224 nan 8.370 nan 0.000 0.489 176 P HA -0.147 nan 4.420 nan 0.000 0.217 176 P C 0.980 178.308 177.300 0.046 0.000 1.148 176 P CA 1.220 64.342 63.100 0.037 0.000 0.828 176 P CB 0.167 31.892 31.700 0.042 0.000 0.783 177 R N -0.391 120.133 120.500 0.040 0.000 2.148 177 R HA 0.069 4.410 4.340 0.000 0.000 0.227 177 R C 2.154 178.475 176.300 0.035 0.000 1.103 177 R CA 1.273 57.396 56.100 0.039 0.000 0.983 177 R CB -0.879 29.440 30.300 0.032 0.000 0.874 177 R HN 0.149 nan 8.270 nan 0.000 0.451 178 A N 1.106 123.944 122.820 0.030 0.000 2.123 178 A HA 0.113 4.434 4.320 0.000 0.000 0.214 178 A C 0.650 178.249 177.584 0.025 0.000 1.152 178 A CA 0.387 52.439 52.037 0.025 0.000 0.728 178 A CB 0.302 19.314 19.000 0.020 0.000 0.814 178 A HN 0.029 nan 8.150 nan 0.000 0.464 179 I N 0.811 121.400 120.570 0.032 0.000 2.382 179 I HA 0.152 4.322 4.170 0.000 0.000 0.286 179 I C 1.546 177.691 176.117 0.048 0.000 1.002 179 I CA 0.201 61.519 61.300 0.030 0.000 1.135 179 I CB 0.845 38.861 38.000 0.026 0.000 1.288 179 I HN 0.283 nan 8.210 nan 0.000 0.448 180 S N 5.997 121.718 115.700 0.034 0.000 2.365 180 S HA -0.184 4.286 4.470 0.000 0.000 0.225 180 S C 1.779 176.436 174.600 0.095 0.000 1.039 180 S CA 1.764 59.994 58.200 0.050 0.000 1.033 180 S CB -0.858 62.357 63.200 0.025 0.000 0.887 180 S HN 0.646 nan 8.310 nan 0.000 0.447 181 V N -0.020 119.926 119.914 0.053 0.000 2.759 181 V HA 0.074 4.194 4.120 0.000 0.000 0.256 181 V C 2.237 178.550 176.094 0.364 0.000 1.080 181 V CA 1.480 63.838 62.300 0.096 0.000 1.101 181 V CB -1.075 30.572 31.823 -0.294 0.000 0.698 181 V HN 0.523 nan 8.190 nan 0.000 0.477 182 L N 0.421 121.799 121.223 0.259 0.000 2.145 182 L HA 0.231 4.571 4.340 0.000 0.000 0.201 182 L C 3.016 180.023 176.870 0.228 0.000 1.075 182 L CA 1.167 56.174 54.840 0.278 0.000 0.773 182 L CB -0.884 41.247 42.059 0.120 0.000 0.936 182 L HN 0.333 nan 8.230 nan 0.000 0.451 183 A N 0.334 123.247 122.820 0.155 0.000 1.908 183 A HA -0.178 4.142 4.320 0.000 0.000 0.218 183 A C 1.603 179.274 177.584 0.145 0.000 1.181 183 A CA 1.538 53.648 52.037 0.121 0.000 0.627 183 A CB -0.261 18.789 19.000 0.083 0.000 0.818 183 A HN 0.298 nan 8.150 nan 0.000 0.445 184 K N -0.456 120.050 120.400 0.178 0.000 3.147 184 K HA 0.103 4.423 4.320 0.000 0.000 0.214 184 K C -0.612 176.117 176.600 0.215 0.000 1.221 184 K CA -0.538 55.843 56.287 0.157 0.000 1.117 184 K CB 0.278 32.843 32.500 0.109 0.000 1.278 184 K HN 0.606 nan 8.250 nan 0.000 0.479 185 W N 2.924 124.265 121.300 0.068 0.000 2.257 185 W HA -0.042 4.618 4.660 0.000 0.000 0.337 185 W C -0.618 175.786 176.519 -0.191 0.000 1.321 185 W CA 0.748 58.122 57.345 0.048 0.000 1.267 185 W CB 0.621 30.105 29.460 0.040 0.000 1.187 185 W HN 0.281 nan 8.180 nan 0.000 0.565 186 Q N 4.202 123.225 119.800 -1.296 0.000 2.345 186 Q HA 0.008 4.348 4.340 0.000 0.000 0.268 186 Q C 1.093 176.268 176.000 -1.376 0.000 1.054 186 Q CA -0.528 54.536 55.803 -1.232 0.000 0.835 186 Q CB 1.441 29.301 28.738 -1.464 0.000 1.339 186 Q HN 0.621 nan 8.270 nan 0.000 0.447 187 N N -0.179 118.120 118.700 -0.668 0.000 2.573 187 N HA -0.140 4.600 4.740 0.000 0.000 0.187 187 N C 0.893 176.154 175.510 -0.415 0.000 1.107 187 N CA 1.103 53.911 53.050 -0.403 0.000 0.918 187 N CB 0.008 38.394 38.487 -0.167 0.000 0.966 187 N HN 0.427 nan 8.380 nan 0.000 0.448 188 S N -1.980 113.409 115.700 -0.518 0.000 2.593 188 S HA 0.100 4.570 4.470 0.000 0.000 0.217 188 S C 0.280 174.724 174.600 -0.261 0.000 0.966 188 S CA -0.608 57.394 58.200 -0.331 0.000 0.914 188 S CB -0.411 62.627 63.200 -0.269 0.000 0.776 188 S HN 0.101 nan 8.310 nan 0.000 0.523 189 Y N 3.350 123.253 120.300 -0.663 0.000 2.240 189 Y HA 0.649 5.199 4.550 0.000 0.000 0.341 189 Y C 1.164 176.833 175.900 -0.384 0.000 1.326 189 Y CA -1.556 56.114 58.100 -0.717 0.000 1.569 189 Y CB 0.357 38.001 38.460 -1.359 0.000 1.426 189 Y HN 0.454 nan 8.280 nan 0.000 0.587 190 S N -1.848 113.876 115.700 0.040 0.000 2.611 190 S HA 0.401 4.871 4.470 0.000 0.000 0.268 190 S C 0.324 174.910 174.600 -0.024 0.000 1.156 190 S CA -0.828 57.428 58.200 0.094 0.000 0.817 190 S CB 0.434 63.572 63.200 -0.104 0.000 1.122 190 S HN 0.454 nan 8.310 nan 0.000 0.466 191 I N 1.469 121.861 120.570 -0.297 0.000 2.151 191 I HA -0.221 3.949 4.170 0.000 0.000 0.243 191 I C 2.762 178.483 176.117 -0.659 0.000 1.080 191 I CA 1.959 62.920 61.300 -0.564 0.000 1.339 191 I CB -0.369 37.037 38.000 -0.991 0.000 1.039 191 I HN 0.859 nan 8.210 nan 0.000 0.409 192 K N 1.020 120.837 120.400 -0.972 0.000 2.020 192 K HA -0.218 4.102 4.320 0.000 0.000 0.212 192 K C 2.088 178.492 176.600 -0.327 0.000 1.050 192 K CA 1.996 57.832 56.287 -0.752 0.000 0.929 192 K CB -0.140 32.011 32.500 -0.582 0.000 0.714 192 K HN 0.126 nan 8.250 nan 0.000 0.443 193 V N 0.792 120.540 119.914 -0.277 0.000 2.407 193 V HA -0.218 3.902 4.120 0.000 0.000 0.248 193 V C 2.355 178.317 176.094 -0.220 0.000 1.055 193 V CA 1.511 63.658 62.300 -0.254 0.000 1.049 193 V CB -0.076 31.531 31.823 -0.360 0.000 0.662 193 V HN 0.207 nan 8.190 nan 0.000 0.455 194 V N -0.217 119.601 119.914 -0.159 0.000 2.295 194 V HA -0.262 3.858 4.120 0.000 0.000 0.246 194 V C 2.277 178.295 176.094 -0.127 0.000 1.049 194 V CA 2.066 64.304 62.300 -0.104 0.000 1.024 194 V CB -0.511 31.276 31.823 -0.060 0.000 0.648 194 V HN 0.441 nan 8.190 nan 0.000 0.447 195 L N -0.651 120.485 121.223 -0.144 0.000 2.056 195 L HA -0.217 4.123 4.340 0.000 0.000 0.207 195 L C 2.683 179.517 176.870 -0.060 0.000 1.078 195 L CA 1.562 56.345 54.840 -0.096 0.000 0.749 195 L CB -0.607 41.428 42.059 -0.041 0.000 0.901 195 L HN 0.370 nan 8.230 nan 0.000 0.433 196 Q N -0.369 119.390 119.800 -0.068 0.000 2.124 196 Q HA -0.259 4.081 4.340 0.000 0.000 0.202 196 Q C 2.082 178.044 176.000 -0.063 0.000 0.977 196 Q CA 1.632 57.407 55.803 -0.048 0.000 0.850 196 Q CB -0.036 28.669 28.738 -0.054 0.000 0.901 196 Q HN 0.359 nan 8.270 nan 0.000 0.429 197 E N 0.992 121.137 120.200 -0.093 0.000 2.072 197 E HA -0.118 4.232 4.350 0.000 0.000 0.190 197 E C 1.762 178.328 176.600 -0.057 0.000 0.982 197 E CA 0.790 57.139 56.400 -0.085 0.000 0.803 197 E CB -0.152 29.479 29.700 -0.117 0.000 0.755 197 E HN 0.279 nan 8.360 nan 0.000 0.453 198 L N 0.143 121.334 121.223 -0.053 0.000 2.046 198 L HA -0.135 4.205 4.340 0.000 0.000 0.208 198 L C 2.848 179.692 176.870 -0.043 0.000 1.077 198 L CA 1.585 56.409 54.840 -0.027 0.000 0.747 198 L CB -0.442 41.612 42.059 -0.009 0.000 0.896 198 L HN 0.135 nan 8.230 nan 0.000 0.432 199 R N 0.232 120.705 120.500 -0.044 0.000 2.081 199 R HA -0.184 4.156 4.340 0.000 0.000 0.235 199 R C 2.537 178.811 176.300 -0.043 0.000 1.131 199 R CA 1.392 57.462 56.100 -0.050 0.000 0.960 199 R CB -0.165 30.127 30.300 -0.015 0.000 0.856 199 R HN 0.199 nan 8.270 nan 0.000 0.436 200 R N 0.518 120.999 120.500 -0.031 0.000 2.091 200 R HA -0.148 4.192 4.340 0.000 0.000 0.238 200 R C 2.264 178.553 176.300 -0.018 0.000 1.136 200 R CA 1.640 57.728 56.100 -0.021 0.000 0.959 200 R CB -0.329 29.955 30.300 -0.026 0.000 0.856 200 R HN 0.281 nan 8.270 nan 0.000 0.437 201 L N 0.126 121.332 121.223 -0.028 0.000 2.131 201 L HA -0.179 4.161 4.340 0.000 0.000 0.210 201 L C 2.586 179.445 176.870 -0.019 0.000 1.092 201 L CA 1.234 56.062 54.840 -0.020 0.000 0.759 201 L CB -0.242 41.805 42.059 -0.021 0.000 0.903 201 L HN 0.296 nan 8.230 nan 0.000 0.435 202 M N -1.357 118.196 119.600 -0.077 0.000 2.202 202 M HA -0.248 4.232 4.480 0.000 0.000 0.262 202 M C 2.084 178.460 176.300 0.127 0.000 1.063 202 M CA 1.757 56.998 55.300 -0.099 0.000 1.097 202 M CB -0.221 32.117 32.600 -0.437 0.000 1.382 202 M HN 0.276 nan 8.290 nan 0.000 0.413 203 M N -0.222 119.415 119.600 0.062 0.000 2.595 203 M HA 0.021 4.501 4.480 0.000 0.000 0.248 203 M C 0.949 177.282 176.300 0.055 0.000 1.119 203 M CA -0.005 55.339 55.300 0.073 0.000 1.079 203 M CB -0.063 32.564 32.600 0.044 0.000 1.472 203 M HN 0.192 nan 8.290 nan 0.000 0.501 204 S N -0.036 115.692 115.700 0.047 0.000 2.614 204 S HA 0.116 4.586 4.470 0.000 0.000 0.265 204 S C 0.939 175.559 174.600 0.034 0.000 1.303 204 S CA -0.565 57.654 58.200 0.031 0.000 1.000 204 S CB 1.388 64.600 63.200 0.021 0.000 0.935 204 S HN 0.267 nan 8.310 nan 0.000 0.551 205 K N 0.483 120.896 120.400 0.021 0.000 2.147 205 K HA -0.145 4.175 4.320 0.000 0.000 0.205 205 K C 1.991 178.600 176.600 0.015 0.000 1.049 205 K CA 1.586 57.882 56.287 0.015 0.000 0.936 205 K CB -0.229 32.277 32.500 0.009 0.000 0.722 205 K HN 0.851 nan 8.250 nan 0.000 0.446 206 E N -0.213 119.998 120.200 0.018 0.000 2.268 206 E HA -0.135 4.215 4.350 0.000 0.000 0.195 206 E C 0.755 177.370 176.600 0.026 0.000 0.995 206 E CA 1.067 57.477 56.400 0.017 0.000 0.836 206 E CB 0.189 29.899 29.700 0.016 0.000 0.763 206 E HN 0.423 nan 8.360 nan 0.000 0.491 207 N N -0.940 117.789 118.700 0.049 0.000 2.360 207 N HA 0.044 4.785 4.740 0.000 0.000 0.211 207 N C 1.662 177.214 175.510 0.070 0.000 1.147 207 N CA 0.230 53.336 53.050 0.094 0.000 0.866 207 N CB 0.122 38.711 38.487 0.170 0.000 1.206 207 N HN 0.095 nan 8.380 nan 0.000 0.478 208 M N 0.174 119.809 119.600 0.058 0.000 2.446 208 M HA 0.022 4.502 4.480 0.000 0.000 0.263 208 M C 0.667 176.890 176.300 -0.128 0.000 1.066 208 M CA 1.656 56.958 55.300 0.002 0.000 1.087 208 M CB -0.135 32.485 32.600 0.034 0.000 1.406 208 M HN -0.096 nan 8.290 nan 0.000 0.459 209 K N 0.723 121.058 120.400 -0.109 0.000 2.402 209 K HA 0.421 4.741 4.320 0.000 0.000 0.204 209 K C -0.233 176.288 176.600 -0.132 0.000 1.056 209 K CA -0.268 55.950 56.287 -0.116 0.000 1.069 209 K CB 0.639 33.102 32.500 -0.062 0.000 0.888 209 K HN 0.323 nan 8.250 nan 0.000 0.546 210 L N 3.661 124.793 121.223 -0.152 0.000 2.513 210 L HA 0.073 4.413 4.340 0.000 0.000 0.272 210 L C -2.205 174.580 176.870 -0.142 0.000 1.187 210 L CA -1.696 53.076 54.840 -0.113 0.000 0.895 210 L CB -0.203 41.815 42.059 -0.068 0.000 1.147 210 L HN -0.206 nan 8.230 nan 0.000 0.483 211 P HA -0.015 nan 4.420 nan 0.000 0.265 211 P C -0.769 176.496 177.300 -0.059 0.000 1.187 211 P CA 0.078 63.135 63.100 -0.072 0.000 0.766 211 P CB 0.498 32.174 31.700 -0.040 0.000 0.820 212 Q N 2.763 122.533 119.800 -0.049 0.000 2.297 212 Q HA 0.492 4.832 4.340 0.000 0.000 0.268 212 Q C -2.132 173.873 176.000 0.009 0.000 1.045 212 Q CA -1.971 53.829 55.803 -0.005 0.000 0.861 212 Q CB 0.312 29.059 28.738 0.016 0.000 1.344 212 Q HN 0.326 nan 8.270 nan 0.000 0.452 213 P HA 0.249 nan 4.420 nan 0.000 0.272 213 P C -2.437 174.861 177.300 -0.002 0.000 1.240 213 P CA -1.149 61.954 63.100 0.005 0.000 0.791 213 P CB -0.772 30.924 31.700 -0.007 0.000 0.978 214 P HA 0.057 nan 4.420 nan 0.000 0.266 214 P C 0.017 177.299 177.300 -0.029 0.000 1.193 214 P CA 0.196 63.284 63.100 -0.019 0.000 0.770 214 P CB 0.282 31.969 31.700 -0.022 0.000 0.836 215 E N 0.862 121.044 120.200 -0.030 0.000 2.404 215 E HA 0.278 4.628 4.350 0.000 0.000 0.261 215 E C 1.061 177.626 176.600 -0.059 0.000 1.074 215 E CA 0.761 57.131 56.400 -0.050 0.000 0.917 215 E CB -0.233 29.439 29.700 -0.046 0.000 0.965 215 E HN 0.716 nan 8.360 nan 0.000 0.433 216 G N 2.343 111.096 108.800 -0.079 0.000 2.157 216 G HA2 -0.229 3.731 3.960 0.000 0.000 0.248 216 G HA3 -0.229 3.731 3.960 0.000 0.000 0.248 216 G C -0.166 174.690 174.900 -0.074 0.000 0.979 216 G CA -0.058 45.000 45.100 -0.070 0.000 0.650 216 G HN 0.442 nan 8.290 nan 0.000 0.529 217 Q N -0.352 119.391 119.800 -0.095 0.000 2.256 217 Q HA 0.595 4.935 4.340 0.000 0.000 0.254 217 Q C -0.196 175.694 176.000 -0.182 0.000 0.916 217 Q CA -0.082 55.645 55.803 -0.125 0.000 0.932 217 Q CB 1.976 30.633 28.738 -0.136 0.000 1.207 217 Q HN 0.326 nan 8.270 nan 0.000 0.426 218 C N 2.400 121.595 119.300 -0.175 0.000 2.634 218 C HA 0.505 4.965 4.460 0.000 0.000 0.313 218 C C -0.645 174.232 174.990 -0.188 0.000 1.198 218 C CA -0.852 58.063 59.018 -0.171 0.000 1.605 218 C CB 0.744 28.458 27.740 -0.043 0.000 2.196 218 C HN 0.721 nan 8.230 nan 0.000 0.486 219 Y N 1.777 122.121 120.300 0.072 0.000 2.336 219 Y HA 0.402 4.952 4.550 0.000 0.000 0.331 219 Y C 1.232 177.169 175.900 0.062 0.000 1.211 219 Y CA 0.013 58.154 58.100 0.069 0.000 1.346 219 Y CB 0.575 39.087 38.460 0.085 0.000 1.271 219 Y HN 0.754 nan 8.280 nan 0.000 0.538 220 S N 0.000 115.821 115.700 0.202 0.000 2.498 220 S HA 0.000 4.470 4.470 0.000 0.000 0.327 220 S CA 0.000 58.277 58.200 0.128 0.000 1.107 220 S CB 0.000 63.253 63.200 0.089 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517