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 2doi_1_A DATA FIRST_RESID 81 DATA SEQUENCE LSEcKTGNGK NYRGTMSKTK NGITcQKWSS TSPHRPRFSP ATHPSEGLEE DATA SEQUENCE NYcRNPDNDP QGPWcYTTDP EKRYDYcDIL EcEEEcMHCS GENYDGKISK DATA SEQUENCE TMSGLEcQAW DSQSPHAHGY IPSKFPNKNL KKNYcRNPDR ELRPWcFTTD DATA SEQUENCE PNKRWELcDI PRcT 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 81 L HA 0.000 nan 4.340 nan 0.000 0.249 81 L C 0.000 176.821 176.870 -0.081 0.000 1.165 81 L CA 0.000 54.803 54.840 -0.062 0.000 0.813 81 L CB 0.000 42.019 42.059 -0.067 0.000 0.961 82 S N 1.968 117.623 115.700 -0.076 0.000 2.964 82 S HA -0.051 4.418 4.470 -0.002 0.000 0.356 82 S C 1.218 175.780 174.600 -0.063 0.000 1.118 82 S CA 0.498 58.667 58.200 -0.052 0.000 1.581 82 S CB -0.134 63.051 63.200 -0.025 0.000 1.227 82 S HN 0.687 nan 8.310 nan 0.000 0.594 83 E N 1.878 122.072 120.200 -0.009 0.000 2.499 83 E HA -0.069 4.280 4.350 -0.002 0.000 0.207 83 E C 0.299 177.063 176.600 0.274 0.000 1.175 83 E CA 0.152 56.596 56.400 0.072 0.000 0.932 83 E CB -0.540 29.190 29.700 0.050 0.000 0.906 83 E HN 0.725 nan 8.360 nan 0.000 0.556 84 c N -1.170 117.612 118.600 0.303 0.000 2.994 84 c HA 0.655 5.224 4.570 -0.002 0.000 0.304 84 c C -0.633 173.725 174.090 0.447 0.000 1.273 84 c CA -1.708 54.830 56.329 0.347 0.000 1.537 84 c CB 1.203 43.807 42.510 0.157 0.000 2.001 84 c HN 0.317 nan 8.230 nan 0.000 0.471 85 K N 0.880 121.391 120.400 0.184 0.000 2.249 85 K HA 0.587 4.906 4.320 -0.002 0.000 0.280 85 K C -0.173 176.484 176.600 0.096 0.000 1.033 85 K CA 0.149 56.502 56.287 0.110 0.000 0.946 85 K CB 0.480 32.942 32.500 -0.063 0.000 1.005 85 K HN 0.856 nan 8.250 nan 0.000 0.469 86 T N 0.157 114.769 114.554 0.096 0.000 2.824 86 T HA 0.565 4.914 4.350 -0.002 0.000 0.280 86 T C 0.903 175.632 174.700 0.048 0.000 0.995 86 T CA -0.209 61.928 62.100 0.061 0.000 1.009 86 T CB 1.441 70.344 68.868 0.057 0.000 0.955 86 T HN 0.942 nan 8.240 nan 0.000 0.452 87 G N 4.213 113.032 108.800 0.032 0.000 2.574 87 G HA2 -0.391 3.568 3.960 -0.002 0.000 0.301 87 G HA3 -0.391 3.568 3.960 -0.002 0.000 0.301 87 G C 0.605 175.519 174.900 0.023 0.000 1.166 87 G CA 0.631 45.746 45.100 0.026 0.000 0.971 87 G HN 1.359 nan 8.290 nan 0.000 0.542 88 N N 1.683 120.402 118.700 0.032 0.000 2.187 88 N HA 0.452 5.190 4.740 -0.002 0.000 0.212 88 N C 1.589 177.131 175.510 0.052 0.000 1.152 88 N CA 1.362 54.434 53.050 0.036 0.000 0.872 88 N CB 0.626 39.138 38.487 0.043 0.000 1.025 88 N HN 2.360 nan 8.380 nan 0.000 0.514 89 G N 0.730 109.567 108.800 0.062 0.000 2.175 89 G HA2 -0.355 3.603 3.960 -0.002 0.000 0.244 89 G HA3 -0.355 3.603 3.960 -0.002 0.000 0.244 89 G C 0.959 175.922 174.900 0.105 0.000 0.982 89 G CA 0.417 45.578 45.100 0.103 0.000 0.641 89 G HN 0.286 nan 8.290 nan 0.000 0.527 90 K N 0.617 121.052 120.400 0.058 0.000 1.984 90 K HA -0.290 4.029 4.320 -0.002 0.000 0.232 90 K C 2.180 178.792 176.600 0.020 0.000 1.016 90 K CA 2.168 58.467 56.287 0.020 0.000 1.010 90 K CB -0.722 31.785 32.500 0.011 0.000 0.739 90 K HN 0.566 nan 8.250 nan 0.000 0.450 91 N N 0.442 119.160 118.700 0.030 0.000 2.322 91 N HA -0.214 4.525 4.740 -0.002 0.000 0.189 91 N C 0.871 176.407 175.510 0.043 0.000 1.012 91 N CA 0.557 53.620 53.050 0.022 0.000 0.880 91 N CB -0.634 37.867 38.487 0.025 0.000 0.967 91 N HN 0.326 nan 8.380 nan 0.000 0.439 92 Y N 2.595 122.886 120.300 -0.015 0.000 2.745 92 Y HA -0.048 4.501 4.550 -0.001 0.000 0.335 92 Y C 0.417 176.314 175.900 -0.004 0.000 1.212 92 Y CA 0.148 58.247 58.100 -0.002 0.000 1.535 92 Y CB 0.322 38.791 38.460 0.015 0.000 1.220 92 Y HN -0.167 nan 8.280 nan 0.000 0.531 93 R N 5.476 125.521 120.500 -0.759 0.000 2.834 93 R HA 0.251 4.590 4.340 -0.002 0.000 0.362 93 R C 0.588 176.424 176.300 -0.773 0.000 1.147 93 R CA 0.194 55.935 56.100 -0.598 0.000 1.125 93 R CB 0.347 30.485 30.300 -0.270 0.000 1.361 93 R HN 0.923 nan 8.270 nan 0.000 0.598 94 G N 0.207 108.035 108.800 -1.619 0.000 2.580 94 G HA2 0.088 4.046 3.960 -0.002 0.000 0.225 94 G HA3 0.088 4.046 3.960 -0.002 0.000 0.225 94 G C 0.581 175.351 174.900 -0.218 0.000 1.521 94 G CA 0.565 45.279 45.100 -0.643 0.000 1.068 94 G HN 0.223 nan 8.290 nan 0.000 0.564 95 T N -3.300 111.229 114.554 -0.042 0.000 3.192 95 T HA 0.294 4.643 4.350 -0.002 0.000 0.295 95 T C 0.633 175.289 174.700 -0.073 0.000 0.947 95 T CA -0.328 61.605 62.100 -0.277 0.000 0.916 95 T CB 0.004 68.617 68.868 -0.425 0.000 1.169 95 T HN 0.204 nan 8.240 nan 0.000 0.540 96 M N 2.916 122.606 119.600 0.151 0.000 2.240 96 M HA 0.208 4.687 4.480 -0.002 0.000 0.346 96 M C 0.344 176.785 176.300 0.235 0.000 1.236 96 M CA 0.681 56.078 55.300 0.161 0.000 0.986 96 M CB 0.193 32.889 32.600 0.158 0.000 1.786 96 M HN 0.190 nan 8.290 nan 0.000 0.457 97 S N 1.306 117.113 115.700 0.179 0.000 3.053 97 S HA 0.310 4.779 4.470 -0.002 0.000 0.255 97 S C 0.266 174.925 174.600 0.097 0.000 0.976 97 S CA -0.186 58.128 58.200 0.190 0.000 1.159 97 S CB 0.019 63.394 63.200 0.292 0.000 1.110 97 S HN 0.773 nan 8.310 nan 0.000 0.633 98 K N 1.514 121.960 120.400 0.076 0.000 2.450 98 K HA 0.887 5.206 4.320 -0.002 0.000 0.248 98 K C 0.363 176.989 176.600 0.042 0.000 1.056 98 K CA -0.122 56.192 56.287 0.046 0.000 0.974 98 K CB -0.309 32.212 32.500 0.035 0.000 1.334 98 K HN 0.256 nan 8.250 nan 0.000 0.516 99 T N -3.073 111.498 114.554 0.028 0.000 2.762 99 T HA 0.322 4.671 4.350 -0.002 0.000 0.272 99 T C 1.174 175.891 174.700 0.027 0.000 0.982 99 T CA -0.001 62.116 62.100 0.028 0.000 1.013 99 T CB 1.056 69.925 68.868 0.003 0.000 1.309 99 T HN 0.582 nan 8.240 nan 0.000 0.572 100 K N 0.121 120.540 120.400 0.032 0.000 2.211 100 K HA -0.058 4.261 4.320 -0.002 0.000 0.204 100 K C 1.307 177.913 176.600 0.010 0.000 1.047 100 K CA 1.561 57.863 56.287 0.025 0.000 0.935 100 K CB -0.345 32.176 32.500 0.037 0.000 0.728 100 K HN 0.605 nan 8.250 nan 0.000 0.452 101 N N -0.579 118.123 118.700 0.004 0.000 2.205 101 N HA 0.062 4.800 4.740 -0.002 0.000 0.201 101 N C -0.494 175.017 175.510 0.002 0.000 1.128 101 N CA 0.226 53.276 53.050 -0.001 0.000 0.867 101 N CB 1.048 39.530 38.487 -0.008 0.000 0.996 101 N HN 0.241 nan 8.380 nan 0.000 0.503 102 G N 2.147 110.950 108.800 0.006 0.000 2.438 102 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.272 102 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.272 102 G C -0.809 174.097 174.900 0.010 0.000 0.991 102 G CA -0.043 45.063 45.100 0.010 0.000 1.348 102 G HN 0.175 nan 8.290 nan 0.000 0.483 103 I N 0.750 121.327 120.570 0.011 0.000 2.533 103 I HA 0.418 4.587 4.170 -0.002 0.000 0.290 103 I C 0.815 176.943 176.117 0.019 0.000 1.056 103 I CA -0.733 60.575 61.300 0.013 0.000 1.057 103 I CB 1.834 39.840 38.000 0.010 0.000 1.240 103 I HN 0.198 nan 8.210 nan 0.000 0.423 104 T N 3.585 118.152 114.554 0.022 0.000 2.906 104 T HA 0.110 4.459 4.350 -0.002 0.000 0.320 104 T C 0.218 174.929 174.700 0.018 0.000 1.088 104 T CA 0.030 62.146 62.100 0.027 0.000 1.120 104 T CB 0.151 69.035 68.868 0.027 0.000 1.000 104 T HN 0.619 nan 8.240 nan 0.000 0.550 105 c N 1.855 120.457 118.600 0.004 0.000 2.347 105 c HA 0.449 5.018 4.570 -0.002 0.000 0.366 105 c C 0.808 174.878 174.090 -0.034 0.000 1.241 105 c CA -0.792 55.514 56.329 -0.037 0.000 2.360 105 c CB 0.674 43.114 42.510 -0.118 0.000 2.290 105 c HN 0.853 nan 8.230 nan 0.000 0.587 106 Q N 0.918 120.696 119.800 -0.036 0.000 2.288 106 Q HA 0.444 4.783 4.340 -0.002 0.000 0.254 106 Q C 0.018 175.956 176.000 -0.103 0.000 0.932 106 Q CA -0.186 55.606 55.803 -0.018 0.000 0.902 106 Q CB 0.599 29.387 28.738 0.082 0.000 1.203 106 Q HN 0.741 nan 8.270 nan 0.000 0.415 107 K N 3.409 123.783 120.400 -0.043 0.000 2.466 107 K HA -0.089 4.230 4.320 -0.002 0.000 0.278 107 K C -0.069 176.575 176.600 0.073 0.000 1.048 107 K CA 0.379 56.660 56.287 -0.010 0.000 1.088 107 K CB -0.565 31.951 32.500 0.027 0.000 0.884 107 K HN 0.771 nan 8.250 nan 0.000 0.478 108 W N 1.166 122.487 121.300 0.035 0.000 2.350 108 W HA -0.158 4.501 4.660 -0.002 0.000 0.289 108 W C 1.856 178.411 176.519 0.061 0.000 1.215 108 W CA 1.361 58.765 57.345 0.099 0.000 1.236 108 W CB -0.716 28.775 29.460 0.052 0.000 1.130 108 W HN 0.672 nan 8.180 nan 0.000 0.541 109 S N -0.337 115.525 115.700 0.271 0.000 2.786 109 S HA 0.156 4.625 4.470 -0.002 0.000 0.223 109 S C 0.375 175.034 174.600 0.098 0.000 0.956 109 S CA 0.008 58.296 58.200 0.147 0.000 0.961 109 S CB -0.685 62.574 63.200 0.097 0.000 0.784 109 S HN 0.041 nan 8.310 nan 0.000 0.519 110 S N 1.069 116.829 115.700 0.099 0.000 2.704 110 S HA 0.692 5.160 4.470 -0.002 0.000 0.296 110 S C -0.027 174.592 174.600 0.031 0.000 1.138 110 S CA -0.877 57.353 58.200 0.050 0.000 0.875 110 S CB 1.778 64.999 63.200 0.035 0.000 1.151 110 S HN 0.401 nan 8.310 nan 0.000 0.500 111 T N -1.992 112.564 114.554 0.004 0.000 3.839 111 T HA 0.662 5.010 4.350 -0.002 0.000 0.230 111 T C -0.590 174.087 174.700 -0.039 0.000 1.095 111 T CA -0.397 61.692 62.100 -0.019 0.000 1.470 111 T CB -0.256 68.603 68.868 -0.015 0.000 0.881 111 T HN 0.797 nan 8.240 nan 0.000 0.637 112 S N 1.760 117.429 115.700 -0.051 0.000 2.798 112 S HA 0.328 4.797 4.470 -0.002 0.000 0.291 112 S C -2.922 171.620 174.600 -0.096 0.000 0.894 112 S CA -0.790 57.353 58.200 -0.096 0.000 0.838 112 S CB 1.266 64.424 63.200 -0.071 0.000 1.047 112 S HN 0.068 nan 8.310 nan 0.000 0.482 113 P HA 0.182 nan 4.420 nan 0.000 0.258 113 P C -0.319 176.616 177.300 -0.609 0.000 1.319 113 P CA 0.657 63.544 63.100 -0.355 0.000 0.785 113 P CB -0.772 30.691 31.700 -0.394 0.000 1.252 114 H N -0.980 118.047 119.070 -0.071 0.000 2.977 114 H HA 0.559 5.113 4.556 -0.002 0.000 0.350 114 H C -0.185 175.041 175.328 -0.170 0.000 1.238 114 H CA -1.004 54.969 56.048 -0.125 0.000 1.124 114 H CB 1.272 30.933 29.762 -0.168 0.000 1.866 114 H HN -0.316 nan 8.280 nan 0.000 0.550 115 R N 1.535 121.998 120.500 -0.061 0.000 2.505 115 R HA 0.277 4.616 4.340 -0.002 0.000 0.284 115 R C -2.717 173.461 176.300 -0.204 0.000 1.324 115 R CA -2.016 54.020 56.100 -0.107 0.000 1.432 115 R CB -0.432 29.826 30.300 -0.070 0.000 1.107 115 R HN 0.374 nan 8.270 nan 0.000 0.587 116 P HA -0.007 nan 4.420 nan 0.000 0.262 116 P C 0.045 177.245 177.300 -0.166 0.000 1.182 116 P CA -0.020 62.825 63.100 -0.425 0.000 0.761 116 P CB 1.082 32.739 31.700 -0.072 0.000 0.795 117 R N 1.365 121.802 120.500 -0.105 0.000 2.254 117 R HA 0.174 4.513 4.340 -0.002 0.000 0.195 117 R C 0.048 176.156 176.300 -0.320 0.000 0.957 117 R CA 0.397 56.387 56.100 -0.183 0.000 1.024 117 R CB 0.087 30.260 30.300 -0.212 0.000 0.952 117 R HN 0.361 nan 8.270 nan 0.000 0.484 118 F N 0.082 120.255 119.950 0.372 0.000 2.477 118 F HA 0.325 4.851 4.527 -0.002 0.000 0.335 118 F C 0.184 176.121 175.800 0.229 0.000 1.130 118 F CA -0.783 57.330 58.000 0.187 0.000 0.948 118 F CB 1.828 40.978 39.000 0.249 0.000 1.154 118 F HN -0.120 nan 8.300 nan 0.000 0.439 119 S N 3.268 119.109 115.700 0.235 0.000 2.751 119 S HA 0.698 5.167 4.470 -0.002 0.000 0.310 119 S C -2.530 172.139 174.600 0.114 0.000 1.128 119 S CA -1.688 56.625 58.200 0.189 0.000 0.931 119 S CB 2.657 65.936 63.200 0.132 0.000 1.177 119 S HN 0.193 nan 8.310 nan 0.000 0.530 120 P HA 0.057 nan 4.420 nan 0.000 0.202 120 P C 1.696 179.038 177.300 0.068 0.000 1.189 120 P CA 2.043 65.155 63.100 0.021 0.000 0.921 120 P CB -0.604 31.092 31.700 -0.006 0.000 0.756 121 A N -0.389 122.465 122.820 0.057 0.000 2.444 121 A HA -0.439 3.880 4.320 -0.002 0.000 0.267 121 A C 2.321 179.976 177.584 0.119 0.000 2.810 121 A CA 4.306 56.385 52.037 0.069 0.000 1.029 121 A CB -2.591 16.447 19.000 0.063 0.000 0.520 121 A HN 0.456 nan 8.150 nan 0.000 0.443 122 T N -2.866 111.783 114.554 0.159 0.000 2.564 122 T HA -0.286 4.063 4.350 -0.002 0.000 0.264 122 T C 0.850 175.963 174.700 0.688 0.000 1.100 122 T CA 2.333 64.623 62.100 0.316 0.000 1.171 122 T CB -0.627 68.321 68.868 0.134 0.000 0.863 122 T HN 0.849 nan 8.240 nan 0.000 0.430 123 H N 1.516 120.644 119.070 0.096 0.000 2.380 123 H HA 0.436 4.991 4.556 -0.002 0.000 0.231 123 H C -1.976 173.329 175.328 -0.037 0.000 1.415 123 H CA -2.630 53.455 56.048 0.061 0.000 1.433 123 H CB 1.385 31.241 29.762 0.157 0.000 1.544 123 H HN 0.363 nan 8.280 nan 0.000 0.503 124 P HA -0.110 nan 4.420 nan 0.000 0.200 124 P C 1.333 178.599 177.300 -0.057 0.000 1.198 124 P CA 1.343 64.435 63.100 -0.013 0.000 0.892 124 P CB 0.206 31.905 31.700 -0.000 0.000 0.724 125 S N 0.247 115.917 115.700 -0.049 0.000 2.709 125 S HA -0.245 4.223 4.470 -0.002 0.000 0.340 125 S C 1.202 175.751 174.600 -0.085 0.000 1.366 125 S CA 1.881 60.044 58.200 -0.061 0.000 1.096 125 S CB -1.989 61.174 63.200 -0.062 0.000 1.016 125 S HN 0.334 nan 8.310 nan 0.000 0.459 126 E N 1.910 122.046 120.200 -0.107 0.000 2.304 126 E HA 0.347 4.696 4.350 -0.002 0.000 0.212 126 E C 1.001 177.463 176.600 -0.231 0.000 1.185 126 E CA 0.355 56.659 56.400 -0.161 0.000 1.326 126 E CB -0.457 29.132 29.700 -0.184 0.000 1.283 126 E HN 0.722 nan 8.360 nan 0.000 0.440 127 G N 1.745 110.433 108.800 -0.186 0.000 2.293 127 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.271 127 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.271 127 G C 0.132 174.834 174.900 -0.331 0.000 0.857 127 G CA 0.304 45.281 45.100 -0.205 0.000 1.221 127 G HN 0.293 nan 8.290 nan 0.000 0.445 128 L N 0.315 121.281 121.223 -0.429 0.000 2.494 128 L HA 0.495 4.834 4.340 -0.002 0.000 0.251 128 L C 0.240 176.852 176.870 -0.429 0.000 1.119 128 L CA -0.376 54.012 54.840 -0.753 0.000 1.026 128 L CB 0.880 42.340 42.059 -0.997 0.000 1.370 128 L HN 0.109 nan 8.230 nan 0.000 0.426 129 E N 2.030 122.074 120.200 -0.260 0.000 2.156 129 E HA 0.381 4.730 4.350 -0.002 0.000 0.279 129 E C 0.088 176.521 176.600 -0.279 0.000 0.965 129 E CA -0.257 56.049 56.400 -0.157 0.000 0.789 129 E CB 0.951 30.609 29.700 -0.069 0.000 1.098 129 E HN 0.276 nan 8.360 nan 0.000 0.397 130 E N 2.004 122.109 120.200 -0.157 0.000 3.211 130 E HA -0.298 4.051 4.350 -0.002 0.000 0.393 130 E C 0.224 176.734 176.600 -0.151 0.000 1.515 130 E CA 1.711 57.984 56.400 -0.212 0.000 1.385 130 E CB -0.821 28.646 29.700 -0.388 0.000 1.616 130 E HN 0.748 nan 8.360 nan 0.000 0.489 131 N N 0.523 118.954 118.700 -0.448 0.000 2.545 131 N HA 0.045 4.784 4.740 -0.002 0.000 0.283 131 N C -1.264 174.212 175.510 -0.056 0.000 1.596 131 N CA -0.134 52.798 53.050 -0.197 0.000 0.862 131 N CB -0.337 38.074 38.487 -0.125 0.000 1.422 131 N HN 0.124 nan 8.380 nan 0.000 0.489 132 Y N 0.473 120.926 120.300 0.255 0.000 2.299 132 Y HA 0.365 4.914 4.550 -0.002 0.000 0.326 132 Y C 1.254 177.344 175.900 0.316 0.000 1.164 132 Y CA -1.935 56.296 58.100 0.217 0.000 1.234 132 Y CB 0.304 38.869 38.460 0.175 0.000 1.219 132 Y HN 0.069 nan 8.280 nan 0.000 0.497 133 c N 5.686 124.516 118.600 0.383 0.000 2.409 133 c HA 0.164 4.733 4.570 -0.002 0.000 0.398 133 c C 0.843 175.162 174.090 0.381 0.000 1.507 133 c CA -0.445 56.067 56.329 0.305 0.000 1.460 133 c CB -1.714 40.907 42.510 0.186 0.000 2.472 133 c HN 0.602 nan 8.230 nan 0.000 0.614 134 R N 2.409 123.112 120.500 0.339 0.000 2.950 134 R HA 0.473 4.812 4.340 -0.002 0.000 0.253 134 R C -0.344 175.826 176.300 -0.216 0.000 1.168 134 R CA -0.865 55.248 56.100 0.021 0.000 1.014 134 R CB 0.801 30.894 30.300 -0.345 0.000 1.228 134 R HN 0.626 nan 8.270 nan 0.000 0.487 135 N N 1.685 120.245 118.700 -0.234 0.000 2.752 135 N HA 0.208 4.947 4.740 -0.002 0.000 0.260 135 N C -2.052 173.329 175.510 -0.215 0.000 1.562 135 N CA -1.669 51.275 53.050 -0.176 0.000 0.788 135 N CB 0.814 39.321 38.487 0.033 0.000 1.192 135 N HN 0.136 nan 8.380 nan 0.000 0.503 136 P HA -0.090 nan 4.420 nan 0.000 0.214 136 P C 0.461 177.446 177.300 -0.525 0.000 1.162 136 P CA 1.384 64.107 63.100 -0.628 0.000 0.879 136 P CB 0.290 31.278 31.700 -1.187 0.000 0.786 137 D N -1.259 118.936 120.400 -0.343 0.000 2.347 137 D HA -0.095 4.544 4.640 -0.002 0.000 0.213 137 D C 0.324 176.695 176.300 0.118 0.000 0.985 137 D CA 0.187 54.222 54.000 0.058 0.000 0.879 137 D CB -1.588 39.479 40.800 0.446 0.000 0.919 137 D HN 0.309 nan 8.370 nan 0.000 0.526 138 N N 0.729 119.488 118.700 0.098 0.000 2.643 138 N HA -0.204 4.534 4.740 -0.002 0.000 0.267 138 N C -1.275 174.328 175.510 0.156 0.000 1.158 138 N CA 0.633 53.745 53.050 0.104 0.000 0.684 138 N CB -1.328 37.195 38.487 0.059 0.000 0.879 138 N HN 0.303 nan 8.380 nan 0.000 0.553 139 D N 1.741 122.287 120.400 0.242 0.000 2.253 139 D HA 0.304 4.943 4.640 -0.002 0.000 0.249 139 D C -1.390 175.000 176.300 0.149 0.000 1.049 139 D CA -1.789 52.350 54.000 0.232 0.000 0.929 139 D CB 1.412 42.442 40.800 0.383 0.000 1.176 139 D HN 0.337 nan 8.370 nan 0.000 0.437 140 P HA -0.025 nan 4.420 nan 0.000 0.227 140 P C 0.744 178.026 177.300 -0.030 0.000 1.161 140 P CA 0.832 63.947 63.100 0.025 0.000 0.788 140 P CB 0.458 32.161 31.700 0.006 0.000 0.822 141 Q N -0.334 119.395 119.800 -0.118 0.000 2.403 141 Q HA 0.288 4.627 4.340 -0.002 0.000 0.203 141 Q C 1.010 176.915 176.000 -0.159 0.000 0.932 141 Q CA 0.497 56.128 55.803 -0.286 0.000 0.945 141 Q CB 0.184 28.507 28.738 -0.693 0.000 1.045 141 Q HN 0.246 nan 8.270 nan 0.000 0.511 142 G N 1.471 110.308 108.800 0.063 0.000 2.472 142 G HA2 -0.187 3.771 3.960 -0.002 0.000 0.205 142 G HA3 -0.187 3.771 3.960 -0.002 0.000 0.205 142 G C -2.841 172.280 174.900 0.368 0.000 1.270 142 G CA -1.237 43.964 45.100 0.168 0.000 0.974 142 G HN 0.004 nan 8.290 nan 0.000 0.542 143 P HA 0.299 nan 4.420 nan 0.000 0.263 143 P C 0.144 177.662 177.300 0.363 0.000 1.195 143 P CA 0.705 63.916 63.100 0.184 0.000 0.762 143 P CB 0.094 31.764 31.700 -0.050 0.000 0.799 144 W N 2.785 124.205 121.300 0.199 0.000 3.307 144 W HA 0.703 5.362 4.660 -0.002 0.000 0.376 144 W C -1.391 175.131 176.519 0.005 0.000 1.113 144 W CA -0.891 56.503 57.345 0.082 0.000 1.087 144 W CB 0.499 29.926 29.460 -0.056 0.000 1.511 144 W HN 0.581 nan 8.180 nan 0.000 0.604 145 c N -0.978 117.745 118.600 0.206 0.000 3.292 145 c HA 0.651 5.220 4.570 -0.002 0.000 0.338 145 c C -1.113 172.952 174.090 -0.042 0.000 1.323 145 c CA -0.917 55.151 56.329 -0.435 0.000 1.232 145 c CB 0.626 42.890 42.510 -0.410 0.000 1.517 145 c HN 0.660 nan 8.230 nan 0.000 0.470 146 Y N 1.028 121.246 120.300 -0.138 0.000 2.298 146 Y HA 0.676 5.225 4.550 -0.002 0.000 0.329 146 Y C 1.295 177.165 175.900 -0.050 0.000 1.293 146 Y CA 0.687 58.802 58.100 0.026 0.000 1.388 146 Y CB 1.007 39.466 38.460 -0.003 0.000 1.309 146 Y HN 1.007 nan 8.280 nan 0.000 0.544 147 T N -3.074 111.609 114.554 0.216 0.000 2.900 147 T HA 0.237 4.586 4.350 -0.002 0.000 0.295 147 T C 0.930 175.752 174.700 0.204 0.000 1.044 147 T CA -0.141 62.047 62.100 0.146 0.000 0.995 147 T CB 1.135 70.057 68.868 0.090 0.000 1.072 147 T HN 0.791 nan 8.240 nan 0.000 0.473 148 T N -0.143 114.467 114.554 0.093 0.000 2.792 148 T HA -0.164 4.185 4.350 -0.002 0.000 0.268 148 T C 0.608 175.334 174.700 0.043 0.000 1.059 148 T CA 1.454 63.583 62.100 0.049 0.000 1.136 148 T CB -0.788 68.094 68.868 0.023 0.000 0.846 148 T HN 0.701 nan 8.240 nan 0.000 0.489 149 D N 2.708 123.166 120.400 0.096 0.000 2.358 149 D HA 0.211 4.850 4.640 -0.002 0.000 0.258 149 D C -1.578 174.775 176.300 0.087 0.000 1.223 149 D CA -2.476 51.570 54.000 0.076 0.000 0.886 149 D CB 1.561 42.404 40.800 0.073 0.000 1.120 149 D HN 0.077 nan 8.370 nan 0.000 0.482 150 P HA -0.136 nan 4.420 nan 0.000 0.216 150 P C 0.793 178.126 177.300 0.054 0.000 1.150 150 P CA 1.086 64.125 63.100 -0.102 0.000 0.843 150 P CB 0.378 32.031 31.700 -0.077 0.000 0.787 151 E N -0.844 119.401 120.200 0.075 0.000 2.250 151 E HA 0.008 4.357 4.350 -0.002 0.000 0.192 151 E C 0.763 177.426 176.600 0.106 0.000 0.986 151 E CA 0.569 57.018 56.400 0.082 0.000 0.849 151 E CB 0.020 29.742 29.700 0.036 0.000 0.797 151 E HN 0.295 nan 8.360 nan 0.000 0.482 152 K N 1.519 121.987 120.400 0.114 0.000 2.265 152 K HA 0.188 4.507 4.320 -0.002 0.000 0.267 152 K C 0.955 177.560 176.600 0.009 0.000 0.994 152 K CA -0.309 56.002 56.287 0.040 0.000 0.860 152 K CB 1.734 34.216 32.500 -0.029 0.000 1.099 152 K HN -0.146 nan 8.250 nan 0.000 0.448 153 R N 3.753 124.208 120.500 -0.075 0.000 2.075 153 R HA -0.144 4.195 4.340 -0.002 0.000 0.230 153 R C 0.263 176.417 176.300 -0.243 0.000 1.140 153 R CA 1.740 57.588 56.100 -0.420 0.000 0.928 153 R CB -0.089 30.125 30.300 -0.142 0.000 0.834 153 R HN 0.659 nan 8.270 nan 0.000 0.429 154 Y N -2.639 117.540 120.300 -0.200 0.000 2.965 154 Y HA 0.657 5.206 4.550 -0.002 0.000 0.310 154 Y C -1.134 174.642 175.900 -0.208 0.000 1.480 154 Y CA -1.274 56.745 58.100 -0.135 0.000 1.094 154 Y CB 1.355 39.677 38.460 -0.230 0.000 1.377 154 Y HN 0.040 nan 8.280 nan 0.000 0.514 155 D N -1.675 118.246 120.400 -0.798 0.000 2.913 155 D HA 0.156 4.794 4.640 -0.002 0.000 0.293 155 D C -2.253 173.833 176.300 -0.355 0.000 1.238 155 D CA -0.571 52.871 54.000 -0.931 0.000 0.738 155 D CB 1.295 41.813 40.800 -0.469 0.000 1.254 155 D HN 0.524 nan 8.370 nan 0.000 0.429 156 Y N 0.425 120.711 120.300 -0.023 0.000 2.323 156 Y HA 0.381 4.930 4.550 -0.001 0.000 0.331 156 Y C 0.709 176.647 175.900 0.063 0.000 1.092 156 Y CA -0.385 57.783 58.100 0.114 0.000 1.150 156 Y CB 1.107 39.604 38.460 0.062 0.000 1.200 156 Y HN 0.254 nan 8.280 nan 0.000 0.472 157 c N 1.617 120.355 118.600 0.230 0.000 2.443 157 c HA 0.254 4.823 4.570 -0.002 0.000 0.369 157 c C 0.313 174.448 174.090 0.075 0.000 1.241 157 c CA -0.783 55.612 56.329 0.110 0.000 2.413 157 c CB 0.660 43.212 42.510 0.071 0.000 2.451 157 c HN 0.739 nan 8.230 nan 0.000 0.595 158 D N 1.194 121.614 120.400 0.034 0.000 2.443 158 D HA 0.478 5.116 4.640 -0.002 0.000 0.221 158 D C -0.835 175.453 176.300 -0.019 0.000 1.097 158 D CA 0.089 54.092 54.000 0.006 0.000 0.865 158 D CB 0.056 40.861 40.800 0.008 0.000 1.034 158 D HN 0.443 nan 8.370 nan 0.000 0.511 159 I N 4.774 125.306 120.570 -0.064 0.000 2.411 159 I HA 0.191 4.360 4.170 -0.002 0.000 0.284 159 I C -0.016 176.052 176.117 -0.082 0.000 1.012 159 I CA -0.809 60.418 61.300 -0.123 0.000 1.119 159 I CB 1.298 39.093 38.000 -0.343 0.000 1.261 159 I HN 0.248 nan 8.210 nan 0.000 0.448 160 L N 6.195 127.412 121.223 -0.010 0.000 2.601 160 L HA -0.023 4.316 4.340 -0.002 0.000 0.277 160 L C 0.876 177.763 176.870 0.028 0.000 1.219 160 L CA 0.607 55.461 54.840 0.024 0.000 0.915 160 L CB 0.077 42.170 42.059 0.057 0.000 1.160 160 L HN 0.646 nan 8.230 nan 0.000 0.494 161 E N 2.209 122.422 120.200 0.023 0.000 2.415 161 E HA 0.034 4.383 4.350 -0.002 0.000 0.262 161 E C -0.590 176.040 176.600 0.049 0.000 1.038 161 E CA -0.655 55.763 56.400 0.029 0.000 0.921 161 E CB 0.747 30.458 29.700 0.018 0.000 0.950 161 E HN 0.588 nan 8.360 nan 0.000 0.438 162 c N 4.390 123.023 118.600 0.055 0.000 2.520 162 c HA 0.299 4.868 4.570 -0.002 0.000 0.376 162 c C 0.396 174.512 174.090 0.043 0.000 1.268 162 c CA -0.479 55.884 56.329 0.056 0.000 2.414 162 c CB -0.071 42.475 42.510 0.059 0.000 2.521 162 c HN 0.989 nan 8.230 nan 0.000 0.618 163 E N 0.815 121.040 120.200 0.042 0.000 3.545 163 E HA -0.176 4.173 4.350 -0.002 0.000 0.217 163 E C -0.572 176.061 176.600 0.054 0.000 1.410 163 E CA 1.484 57.903 56.400 0.033 0.000 2.126 163 E CB -0.936 28.772 29.700 0.013 0.000 2.100 163 E HN 0.960 nan 8.360 nan 0.000 0.518 164 E N -0.173 120.050 120.200 0.037 0.000 1.729 164 E HA 0.510 4.859 4.350 -0.002 0.000 0.220 164 E C -0.374 176.210 176.600 -0.027 0.000 1.866 164 E CA 0.084 56.497 56.400 0.022 0.000 1.096 164 E CB -0.296 29.443 29.700 0.066 0.000 1.402 164 E HN 0.407 nan 8.360 nan 0.000 0.619 165 E N -1.381 118.766 120.200 -0.089 0.000 2.629 165 E HA 0.376 4.725 4.350 -0.002 0.000 0.196 165 E C -0.380 176.098 176.600 -0.204 0.000 0.977 165 E CA 0.784 57.116 56.400 -0.112 0.000 1.663 165 E CB 1.112 30.757 29.700 -0.091 0.000 2.258 165 E HN 0.827 nan 8.360 nan 0.000 1.079 166 c N -0.459 117.972 118.600 -0.283 0.000 3.284 166 c HA 0.808 5.377 4.570 -0.002 0.000 0.348 166 c C -1.442 172.403 174.090 -0.409 0.000 1.448 166 c CA -1.386 54.724 56.329 -0.364 0.000 1.223 166 c CB 0.346 42.692 42.510 -0.272 0.000 1.588 166 c HN 0.215 nan 8.230 nan 0.000 0.451 167 M N 0.206 119.582 119.600 -0.373 0.000 2.395 167 M HA 0.690 5.169 4.480 -0.002 0.000 0.307 167 M C -0.838 175.336 176.300 -0.209 0.000 1.091 167 M CA -0.220 54.931 55.300 -0.249 0.000 0.919 167 M CB 1.018 33.512 32.600 -0.178 0.000 1.662 167 M HN 0.800 nan 8.290 nan 0.000 0.440 168 H N -0.120 118.925 119.070 -0.043 0.000 2.534 168 H HA 0.561 5.116 4.556 -0.002 0.000 0.364 168 H C 0.838 176.161 175.328 -0.009 0.000 1.328 168 H CA -0.002 56.032 56.048 -0.023 0.000 1.415 168 H CB 0.590 30.345 29.762 -0.012 0.000 1.573 168 H HN 1.034 nan 8.280 nan 0.000 0.601 169 C N -0.218 119.165 119.300 0.139 0.000 5.145 169 C HA -0.330 4.129 4.460 -0.002 0.000 0.287 169 C C 2.071 177.100 174.990 0.066 0.000 2.128 169 C CA 2.041 61.110 59.018 0.086 0.000 1.936 169 C CB -1.883 25.908 27.740 0.085 0.000 3.230 169 C HN 1.028 nan 8.230 nan 0.000 0.589 170 S N -0.366 115.379 115.700 0.074 0.000 2.733 170 S HA 0.483 4.952 4.470 -0.002 0.000 0.270 170 S C 0.939 175.601 174.600 0.105 0.000 1.062 170 S CA 1.476 59.723 58.200 0.077 0.000 1.256 170 S CB 0.867 64.110 63.200 0.072 0.000 1.187 170 S HN 2.817 nan 8.310 nan 0.000 0.666 171 G N 2.006 110.871 108.800 0.108 0.000 2.141 171 G HA2 -0.354 3.604 3.960 -0.002 0.000 0.242 171 G HA3 -0.354 3.604 3.960 -0.002 0.000 0.242 171 G C 0.472 175.461 174.900 0.148 0.000 0.982 171 G CA 1.022 46.218 45.100 0.160 0.000 0.662 171 G HN 0.580 nan 8.290 nan 0.000 0.527 172 E N 0.465 120.727 120.200 0.102 0.000 2.464 172 E HA -0.312 4.037 4.350 -0.002 0.000 0.250 172 E C 1.329 177.963 176.600 0.058 0.000 1.063 172 E CA 2.542 58.983 56.400 0.069 0.000 1.155 172 E CB -0.471 29.261 29.700 0.053 0.000 1.041 172 E HN 0.757 nan 8.360 nan 0.000 0.495 173 N N -1.273 117.470 118.700 0.072 0.000 2.541 173 N HA 0.035 4.774 4.740 -0.002 0.000 0.297 173 N C -1.187 174.396 175.510 0.121 0.000 1.503 173 N CA -0.445 52.639 53.050 0.057 0.000 0.919 173 N CB 0.029 38.531 38.487 0.026 0.000 1.305 173 N HN 0.198 nan 8.380 nan 0.000 0.501 174 Y N 2.600 122.904 120.300 0.006 0.000 2.969 174 Y HA -0.112 4.437 4.550 -0.001 0.000 0.339 174 Y C -0.049 175.841 175.900 -0.017 0.000 1.272 174 Y CA 0.093 58.192 58.100 -0.001 0.000 1.577 174 Y CB 0.300 38.762 38.460 0.004 0.000 1.234 174 Y HN 0.374 nan 8.280 nan 0.000 0.590 175 D N 4.162 124.648 120.400 0.144 0.000 2.952 175 D HA 0.252 4.891 4.640 -0.002 0.000 0.373 175 D C 0.318 176.536 176.300 -0.136 0.000 1.360 175 D CA -0.087 53.828 54.000 -0.141 0.000 0.788 175 D CB -0.437 40.355 40.800 -0.013 0.000 1.192 175 D HN 0.678 nan 8.370 nan 0.000 0.462 176 G N 0.061 108.639 108.800 -0.370 0.000 2.525 176 G HA2 0.344 4.303 3.960 -0.002 0.000 0.287 176 G HA3 0.344 4.303 3.960 -0.002 0.000 0.287 176 G C -0.012 174.521 174.900 -0.612 0.000 1.350 176 G CA -0.763 44.339 45.100 0.003 0.000 1.039 176 G HN 0.128 nan 8.290 nan 0.000 0.513 177 K N -0.388 119.649 120.400 -0.606 0.000 2.934 177 K HA 0.385 4.704 4.320 -0.002 0.000 0.210 177 K C -0.622 175.629 176.600 -0.581 0.000 1.122 177 K CA -0.127 55.378 56.287 -1.303 0.000 1.033 177 K CB 0.074 32.246 32.500 -0.547 0.000 0.779 177 K HN 0.277 nan 8.250 nan 0.000 0.459 178 I N 1.884 122.306 120.570 -0.248 0.000 2.420 178 I HA 0.080 4.249 4.170 -0.002 0.000 0.282 178 I C 0.073 176.334 176.117 0.240 0.000 1.019 178 I CA -0.371 60.986 61.300 0.094 0.000 1.130 178 I CB 1.881 39.967 38.000 0.144 0.000 1.262 178 I HN 0.111 nan 8.210 nan 0.000 0.454 179 S N 5.232 121.076 115.700 0.242 0.000 2.525 179 S HA 0.304 4.772 4.470 -0.002 0.000 0.242 179 S C -0.187 174.464 174.600 0.085 0.000 1.164 179 S CA -0.640 57.667 58.200 0.179 0.000 1.154 179 S CB -0.096 63.189 63.200 0.142 0.000 0.875 179 S HN 0.643 nan 8.310 nan 0.000 0.482 180 K N 1.749 122.203 120.400 0.089 0.000 2.601 180 K HA 0.338 4.657 4.320 -0.002 0.000 0.249 180 K C -0.045 176.597 176.600 0.071 0.000 0.966 180 K CA -0.316 56.009 56.287 0.063 0.000 0.827 180 K CB 1.583 34.118 32.500 0.059 0.000 1.178 180 K HN 0.305 nan 8.250 nan 0.000 0.437 181 T N 1.143 115.733 114.554 0.060 0.000 2.698 181 T HA 0.026 4.375 4.350 -0.002 0.000 0.295 181 T C 1.564 176.301 174.700 0.062 0.000 1.007 181 T CA -0.487 61.658 62.100 0.075 0.000 0.980 181 T CB 0.431 69.332 68.868 0.056 0.000 1.036 181 T HN 0.669 nan 8.240 nan 0.000 0.526 182 M N 1.451 121.090 119.600 0.066 0.000 2.294 182 M HA -0.223 4.256 4.480 -0.002 0.000 0.249 182 M C 1.789 178.102 176.300 0.021 0.000 1.068 182 M CA 2.686 58.009 55.300 0.040 0.000 1.063 182 M CB -1.730 30.885 32.600 0.025 0.000 1.315 182 M HN 0.825 nan 8.290 nan 0.000 0.417 183 S N -1.672 114.036 115.700 0.013 0.000 2.568 183 S HA 0.533 5.002 4.470 -0.002 0.000 0.232 183 S C 0.973 175.579 174.600 0.009 0.000 0.975 183 S CA 0.138 58.340 58.200 0.003 0.000 0.949 183 S CB -0.037 63.157 63.200 -0.011 0.000 0.829 183 S HN 0.949 nan 8.310 nan 0.000 0.479 184 G N 1.663 110.475 108.800 0.019 0.000 2.248 184 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.263 184 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.263 184 G C -0.515 174.396 174.900 0.018 0.000 1.082 184 G CA -0.426 44.686 45.100 0.020 0.000 0.863 184 G HN 0.409 nan 8.290 nan 0.000 0.495 185 L N 0.695 121.930 121.223 0.019 0.000 2.313 185 L HA 0.445 4.784 4.340 -0.002 0.000 0.273 185 L C 0.674 177.552 176.870 0.013 0.000 1.028 185 L CA -1.019 53.831 54.840 0.016 0.000 0.871 185 L CB 1.425 43.491 42.059 0.013 0.000 1.242 185 L HN 0.147 nan 8.230 nan 0.000 0.434 186 E N 1.428 121.635 120.200 0.012 0.000 3.131 186 E HA -0.143 4.206 4.350 -0.002 0.000 0.258 186 E C -0.198 176.386 176.600 -0.027 0.000 0.901 186 E CA 0.341 56.742 56.400 0.002 0.000 0.964 186 E CB 0.358 30.059 29.700 0.001 0.000 0.903 186 E HN 0.618 nan 8.360 nan 0.000 0.537 187 c N 4.221 122.788 118.600 -0.056 0.000 2.465 187 c HA -0.102 4.467 4.570 -0.002 0.000 0.402 187 c C 1.343 175.333 174.090 -0.167 0.000 1.448 187 c CA 0.075 56.319 56.329 -0.142 0.000 1.589 187 c CB -0.708 41.664 42.510 -0.229 0.000 2.535 187 c HN 0.673 nan 8.230 nan 0.000 0.600 188 Q N 2.262 121.959 119.800 -0.172 0.000 2.333 188 Q HA 0.314 4.652 4.340 -0.002 0.000 0.299 188 Q C 0.100 175.888 176.000 -0.353 0.000 1.067 188 Q CA 0.209 55.899 55.803 -0.188 0.000 0.943 188 Q CB 0.470 29.118 28.738 -0.149 0.000 1.233 188 Q HN 0.896 nan 8.270 nan 0.000 0.401 189 A N 3.617 126.280 122.820 -0.261 0.000 2.310 189 A HA 0.218 4.537 4.320 -0.002 0.000 0.299 189 A C -0.278 177.183 177.584 -0.205 0.000 1.147 189 A CA -0.617 51.253 52.037 -0.278 0.000 0.818 189 A CB 0.134 19.046 19.000 -0.147 0.000 1.096 189 A HN 1.080 nan 8.150 nan 0.000 0.495 190 W N 0.357 121.598 121.300 -0.100 0.000 2.358 190 W HA -0.092 4.566 4.660 -0.003 0.000 0.303 190 W C 0.739 177.277 176.519 0.031 0.000 1.208 190 W CA 1.126 58.419 57.345 -0.087 0.000 1.274 190 W CB 0.142 29.548 29.460 -0.091 0.000 1.138 190 W HN 0.581 nan 8.180 nan 0.000 0.515 191 D N 0.392 120.918 120.400 0.211 0.000 3.038 191 D HA 0.077 4.716 4.640 -0.002 0.000 0.243 191 D C 0.098 176.461 176.300 0.105 0.000 1.245 191 D CA 0.281 54.374 54.000 0.156 0.000 0.871 191 D CB -0.026 40.829 40.800 0.092 0.000 1.089 191 D HN -0.093 nan 8.370 nan 0.000 0.464 192 S N -0.438 115.345 115.700 0.138 0.000 2.788 192 S HA 0.407 4.876 4.470 -0.002 0.000 0.291 192 S C 0.410 175.075 174.600 0.109 0.000 1.061 192 S CA -0.161 58.090 58.200 0.085 0.000 0.923 192 S CB 1.436 64.655 63.200 0.032 0.000 1.339 192 S HN 0.046 nan 8.310 nan 0.000 0.591 193 Q N -0.339 119.495 119.800 0.056 0.000 1.842 193 Q HA 0.250 4.589 4.340 -0.002 0.000 0.180 193 Q C -0.995 175.031 176.000 0.043 0.000 0.751 193 Q CA 0.194 56.007 55.803 0.016 0.000 0.861 193 Q CB 0.772 29.486 28.738 -0.039 0.000 1.223 193 Q HN 0.735 nan 8.270 nan 0.000 0.401 194 S N -1.432 114.304 115.700 0.060 0.000 2.588 194 S HA 0.523 4.992 4.470 -0.002 0.000 0.269 194 S C -2.509 172.156 174.600 0.108 0.000 1.157 194 S CA -0.881 57.364 58.200 0.075 0.000 0.824 194 S CB 2.018 65.233 63.200 0.025 0.000 1.126 194 S HN -0.175 nan 8.310 nan 0.000 0.464 195 P HA -0.040 nan 4.420 nan 0.000 0.234 195 P C -0.382 176.914 177.300 -0.008 0.000 1.162 195 P CA 1.014 64.154 63.100 0.066 0.000 0.759 195 P CB -0.484 31.235 31.700 0.030 0.000 0.813 196 H N -0.618 118.469 119.070 0.027 0.000 2.600 196 H HA 0.561 5.116 4.556 -0.002 0.000 0.357 196 H C -0.156 175.175 175.328 0.005 0.000 1.106 196 H CA -1.326 54.747 56.048 0.042 0.000 1.193 196 H CB 2.050 31.877 29.762 0.108 0.000 1.594 196 H HN -0.073 nan 8.280 nan 0.000 0.526 197 A N 2.711 125.607 122.820 0.125 0.000 2.425 197 A HA 0.383 4.702 4.320 -0.002 0.000 0.249 197 A C -0.235 177.375 177.584 0.043 0.000 1.084 197 A CA 0.025 52.081 52.037 0.032 0.000 0.781 197 A CB -0.309 18.708 19.000 0.028 0.000 1.019 197 A HN 0.958 nan 8.150 nan 0.000 0.490 198 H N -2.107 116.915 119.070 -0.079 0.000 2.948 198 H HA 0.644 5.199 4.556 -0.002 0.000 0.315 198 H C -0.115 175.252 175.328 0.064 0.000 1.360 198 H CA -0.365 55.660 56.048 -0.039 0.000 1.125 198 H CB 1.102 30.597 29.762 -0.446 0.000 1.844 198 H HN 0.646 nan 8.280 nan 0.000 0.529 199 G N 0.233 109.158 108.800 0.208 0.000 4.547 199 G HA2 0.177 4.136 3.960 -0.002 0.000 0.301 199 G HA3 0.177 4.136 3.960 -0.002 0.000 0.301 199 G C -1.250 173.878 174.900 0.380 0.000 1.240 199 G CA -0.220 44.947 45.100 0.111 0.000 0.970 199 G HN 0.418 nan 8.290 nan 0.000 0.574 200 Y N 1.962 122.787 120.300 0.876 0.000 2.724 200 Y HA 0.323 4.872 4.550 -0.002 0.000 0.332 200 Y C 0.533 176.753 175.900 0.534 0.000 1.276 200 Y CA -1.022 57.476 58.100 0.664 0.000 1.597 200 Y CB 0.183 38.999 38.460 0.592 0.000 1.584 200 Y HN 0.145 nan 8.280 nan 0.000 0.478 201 I N 3.695 124.438 120.570 0.288 0.000 2.352 201 I HA 0.156 4.325 4.170 -0.002 0.000 0.290 201 I C -1.802 174.309 176.117 -0.010 0.000 1.036 201 I CA -2.375 58.988 61.300 0.106 0.000 1.336 201 I CB 1.259 39.213 38.000 -0.077 0.000 1.407 201 I HN 0.215 nan 8.210 nan 0.000 0.497 202 P HA -0.168 nan 4.420 nan 0.000 0.214 202 P C 1.851 179.120 177.300 -0.052 0.000 1.163 202 P CA 1.865 64.982 63.100 0.027 0.000 0.889 202 P CB 0.190 31.922 31.700 0.053 0.000 0.790 203 S N -0.011 115.649 115.700 -0.067 0.000 2.372 203 S HA -0.254 4.214 4.470 -0.002 0.000 0.227 203 S C 1.941 176.434 174.600 -0.179 0.000 1.044 203 S CA 1.400 59.542 58.200 -0.096 0.000 1.050 203 S CB -1.384 61.762 63.200 -0.090 0.000 0.901 203 S HN 0.079 nan 8.310 nan 0.000 0.447 204 K N 0.632 120.837 120.400 -0.325 0.000 2.360 204 K HA 0.035 4.353 4.320 -0.002 0.000 0.201 204 K C -0.539 175.498 176.600 -0.938 0.000 1.046 204 K CA 0.783 56.681 56.287 -0.648 0.000 0.940 204 K CB -0.153 31.838 32.500 -0.849 0.000 0.748 204 K HN 0.603 nan 8.250 nan 0.000 0.465 205 F N -0.453 119.480 119.950 -0.029 0.000 3.094 205 F HA 0.219 4.745 4.527 -0.002 0.000 0.385 205 F C -2.049 173.718 175.800 -0.056 0.000 1.231 205 F CA -1.765 56.209 58.000 -0.045 0.000 1.207 205 F CB 1.747 40.715 39.000 -0.053 0.000 1.703 205 F HN -0.185 nan 8.300 nan 0.000 0.610 206 P HA -0.179 nan 4.420 nan 0.000 0.220 206 P C 0.683 177.993 177.300 0.017 0.000 1.144 206 P CA 1.464 64.576 63.100 0.020 0.000 0.800 206 P CB 0.113 31.816 31.700 0.005 0.000 0.772 207 N N -2.383 116.340 118.700 0.039 0.000 2.234 207 N HA 0.034 4.773 4.740 -0.002 0.000 0.227 207 N C 0.930 176.422 175.510 -0.030 0.000 1.151 207 N CA 0.004 53.054 53.050 -0.001 0.000 0.865 207 N CB -0.002 38.485 38.487 -0.001 0.000 1.066 207 N HN -0.170 nan 8.380 nan 0.000 0.515 208 K N 0.091 120.468 120.400 -0.040 0.000 2.360 208 K HA 0.125 4.444 4.320 -0.002 0.000 0.196 208 K C -0.006 176.471 176.600 -0.206 0.000 1.049 208 K CA -0.136 56.075 56.287 -0.127 0.000 1.049 208 K CB -0.275 32.135 32.500 -0.149 0.000 0.881 208 K HN 0.308 nan 8.250 nan 0.000 0.542 209 N N 1.063 119.669 118.700 -0.156 0.000 2.744 209 N HA -0.151 4.588 4.740 -0.002 0.000 0.263 209 N C -1.124 174.231 175.510 -0.259 0.000 1.150 209 N CA 0.203 53.164 53.050 -0.147 0.000 0.668 209 N CB -1.518 36.895 38.487 -0.123 0.000 0.908 209 N HN 0.176 nan 8.380 nan 0.000 0.562 210 L N 1.841 122.905 121.223 -0.266 0.000 3.030 210 L HA 0.251 4.590 4.340 -0.002 0.000 0.252 210 L C 0.783 177.615 176.870 -0.063 0.000 1.316 210 L CA -0.740 53.830 54.840 -0.451 0.000 0.975 210 L CB 0.215 41.928 42.059 -0.576 0.000 1.357 210 L HN 0.096 nan 8.230 nan 0.000 0.534 211 K N 1.232 121.626 120.400 -0.011 0.000 2.397 211 K HA 0.153 4.471 4.320 -0.002 0.000 0.265 211 K C 1.191 177.773 176.600 -0.030 0.000 0.982 211 K CA 0.679 56.978 56.287 0.020 0.000 0.931 211 K CB 0.360 32.907 32.500 0.078 0.000 0.943 211 K HN 0.307 nan 8.250 nan 0.000 0.501 212 K N 1.930 122.260 120.400 -0.117 0.000 1.967 212 K HA -0.279 4.040 4.320 -0.002 0.000 0.106 212 K C 0.622 177.130 176.600 -0.153 0.000 1.155 212 K CA 2.391 58.540 56.287 -0.229 0.000 0.468 212 K CB -1.631 30.544 32.500 -0.542 0.000 0.548 212 K HN 1.084 nan 8.250 nan 0.000 0.984 213 N N 0.193 118.670 118.700 -0.371 0.000 2.703 213 N HA 0.284 5.023 4.740 -0.002 0.000 0.283 213 N C -1.512 173.890 175.510 -0.180 0.000 1.851 213 N CA -0.526 52.342 53.050 -0.302 0.000 0.826 213 N CB 0.245 38.536 38.487 -0.328 0.000 1.239 213 N HN 0.506 nan 8.380 nan 0.000 0.495 214 Y N 0.266 120.687 120.300 0.201 0.000 2.323 214 Y HA 0.367 4.917 4.550 -0.001 0.000 0.331 214 Y C 1.209 177.248 175.900 0.232 0.000 1.092 214 Y CA -1.509 56.664 58.100 0.121 0.000 1.150 214 Y CB 0.832 39.294 38.460 0.004 0.000 1.200 214 Y HN 0.242 nan 8.280 nan 0.000 0.472 215 c N 4.970 123.718 118.600 0.247 0.000 2.608 215 c HA 0.199 4.768 4.570 -0.002 0.000 0.407 215 c C 0.727 174.788 174.090 -0.048 0.000 1.322 215 c CA -0.431 55.984 56.329 0.145 0.000 1.778 215 c CB -0.875 41.726 42.510 0.152 0.000 2.654 215 c HN 0.686 nan 8.230 nan 0.000 0.622 216 R N 1.755 122.143 120.500 -0.186 0.000 2.831 216 R HA 0.385 4.724 4.340 -0.002 0.000 0.266 216 R C -0.720 175.384 176.300 -0.327 0.000 1.051 216 R CA -0.681 55.197 56.100 -0.370 0.000 0.943 216 R CB 1.105 31.051 30.300 -0.590 0.000 1.228 216 R HN 0.707 nan 8.270 nan 0.000 0.467 217 N N 2.178 120.793 118.700 -0.142 0.000 2.757 217 N HA 0.158 4.897 4.740 -0.002 0.000 0.296 217 N C -1.945 173.574 175.510 0.015 0.000 1.874 217 N CA -1.360 51.723 53.050 0.056 0.000 0.885 217 N CB 0.953 39.533 38.487 0.156 0.000 1.242 217 N HN 0.278 nan 8.380 nan 0.000 0.488 218 P HA -0.006 nan 4.420 nan 0.000 0.222 218 P C 0.038 177.341 177.300 0.005 0.000 1.153 218 P CA 1.036 64.085 63.100 -0.086 0.000 0.798 218 P CB 0.278 31.889 31.700 -0.149 0.000 0.796 219 D N -1.109 119.383 120.400 0.153 0.000 2.643 219 D HA 0.124 4.763 4.640 -0.002 0.000 0.244 219 D C 0.211 176.558 176.300 0.078 0.000 1.257 219 D CA -0.871 53.209 54.000 0.134 0.000 0.831 219 D CB -0.489 40.484 40.800 0.288 0.000 1.043 219 D HN -0.213 nan 8.370 nan 0.000 0.488 220 R N -0.167 120.369 120.500 0.061 0.000 3.484 220 R HA -0.238 4.101 4.340 -0.002 0.000 0.260 220 R C 0.155 176.479 176.300 0.039 0.000 1.053 220 R CA 0.758 56.884 56.100 0.043 0.000 0.703 220 R CB -1.986 28.323 30.300 0.014 0.000 1.089 220 R HN 0.380 nan 8.270 nan 0.000 0.459 221 E N -0.397 119.842 120.200 0.066 0.000 2.410 221 E HA 0.103 4.452 4.350 -0.002 0.000 0.255 221 E C 0.998 177.619 176.600 0.037 0.000 1.194 221 E CA -0.191 56.208 56.400 -0.003 0.000 0.955 221 E CB 0.391 30.044 29.700 -0.078 0.000 0.988 221 E HN 0.125 nan 8.360 nan 0.000 0.461 222 L N 1.050 122.277 121.223 0.006 0.000 2.027 222 L HA 0.064 4.403 4.340 -0.002 0.000 0.206 222 L C 0.378 177.296 176.870 0.079 0.000 1.074 222 L CA 1.702 56.565 54.840 0.037 0.000 0.745 222 L CB -0.012 42.060 42.059 0.023 0.000 0.898 222 L HN 0.451 nan 8.230 nan 0.000 0.433 223 R N -1.071 119.500 120.500 0.119 0.000 2.626 223 R HA 0.356 4.695 4.340 -0.002 0.000 0.274 223 R C -2.488 174.006 176.300 0.324 0.000 1.031 223 R CA -1.934 54.272 56.100 0.177 0.000 0.898 223 R CB 1.190 31.570 30.300 0.132 0.000 1.222 223 R HN -0.203 nan 8.270 nan 0.000 0.455 224 P HA -0.003 nan 4.420 nan 0.000 0.272 224 P C -0.592 177.023 177.300 0.525 0.000 1.243 224 P CA 0.229 63.581 63.100 0.421 0.000 0.803 224 P CB 0.531 32.424 31.700 0.321 0.000 0.974 225 W N -2.463 118.919 121.300 0.136 0.000 2.804 225 W HA 0.428 5.086 4.660 -0.003 0.000 0.420 225 W C -1.765 174.843 176.519 0.148 0.000 1.049 225 W CA -0.739 56.672 57.345 0.109 0.000 1.133 225 W CB -0.318 29.169 29.460 0.045 0.000 1.478 225 W HN 0.731 nan 8.180 nan 0.000 0.581 226 c N -1.281 117.459 118.600 0.234 0.000 3.335 226 c HA 0.826 5.394 4.570 -0.002 0.000 0.356 226 c C -0.142 173.934 174.090 -0.023 0.000 1.570 226 c CA -1.064 55.082 56.329 -0.306 0.000 1.271 226 c CB 1.297 43.471 42.510 -0.560 0.000 1.873 226 c HN 0.528 nan 8.230 nan 0.000 0.439 227 F N 1.228 120.998 119.950 -0.300 0.000 2.368 227 F HA 0.637 5.163 4.527 -0.002 0.000 0.315 227 F C 1.159 176.792 175.800 -0.279 0.000 1.145 227 F CA 0.129 58.019 58.000 -0.183 0.000 1.095 227 F CB 1.092 39.908 39.000 -0.305 0.000 1.286 227 F HN 0.860 nan 8.300 nan 0.000 0.530 228 T N -3.425 111.051 114.554 -0.130 0.000 2.886 228 T HA 0.230 4.579 4.350 -0.002 0.000 0.292 228 T C 0.685 175.379 174.700 -0.009 0.000 1.012 228 T CA -0.211 61.845 62.100 -0.074 0.000 0.982 228 T CB 1.364 70.220 68.868 -0.020 0.000 1.018 228 T HN 0.805 nan 8.240 nan 0.000 0.451 229 T N -0.477 114.090 114.554 0.021 0.000 2.918 229 T HA -0.122 4.227 4.350 -0.002 0.000 0.271 229 T C 0.604 175.381 174.700 0.129 0.000 1.104 229 T CA 0.902 63.047 62.100 0.074 0.000 1.114 229 T CB -0.604 68.282 68.868 0.029 0.000 0.855 229 T HN 0.740 nan 8.240 nan 0.000 0.518 230 D N 2.829 123.305 120.400 0.128 0.000 2.349 230 D HA 0.108 4.747 4.640 -0.002 0.000 0.266 230 D C -1.525 174.941 176.300 0.276 0.000 1.293 230 D CA -1.966 52.119 54.000 0.141 0.000 0.926 230 D CB 1.495 42.347 40.800 0.087 0.000 1.090 230 D HN 0.118 nan 8.370 nan 0.000 0.502 231 P HA -0.180 nan 4.420 nan 0.000 0.215 231 P C 1.136 178.450 177.300 0.023 0.000 1.163 231 P CA 1.075 64.169 63.100 -0.010 0.000 0.894 231 P CB 0.255 31.920 31.700 -0.058 0.000 0.791 232 N N -0.363 118.373 118.700 0.060 0.000 2.094 232 N HA -0.165 4.574 4.740 -0.002 0.000 0.191 232 N C 0.894 176.483 175.510 0.132 0.000 1.023 232 N CA 1.115 54.203 53.050 0.064 0.000 0.857 232 N CB -0.479 38.026 38.487 0.030 0.000 1.013 232 N HN 0.242 nan 8.380 nan 0.000 0.426 233 K N 1.569 122.067 120.400 0.164 0.000 2.267 233 K HA 0.179 4.498 4.320 -0.002 0.000 0.282 233 K C 1.006 177.713 176.600 0.178 0.000 1.078 233 K CA -0.308 56.035 56.287 0.093 0.000 0.903 233 K CB 1.135 33.627 32.500 -0.013 0.000 1.111 233 K HN -0.070 nan 8.250 nan 0.000 0.475 234 R N 3.392 123.999 120.500 0.178 0.000 2.096 234 R HA -0.050 4.289 4.340 -0.002 0.000 0.235 234 R C -0.062 176.375 176.300 0.228 0.000 1.127 234 R CA 1.546 57.827 56.100 0.301 0.000 0.968 234 R CB 0.152 30.756 30.300 0.506 0.000 0.861 234 R HN 0.732 nan 8.270 nan 0.000 0.440 235 W N -0.646 120.600 121.300 -0.089 0.000 3.189 235 W HA 0.237 4.895 4.660 -0.002 0.000 0.314 235 W C -1.904 174.522 176.519 -0.156 0.000 1.204 235 W CA -0.831 56.402 57.345 -0.185 0.000 1.171 235 W CB 0.281 29.491 29.460 -0.417 0.000 1.394 235 W HN 0.014 nan 8.180 nan 0.000 0.568 236 E N 0.871 121.200 120.200 0.214 0.000 2.456 236 E HA 0.705 5.054 4.350 -0.002 0.000 0.278 236 E C -1.187 175.617 176.600 0.339 0.000 1.034 236 E CA -1.172 55.312 56.400 0.139 0.000 0.846 236 E CB 2.132 31.766 29.700 -0.110 0.000 1.460 236 E HN 0.367 nan 8.360 nan 0.000 0.463 237 L N -0.016 121.359 121.223 0.252 0.000 2.448 237 L HA 0.619 4.958 4.340 -0.002 0.000 0.258 237 L C 0.047 177.053 176.870 0.226 0.000 1.104 237 L CA -0.852 54.168 54.840 0.299 0.000 0.800 237 L CB 0.479 42.657 42.059 0.198 0.000 1.241 237 L HN 0.716 nan 8.230 nan 0.000 0.472 238 c N -2.339 116.403 118.600 0.237 0.000 2.857 238 c HA 0.383 4.952 4.570 -0.002 0.000 0.397 238 c C 0.287 174.455 174.090 0.131 0.000 1.558 238 c CA -0.739 55.691 56.329 0.169 0.000 1.694 238 c CB 1.179 43.799 42.510 0.183 0.000 2.120 238 c HN 0.723 nan 8.230 nan 0.000 0.475 239 D N 0.525 120.983 120.400 0.097 0.000 2.894 239 D HA 0.256 4.895 4.640 -0.002 0.000 0.273 239 D C -0.476 175.844 176.300 0.034 0.000 1.328 239 D CA 0.078 54.114 54.000 0.059 0.000 0.845 239 D CB 0.113 40.935 40.800 0.036 0.000 1.072 239 D HN 0.350 nan 8.370 nan 0.000 0.484 240 I N 3.810 124.414 120.570 0.057 0.000 2.849 240 I HA -0.033 4.136 4.170 -0.002 0.000 0.288 240 I C -1.691 174.350 176.117 -0.128 0.000 1.156 240 I CA -1.161 60.111 61.300 -0.047 0.000 1.394 240 I CB -0.607 37.358 38.000 -0.057 0.000 1.462 240 I HN -0.076 nan 8.210 nan 0.000 0.587 241 P HA 0.011 nan 4.420 nan 0.000 0.267 241 P C 0.032 177.239 177.300 -0.156 0.000 1.201 241 P CA -0.142 62.893 63.100 -0.109 0.000 0.775 241 P CB 0.692 32.335 31.700 -0.096 0.000 0.854 242 R N 1.092 121.521 120.500 -0.119 0.000 2.543 242 R HA 0.236 4.575 4.340 -0.002 0.000 0.268 242 R C 1.107 177.307 176.300 -0.167 0.000 1.067 242 R CA -0.438 55.579 56.100 -0.139 0.000 1.142 242 R CB 0.397 30.651 30.300 -0.076 0.000 1.110 242 R HN 0.518 nan 8.270 nan 0.000 0.549 243 c N -0.319 118.132 118.600 -0.248 0.000 2.527 243 c HA 0.235 4.804 4.570 -0.002 0.000 0.280 243 c C 0.460 174.482 174.090 -0.113 0.000 1.353 243 c CA -0.222 55.967 56.329 -0.232 0.000 1.749 243 c CB -0.497 41.763 42.510 -0.418 0.000 2.088 243 c HN 0.941 nan 8.230 nan 0.000 0.508 244 T N 0.000 114.517 114.554 -0.062 0.000 3.816 244 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 244 T CA 0.000 62.108 62.100 0.014 0.000 1.349 244 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658