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 2oy4_1_F DATA FIRST_RESID 86 DATA SEQUENCE PKWERTNLTY RIRNYTPQLS EAEVERAIKD AFELWSVASP LIFTRISQGE DATA SEQUENCE ADINIAFYQR DHGDNSPFDG PNGILAHAFQ PGQGIGGDAH FDAEETWTNT DATA SEQUENCE SANYNLFLVA AHEFGHSLGL AHSSDPGALM YPNYAFRETS NYSLPQDDID DATA SEQUENCE GIQAIYG 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 86 P HA 0.000 nan 4.420 nan 0.000 0.216 86 P C 0.000 177.184 177.300 -0.194 0.000 1.155 86 P CA 0.000 63.005 63.100 -0.159 0.000 0.800 86 P CB 0.000 31.594 31.700 -0.177 0.000 0.726 87 K N -1.707 118.558 120.400 -0.225 0.000 2.675 87 K HA 0.491 4.808 4.320 -0.007 0.000 0.280 87 K C -1.878 174.672 176.600 -0.082 0.000 0.993 87 K CA -0.846 55.349 56.287 -0.152 0.000 0.863 87 K CB 0.078 32.407 32.500 -0.284 0.000 1.438 87 K HN 0.304 nan 8.250 nan 0.000 0.389 88 W N 1.484 122.937 121.300 0.256 0.000 2.202 88 W HA 0.277 4.933 4.660 -0.006 0.000 0.332 88 W C 1.099 177.719 176.519 0.168 0.000 1.263 88 W CA 0.022 57.475 57.345 0.179 0.000 1.223 88 W CB 0.948 30.497 29.460 0.147 0.000 1.128 88 W HN 0.851 nan 8.180 nan 0.000 0.573 89 E N 0.576 120.971 120.200 0.326 0.000 2.452 89 E HA 0.105 4.451 4.350 -0.007 0.000 0.197 89 E C 0.212 176.910 176.600 0.163 0.000 1.022 89 E CA 0.323 56.842 56.400 0.199 0.000 0.890 89 E CB 0.282 30.052 29.700 0.118 0.000 0.918 89 E HN 0.242 nan 8.360 nan 0.000 0.496 90 R N -0.684 119.920 120.500 0.175 0.000 2.598 90 R HA 0.300 4.636 4.340 -0.007 0.000 0.279 90 R C 0.936 177.236 176.300 0.000 0.000 0.984 90 R CA 0.406 56.546 56.100 0.067 0.000 0.999 90 R CB 1.267 31.586 30.300 0.030 0.000 1.114 90 R HN 0.055 nan 8.270 nan 0.000 0.493 91 T N -2.724 111.789 114.554 -0.067 0.000 3.044 91 T HA -0.039 4.307 4.350 -0.007 0.000 0.255 91 T C 0.724 175.259 174.700 -0.274 0.000 1.073 91 T CA 0.292 62.297 62.100 -0.159 0.000 1.125 91 T CB 0.013 68.813 68.868 -0.114 0.000 0.908 91 T HN 0.558 nan 8.240 nan 0.000 0.480 92 N N 1.243 119.812 118.700 -0.218 0.000 2.500 92 N HA 0.404 5.140 4.740 -0.007 0.000 0.236 92 N C -1.098 174.251 175.510 -0.268 0.000 1.022 92 N CA -0.410 52.490 53.050 -0.250 0.000 0.935 92 N CB 0.351 38.739 38.487 -0.165 0.000 1.147 92 N HN 0.316 nan 8.380 nan 0.000 0.512 93 L N 2.233 123.229 121.223 -0.378 0.000 2.325 93 L HA 0.454 4.790 4.340 -0.007 0.000 0.278 93 L C 0.720 177.438 176.870 -0.254 0.000 1.023 93 L CA -0.871 53.738 54.840 -0.385 0.000 0.811 93 L CB 1.749 43.462 42.059 -0.577 0.000 1.249 93 L HN 0.439 nan 8.230 nan 0.000 0.431 94 T N -1.137 113.284 114.554 -0.221 0.000 2.902 94 T HA 0.638 4.984 4.350 -0.007 0.000 0.283 94 T C -0.726 173.904 174.700 -0.117 0.000 1.009 94 T CA -0.579 61.411 62.100 -0.183 0.000 1.051 94 T CB 1.450 70.225 68.868 -0.154 0.000 0.999 94 T HN 0.487 nan 8.240 nan 0.000 0.474 95 Y N -0.233 119.941 120.300 -0.210 0.000 2.581 95 Y HA 0.809 5.354 4.550 -0.008 0.000 0.345 95 Y C -0.672 175.193 175.900 -0.059 0.000 1.036 95 Y CA -1.619 56.387 58.100 -0.156 0.000 1.042 95 Y CB 1.792 40.079 38.460 -0.288 0.000 1.289 95 Y HN 0.953 nan 8.280 nan 0.000 0.471 96 R N 3.439 124.055 120.500 0.193 0.000 2.538 96 R HA 0.602 4.938 4.340 -0.007 0.000 0.292 96 R C -1.984 174.420 176.300 0.174 0.000 1.008 96 R CA -0.745 55.419 56.100 0.106 0.000 0.896 96 R CB 1.437 31.761 30.300 0.040 0.000 1.187 96 R HN 0.966 nan 8.270 nan 0.000 0.440 97 I N 5.803 126.451 120.570 0.130 0.000 2.291 97 I HA 0.220 4.386 4.170 -0.007 0.000 0.292 97 I C 1.269 177.329 176.117 -0.095 0.000 1.064 97 I CA -0.308 61.010 61.300 0.030 0.000 1.269 97 I CB 1.337 39.331 38.000 -0.011 0.000 1.418 97 I HN 0.621 nan 8.210 nan 0.000 0.485 98 R N 3.796 124.257 120.500 -0.066 0.000 2.100 98 R HA 0.057 4.393 4.340 -0.007 0.000 0.220 98 R C 0.136 176.378 176.300 -0.097 0.000 1.091 98 R CA 0.638 56.715 56.100 -0.038 0.000 0.986 98 R CB -0.099 30.226 30.300 0.042 0.000 0.888 98 R HN 0.730 nan 8.270 nan 0.000 0.444 99 N N -1.369 117.225 118.700 -0.178 0.000 2.934 99 N HA 0.143 4.879 4.740 -0.007 0.000 0.253 99 N C -1.331 174.011 175.510 -0.280 0.000 1.466 99 N CA -0.772 52.185 53.050 -0.155 0.000 0.858 99 N CB 0.602 39.100 38.487 0.019 0.000 1.459 99 N HN -0.172 nan 8.380 nan 0.000 0.532 100 Y N -1.328 118.967 120.300 -0.007 0.000 2.675 100 Y HA 0.685 5.234 4.550 -0.002 0.000 0.328 100 Y C 0.584 176.153 175.900 -0.552 0.000 1.092 100 Y CA -0.801 57.159 58.100 -0.233 0.000 1.190 100 Y CB 1.699 40.066 38.460 -0.156 0.000 1.350 100 Y HN 0.598 nan 8.280 nan 0.000 0.525 101 T N 2.451 116.619 114.554 -0.643 0.000 2.829 101 T HA 0.314 4.660 4.350 -0.007 0.000 0.280 101 T C -1.982 172.585 174.700 -0.221 0.000 0.999 101 T CA -2.384 59.370 62.100 -0.577 0.000 0.983 101 T CB 1.067 69.376 68.868 -0.931 0.000 0.968 101 T HN 0.428 nan 8.240 nan 0.000 0.446 102 P HA -0.060 nan 4.420 nan 0.000 0.230 102 P C 1.032 178.304 177.300 -0.046 0.000 1.158 102 P CA 0.663 63.727 63.100 -0.061 0.000 0.769 102 P CB 0.299 31.981 31.700 -0.031 0.000 0.807 103 Q N -0.414 119.369 119.800 -0.029 0.000 2.291 103 Q HA 0.046 4.382 4.340 -0.007 0.000 0.205 103 Q C 1.080 177.078 176.000 -0.003 0.000 0.970 103 Q CA 0.794 56.598 55.803 0.002 0.000 0.876 103 Q CB -0.216 28.557 28.738 0.058 0.000 0.935 103 Q HN 0.378 nan 8.270 nan 0.000 0.455 104 L N 0.237 121.444 121.223 -0.026 0.000 2.327 104 L HA 0.327 4.663 4.340 -0.007 0.000 0.258 104 L C 0.077 176.906 176.870 -0.069 0.000 1.024 104 L CA -1.067 53.757 54.840 -0.027 0.000 0.825 104 L CB 1.990 44.050 42.059 0.001 0.000 1.386 104 L HN -0.082 nan 8.230 nan 0.000 0.417 105 S N -1.079 114.579 115.700 -0.069 0.000 2.585 105 S HA 0.122 4.588 4.470 -0.007 0.000 0.273 105 S C 0.746 175.243 174.600 -0.171 0.000 1.339 105 S CA -0.436 57.694 58.200 -0.117 0.000 1.028 105 S CB 0.897 64.043 63.200 -0.090 0.000 0.906 105 S HN 0.721 nan 8.310 nan 0.000 0.528 106 E N 1.689 121.683 120.200 -0.345 0.000 2.114 106 E HA -0.256 4.090 4.350 -0.007 0.000 0.199 106 E C 2.279 178.756 176.600 -0.205 0.000 1.008 106 E CA 1.552 57.579 56.400 -0.622 0.000 0.810 106 E CB -0.539 28.579 29.700 -0.969 0.000 0.739 106 E HN 0.854 nan 8.360 nan 0.000 0.456 107 A N 1.240 123.986 122.820 -0.123 0.000 1.930 107 A HA -0.215 4.101 4.320 -0.007 0.000 0.217 107 A C 1.925 179.520 177.584 0.019 0.000 1.175 107 A CA 1.338 53.361 52.037 -0.023 0.000 0.627 107 A CB -0.323 18.661 19.000 -0.027 0.000 0.815 107 A HN 0.166 nan 8.150 nan 0.000 0.443 108 E N -0.414 119.787 120.200 0.001 0.000 2.077 108 E HA -0.128 4.218 4.350 -0.007 0.000 0.193 108 E C 1.976 178.613 176.600 0.062 0.000 0.989 108 E CA 1.298 57.714 56.400 0.025 0.000 0.800 108 E CB -0.225 29.482 29.700 0.012 0.000 0.746 108 E HN 0.395 nan 8.360 nan 0.000 0.452 109 V N 1.314 121.276 119.914 0.079 0.000 2.295 109 V HA -0.273 3.843 4.120 -0.007 0.000 0.246 109 V C 1.995 178.195 176.094 0.176 0.000 1.049 109 V CA 1.986 64.370 62.300 0.139 0.000 1.024 109 V CB -0.471 31.499 31.823 0.246 0.000 0.648 109 V HN 0.243 nan 8.190 nan 0.000 0.447 110 E N -0.196 120.134 120.200 0.218 0.000 2.097 110 E HA -0.298 4.048 4.350 -0.007 0.000 0.196 110 E C 2.401 179.112 176.600 0.186 0.000 1.000 110 E CA 1.757 58.292 56.400 0.226 0.000 0.804 110 E CB -0.249 29.578 29.700 0.212 0.000 0.740 110 E HN 0.465 nan 8.360 nan 0.000 0.454 111 R N 0.621 121.201 120.500 0.134 0.000 2.070 111 R HA -0.144 4.192 4.340 -0.007 0.000 0.233 111 R C 2.310 178.685 176.300 0.126 0.000 1.137 111 R CA 1.405 57.570 56.100 0.109 0.000 0.945 111 R CB -0.282 30.053 30.300 0.060 0.000 0.845 111 R HN 0.166 nan 8.270 nan 0.000 0.430 112 A N 1.483 124.380 122.820 0.129 0.000 1.892 112 A HA -0.181 4.135 4.320 -0.007 0.000 0.218 112 A C 2.121 179.848 177.584 0.238 0.000 1.188 112 A CA 1.578 53.730 52.037 0.192 0.000 0.631 112 A CB -0.545 18.546 19.000 0.152 0.000 0.822 112 A HN 0.334 nan 8.150 nan 0.000 0.447 113 I N -0.032 120.639 120.570 0.168 0.000 2.202 113 I HA -0.201 3.965 4.170 -0.007 0.000 0.242 113 I C 2.396 178.652 176.117 0.232 0.000 1.091 113 I CA 1.924 63.332 61.300 0.180 0.000 1.368 113 I CB -1.234 36.866 38.000 0.167 0.000 1.058 113 I HN 0.468 nan 8.210 nan 0.000 0.410 114 K N 0.868 121.421 120.400 0.256 0.000 2.063 114 K HA -0.234 4.082 4.320 -0.007 0.000 0.208 114 K C 1.621 178.393 176.600 0.287 0.000 1.048 114 K CA 1.921 58.383 56.287 0.291 0.000 0.928 114 K CB 0.009 32.668 32.500 0.266 0.000 0.713 114 K HN 0.212 nan 8.250 nan 0.000 0.442 115 D N 0.300 120.864 120.400 0.274 0.000 2.117 115 D HA -0.104 4.532 4.640 -0.007 0.000 0.198 115 D C 1.795 178.386 176.300 0.486 0.000 0.982 115 D CA 1.336 55.526 54.000 0.318 0.000 0.828 115 D CB -0.262 40.625 40.800 0.145 0.000 0.967 115 D HN 0.354 nan 8.370 nan 0.000 0.464 116 A N 0.100 123.190 122.820 0.452 0.000 1.940 116 A HA -0.172 4.144 4.320 -0.007 0.000 0.219 116 A C 1.997 179.725 177.584 0.241 0.000 1.176 116 A CA 1.005 53.154 52.037 0.187 0.000 0.631 116 A CB -0.864 18.099 19.000 -0.061 0.000 0.814 116 A HN 0.130 nan 8.150 nan 0.000 0.446 117 F N -0.279 119.782 119.950 0.185 0.000 2.206 117 F HA -0.040 4.482 4.527 -0.008 0.000 0.298 117 F C 2.313 178.204 175.800 0.152 0.000 1.090 117 F CA 1.549 59.477 58.000 -0.119 0.000 1.323 117 F CB -0.479 38.125 39.000 -0.660 0.000 1.028 117 F HN 0.295 nan 8.300 nan 0.000 0.492 118 E N 0.673 121.106 120.200 0.388 0.000 2.118 118 E HA -0.205 4.141 4.350 -0.007 0.000 0.195 118 E C 2.206 178.955 176.600 0.249 0.000 0.992 118 E CA 1.213 57.806 56.400 0.323 0.000 0.804 118 E CB -0.526 29.322 29.700 0.246 0.000 0.741 118 E HN 0.389 nan 8.360 nan 0.000 0.458 119 L N -0.970 120.356 121.223 0.173 0.000 2.021 119 L HA -0.231 4.105 4.340 -0.007 0.000 0.215 119 L C 2.172 178.977 176.870 -0.108 0.000 1.074 119 L CA 1.848 56.666 54.840 -0.037 0.000 0.760 119 L CB -0.473 41.456 42.059 -0.217 0.000 0.889 119 L HN 0.355 nan 8.230 nan 0.000 0.433 120 W N -1.741 119.692 121.300 0.221 0.000 2.518 120 W HA -0.068 4.588 4.660 -0.007 0.000 0.273 120 W C 2.947 179.628 176.519 0.270 0.000 1.247 120 W CA 0.807 58.300 57.345 0.247 0.000 1.288 120 W CB -0.356 29.287 29.460 0.305 0.000 1.107 120 W HN 0.011 nan 8.180 nan 0.000 0.586 121 S N 0.747 116.761 115.700 0.523 0.000 2.406 121 S HA -0.154 4.312 4.470 -0.007 0.000 0.228 121 S C 1.877 176.588 174.600 0.185 0.000 1.020 121 S CA 1.536 59.943 58.200 0.345 0.000 0.965 121 S CB -0.609 62.808 63.200 0.362 0.000 0.798 121 S HN 0.110 nan 8.310 nan 0.000 0.488 122 V N -0.854 119.158 119.914 0.163 0.000 3.444 122 V HA 0.498 4.614 4.120 -0.007 0.000 0.271 122 V C 1.345 177.486 176.094 0.078 0.000 1.188 122 V CA 1.071 63.428 62.300 0.095 0.000 1.168 122 V CB -0.677 31.188 31.823 0.069 0.000 0.810 122 V HN 0.494 nan 8.190 nan 0.000 0.500 123 A N 0.004 122.893 122.820 0.114 0.000 2.603 123 A HA 0.706 5.022 4.320 -0.007 0.000 0.277 123 A C 0.688 178.364 177.584 0.152 0.000 1.158 123 A CA 0.490 52.596 52.037 0.116 0.000 0.962 123 A CB 0.147 19.211 19.000 0.107 0.000 1.189 123 A HN 0.975 nan 8.150 nan 0.000 0.552 124 S N -1.790 113.986 115.700 0.128 0.000 2.643 124 S HA 0.622 5.088 4.470 -0.007 0.000 0.270 124 S C -2.901 171.705 174.600 0.010 0.000 1.166 124 S CA -0.692 57.562 58.200 0.090 0.000 0.815 124 S CB 0.991 64.240 63.200 0.082 0.000 1.139 124 S HN -0.117 nan 8.310 nan 0.000 0.472 125 P HA 0.286 nan 4.420 nan 0.000 0.241 125 P C -0.133 177.064 177.300 -0.171 0.000 1.191 125 P CA 0.126 63.186 63.100 -0.067 0.000 0.771 125 P CB -0.194 31.493 31.700 -0.022 0.000 0.929 126 L N 0.370 121.422 121.223 -0.284 0.000 2.416 126 L HA 0.185 4.521 4.340 -0.007 0.000 0.272 126 L C 0.551 177.071 176.870 -0.583 0.000 1.161 126 L CA -0.086 54.449 54.840 -0.509 0.000 0.845 126 L CB 0.106 41.745 42.059 -0.700 0.000 1.119 126 L HN -0.155 nan 8.230 nan 0.000 0.464 127 I N 2.556 122.755 120.570 -0.620 0.000 2.433 127 I HA 0.362 4.528 4.170 -0.007 0.000 0.292 127 I C -0.755 174.955 176.117 -0.678 0.000 1.001 127 I CA -0.311 60.693 61.300 -0.493 0.000 1.119 127 I CB 1.539 39.388 38.000 -0.253 0.000 1.289 127 I HN 0.268 nan 8.210 nan 0.000 0.438 128 F N 3.038 122.894 119.950 -0.156 0.000 2.444 128 F HA 0.523 5.046 4.527 -0.006 0.000 0.342 128 F C 0.276 175.984 175.800 -0.152 0.000 1.121 128 F CA -0.604 57.245 58.000 -0.251 0.000 0.997 128 F CB 2.032 40.766 39.000 -0.443 0.000 1.130 128 F HN 0.240 nan 8.300 nan 0.000 0.454 129 T N 3.446 117.964 114.554 -0.060 0.000 2.840 129 T HA 0.358 4.704 4.350 -0.007 0.000 0.287 129 T C -0.366 174.039 174.700 -0.491 0.000 0.991 129 T CA -0.755 61.232 62.100 -0.188 0.000 0.964 129 T CB 1.342 70.112 68.868 -0.163 0.000 0.954 129 T HN 0.501 nan 8.240 nan 0.000 0.438 130 R N 3.484 123.592 120.500 -0.653 0.000 2.390 130 R HA 0.587 4.923 4.340 -0.007 0.000 0.291 130 R C -0.113 175.933 176.300 -0.424 0.000 1.070 130 R CA -0.460 55.093 56.100 -0.912 0.000 1.014 130 R CB 0.295 30.154 30.300 -0.735 0.000 1.007 130 R HN 0.749 nan 8.270 nan 0.000 0.466 131 I N 0.491 120.849 120.570 -0.353 0.000 2.693 131 I HA 0.377 4.543 4.170 -0.007 0.000 0.303 131 I C -0.055 175.995 176.117 -0.112 0.000 1.025 131 I CA -0.645 60.549 61.300 -0.177 0.000 1.086 131 I CB 2.662 40.584 38.000 -0.129 0.000 1.268 131 I HN 0.493 nan 8.210 nan 0.000 0.440 132 S N 1.953 117.617 115.700 -0.059 0.000 2.470 132 S HA 0.197 4.663 4.470 -0.007 0.000 0.222 132 S C 0.448 175.048 174.600 0.001 0.000 1.024 132 S CA 0.219 58.409 58.200 -0.017 0.000 0.931 132 S CB -0.032 63.167 63.200 -0.001 0.000 0.791 132 S HN 0.669 nan 8.310 nan 0.000 0.513 133 Q N -0.945 118.852 119.800 -0.006 0.000 2.553 133 Q HA 0.558 4.894 4.340 -0.007 0.000 0.293 133 Q C 0.241 176.243 176.000 0.003 0.000 1.038 133 Q CA -0.148 55.659 55.803 0.008 0.000 0.777 133 Q CB 1.555 30.300 28.738 0.012 0.000 1.487 133 Q HN 0.352 nan 8.270 nan 0.000 0.426 134 G N 1.265 110.074 108.800 0.015 0.000 2.584 134 G HA2 -0.193 3.763 3.960 -0.007 0.000 0.229 134 G HA3 -0.193 3.763 3.960 -0.007 0.000 0.229 134 G C -1.045 173.867 174.900 0.021 0.000 1.320 134 G CA -0.470 44.639 45.100 0.015 0.000 0.891 134 G HN 0.493 nan 8.290 nan 0.000 0.573 135 E N 0.978 121.188 120.200 0.017 0.000 2.070 135 E HA 0.589 4.935 4.350 -0.007 0.000 0.261 135 E C 0.611 177.224 176.600 0.021 0.000 0.926 135 E CA 0.249 56.666 56.400 0.029 0.000 0.760 135 E CB 0.898 30.617 29.700 0.032 0.000 1.133 135 E HN 1.058 nan 8.360 nan 0.000 0.420 136 A N 2.631 125.466 122.820 0.026 0.000 2.264 136 A HA 0.242 4.558 4.320 -0.007 0.000 0.304 136 A C 0.829 178.432 177.584 0.032 0.000 1.100 136 A CA -0.532 51.508 52.037 0.005 0.000 0.839 136 A CB 0.592 19.593 19.000 0.001 0.000 1.121 136 A HN 0.368 nan 8.150 nan 0.000 0.496 137 D N 0.020 120.409 120.400 -0.018 0.000 2.117 137 D HA -0.063 4.573 4.640 -0.007 0.000 0.197 137 D C 0.201 176.556 176.300 0.092 0.000 0.987 137 D CA 1.646 55.644 54.000 -0.004 0.000 0.829 137 D CB -0.023 40.589 40.800 -0.314 0.000 0.961 137 D HN 0.491 nan 8.370 nan 0.000 0.460 138 I N 2.128 122.732 120.570 0.057 0.000 2.371 138 I HA 0.114 4.280 4.170 -0.007 0.000 0.282 138 I C -0.256 175.980 176.117 0.199 0.000 1.031 138 I CA -0.540 60.857 61.300 0.160 0.000 1.180 138 I CB 0.959 39.039 38.000 0.134 0.000 1.336 138 I HN -0.254 nan 8.210 nan 0.000 0.467 139 N N 7.138 125.967 118.700 0.214 0.000 2.488 139 N HA 0.454 5.190 4.740 -0.007 0.000 0.274 139 N C -0.615 175.061 175.510 0.278 0.000 1.111 139 N CA -0.059 53.128 53.050 0.228 0.000 0.974 139 N CB 2.116 40.743 38.487 0.233 0.000 1.089 139 N HN 0.421 nan 8.380 nan 0.000 0.465 140 I N 1.688 122.408 120.570 0.249 0.000 2.389 140 I HA 0.507 4.673 4.170 -0.007 0.000 0.288 140 I C -0.211 175.951 176.117 0.075 0.000 0.999 140 I CA -0.377 61.069 61.300 0.243 0.000 1.129 140 I CB 1.596 39.743 38.000 0.245 0.000 1.288 140 I HN 0.446 nan 8.210 nan 0.000 0.444 141 A N 5.549 128.370 122.820 0.002 0.000 2.572 141 A HA 0.825 5.141 4.320 -0.007 0.000 0.295 141 A C -1.569 175.670 177.584 -0.576 0.000 1.072 141 A CA -0.464 51.365 52.037 -0.346 0.000 0.691 141 A CB 0.996 19.644 19.000 -0.587 0.000 1.291 141 A HN 0.414 nan 8.150 nan 0.000 0.404 142 F N 1.263 120.938 119.950 -0.459 0.000 2.404 142 F HA 0.689 5.213 4.527 -0.004 0.000 0.354 142 F C -0.542 175.058 175.800 -0.332 0.000 1.122 142 F CA 0.109 57.935 58.000 -0.290 0.000 1.080 142 F CB 1.151 40.047 39.000 -0.174 0.000 1.131 142 F HN 0.459 nan 8.300 nan 0.000 0.471 143 Y N 0.517 120.902 120.300 0.141 0.000 2.609 143 Y HA 0.452 4.998 4.550 -0.006 0.000 0.342 143 Y C -0.551 175.425 175.900 0.127 0.000 1.058 143 Y CA -1.597 56.544 58.100 0.069 0.000 1.055 143 Y CB 1.911 40.267 38.460 -0.174 0.000 1.292 143 Y HN 0.482 nan 8.280 nan 0.000 0.476 144 Q N 2.330 122.346 119.800 0.358 0.000 2.337 144 Q HA 0.564 4.900 4.340 -0.007 0.000 0.266 144 Q C 0.003 176.209 176.000 0.344 0.000 1.023 144 Q CA -0.607 55.378 55.803 0.302 0.000 0.829 144 Q CB 1.207 30.072 28.738 0.212 0.000 1.306 144 Q HN 0.668 nan 8.270 nan 0.000 0.449 145 R N 1.405 122.125 120.500 0.367 0.000 3.707 145 R HA -0.218 4.118 4.340 -0.007 0.000 0.504 145 R C -0.737 175.763 176.300 0.333 0.000 0.241 145 R CA 2.022 58.305 56.100 0.306 0.000 1.576 145 R CB -2.175 28.237 30.300 0.187 0.000 0.924 145 R HN 0.909 nan 8.270 nan 0.000 0.597 146 D N 2.827 123.340 120.400 0.188 0.000 2.346 146 D HA 0.080 4.716 4.640 -0.007 0.000 0.260 146 D C 1.062 177.420 176.300 0.097 0.000 1.252 146 D CA 0.531 54.582 54.000 0.086 0.000 0.895 146 D CB -0.048 40.769 40.800 0.029 0.000 1.097 146 D HN 0.546 nan 8.370 nan 0.000 0.489 147 H N 0.748 119.772 119.070 -0.075 0.000 2.777 147 H HA 0.345 4.898 4.556 -0.006 0.000 0.244 147 H C 0.877 176.048 175.328 -0.262 0.000 1.185 147 H CA -0.177 55.740 56.048 -0.217 0.000 0.945 147 H CB 0.140 29.718 29.762 -0.307 0.000 1.994 147 H HN 0.521 nan 8.280 nan 0.000 0.638 148 G N 2.531 111.156 108.800 -0.293 0.000 2.159 148 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.227 148 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.227 148 G C 0.224 175.006 174.900 -0.196 0.000 0.986 148 G CA 0.396 45.370 45.100 -0.210 0.000 0.651 148 G HN 0.604 nan 8.290 nan 0.000 0.523 149 D N -0.713 119.527 120.400 -0.267 0.000 2.582 149 D HA 0.228 4.864 4.640 -0.007 0.000 0.246 149 D C 0.852 177.079 176.300 -0.123 0.000 1.334 149 D CA -0.069 53.845 54.000 -0.143 0.000 0.805 149 D CB -0.568 40.240 40.800 0.013 0.000 1.087 149 D HN 0.100 nan 8.370 nan 0.000 0.499 150 N N -0.358 118.246 118.700 -0.159 0.000 2.713 150 N HA -0.195 4.541 4.740 -0.007 0.000 0.251 150 N C -1.048 174.390 175.510 -0.120 0.000 1.117 150 N CA 0.974 53.955 53.050 -0.115 0.000 0.770 150 N CB -1.435 37.007 38.487 -0.075 0.000 1.137 150 N HN 0.198 nan 8.380 nan 0.000 0.566 151 S N 0.434 116.029 115.700 -0.174 0.000 2.158 151 S HA 0.306 4.772 4.470 -0.007 0.000 0.160 151 S C -2.547 171.979 174.600 -0.123 0.000 1.693 151 S CA -0.793 57.309 58.200 -0.163 0.000 1.251 151 S CB 1.700 64.697 63.200 -0.339 0.000 1.153 151 S HN 0.131 nan 8.310 nan 0.000 0.439 152 P HA 0.254 nan 4.420 nan 0.000 0.275 152 P C -0.390 176.930 177.300 0.034 0.000 1.228 152 P CA -0.372 62.714 63.100 -0.024 0.000 0.786 152 P CB 0.455 32.166 31.700 0.019 0.000 0.927 153 F N 1.510 121.646 119.950 0.310 0.000 2.399 153 F HA 0.131 4.655 4.527 -0.006 0.000 0.313 153 F C 1.690 177.556 175.800 0.110 0.000 1.202 153 F CA 0.302 58.401 58.000 0.165 0.000 1.192 153 F CB 0.082 39.145 39.000 0.104 0.000 1.256 153 F HN 0.337 nan 8.300 nan 0.000 0.558 154 D N -1.185 119.407 120.400 0.319 0.000 2.535 154 D HA 0.340 4.976 4.640 -0.007 0.000 0.229 154 D C 0.733 177.100 176.300 0.112 0.000 1.238 154 D CA 0.359 54.461 54.000 0.170 0.000 0.824 154 D CB 0.017 40.894 40.800 0.128 0.000 1.045 154 D HN 0.766 nan 8.370 nan 0.000 0.500 155 G N 1.171 110.039 108.800 0.114 0.000 2.642 155 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.231 155 G HA3 -0.200 3.756 3.960 -0.007 0.000 0.231 155 G C -2.672 172.236 174.900 0.013 0.000 1.338 155 G CA -0.682 44.454 45.100 0.061 0.000 0.883 155 G HN 0.259 nan 8.290 nan 0.000 0.570 156 P HA 0.214 nan 4.420 nan 0.000 0.268 156 P C 0.660 177.945 177.300 -0.024 0.000 1.204 156 P CA 0.614 63.697 63.100 -0.027 0.000 0.768 156 P CB 0.386 32.074 31.700 -0.021 0.000 0.842 157 N N 0.820 119.498 118.700 -0.036 0.000 3.057 157 N HA -0.251 4.485 4.740 -0.007 0.000 0.194 157 N C 0.951 176.415 175.510 -0.078 0.000 0.872 157 N CA 1.596 54.631 53.050 -0.025 0.000 0.916 157 N CB -1.583 36.929 38.487 0.041 0.000 0.864 157 N HN 0.778 nan 8.380 nan 0.000 0.641 158 G N 0.465 109.234 108.800 -0.050 0.000 2.629 158 G HA2 -0.334 3.623 3.960 -0.007 0.000 0.313 158 G HA3 -0.334 3.623 3.960 -0.007 0.000 0.313 158 G C 0.069 174.914 174.900 -0.092 0.000 1.217 158 G CA 0.733 45.807 45.100 -0.043 0.000 0.994 158 G HN 0.741 nan 8.290 nan 0.000 0.549 159 I N 2.339 122.890 120.570 -0.031 0.000 2.588 159 I HA 0.220 4.386 4.170 -0.007 0.000 0.283 159 I C 1.668 177.725 176.117 -0.099 0.000 1.119 159 I CA 0.438 61.739 61.300 0.001 0.000 1.419 159 I CB 0.861 38.957 38.000 0.160 0.000 1.394 159 I HN 0.475 nan 8.210 nan 0.000 0.562 160 L N 4.906 126.041 121.223 -0.147 0.000 2.577 160 L HA 0.458 4.794 4.340 -0.007 0.000 0.225 160 L C 0.611 177.392 176.870 -0.149 0.000 1.053 160 L CA 0.179 54.880 54.840 -0.232 0.000 0.866 160 L CB 0.093 41.945 42.059 -0.345 0.000 1.132 160 L HN 0.747 nan 8.230 nan 0.000 0.486 161 A N -0.585 122.178 122.820 -0.094 0.000 2.522 161 A HA 0.601 4.917 4.320 -0.007 0.000 0.291 161 A C -1.605 175.954 177.584 -0.042 0.000 1.039 161 A CA -0.585 51.333 52.037 -0.199 0.000 0.643 161 A CB 0.844 19.570 19.000 -0.455 0.000 1.310 161 A HN 0.320 nan 8.150 nan 0.000 0.436 162 H N -1.117 117.955 119.070 0.004 0.000 3.017 162 H HA 0.890 5.442 4.556 -0.006 0.000 0.346 162 H C -0.661 174.494 175.328 -0.288 0.000 1.286 162 H CA -0.693 55.263 56.048 -0.153 0.000 1.120 162 H CB 1.672 31.308 29.762 -0.210 0.000 1.860 162 H HN 1.758 nan 8.280 nan 0.000 0.542 163 A N 1.241 123.935 122.820 -0.211 0.000 2.587 163 A HA 0.627 4.943 4.320 -0.007 0.000 0.293 163 A C -2.039 175.288 177.584 -0.429 0.000 1.087 163 A CA -0.769 51.144 52.037 -0.206 0.000 0.692 163 A CB 1.680 20.697 19.000 0.027 0.000 1.291 163 A HN 0.428 nan 8.150 nan 0.000 0.407 164 F N 1.167 121.067 119.950 -0.083 0.000 2.480 164 F HA 0.430 4.953 4.527 -0.007 0.000 0.329 164 F C 0.904 176.678 175.800 -0.043 0.000 1.091 164 F CA -0.414 57.529 58.000 -0.095 0.000 0.972 164 F CB 1.671 40.616 39.000 -0.091 0.000 1.150 164 F HN 0.492 nan 8.300 nan 0.000 0.467 165 Q N 2.700 122.545 119.800 0.074 0.000 2.474 165 Q HA 0.125 4.461 4.340 -0.007 0.000 0.256 165 Q C -2.253 173.692 176.000 -0.091 0.000 1.048 165 Q CA -1.481 54.317 55.803 -0.009 0.000 0.922 165 Q CB -0.061 28.640 28.738 -0.061 0.000 1.288 165 Q HN 0.235 nan 8.270 nan 0.000 0.484 166 P HA 0.038 nan 4.420 nan 0.000 0.264 166 P C -0.188 176.731 177.300 -0.634 0.000 1.173 166 P CA 0.868 63.471 63.100 -0.829 0.000 0.761 166 P CB 0.260 31.374 31.700 -0.977 0.000 0.794 167 G N 0.907 109.248 108.800 -0.764 0.000 2.353 167 G HA2 0.050 4.006 3.960 -0.007 0.000 0.308 167 G HA3 0.050 4.006 3.960 -0.007 0.000 0.308 167 G C -1.534 173.261 174.900 -0.175 0.000 1.418 167 G CA -0.876 44.014 45.100 -0.351 0.000 0.966 167 G HN 0.438 nan 8.290 nan 0.000 0.638 168 Q N -0.236 119.521 119.800 -0.070 0.000 2.454 168 Q HA 0.437 4.773 4.340 -0.007 0.000 0.247 168 Q C 1.405 177.404 176.000 -0.001 0.000 1.028 168 Q CA 1.235 57.043 55.803 0.008 0.000 0.910 168 Q CB 0.931 29.671 28.738 0.003 0.000 1.276 168 Q HN 2.160 nan 8.270 nan 0.000 0.489 169 G N 1.288 110.105 108.800 0.028 0.000 2.565 169 G HA2 -0.379 3.577 3.960 -0.007 0.000 0.295 169 G HA3 -0.379 3.577 3.960 -0.007 0.000 0.295 169 G C 0.611 175.502 174.900 -0.016 0.000 1.165 169 G CA 0.348 45.449 45.100 0.001 0.000 0.977 169 G HN 0.658 nan 8.290 nan 0.000 0.546 170 I N 3.748 124.250 120.570 -0.112 0.000 2.399 170 I HA 0.160 4.326 4.170 -0.007 0.000 0.254 170 I C 2.210 178.207 176.117 -0.201 0.000 1.146 170 I CA 1.739 62.882 61.300 -0.262 0.000 1.412 170 I CB -0.963 36.704 38.000 -0.554 0.000 1.076 170 I HN 1.128 nan 8.210 nan 0.000 0.432 171 G N -0.120 108.633 108.800 -0.079 0.000 2.287 171 G HA2 0.279 4.236 3.960 -0.007 0.000 0.235 171 G HA3 0.279 4.236 3.960 -0.007 0.000 0.235 171 G C 1.173 176.192 174.900 0.198 0.000 1.258 171 G CA 0.101 45.208 45.100 0.012 0.000 0.884 171 G HN 1.013 nan 8.290 nan 0.000 0.518 172 G N 2.081 111.044 108.800 0.273 0.000 2.270 172 G HA2 -0.307 3.649 3.960 -0.007 0.000 0.268 172 G HA3 -0.307 3.649 3.960 -0.007 0.000 0.268 172 G C 0.403 175.527 174.900 0.374 0.000 0.982 172 G CA 0.724 46.117 45.100 0.488 0.000 0.628 172 G HN 0.854 nan 8.290 nan 0.000 0.544 173 D N 0.987 121.558 120.400 0.284 0.000 2.423 173 D HA 0.565 5.201 4.640 -0.007 0.000 0.238 173 D C 0.529 176.938 176.300 0.182 0.000 1.142 173 D CA 1.221 55.353 54.000 0.220 0.000 0.884 173 D CB 1.163 42.034 40.800 0.120 0.000 1.199 173 D HN 0.882 nan 8.370 nan 0.000 0.438 174 A N 2.360 125.266 122.820 0.144 0.000 2.343 174 A HA 0.570 4.886 4.320 -0.007 0.000 0.308 174 A C -1.129 176.474 177.584 0.030 0.000 1.092 174 A CA -0.636 51.427 52.037 0.043 0.000 0.751 174 A CB 0.783 19.917 19.000 0.224 0.000 1.203 174 A HN 0.702 nan 8.150 nan 0.000 0.452 175 H N 0.605 119.631 119.070 -0.074 0.000 2.600 175 H HA 0.622 5.174 4.556 -0.007 0.000 0.357 175 H C -1.587 173.476 175.328 -0.443 0.000 1.106 175 H CA -0.530 55.492 56.048 -0.045 0.000 1.193 175 H CB 1.989 31.996 29.762 0.407 0.000 1.594 175 H HN 0.566 nan 8.280 nan 0.000 0.526 176 F N 0.534 120.324 119.950 -0.266 0.000 2.508 176 F HA 0.130 4.654 4.527 -0.005 0.000 0.325 176 F C 0.310 175.773 175.800 -0.562 0.000 1.090 176 F CA -1.072 56.610 58.000 -0.529 0.000 0.945 176 F CB 1.290 39.661 39.000 -1.049 0.000 1.156 176 F HN 0.499 nan 8.300 nan 0.000 0.463 177 D N 1.981 122.037 120.400 -0.573 0.000 2.363 177 D HA 0.182 4.818 4.640 -0.007 0.000 0.263 177 D C 0.923 177.320 176.300 0.163 0.000 1.258 177 D CA 0.281 53.889 54.000 -0.654 0.000 0.907 177 D CB 1.410 41.783 40.800 -0.712 0.000 1.107 177 D HN 0.678 nan 8.370 nan 0.000 0.495 178 A N 4.352 127.275 122.820 0.171 0.000 2.121 178 A HA -0.132 4.184 4.320 -0.007 0.000 0.218 178 A C 1.552 179.260 177.584 0.208 0.000 1.154 178 A CA 0.907 53.126 52.037 0.303 0.000 0.679 178 A CB -0.155 18.989 19.000 0.239 0.000 0.795 178 A HN 0.699 nan 8.150 nan 0.000 0.458 179 E N 0.442 120.709 120.200 0.112 0.000 2.476 179 E HA 0.022 4.368 4.350 -0.007 0.000 0.191 179 E C -0.310 176.269 176.600 -0.036 0.000 1.064 179 E CA -0.162 56.266 56.400 0.046 0.000 0.866 179 E CB 0.188 29.912 29.700 0.039 0.000 0.952 179 E HN 0.535 nan 8.360 nan 0.000 0.492 180 E N 1.222 121.360 120.200 -0.103 0.000 2.345 180 E HA 0.134 4.480 4.350 -0.007 0.000 0.259 180 E C -0.122 176.229 176.600 -0.415 0.000 1.117 180 E CA -0.104 56.071 56.400 -0.374 0.000 0.913 180 E CB 0.852 30.015 29.700 -0.895 0.000 1.057 180 E HN -0.174 nan 8.360 nan 0.000 0.432 181 T N 1.955 116.275 114.554 -0.390 0.000 2.723 181 T HA 0.193 4.539 4.350 -0.007 0.000 0.297 181 T C -0.472 173.975 174.700 -0.420 0.000 0.925 181 T CA -0.258 61.665 62.100 -0.295 0.000 1.030 181 T CB -0.114 68.629 68.868 -0.209 0.000 0.905 181 T HN 0.184 nan 8.240 nan 0.000 0.502 182 W N 2.849 124.156 121.300 0.011 0.000 2.390 182 W HA 0.490 5.145 4.660 -0.009 0.000 0.312 182 W C 0.937 177.457 176.519 0.002 0.000 1.123 182 W CA -0.746 56.619 57.345 0.033 0.000 1.202 182 W CB 1.005 30.486 29.460 0.036 0.000 1.251 182 W HN 0.609 nan 8.180 nan 0.000 0.511 183 T N -0.422 114.283 114.554 0.252 0.000 2.907 183 T HA 0.370 4.716 4.350 -0.007 0.000 0.290 183 T C -0.009 174.793 174.700 0.170 0.000 1.066 183 T CA -1.017 61.163 62.100 0.133 0.000 1.012 183 T CB 1.528 70.409 68.868 0.022 0.000 1.184 183 T HN 0.409 nan 8.240 nan 0.000 0.522 184 N N -0.041 118.724 118.700 0.109 0.000 2.401 184 N HA 0.270 5.006 4.740 -0.007 0.000 0.264 184 N C 0.014 175.581 175.510 0.095 0.000 1.238 184 N CA -0.311 52.809 53.050 0.117 0.000 0.889 184 N CB 0.371 38.902 38.487 0.074 0.000 1.196 184 N HN 0.949 nan 8.380 nan 0.000 0.511 185 T N -4.491 110.101 114.554 0.064 0.000 2.716 185 T HA 0.378 4.724 4.350 -0.007 0.000 0.286 185 T C 0.876 175.433 174.700 -0.239 0.000 1.052 185 T CA -0.097 61.989 62.100 -0.022 0.000 1.024 185 T CB 0.662 69.488 68.868 -0.069 0.000 1.349 185 T HN -0.010 nan 8.240 nan 0.000 0.525 186 S N -0.051 115.308 115.700 -0.568 0.000 2.507 186 S HA 0.264 4.730 4.470 -0.007 0.000 0.235 186 S C 1.189 175.324 174.600 -0.774 0.000 0.988 186 S CA 0.035 57.375 58.200 -1.432 0.000 0.944 186 S CB -1.008 61.587 63.200 -1.009 0.000 0.762 186 S HN 1.179 nan 8.310 nan 0.000 0.526 187 A N 2.394 124.970 122.820 -0.408 0.000 2.425 187 A HA 0.407 4.723 4.320 -0.007 0.000 0.249 187 A C 0.179 177.575 177.584 -0.313 0.000 1.084 187 A CA -0.668 51.188 52.037 -0.301 0.000 0.781 187 A CB -0.063 18.805 19.000 -0.220 0.000 1.019 187 A HN 0.357 nan 8.150 nan 0.000 0.490 188 N N 0.779 119.215 118.700 -0.441 0.000 2.412 188 N HA 0.207 4.943 4.740 -0.007 0.000 0.258 188 N C -1.254 173.801 175.510 -0.759 0.000 1.236 188 N CA 1.021 53.547 53.050 -0.873 0.000 0.882 188 N CB -0.111 37.517 38.487 -1.431 0.000 1.066 188 N HN 0.518 nan 8.380 nan 0.000 0.465 189 Y N 0.127 120.204 120.300 -0.371 0.000 2.409 189 Y HA 0.248 4.794 4.550 -0.007 0.000 0.343 189 Y C 0.758 176.678 175.900 0.033 0.000 0.973 189 Y CA -0.979 56.881 58.100 -0.400 0.000 1.064 189 Y CB 1.150 39.138 38.460 -0.787 0.000 1.207 189 Y HN 0.415 nan 8.280 nan 0.000 0.452 190 N N 3.435 122.395 118.700 0.433 0.000 2.438 190 N HA -0.051 4.685 4.740 -0.007 0.000 0.267 190 N C 0.781 176.617 175.510 0.544 0.000 1.222 190 N CA 0.120 53.472 53.050 0.503 0.000 0.930 190 N CB 0.861 39.722 38.487 0.623 0.000 1.083 190 N HN 0.848 nan 8.380 nan 0.000 0.476 191 L N 6.872 128.387 121.223 0.487 0.000 2.017 191 L HA -0.088 4.248 4.340 -0.007 0.000 0.208 191 L C 1.912 178.868 176.870 0.144 0.000 1.073 191 L CA 1.647 56.660 54.840 0.288 0.000 0.745 191 L CB -1.012 41.112 42.059 0.109 0.000 0.894 191 L HN 0.639 nan 8.230 nan 0.000 0.432 192 F N 0.043 120.030 119.950 0.060 0.000 2.043 192 F HA -0.314 4.209 4.527 -0.006 0.000 0.297 192 F C 2.091 177.879 175.800 -0.020 0.000 1.118 192 F CA 2.312 60.312 58.000 0.001 0.000 1.202 192 F CB -0.662 38.349 39.000 0.018 0.000 0.965 192 F HN 0.087 nan 8.300 nan 0.000 0.482 193 L N -0.657 120.470 121.223 -0.160 0.000 2.046 193 L HA -0.216 4.120 4.340 -0.007 0.000 0.208 193 L C 2.374 179.207 176.870 -0.062 0.000 1.077 193 L CA 1.226 55.906 54.840 -0.266 0.000 0.747 193 L CB -0.868 41.168 42.059 -0.037 0.000 0.896 193 L HN 0.087 nan 8.230 nan 0.000 0.432 194 V N -0.014 120.000 119.914 0.166 0.000 2.307 194 V HA -0.242 3.874 4.120 -0.007 0.000 0.245 194 V C 2.767 178.879 176.094 0.031 0.000 1.045 194 V CA 1.692 64.116 62.300 0.205 0.000 1.024 194 V CB -0.932 31.144 31.823 0.422 0.000 0.651 194 V HN 0.457 nan 8.190 nan 0.000 0.449 195 A N 0.283 123.040 122.820 -0.105 0.000 1.883 195 A HA -0.176 4.140 4.320 -0.007 0.000 0.217 195 A C 2.465 179.554 177.584 -0.825 0.000 1.186 195 A CA 2.320 54.033 52.037 -0.540 0.000 0.624 195 A CB -0.932 17.668 19.000 -0.668 0.000 0.822 195 A HN 0.584 nan 8.150 nan 0.000 0.444 196 A N -0.792 121.734 122.820 -0.490 0.000 1.892 196 A HA -0.265 4.051 4.320 -0.007 0.000 0.218 196 A C 2.019 179.659 177.584 0.093 0.000 1.188 196 A CA 2.322 54.234 52.037 -0.208 0.000 0.631 196 A CB -1.079 17.682 19.000 -0.399 0.000 0.822 196 A HN 0.839 nan 8.150 nan 0.000 0.447 197 H N -0.308 118.722 119.070 -0.066 0.000 2.267 197 H HA -0.146 4.406 4.556 -0.007 0.000 0.297 197 H C 2.084 177.352 175.328 -0.100 0.000 1.080 197 H CA 2.024 58.071 56.048 -0.002 0.000 1.278 197 H CB 0.037 29.819 29.762 0.033 0.000 1.365 197 H HN 0.424 nan 8.280 nan 0.000 0.489 198 E N 0.323 120.540 120.200 0.029 0.000 2.070 198 E HA -0.178 4.168 4.350 -0.007 0.000 0.197 198 E C 2.148 178.719 176.600 -0.047 0.000 1.004 198 E CA 0.954 57.339 56.400 -0.025 0.000 0.805 198 E CB -0.558 28.986 29.700 -0.259 0.000 0.744 198 E HN 0.535 nan 8.360 nan 0.000 0.451 199 F N 0.834 120.681 119.950 -0.172 0.000 2.250 199 F HA -0.024 4.499 4.527 -0.008 0.000 0.301 199 F C 2.461 177.919 175.800 -0.570 0.000 1.077 199 F CA 0.859 58.653 58.000 -0.344 0.000 1.348 199 F CB -1.507 37.149 39.000 -0.573 0.000 1.040 199 F HN 0.075 nan 8.300 nan 0.000 0.509 200 G N -0.776 107.701 108.800 -0.537 0.000 2.422 200 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.218 200 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.218 200 G C 1.608 176.226 174.900 -0.470 0.000 1.146 200 G CA 0.744 45.305 45.100 -0.897 0.000 0.769 200 G HN 0.332 nan 8.290 nan 0.000 0.547 201 H N 0.853 119.780 119.070 -0.239 0.000 2.321 201 H HA 0.006 4.558 4.556 -0.007 0.000 0.300 201 H C 2.975 178.271 175.328 -0.052 0.000 1.087 201 H CA 1.401 57.350 56.048 -0.165 0.000 1.319 201 H CB -0.499 29.160 29.762 -0.171 0.000 1.379 201 H HN 0.266 nan 8.280 nan 0.000 0.501 202 S N 0.350 116.145 115.700 0.157 0.000 2.419 202 S HA -0.042 4.424 4.470 -0.007 0.000 0.233 202 S C 2.157 176.998 174.600 0.402 0.000 1.016 202 S CA 0.621 58.987 58.200 0.276 0.000 0.974 202 S CB -0.042 63.345 63.200 0.312 0.000 0.786 202 S HN 0.281 nan 8.310 nan 0.000 0.492 203 L N -0.535 120.829 121.223 0.236 0.000 2.554 203 L HA 0.296 4.632 4.340 -0.007 0.000 0.225 203 L C 1.627 178.671 176.870 0.290 0.000 1.104 203 L CA 0.502 55.561 54.840 0.366 0.000 0.866 203 L CB 0.111 42.227 42.059 0.094 0.000 1.047 203 L HN 0.485 nan 8.230 nan 0.000 0.468 204 G N 0.056 108.909 108.800 0.089 0.000 2.205 204 G HA2 -0.166 3.790 3.960 -0.007 0.000 0.180 204 G HA3 -0.166 3.790 3.960 -0.007 0.000 0.180 204 G C 0.109 174.991 174.900 -0.029 0.000 1.004 204 G CA -0.619 44.484 45.100 0.005 0.000 0.670 204 G HN 0.077 nan 8.290 nan 0.000 0.496 205 L N 1.073 122.259 121.223 -0.062 0.000 2.417 205 L HA 0.660 4.996 4.340 -0.007 0.000 0.268 205 L C 1.127 177.972 176.870 -0.041 0.000 1.158 205 L CA 0.047 54.844 54.840 -0.071 0.000 0.819 205 L CB 1.222 43.208 42.059 -0.122 0.000 1.112 205 L HN 0.343 nan 8.230 nan 0.000 0.458 206 A N 1.820 124.629 122.820 -0.018 0.000 2.326 206 A HA 0.428 4.745 4.320 -0.007 0.000 0.303 206 A C -0.457 177.145 177.584 0.030 0.000 1.164 206 A CA -0.481 51.555 52.037 -0.002 0.000 0.929 206 A CB 0.233 19.238 19.000 0.008 0.000 1.363 206 A HN 0.776 nan 8.150 nan 0.000 0.498 207 H N -0.336 118.796 119.070 0.103 0.000 2.707 207 H HA 0.351 4.903 4.556 -0.007 0.000 0.359 207 H C 0.414 175.788 175.328 0.077 0.000 1.113 207 H CA 0.602 56.706 56.048 0.093 0.000 1.422 207 H CB 0.891 30.710 29.762 0.096 0.000 1.443 207 H HN 0.575 nan 8.280 nan 0.000 0.591 208 S N 0.574 116.423 115.700 0.249 0.000 2.617 208 S HA 0.082 4.548 4.470 -0.007 0.000 0.283 208 S C 1.132 175.868 174.600 0.227 0.000 1.189 208 S CA -0.376 57.944 58.200 0.201 0.000 1.036 208 S CB 0.912 64.231 63.200 0.199 0.000 1.014 208 S HN 0.748 nan 8.310 nan 0.000 0.522 209 S N 1.906 117.722 115.700 0.193 0.000 2.558 209 S HA 0.074 4.540 4.470 -0.007 0.000 0.217 209 S C 0.257 175.011 174.600 0.256 0.000 0.975 209 S CA -0.133 58.200 58.200 0.223 0.000 0.912 209 S CB -0.243 63.038 63.200 0.134 0.000 0.776 209 S HN 0.748 nan 8.310 nan 0.000 0.526 210 D N 3.009 123.524 120.400 0.193 0.000 2.325 210 D HA 0.276 4.912 4.640 -0.007 0.000 0.251 210 D C -1.978 174.255 176.300 -0.110 0.000 1.196 210 D CA -2.248 51.785 54.000 0.054 0.000 0.866 210 D CB 1.709 42.534 40.800 0.041 0.000 1.101 210 D HN 0.040 nan 8.370 nan 0.000 0.476 211 P HA 0.058 nan 4.420 nan 0.000 0.230 211 P C 1.078 178.074 177.300 -0.508 0.000 1.158 211 P CA 0.465 62.946 63.100 -1.033 0.000 0.769 211 P CB 0.333 31.625 31.700 -0.680 0.000 0.807 212 G N -0.695 107.963 108.800 -0.238 0.000 2.777 212 G HA2 0.225 4.181 3.960 -0.007 0.000 0.211 212 G HA3 0.225 4.181 3.960 -0.007 0.000 0.211 212 G C 0.576 175.451 174.900 -0.041 0.000 1.149 212 G CA 0.240 45.269 45.100 -0.119 0.000 0.785 212 G HN 0.406 nan 8.290 nan 0.000 0.536 213 A N 0.209 123.031 122.820 0.003 0.000 2.388 213 A HA 0.530 4.846 4.320 -0.007 0.000 0.257 213 A C 1.371 179.045 177.584 0.150 0.000 1.095 213 A CA -0.560 51.527 52.037 0.083 0.000 0.791 213 A CB 0.750 19.826 19.000 0.126 0.000 1.029 213 A HN 0.252 nan 8.150 nan 0.000 0.489 214 L N 2.062 123.375 121.223 0.150 0.000 2.051 214 L HA -0.184 4.152 4.340 -0.007 0.000 0.214 214 L C 1.897 178.956 176.870 0.314 0.000 1.076 214 L CA 2.106 57.068 54.840 0.204 0.000 0.758 214 L CB -0.421 41.732 42.059 0.157 0.000 0.890 214 L HN 0.704 nan 8.230 nan 0.000 0.433 215 M N -1.524 118.223 119.600 0.245 0.000 2.659 215 M HA -0.017 4.459 4.480 -0.007 0.000 0.243 215 M C 0.105 176.629 176.300 0.374 0.000 1.111 215 M CA -0.197 55.223 55.300 0.200 0.000 1.070 215 M CB -1.572 31.082 32.600 0.090 0.000 1.525 215 M HN 0.162 nan 8.290 nan 0.000 0.517 216 Y N 2.723 123.143 120.300 0.200 0.000 2.702 216 Y HA 0.012 4.557 4.550 -0.007 0.000 0.336 216 Y C -1.371 174.570 175.900 0.068 0.000 1.235 216 Y CA -1.118 57.045 58.100 0.106 0.000 1.492 216 Y CB 0.312 38.807 38.460 0.058 0.000 1.308 216 Y HN 0.057 nan 8.280 nan 0.000 0.589 217 P HA -0.139 nan 4.420 nan 0.000 0.218 217 P C -0.816 176.266 177.300 -0.363 0.000 1.148 217 P CA 1.608 64.262 63.100 -0.744 0.000 0.822 217 P CB 0.194 31.369 31.700 -0.874 0.000 0.784 218 N N -1.306 117.239 118.700 -0.258 0.000 2.421 218 N HA 0.162 4.898 4.740 -0.007 0.000 0.285 218 N C -0.671 174.915 175.510 0.125 0.000 1.027 218 N CA -0.819 52.221 53.050 -0.018 0.000 0.918 218 N CB 0.551 39.074 38.487 0.059 0.000 1.152 218 N HN -0.039 nan 8.380 nan 0.000 0.485 219 Y N 2.537 122.831 120.300 -0.010 0.000 2.717 219 Y HA 0.170 4.716 4.550 -0.007 0.000 0.330 219 Y C -0.435 175.539 175.900 0.123 0.000 1.217 219 Y CA -0.190 57.940 58.100 0.049 0.000 1.506 219 Y CB 0.262 38.756 38.460 0.057 0.000 1.268 219 Y HN 0.516 nan 8.280 nan 0.000 0.561 220 A N 7.344 129.902 122.820 -0.435 0.000 2.465 220 A HA 0.397 4.713 4.320 -0.007 0.000 0.292 220 A C -1.616 175.670 177.584 -0.496 0.000 1.041 220 A CA -0.740 51.108 52.037 -0.316 0.000 0.718 220 A CB 0.209 19.163 19.000 -0.078 0.000 1.266 220 A HN 0.714 nan 8.150 nan 0.000 0.403 221 F N 2.490 122.157 119.950 -0.472 0.000 2.572 221 F HA 0.517 5.040 4.527 -0.007 0.000 0.370 221 F C 0.677 176.388 175.800 -0.150 0.000 1.103 221 F CA 0.725 58.548 58.000 -0.294 0.000 1.286 221 F CB 0.551 39.515 39.000 -0.060 0.000 1.105 221 F HN 0.602 nan 8.300 nan 0.000 0.583 222 R N 3.581 123.489 120.500 -0.986 0.000 2.686 222 R HA 0.257 4.593 4.340 -0.007 0.000 0.286 222 R C -1.076 174.592 176.300 -1.053 0.000 0.969 222 R CA -1.300 54.383 56.100 -0.695 0.000 0.898 222 R CB 1.476 31.624 30.300 -0.253 0.000 1.183 222 R HN 0.551 nan 8.270 nan 0.000 0.456 223 E N 1.362 121.249 120.200 -0.521 0.000 2.729 223 E HA -0.115 4.231 4.350 -0.007 0.000 0.246 223 E C 0.543 177.074 176.600 -0.116 0.000 0.984 223 E CA 0.678 56.936 56.400 -0.237 0.000 0.951 223 E CB 0.589 30.269 29.700 -0.034 0.000 0.914 223 E HN 0.692 nan 8.360 nan 0.000 0.509 224 T N 0.230 114.741 114.554 -0.072 0.000 3.051 224 T HA -0.104 4.242 4.350 -0.007 0.000 0.255 224 T C 1.846 176.552 174.700 0.010 0.000 1.085 224 T CA 0.533 62.636 62.100 0.005 0.000 1.109 224 T CB -0.426 68.463 68.868 0.033 0.000 0.921 224 T HN 0.424 nan 8.240 nan 0.000 0.488 225 S N 3.076 118.785 115.700 0.015 0.000 2.378 225 S HA -0.208 4.258 4.470 -0.007 0.000 0.229 225 S C 1.315 175.918 174.600 0.005 0.000 1.052 225 S CA 1.508 59.707 58.200 -0.000 0.000 1.084 225 S CB -0.717 62.493 63.200 0.017 0.000 0.950 225 S HN 0.502 nan 8.310 nan 0.000 0.440 226 N N 0.309 119.032 118.700 0.039 0.000 2.599 226 N HA 0.323 5.059 4.740 -0.007 0.000 0.309 226 N C -1.361 174.192 175.510 0.073 0.000 1.743 226 N CA -0.357 52.716 53.050 0.039 0.000 0.918 226 N CB 0.397 38.891 38.487 0.011 0.000 1.339 226 N HN 0.550 nan 8.380 nan 0.000 0.493 227 Y N 1.893 122.196 120.300 0.006 0.000 2.425 227 Y HA 0.256 4.802 4.550 -0.006 0.000 0.331 227 Y C 0.580 176.502 175.900 0.037 0.000 1.157 227 Y CA -0.108 58.013 58.100 0.035 0.000 1.372 227 Y CB 0.546 39.084 38.460 0.130 0.000 1.253 227 Y HN 0.145 nan 8.280 nan 0.000 0.536 228 S N 5.300 120.723 115.700 -0.461 0.000 2.599 228 S HA 0.544 5.010 4.470 -0.007 0.000 0.287 228 S C -1.175 173.034 174.600 -0.652 0.000 1.105 228 S CA -1.178 56.805 58.200 -0.362 0.000 0.899 228 S CB 1.175 64.246 63.200 -0.216 0.000 1.100 228 S HN 0.730 nan 8.310 nan 0.000 0.482 229 L N 2.124 123.099 121.223 -0.413 0.000 2.559 229 L HA 0.209 4.545 4.340 -0.007 0.000 0.274 229 L C -2.043 174.632 176.870 -0.326 0.000 1.205 229 L CA -1.219 53.382 54.840 -0.400 0.000 0.907 229 L CB -0.369 41.453 42.059 -0.395 0.000 1.153 229 L HN 0.507 nan 8.230 nan 0.000 0.490 230 P HA -0.104 nan 4.420 nan 0.000 0.267 230 P C 0.179 177.416 177.300 -0.105 0.000 1.195 230 P CA -0.019 62.983 63.100 -0.164 0.000 0.773 230 P CB 0.514 32.163 31.700 -0.085 0.000 0.837 231 Q N 1.725 121.481 119.800 -0.073 0.000 2.181 231 Q HA -0.225 4.111 4.340 -0.007 0.000 0.205 231 Q C 1.515 177.513 176.000 -0.003 0.000 0.980 231 Q CA 2.011 57.792 55.803 -0.037 0.000 0.862 231 Q CB -0.883 27.838 28.738 -0.029 0.000 0.905 231 Q HN 0.508 nan 8.270 nan 0.000 0.429 232 D N -0.653 119.750 120.400 0.004 0.000 2.149 232 D HA -0.166 4.470 4.640 -0.007 0.000 0.198 232 D C 1.041 177.383 176.300 0.070 0.000 0.990 232 D CA 1.512 55.534 54.000 0.038 0.000 0.839 232 D CB 0.075 40.901 40.800 0.043 0.000 0.948 232 D HN 0.343 nan 8.370 nan 0.000 0.460 233 D N -0.183 120.253 120.400 0.059 0.000 2.183 233 D HA -0.088 4.548 4.640 -0.007 0.000 0.203 233 D C 2.264 178.660 176.300 0.160 0.000 0.969 233 D CA 0.508 54.583 54.000 0.124 0.000 0.842 233 D CB 0.062 40.888 40.800 0.043 0.000 0.957 233 D HN 0.401 nan 8.370 nan 0.000 0.484 234 I N 1.794 122.402 120.570 0.064 0.000 2.179 234 I HA -0.257 3.909 4.170 -0.007 0.000 0.242 234 I C 1.962 178.149 176.117 0.117 0.000 1.088 234 I CA 1.097 62.447 61.300 0.084 0.000 1.357 234 I CB -0.238 37.774 38.000 0.020 0.000 1.051 234 I HN -0.169 nan 8.210 nan 0.000 0.409 235 D N 1.098 121.551 120.400 0.088 0.000 2.133 235 D HA -0.165 4.471 4.640 -0.007 0.000 0.195 235 D C 2.168 178.532 176.300 0.108 0.000 0.997 235 D CA 1.678 55.728 54.000 0.084 0.000 0.840 235 D CB -0.660 40.178 40.800 0.062 0.000 0.947 235 D HN 0.444 nan 8.370 nan 0.000 0.452 236 G N 0.610 109.493 108.800 0.138 0.000 2.414 236 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.215 236 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.215 236 G C 1.649 176.653 174.900 0.175 0.000 1.188 236 G CA 0.387 45.573 45.100 0.144 0.000 0.783 236 G HN 0.237 nan 8.290 nan 0.000 0.537 237 I N 0.294 121.031 120.570 0.278 0.000 2.353 237 I HA -0.055 4.111 4.170 -0.007 0.000 0.248 237 I C 2.695 178.994 176.117 0.303 0.000 1.119 237 I CA 0.946 62.458 61.300 0.354 0.000 1.417 237 I CB -0.181 38.133 38.000 0.524 0.000 1.078 237 I HN 0.108 nan 8.210 nan 0.000 0.421 238 Q N 0.293 120.224 119.800 0.219 0.000 2.124 238 Q HA -0.144 4.192 4.340 -0.007 0.000 0.202 238 Q C 2.278 178.348 176.000 0.117 0.000 0.977 238 Q CA 1.711 57.612 55.803 0.163 0.000 0.850 238 Q CB -0.450 28.361 28.738 0.121 0.000 0.901 238 Q HN 0.636 nan 8.270 nan 0.000 0.429 239 A N 0.279 123.152 122.820 0.089 0.000 2.014 239 A HA -0.084 4.232 4.320 -0.007 0.000 0.218 239 A C 2.001 179.578 177.584 -0.012 0.000 1.163 239 A CA 0.771 52.831 52.037 0.038 0.000 0.652 239 A CB -0.323 18.695 19.000 0.031 0.000 0.808 239 A HN 0.291 nan 8.150 nan 0.000 0.449 240 I N -2.950 117.596 120.570 -0.041 0.000 2.429 240 I HA -0.092 4.074 4.170 -0.007 0.000 0.247 240 I C 1.703 177.612 176.117 -0.347 0.000 1.099 240 I CA 1.039 62.186 61.300 -0.254 0.000 1.422 240 I CB -0.143 37.604 38.000 -0.421 0.000 1.112 240 I HN 0.331 nan 8.210 nan 0.000 0.430 241 Y N 0.968 121.308 120.300 0.065 0.000 2.458 241 Y HA 0.361 4.907 4.550 -0.006 0.000 0.256 241 Y C 1.560 177.492 175.900 0.054 0.000 1.159 241 Y CA -0.435 57.705 58.100 0.065 0.000 1.261 241 Y CB -0.208 38.302 38.460 0.084 0.000 1.119 241 Y HN -0.028 nan 8.280 nan 0.000 0.524 242 G N 0.000 108.891 108.800 0.152 0.000 5.446 242 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 242 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 242 G CA 0.000 45.161 45.100 0.102 0.000 0.502 242 G HN 0.000 nan 8.290 nan 0.000 0.925