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 1jap_1_A 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 0.000 177.183 177.300 -0.195 0.000 1.155 86 P CA 0.000 63.004 63.100 -0.159 0.000 0.800 86 P CB 0.000 31.601 31.700 -0.164 0.000 0.726 87 K N -0.040 120.248 120.400 -0.187 0.000 2.480 87 K HA 0.664 4.984 4.320 -0.000 0.000 0.258 87 K C -1.236 175.335 176.600 -0.049 0.000 0.990 87 K CA -1.118 55.098 56.287 -0.118 0.000 0.857 87 K CB 1.729 34.120 32.500 -0.182 0.000 1.384 87 K HN 0.207 nan 8.250 nan 0.000 0.446 88 W N 1.419 122.887 121.300 0.280 0.000 2.238 88 W HA 0.159 4.819 4.660 -0.000 0.000 0.321 88 W C 0.920 177.542 176.519 0.173 0.000 1.293 88 W CA -0.258 57.196 57.345 0.181 0.000 1.204 88 W CB 0.813 30.349 29.460 0.126 0.000 1.167 88 W HN 0.594 nan 8.180 nan 0.000 0.553 89 E N 2.345 122.752 120.200 0.344 0.000 2.479 89 E HA 0.111 4.461 4.350 -0.000 0.000 0.193 89 E C 0.240 176.942 176.600 0.169 0.000 1.049 89 E CA 0.319 56.844 56.400 0.207 0.000 0.870 89 E CB 0.235 30.015 29.700 0.133 0.000 0.944 89 E HN 0.440 nan 8.360 nan 0.000 0.492 90 R N -0.604 120.008 120.500 0.186 0.000 2.807 90 R HA 0.259 4.599 4.340 -0.000 0.000 0.276 90 R C 1.102 177.385 176.300 -0.028 0.000 0.979 90 R CA -0.009 56.125 56.100 0.056 0.000 0.928 90 R CB 1.377 31.683 30.300 0.012 0.000 1.191 90 R HN -0.014 nan 8.270 nan 0.000 0.471 91 T N -2.670 111.824 114.554 -0.100 0.000 3.040 91 T HA 0.027 4.377 4.350 -0.000 0.000 0.252 91 T C 0.595 175.102 174.700 -0.322 0.000 1.064 91 T CA 0.195 62.173 62.100 -0.202 0.000 1.110 91 T CB 0.066 68.850 68.868 -0.141 0.000 0.921 91 T HN 0.516 nan 8.240 nan 0.000 0.480 92 N N 0.844 119.385 118.700 -0.265 0.000 2.437 92 N HA 0.490 5.230 4.740 -0.000 0.000 0.259 92 N C -1.287 174.024 175.510 -0.331 0.000 0.983 92 N CA -0.532 52.333 53.050 -0.309 0.000 0.937 92 N CB 0.745 39.111 38.487 -0.203 0.000 1.122 92 N HN 0.261 nan 8.380 nan 0.000 0.499 93 L N 1.879 122.837 121.223 -0.441 0.000 2.354 93 L HA 0.504 4.844 4.340 -0.000 0.000 0.269 93 L C 0.508 177.223 176.870 -0.260 0.000 1.005 93 L CA -0.887 53.706 54.840 -0.411 0.000 0.819 93 L CB 2.062 43.763 42.059 -0.598 0.000 1.311 93 L HN 0.514 nan 8.230 nan 0.000 0.423 94 T N -1.690 112.732 114.554 -0.219 0.000 2.943 94 T HA 0.697 5.047 4.350 -0.000 0.000 0.284 94 T C -0.822 173.825 174.700 -0.089 0.000 1.015 94 T CA -0.600 61.403 62.100 -0.163 0.000 1.042 94 T CB 1.606 70.381 68.868 -0.155 0.000 1.055 94 T HN 0.523 nan 8.240 nan 0.000 0.500 95 Y N -1.013 119.164 120.300 -0.205 0.000 2.562 95 Y HA 0.796 5.346 4.550 -0.000 0.000 0.345 95 Y C -0.815 175.046 175.900 -0.065 0.000 1.045 95 Y CA -1.517 56.488 58.100 -0.159 0.000 1.028 95 Y CB 1.784 40.063 38.460 -0.302 0.000 1.297 95 Y HN 0.951 nan 8.280 nan 0.000 0.463 96 R N 3.731 124.321 120.500 0.149 0.000 2.538 96 R HA 0.603 4.943 4.340 -0.000 0.000 0.292 96 R C -1.926 174.466 176.300 0.152 0.000 1.008 96 R CA -0.764 55.381 56.100 0.074 0.000 0.896 96 R CB 1.475 31.799 30.300 0.039 0.000 1.187 96 R HN 0.967 nan 8.270 nan 0.000 0.440 97 I N 5.961 126.597 120.570 0.111 0.000 2.291 97 I HA 0.187 4.357 4.170 -0.000 0.000 0.292 97 I C 1.330 177.410 176.117 -0.061 0.000 1.064 97 I CA -0.279 61.023 61.300 0.003 0.000 1.269 97 I CB 1.209 39.162 38.000 -0.078 0.000 1.418 97 I HN 0.611 nan 8.210 nan 0.000 0.485 98 R N 3.940 124.421 120.500 -0.031 0.000 2.115 98 R HA -0.014 4.326 4.340 -0.000 0.000 0.226 98 R C 0.079 176.374 176.300 -0.008 0.000 1.100 98 R CA 0.765 56.870 56.100 0.009 0.000 0.980 98 R CB -0.239 30.093 30.300 0.053 0.000 0.875 98 R HN 0.735 nan 8.270 nan 0.000 0.445 99 N N -1.657 116.979 118.700 -0.106 0.000 3.106 99 N HA 0.178 4.918 4.740 -0.000 0.000 0.253 99 N C -1.417 173.926 175.510 -0.278 0.000 1.506 99 N CA -0.815 52.210 53.050 -0.042 0.000 0.876 99 N CB 0.593 39.121 38.487 0.068 0.000 1.452 99 N HN -0.166 nan 8.380 nan 0.000 0.542 100 Y N -1.668 118.594 120.300 -0.063 0.000 2.633 100 Y HA 0.674 5.224 4.550 -0.000 0.000 0.339 100 Y C 0.276 175.780 175.900 -0.659 0.000 1.045 100 Y CA -0.898 56.987 58.100 -0.358 0.000 1.098 100 Y CB 2.082 40.408 38.460 -0.223 0.000 1.296 100 Y HN 0.632 nan 8.280 nan 0.000 0.494 101 T N 1.894 115.903 114.554 -0.909 0.000 2.829 101 T HA 0.343 4.693 4.350 -0.000 0.000 0.282 101 T C -2.141 172.416 174.700 -0.239 0.000 0.990 101 T CA -2.261 59.459 62.100 -0.634 0.000 1.028 101 T CB 0.975 69.388 68.868 -0.758 0.000 0.951 101 T HN 0.367 nan 8.240 nan 0.000 0.460 102 P HA 0.029 nan 4.420 nan 0.000 0.230 102 P C 1.176 178.457 177.300 -0.031 0.000 1.158 102 P CA 0.673 63.742 63.100 -0.051 0.000 0.769 102 P CB 0.153 31.841 31.700 -0.021 0.000 0.807 103 Q N -0.921 118.871 119.800 -0.014 0.000 2.291 103 Q HA 0.011 4.351 4.340 -0.000 0.000 0.205 103 Q C 0.607 176.619 176.000 0.019 0.000 0.970 103 Q CA 0.728 56.545 55.803 0.024 0.000 0.876 103 Q CB -0.084 28.706 28.738 0.087 0.000 0.935 103 Q HN 0.333 nan 8.270 nan 0.000 0.455 104 L N -0.336 120.885 121.223 -0.004 0.000 2.309 104 L HA 0.323 4.663 4.340 -0.000 0.000 0.261 104 L C 0.137 176.991 176.870 -0.026 0.000 1.021 104 L CA -1.020 53.821 54.840 0.002 0.000 0.823 104 L CB 1.908 43.979 42.059 0.020 0.000 1.366 104 L HN -0.056 nan 8.230 nan 0.000 0.423 105 S N -0.859 114.828 115.700 -0.022 0.000 2.600 105 S HA 0.113 4.583 4.470 -0.000 0.000 0.265 105 S C 0.694 175.258 174.600 -0.060 0.000 1.325 105 S CA -0.340 57.830 58.200 -0.050 0.000 1.002 105 S CB 0.931 64.109 63.200 -0.037 0.000 0.921 105 S HN 0.720 nan 8.310 nan 0.000 0.554 106 E N 1.189 121.295 120.200 -0.156 0.000 2.153 106 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 106 E C 2.293 178.881 176.600 -0.019 0.000 0.988 106 E CA 1.184 57.438 56.400 -0.244 0.000 0.811 106 E CB -0.432 28.902 29.700 -0.611 0.000 0.746 106 E HN 0.818 nan 8.360 nan 0.000 0.466 107 A N 1.436 124.242 122.820 -0.024 0.000 1.898 107 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 107 A C 1.902 179.518 177.584 0.054 0.000 1.181 107 A CA 1.354 53.405 52.037 0.024 0.000 0.620 107 A CB -0.314 18.689 19.000 0.004 0.000 0.819 107 A HN 0.155 nan 8.150 nan 0.000 0.442 108 E N -0.380 119.844 120.200 0.040 0.000 2.072 108 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 108 E C 1.981 178.625 176.600 0.074 0.000 0.985 108 E CA 1.226 57.656 56.400 0.049 0.000 0.801 108 E CB -0.249 29.473 29.700 0.036 0.000 0.750 108 E HN 0.394 nan 8.360 nan 0.000 0.452 109 V N 1.355 121.327 119.914 0.096 0.000 2.295 109 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 109 V C 2.049 178.227 176.094 0.140 0.000 1.049 109 V CA 1.959 64.325 62.300 0.110 0.000 1.024 109 V CB -0.446 31.485 31.823 0.181 0.000 0.648 109 V HN 0.214 nan 8.190 nan 0.000 0.447 110 E N -0.283 120.038 120.200 0.202 0.000 2.077 110 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 110 E C 2.386 179.090 176.600 0.173 0.000 0.989 110 E CA 1.328 57.855 56.400 0.212 0.000 0.800 110 E CB -0.169 29.663 29.700 0.220 0.000 0.746 110 E HN 0.311 nan 8.360 nan 0.000 0.452 111 R N 0.993 121.568 120.500 0.126 0.000 2.073 111 R HA -0.071 4.268 4.340 -0.000 0.000 0.234 111 R C 1.953 178.313 176.300 0.099 0.000 1.134 111 R CA 1.804 57.962 56.100 0.096 0.000 0.952 111 R CB -0.907 29.427 30.300 0.056 0.000 0.850 111 R HN 0.154 nan 8.270 nan 0.000 0.433 112 A N 1.030 123.911 122.820 0.101 0.000 1.892 112 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 112 A C 2.099 179.793 177.584 0.183 0.000 1.188 112 A CA 1.819 53.944 52.037 0.146 0.000 0.631 112 A CB -0.613 18.450 19.000 0.105 0.000 0.822 112 A HN 0.312 nan 8.150 nan 0.000 0.447 113 I N 0.045 120.689 120.570 0.124 0.000 2.202 113 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 113 I C 2.363 178.601 176.117 0.202 0.000 1.091 113 I CA 1.972 63.356 61.300 0.140 0.000 1.368 113 I CB -1.370 36.711 38.000 0.135 0.000 1.058 113 I HN 0.484 nan 8.210 nan 0.000 0.410 114 K N 1.098 121.638 120.400 0.234 0.000 2.009 114 K HA -0.242 4.078 4.320 -0.000 0.000 0.210 114 K C 1.695 178.446 176.600 0.252 0.000 1.049 114 K CA 2.169 58.619 56.287 0.272 0.000 0.929 114 K CB -0.071 32.574 32.500 0.242 0.000 0.714 114 K HN 0.157 nan 8.250 nan 0.000 0.440 115 D N 0.248 120.773 120.400 0.209 0.000 2.144 115 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 115 D C 1.755 178.295 176.300 0.401 0.000 0.984 115 D CA 1.334 55.456 54.000 0.205 0.000 0.834 115 D CB -0.223 40.564 40.800 -0.020 0.000 0.955 115 D HN 0.413 nan 8.370 nan 0.000 0.465 116 A N -0.021 123.060 122.820 0.435 0.000 1.902 116 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 116 A C 1.975 179.695 177.584 0.226 0.000 1.181 116 A CA 0.909 53.101 52.037 0.257 0.000 0.623 116 A CB -0.878 18.115 19.000 -0.011 0.000 0.818 116 A HN 0.134 nan 8.150 nan 0.000 0.443 117 F N 0.778 120.832 119.950 0.173 0.000 2.186 117 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 117 F C 2.482 178.357 175.800 0.124 0.000 1.090 117 F CA 1.501 59.414 58.000 -0.144 0.000 1.307 117 F CB -0.237 38.362 39.000 -0.668 0.000 1.019 117 F HN 0.254 nan 8.300 nan 0.000 0.489 118 E N 0.361 120.775 120.200 0.357 0.000 2.110 118 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 118 E C 2.469 179.211 176.600 0.237 0.000 0.988 118 E CA 0.945 57.528 56.400 0.304 0.000 0.804 118 E CB -0.797 29.036 29.700 0.221 0.000 0.745 118 E HN 0.420 nan 8.360 nan 0.000 0.458 119 L N -0.749 120.568 121.223 0.158 0.000 2.043 119 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 119 L C 2.441 179.255 176.870 -0.094 0.000 1.075 119 L CA 1.626 56.450 54.840 -0.026 0.000 0.752 119 L CB -0.546 41.390 42.059 -0.205 0.000 0.891 119 L HN 0.211 nan 8.230 nan 0.000 0.432 120 W N -1.245 120.190 121.300 0.225 0.000 2.436 120 W HA -0.090 4.570 4.660 0.000 0.000 0.284 120 W C 2.928 179.607 176.519 0.268 0.000 1.225 120 W CA 0.712 58.204 57.345 0.245 0.000 1.271 120 W CB -0.431 29.200 29.460 0.285 0.000 1.114 120 W HN -0.035 nan 8.180 nan 0.000 0.559 121 S N 0.589 116.605 115.700 0.528 0.000 2.356 121 S HA -0.190 4.280 4.470 -0.000 0.000 0.223 121 S C 1.925 176.648 174.600 0.206 0.000 1.032 121 S CA 1.770 60.188 58.200 0.365 0.000 1.005 121 S CB -0.704 62.724 63.200 0.380 0.000 0.867 121 S HN 0.147 nan 8.310 nan 0.000 0.449 122 V N -0.719 119.298 119.914 0.173 0.000 3.383 122 V HA 0.363 4.483 4.120 -0.000 0.000 0.272 122 V C 1.291 177.444 176.094 0.099 0.000 1.181 122 V CA 1.284 63.649 62.300 0.108 0.000 1.171 122 V CB -0.678 31.191 31.823 0.077 0.000 0.800 122 V HN 0.433 nan 8.190 nan 0.000 0.515 123 A N -0.010 122.895 122.820 0.142 0.000 2.508 123 A HA 0.663 4.983 4.320 -0.000 0.000 0.250 123 A C 0.911 178.605 177.584 0.182 0.000 1.208 123 A CA 0.517 52.640 52.037 0.144 0.000 0.960 123 A CB 0.223 19.309 19.000 0.143 0.000 1.099 123 A HN 0.891 nan 8.150 nan 0.000 0.542 124 S N -1.375 114.432 115.700 0.179 0.000 2.705 124 S HA 0.632 5.102 4.470 -0.000 0.000 0.280 124 S C -2.779 171.860 174.600 0.067 0.000 1.174 124 S CA -0.722 57.571 58.200 0.156 0.000 0.823 124 S CB 1.373 64.683 63.200 0.184 0.000 1.162 124 S HN -0.060 nan 8.310 nan 0.000 0.487 125 P HA 0.281 nan 4.420 nan 0.000 0.249 125 P C -0.217 177.001 177.300 -0.137 0.000 1.229 125 P CA -0.029 63.053 63.100 -0.030 0.000 0.788 125 P CB -0.182 31.519 31.700 0.001 0.000 1.072 126 L N 0.814 121.907 121.223 -0.218 0.000 2.380 126 L HA 0.275 4.615 4.340 -0.000 0.000 0.273 126 L C 0.738 177.284 176.870 -0.540 0.000 1.138 126 L CA -0.203 54.365 54.840 -0.453 0.000 0.832 126 L CB 0.349 42.060 42.059 -0.580 0.000 1.124 126 L HN -0.159 nan 8.230 nan 0.000 0.454 127 I N 2.521 122.678 120.570 -0.688 0.000 2.465 127 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 127 I C -0.969 174.684 176.117 -0.773 0.000 1.014 127 I CA -0.396 60.578 61.300 -0.544 0.000 1.093 127 I CB 1.698 39.542 38.000 -0.261 0.000 1.267 127 I HN 0.297 nan 8.210 nan 0.000 0.431 128 F N 2.954 122.816 119.950 -0.145 0.000 2.444 128 F HA 0.490 5.017 4.527 -0.000 0.000 0.342 128 F C 0.355 176.084 175.800 -0.117 0.000 1.121 128 F CA -0.613 57.248 58.000 -0.232 0.000 0.997 128 F CB 2.020 40.737 39.000 -0.472 0.000 1.130 128 F HN 0.246 nan 8.300 nan 0.000 0.454 129 T N 3.384 117.927 114.554 -0.019 0.000 2.792 129 T HA 0.371 4.721 4.350 -0.000 0.000 0.280 129 T C -0.302 174.167 174.700 -0.385 0.000 0.990 129 T CA -0.772 61.253 62.100 -0.124 0.000 0.960 129 T CB 1.337 70.124 68.868 -0.135 0.000 0.939 129 T HN 0.524 nan 8.240 nan 0.000 0.439 130 R N 3.686 123.850 120.500 -0.559 0.000 2.390 130 R HA 0.611 4.951 4.340 -0.000 0.000 0.291 130 R C -0.244 175.790 176.300 -0.444 0.000 1.070 130 R CA -0.453 55.088 56.100 -0.931 0.000 1.014 130 R CB 0.304 30.159 30.300 -0.742 0.000 1.007 130 R HN 0.766 nan 8.270 nan 0.000 0.466 131 I N 0.309 120.651 120.570 -0.380 0.000 2.785 131 I HA 0.375 4.545 4.170 -0.000 0.000 0.302 131 I C -0.213 175.827 176.117 -0.128 0.000 1.069 131 I CA -0.832 60.354 61.300 -0.190 0.000 1.045 131 I CB 2.746 40.663 38.000 -0.138 0.000 1.236 131 I HN 0.510 nan 8.210 nan 0.000 0.429 132 S N 1.670 117.331 115.700 -0.065 0.000 2.503 132 S HA 0.233 4.703 4.470 -0.000 0.000 0.217 132 S C 0.407 175.011 174.600 0.006 0.000 0.999 132 S CA 0.061 58.252 58.200 -0.016 0.000 0.914 132 S CB -0.045 63.156 63.200 0.000 0.000 0.782 132 S HN 0.650 nan 8.310 nan 0.000 0.520 133 Q N -1.002 118.795 119.800 -0.005 0.000 2.685 133 Q HA 0.541 4.881 4.340 -0.000 0.000 0.301 133 Q C -0.192 175.807 176.000 -0.001 0.000 0.924 133 Q CA -0.208 55.601 55.803 0.010 0.000 0.755 133 Q CB 1.729 30.474 28.738 0.013 0.000 1.470 133 Q HN 0.364 nan 8.270 nan 0.000 0.434 134 G N 0.952 109.757 108.800 0.009 0.000 2.631 134 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.504 134 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.504 134 G C -1.115 173.791 174.900 0.010 0.000 1.306 134 G CA -0.769 44.334 45.100 0.004 0.000 0.897 134 G HN 0.379 nan 8.290 nan 0.000 0.520 135 E N 0.679 120.883 120.200 0.007 0.000 2.052 135 E HA 0.563 4.913 4.350 -0.000 0.000 0.283 135 E C 0.707 177.308 176.600 0.001 0.000 1.071 135 E CA 0.515 56.923 56.400 0.015 0.000 0.851 135 E CB 1.021 30.732 29.700 0.018 0.000 1.066 135 E HN 1.029 nan 8.360 nan 0.000 0.396 136 A N 3.175 126.000 122.820 0.008 0.000 2.281 136 A HA 0.300 4.620 4.320 -0.000 0.000 0.329 136 A C 0.788 178.376 177.584 0.007 0.000 1.122 136 A CA -0.586 51.443 52.037 -0.014 0.000 0.850 136 A CB 0.743 19.737 19.000 -0.010 0.000 1.207 136 A HN 0.402 nan 8.150 nan 0.000 0.495 137 D N 0.107 120.479 120.400 -0.048 0.000 2.097 137 D HA -0.033 4.607 4.640 -0.000 0.000 0.197 137 D C 0.196 176.532 176.300 0.059 0.000 0.984 137 D CA 1.703 55.667 54.000 -0.059 0.000 0.826 137 D CB 0.018 40.594 40.800 -0.373 0.000 0.973 137 D HN 0.497 nan 8.370 nan 0.000 0.460 138 I N 1.903 122.499 120.570 0.043 0.000 2.354 138 I HA 0.124 4.294 4.170 -0.000 0.000 0.286 138 I C -0.136 176.091 176.117 0.185 0.000 1.007 138 I CA -0.472 60.920 61.300 0.152 0.000 1.167 138 I CB 1.187 39.267 38.000 0.133 0.000 1.320 138 I HN -0.242 nan 8.210 nan 0.000 0.458 139 N N 7.325 126.147 118.700 0.203 0.000 2.479 139 N HA 0.524 5.264 4.740 -0.000 0.000 0.285 139 N C -0.724 174.941 175.510 0.259 0.000 1.075 139 N CA -0.264 52.912 53.050 0.210 0.000 0.967 139 N CB 2.290 40.900 38.487 0.206 0.000 1.137 139 N HN 0.404 nan 8.380 nan 0.000 0.472 140 I N 1.577 122.281 120.570 0.222 0.000 2.433 140 I HA 0.571 4.740 4.170 -0.000 0.000 0.292 140 I C -0.183 175.958 176.117 0.041 0.000 1.001 140 I CA -0.458 60.967 61.300 0.208 0.000 1.119 140 I CB 1.783 39.900 38.000 0.196 0.000 1.289 140 I HN 0.450 nan 8.210 nan 0.000 0.438 141 A N 5.186 127.979 122.820 -0.045 0.000 2.604 141 A HA 0.776 5.096 4.320 -0.000 0.000 0.295 141 A C -1.651 175.589 177.584 -0.573 0.000 1.067 141 A CA -0.475 51.336 52.037 -0.376 0.000 0.683 141 A CB 0.943 19.512 19.000 -0.718 0.000 1.281 141 A HN 0.426 nan 8.150 nan 0.000 0.407 142 F N 1.561 121.244 119.950 -0.445 0.000 2.385 142 F HA 0.639 5.166 4.527 -0.000 0.000 0.360 142 F C -0.579 175.061 175.800 -0.267 0.000 1.122 142 F CA 0.081 57.938 58.000 -0.237 0.000 1.090 142 F CB 0.921 39.830 39.000 -0.152 0.000 1.150 142 F HN 0.443 nan 8.300 nan 0.000 0.472 143 Y N 0.946 121.345 120.300 0.165 0.000 2.570 143 Y HA 0.503 5.053 4.550 0.000 0.000 0.345 143 Y C -0.217 175.813 175.900 0.217 0.000 1.014 143 Y CA -1.547 56.602 58.100 0.082 0.000 1.063 143 Y CB 1.725 40.013 38.460 -0.286 0.000 1.272 143 Y HN 0.416 nan 8.280 nan 0.000 0.477 144 Q N 2.269 122.313 119.800 0.407 0.000 2.309 144 Q HA 0.484 4.824 4.340 -0.000 0.000 0.264 144 Q C -0.130 176.090 176.000 0.367 0.000 1.008 144 Q CA -0.882 55.133 55.803 0.354 0.000 0.853 144 Q CB 2.026 30.908 28.738 0.241 0.000 1.314 144 Q HN 0.628 nan 8.270 nan 0.000 0.448 145 R N 0.598 121.328 120.500 0.382 0.000 3.614 145 R HA -0.235 4.105 4.340 -0.000 0.000 0.542 145 R C -0.408 176.065 176.300 0.287 0.000 0.241 145 R CA 1.442 57.720 56.100 0.297 0.000 1.684 145 R CB -1.689 28.718 30.300 0.179 0.000 0.889 145 R HN 0.758 nan 8.270 nan 0.000 0.611 146 D N 3.137 123.621 120.400 0.140 0.000 2.383 146 D HA 0.078 4.718 4.640 -0.000 0.000 0.252 146 D C 0.904 177.231 176.300 0.045 0.000 1.166 146 D CA 0.558 54.569 54.000 0.019 0.000 0.879 146 D CB 0.167 40.962 40.800 -0.009 0.000 1.164 146 D HN 0.556 nan 8.370 nan 0.000 0.462 147 H N 0.610 119.603 119.070 -0.129 0.000 3.038 147 H HA 0.299 4.855 4.556 -0.000 0.000 0.238 147 H C 0.916 176.056 175.328 -0.313 0.000 1.246 147 H CA -0.125 55.750 56.048 -0.288 0.000 0.966 147 H CB -0.019 29.493 29.762 -0.416 0.000 2.394 147 H HN 0.601 nan 8.280 nan 0.000 0.633 148 G N 2.714 111.356 108.800 -0.263 0.000 2.179 148 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.260 148 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.260 148 G C 0.431 175.233 174.900 -0.164 0.000 0.977 148 G CA 0.744 45.729 45.100 -0.191 0.000 0.641 148 G HN 0.623 nan 8.290 nan 0.000 0.533 149 D N -0.702 119.562 120.400 -0.228 0.000 2.469 149 D HA 0.235 4.875 4.640 -0.000 0.000 0.215 149 D C 1.057 177.303 176.300 -0.090 0.000 1.154 149 D CA 0.061 54.019 54.000 -0.070 0.000 0.832 149 D CB -0.365 40.546 40.800 0.185 0.000 1.008 149 D HN 0.221 nan 8.370 nan 0.000 0.506 150 N N -0.856 117.740 118.700 -0.172 0.000 2.925 150 N HA -0.151 4.589 4.740 -0.000 0.000 0.244 150 N C -0.971 174.442 175.510 -0.162 0.000 1.000 150 N CA 1.114 54.081 53.050 -0.139 0.000 0.895 150 N CB -1.834 36.603 38.487 -0.083 0.000 1.119 150 N HN 0.200 nan 8.380 nan 0.000 0.569 151 S N 0.533 116.092 115.700 -0.236 0.000 2.395 151 S HA 0.336 4.806 4.470 -0.000 0.000 0.207 151 S C -2.468 172.014 174.600 -0.196 0.000 1.454 151 S CA -0.879 57.194 58.200 -0.211 0.000 1.211 151 S CB 2.528 65.508 63.200 -0.366 0.000 1.093 151 S HN 0.062 nan 8.310 nan 0.000 0.472 152 P HA 0.240 nan 4.420 nan 0.000 0.272 152 P C -0.542 176.806 177.300 0.081 0.000 1.223 152 P CA -0.336 62.728 63.100 -0.059 0.000 0.784 152 P CB 0.465 32.163 31.700 -0.002 0.000 0.923 153 F N 1.445 121.573 119.950 0.296 0.000 2.368 153 F HA 0.155 4.682 4.527 0.000 0.000 0.308 153 F C 1.581 177.455 175.800 0.124 0.000 1.198 153 F CA 0.020 58.139 58.000 0.197 0.000 1.130 153 F CB 0.078 39.178 39.000 0.166 0.000 1.300 153 F HN 0.326 nan 8.300 nan 0.000 0.537 154 D N -1.097 119.496 120.400 0.323 0.000 2.650 154 D HA 0.366 5.006 4.640 -0.000 0.000 0.265 154 D C 0.614 176.980 176.300 0.110 0.000 1.339 154 D CA 0.226 54.328 54.000 0.170 0.000 0.816 154 D CB -0.011 40.867 40.800 0.130 0.000 1.091 154 D HN 0.767 nan 8.370 nan 0.000 0.483 155 G N 0.980 109.848 108.800 0.113 0.000 2.741 155 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.222 155 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.222 155 G C -2.624 172.282 174.900 0.010 0.000 1.364 155 G CA -0.828 44.309 45.100 0.061 0.000 0.866 155 G HN 0.247 nan 8.290 nan 0.000 0.555 156 P HA 0.099 nan 4.420 nan 0.000 0.264 156 P C 0.757 178.042 177.300 -0.024 0.000 1.183 156 P CA 0.915 63.993 63.100 -0.035 0.000 0.763 156 P CB 0.212 31.895 31.700 -0.027 0.000 0.807 157 N N 0.817 119.503 118.700 -0.023 0.000 2.615 157 N HA -0.277 4.463 4.740 -0.000 0.000 0.167 157 N C 0.873 176.361 175.510 -0.036 0.000 0.858 157 N CA 1.639 54.699 53.050 0.016 0.000 0.890 157 N CB -1.523 36.995 38.487 0.050 0.000 0.837 157 N HN 0.805 nan 8.380 nan 0.000 0.671 158 G N 0.078 108.872 108.800 -0.009 0.000 2.556 158 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.283 158 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.283 158 G C 0.062 174.931 174.900 -0.052 0.000 1.177 158 G CA 0.453 45.547 45.100 -0.010 0.000 0.978 158 G HN 0.852 nan 8.290 nan 0.000 0.554 159 I N 2.205 122.770 120.570 -0.008 0.000 2.662 159 I HA 0.105 4.275 4.170 -0.000 0.000 0.285 159 I C 1.764 177.787 176.117 -0.157 0.000 1.161 159 I CA 0.075 61.377 61.300 0.002 0.000 1.415 159 I CB 0.466 38.576 38.000 0.182 0.000 1.385 159 I HN 0.425 nan 8.210 nan 0.000 0.552 160 L N 6.289 127.362 121.223 -0.250 0.000 2.253 160 L HA 0.422 4.762 4.340 -0.000 0.000 0.205 160 L C 0.839 177.503 176.870 -0.344 0.000 1.078 160 L CA 0.241 54.846 54.840 -0.391 0.000 0.805 160 L CB -0.138 41.613 42.059 -0.513 0.000 0.963 160 L HN 0.799 nan 8.230 nan 0.000 0.459 161 A N -0.891 121.760 122.820 -0.281 0.000 2.583 161 A HA 0.545 4.865 4.320 -0.000 0.000 0.292 161 A C -1.473 176.058 177.584 -0.090 0.000 1.045 161 A CA -0.669 51.144 52.037 -0.373 0.000 0.672 161 A CB 0.809 19.365 19.000 -0.740 0.000 1.283 161 A HN 0.324 nan 8.150 nan 0.000 0.419 162 H N -0.615 118.481 119.070 0.043 0.000 2.985 162 H HA 0.906 5.462 4.556 -0.000 0.000 0.360 162 H C -0.665 174.557 175.328 -0.177 0.000 1.221 162 H CA -0.733 55.279 56.048 -0.060 0.000 1.121 162 H CB 1.951 31.660 29.762 -0.088 0.000 1.854 162 H HN 1.628 nan 8.280 nan 0.000 0.551 163 A N 1.573 124.371 122.820 -0.036 0.000 2.549 163 A HA 0.548 4.868 4.320 -0.000 0.000 0.297 163 A C -1.815 175.642 177.584 -0.211 0.000 1.061 163 A CA -0.742 51.283 52.037 -0.020 0.000 0.690 163 A CB 1.408 20.483 19.000 0.124 0.000 1.287 163 A HN 0.427 nan 8.150 nan 0.000 0.402 164 F N 1.231 121.160 119.950 -0.035 0.000 2.385 164 F HA 0.409 4.936 4.527 -0.000 0.000 0.336 164 F C 1.198 176.975 175.800 -0.038 0.000 1.100 164 F CA 0.136 58.099 58.000 -0.061 0.000 1.116 164 F CB 1.154 40.127 39.000 -0.045 0.000 1.166 164 F HN 0.628 nan 8.300 nan 0.000 0.511 165 Q N 2.861 122.690 119.800 0.049 0.000 2.524 165 Q HA 0.140 4.480 4.340 -0.000 0.000 0.246 165 Q C -2.279 173.645 176.000 -0.127 0.000 1.063 165 Q CA -1.697 54.078 55.803 -0.046 0.000 0.945 165 Q CB -0.236 28.443 28.738 -0.099 0.000 1.292 165 Q HN 0.273 nan 8.270 nan 0.000 0.518 166 P HA 0.004 nan 4.420 nan 0.000 0.262 166 P C -0.548 176.319 177.300 -0.722 0.000 1.182 166 P CA 0.744 63.250 63.100 -0.989 0.000 0.761 166 P CB 0.415 31.343 31.700 -1.287 0.000 0.795 167 G N 1.190 109.554 108.800 -0.727 0.000 2.328 167 G HA2 0.348 4.308 3.960 -0.000 0.000 0.295 167 G HA3 0.348 4.308 3.960 -0.000 0.000 0.295 167 G C -1.730 173.128 174.900 -0.071 0.000 1.413 167 G CA -0.566 44.355 45.100 -0.299 0.000 0.817 167 G HN 0.408 nan 8.290 nan 0.000 0.546 168 Q N -0.282 119.521 119.800 0.004 0.000 2.382 168 Q HA 0.582 4.922 4.340 -0.000 0.000 0.229 168 Q C 1.346 177.373 176.000 0.046 0.000 1.006 168 Q CA 1.960 57.809 55.803 0.076 0.000 0.916 168 Q CB 0.761 29.530 28.738 0.051 0.000 1.235 168 Q HN 2.424 nan 8.270 nan 0.000 0.512 169 G N 1.850 110.684 108.800 0.057 0.000 2.583 169 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.292 169 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.292 169 G C 0.734 175.627 174.900 -0.011 0.000 1.203 169 G CA 0.210 45.319 45.100 0.015 0.000 0.987 169 G HN 0.870 nan 8.290 nan 0.000 0.554 170 I N 3.639 124.135 120.570 -0.122 0.000 2.657 170 I HA 0.190 4.360 4.170 -0.000 0.000 0.261 170 I C 2.167 178.118 176.117 -0.278 0.000 1.212 170 I CA 1.696 62.801 61.300 -0.326 0.000 1.453 170 I CB -0.866 36.760 38.000 -0.624 0.000 1.092 170 I HN 1.025 nan 8.210 nan 0.000 0.452 171 G N -0.139 108.617 108.800 -0.074 0.000 2.321 171 G HA2 0.318 4.278 3.960 -0.000 0.000 0.237 171 G HA3 0.318 4.278 3.960 -0.000 0.000 0.237 171 G C 1.143 176.174 174.900 0.218 0.000 1.282 171 G CA 0.090 45.219 45.100 0.049 0.000 0.886 171 G HN 0.899 nan 8.290 nan 0.000 0.528 172 G N 2.145 111.118 108.800 0.287 0.000 2.245 172 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.264 172 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.264 172 G C 0.325 175.465 174.900 0.399 0.000 0.985 172 G CA 0.589 45.979 45.100 0.484 0.000 0.625 172 G HN 0.822 nan 8.290 nan 0.000 0.536 173 D N 0.945 121.529 120.400 0.306 0.000 2.362 173 D HA 0.586 5.226 4.640 -0.000 0.000 0.242 173 D C 0.513 176.965 176.300 0.255 0.000 1.132 173 D CA 1.047 55.200 54.000 0.254 0.000 0.907 173 D CB 1.275 42.163 40.800 0.146 0.000 1.195 173 D HN 0.869 nan 8.370 nan 0.000 0.429 174 A N 2.022 124.971 122.820 0.216 0.000 2.319 174 A HA 0.483 4.803 4.320 -0.000 0.000 0.310 174 A C -1.041 176.600 177.584 0.096 0.000 1.152 174 A CA -0.658 51.447 52.037 0.112 0.000 0.783 174 A CB 0.529 19.688 19.000 0.265 0.000 1.184 174 A HN 0.660 nan 8.150 nan 0.000 0.474 175 H N 0.928 120.021 119.070 0.038 0.000 2.469 175 H HA 0.576 5.132 4.556 -0.000 0.000 0.342 175 H C -1.396 173.713 175.328 -0.365 0.000 1.115 175 H CA -0.474 55.574 56.048 0.000 0.000 1.204 175 H CB 1.663 31.583 29.762 0.262 0.000 1.492 175 H HN 0.573 nan 8.280 nan 0.000 0.499 176 F N 0.817 120.611 119.950 -0.261 0.000 2.469 176 F HA 0.097 4.624 4.527 -0.000 0.000 0.332 176 F C 0.542 176.051 175.800 -0.484 0.000 1.103 176 F CA -1.037 56.657 58.000 -0.510 0.000 0.979 176 F CB 1.140 39.505 39.000 -1.059 0.000 1.137 176 F HN 0.521 nan 8.300 nan 0.000 0.463 177 D N 2.335 122.386 120.400 -0.582 0.000 2.349 177 D HA 0.145 4.785 4.640 -0.000 0.000 0.266 177 D C 0.981 177.405 176.300 0.208 0.000 1.293 177 D CA 0.266 53.890 54.000 -0.627 0.000 0.926 177 D CB 1.306 41.667 40.800 -0.732 0.000 1.090 177 D HN 0.696 nan 8.370 nan 0.000 0.502 178 A N 4.307 127.287 122.820 0.266 0.000 2.125 178 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 178 A C 1.721 179.461 177.584 0.259 0.000 1.156 178 A CA 1.008 53.281 52.037 0.392 0.000 0.671 178 A CB -0.156 19.030 19.000 0.309 0.000 0.794 178 A HN 0.685 nan 8.150 nan 0.000 0.459 179 E N 0.152 120.434 120.200 0.136 0.000 2.502 179 E HA -0.012 4.338 4.350 -0.000 0.000 0.194 179 E C -0.122 176.442 176.600 -0.059 0.000 1.062 179 E CA -0.073 56.357 56.400 0.050 0.000 0.867 179 E CB 0.174 29.903 29.700 0.048 0.000 0.888 179 E HN 0.599 nan 8.360 nan 0.000 0.510 180 E N 0.887 120.978 120.200 -0.181 0.000 2.345 180 E HA 0.122 4.472 4.350 -0.000 0.000 0.259 180 E C -0.178 176.123 176.600 -0.499 0.000 1.117 180 E CA -0.009 56.106 56.400 -0.476 0.000 0.913 180 E CB 0.852 29.890 29.700 -1.102 0.000 1.057 180 E HN -0.182 nan 8.360 nan 0.000 0.432 181 T N 1.854 116.162 114.554 -0.410 0.000 2.723 181 T HA 0.216 4.566 4.350 -0.000 0.000 0.297 181 T C -0.567 173.946 174.700 -0.311 0.000 0.925 181 T CA -0.253 61.696 62.100 -0.251 0.000 1.030 181 T CB -0.120 68.641 68.868 -0.177 0.000 0.905 181 T HN 0.196 nan 8.240 nan 0.000 0.502 182 W N 2.789 124.126 121.300 0.062 0.000 2.433 182 W HA 0.518 5.178 4.660 -0.000 0.000 0.315 182 W C 0.839 177.386 176.519 0.047 0.000 1.087 182 W CA -0.793 56.599 57.345 0.078 0.000 1.205 182 W CB 1.272 30.781 29.460 0.083 0.000 1.288 182 W HN 0.648 nan 8.180 nan 0.000 0.504 183 T N -1.383 113.366 114.554 0.325 0.000 2.831 183 T HA 0.401 4.751 4.350 -0.000 0.000 0.287 183 T C -0.125 174.702 174.700 0.211 0.000 1.070 183 T CA -1.036 61.179 62.100 0.192 0.000 1.010 183 T CB 1.472 70.402 68.868 0.102 0.000 1.264 183 T HN 0.591 nan 8.240 nan 0.000 0.532 184 N N -0.598 118.191 118.700 0.149 0.000 2.365 184 N HA 0.277 5.017 4.740 -0.000 0.000 0.257 184 N C 0.228 175.821 175.510 0.139 0.000 1.287 184 N CA -0.669 52.475 53.050 0.157 0.000 0.882 184 N CB 0.827 39.380 38.487 0.110 0.000 1.250 184 N HN 0.823 nan 8.380 nan 0.000 0.507 185 T N -2.924 111.697 114.554 0.112 0.000 2.718 185 T HA 0.287 4.637 4.350 -0.000 0.000 0.267 185 T C 1.234 175.867 174.700 -0.112 0.000 0.957 185 T CA -0.094 62.024 62.100 0.030 0.000 1.025 185 T CB 1.014 69.862 68.868 -0.032 0.000 1.355 185 T HN 0.040 nan 8.240 nan 0.000 0.572 186 S N -0.397 115.057 115.700 -0.409 0.000 2.527 186 S HA 0.382 4.852 4.470 -0.000 0.000 0.222 186 S C 1.127 175.353 174.600 -0.623 0.000 0.985 186 S CA -0.145 57.360 58.200 -1.158 0.000 0.921 186 S CB -0.852 61.773 63.200 -0.958 0.000 0.772 186 S HN 1.089 nan 8.310 nan 0.000 0.529 187 A N 2.256 124.898 122.820 -0.297 0.000 2.445 187 A HA 0.444 4.763 4.320 -0.000 0.000 0.242 187 A C 0.059 177.534 177.584 -0.181 0.000 1.075 187 A CA -0.568 51.345 52.037 -0.207 0.000 0.777 187 A CB -0.099 18.814 19.000 -0.146 0.000 1.013 187 A HN 0.371 nan 8.150 nan 0.000 0.493 188 N N 0.974 119.506 118.700 -0.280 0.000 2.452 188 N HA 0.376 5.116 4.740 -0.000 0.000 0.266 188 N C -0.900 174.285 175.510 -0.542 0.000 1.175 188 N CA 0.653 53.365 53.050 -0.563 0.000 0.945 188 N CB 0.025 37.952 38.487 -0.932 0.000 1.063 188 N HN 0.572 nan 8.380 nan 0.000 0.472 189 Y N -0.013 120.131 120.300 -0.261 0.000 2.654 189 Y HA 0.397 4.947 4.550 -0.000 0.000 0.327 189 Y C 0.853 176.817 175.900 0.107 0.000 1.122 189 Y CA -1.021 56.934 58.100 -0.241 0.000 1.227 189 Y CB 1.118 39.218 38.460 -0.600 0.000 1.370 189 Y HN 0.367 nan 8.280 nan 0.000 0.528 190 N N 1.532 120.533 118.700 0.503 0.000 2.446 190 N HA 0.081 4.821 4.740 -0.000 0.000 0.265 190 N C 0.257 176.068 175.510 0.503 0.000 0.975 190 N CA -0.164 53.189 53.050 0.506 0.000 0.928 190 N CB 1.526 40.381 38.487 0.614 0.000 1.160 190 N HN 0.732 nan 8.380 nan 0.000 0.495 191 L N 5.851 127.341 121.223 0.446 0.000 2.042 191 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 191 L C 1.792 178.715 176.870 0.090 0.000 1.076 191 L CA 1.775 56.752 54.840 0.228 0.000 0.749 191 L CB -0.965 41.123 42.059 0.047 0.000 0.893 191 L HN 0.657 nan 8.230 nan 0.000 0.432 192 F N -0.358 119.608 119.950 0.028 0.000 2.102 192 F HA -0.213 4.314 4.527 0.000 0.000 0.298 192 F C 2.005 177.757 175.800 -0.079 0.000 1.105 192 F CA 1.904 59.872 58.000 -0.052 0.000 1.239 192 F CB -0.534 38.445 39.000 -0.035 0.000 0.991 192 F HN 0.072 nan 8.300 nan 0.000 0.474 193 L N -0.340 120.685 121.223 -0.330 0.000 2.046 193 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 193 L C 2.397 179.151 176.870 -0.193 0.000 1.077 193 L CA 1.138 55.704 54.840 -0.456 0.000 0.747 193 L CB -0.805 41.184 42.059 -0.117 0.000 0.896 193 L HN 0.068 nan 8.230 nan 0.000 0.432 194 V N -0.169 119.782 119.914 0.061 0.000 2.358 194 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 194 V C 2.722 178.789 176.094 -0.044 0.000 1.047 194 V CA 1.670 64.032 62.300 0.105 0.000 1.035 194 V CB -0.896 31.099 31.823 0.288 0.000 0.658 194 V HN 0.464 nan 8.190 nan 0.000 0.452 195 A N 0.262 122.982 122.820 -0.167 0.000 1.902 195 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 195 A C 2.461 179.523 177.584 -0.870 0.000 1.181 195 A CA 2.121 53.829 52.037 -0.548 0.000 0.623 195 A CB -0.869 17.734 19.000 -0.661 0.000 0.818 195 A HN 0.567 nan 8.150 nan 0.000 0.443 196 A N -0.868 121.606 122.820 -0.576 0.000 1.908 196 A HA -0.245 4.074 4.320 -0.000 0.000 0.218 196 A C 2.017 179.608 177.584 0.013 0.000 1.181 196 A CA 2.253 54.102 52.037 -0.314 0.000 0.627 196 A CB -0.954 17.687 19.000 -0.599 0.000 0.818 196 A HN 0.830 nan 8.150 nan 0.000 0.445 197 H N -0.656 118.316 119.070 -0.163 0.000 2.321 197 H HA -0.099 4.457 4.556 -0.000 0.000 0.300 197 H C 2.035 177.239 175.328 -0.206 0.000 1.087 197 H CA 1.787 57.784 56.048 -0.084 0.000 1.319 197 H CB 0.071 29.799 29.762 -0.056 0.000 1.379 197 H HN 0.354 nan 8.280 nan 0.000 0.501 198 E N 0.291 120.438 120.200 -0.088 0.000 2.085 198 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 198 E C 2.087 178.661 176.600 -0.042 0.000 0.994 198 E CA 0.794 57.135 56.400 -0.099 0.000 0.801 198 E CB -0.478 29.035 29.700 -0.311 0.000 0.743 198 E HN 0.507 nan 8.360 nan 0.000 0.453 199 F N 0.625 120.481 119.950 -0.156 0.000 2.216 199 F HA -0.026 4.501 4.527 -0.000 0.000 0.300 199 F C 2.433 177.934 175.800 -0.498 0.000 1.085 199 F CA 0.929 58.755 58.000 -0.291 0.000 1.326 199 F CB -1.498 37.228 39.000 -0.458 0.000 1.027 199 F HN 0.081 nan 8.300 nan 0.000 0.497 200 G N -0.644 107.888 108.800 -0.447 0.000 2.440 200 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 200 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 200 G C 1.622 176.266 174.900 -0.427 0.000 1.154 200 G CA 0.982 45.578 45.100 -0.841 0.000 0.767 200 G HN 0.333 nan 8.290 nan 0.000 0.552 201 H N 0.870 119.802 119.070 -0.231 0.000 2.326 201 H HA 0.009 4.565 4.556 0.000 0.000 0.301 201 H C 3.041 178.339 175.328 -0.051 0.000 1.081 201 H CA 1.371 57.322 56.048 -0.161 0.000 1.334 201 H CB -0.587 29.085 29.762 -0.149 0.000 1.385 201 H HN 0.278 nan 8.280 nan 0.000 0.504 202 S N 0.620 116.429 115.700 0.182 0.000 2.419 202 S HA -0.082 4.388 4.470 -0.000 0.000 0.235 202 S C 2.184 177.005 174.600 0.369 0.000 1.019 202 S CA 0.725 59.098 58.200 0.288 0.000 0.982 202 S CB -0.196 63.217 63.200 0.354 0.000 0.789 202 S HN 0.287 nan 8.310 nan 0.000 0.490 203 L N 0.135 121.485 121.223 0.211 0.000 2.591 203 L HA 0.247 4.587 4.340 -0.000 0.000 0.228 203 L C 1.694 178.684 176.870 0.200 0.000 1.133 203 L CA 0.452 55.477 54.840 0.309 0.000 0.880 203 L CB -0.247 41.876 42.059 0.106 0.000 1.033 203 L HN 0.506 nan 8.230 nan 0.000 0.450 204 G N 0.001 108.825 108.800 0.040 0.000 2.184 204 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.206 204 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.206 204 G C 0.067 174.937 174.900 -0.051 0.000 0.995 204 G CA -0.552 44.528 45.100 -0.034 0.000 0.651 204 G HN 0.135 nan 8.290 nan 0.000 0.511 205 L N 0.912 122.097 121.223 -0.064 0.000 2.375 205 L HA 0.758 5.098 4.340 -0.000 0.000 0.271 205 L C 0.953 177.823 176.870 -0.001 0.000 1.107 205 L CA -0.178 54.623 54.840 -0.064 0.000 0.806 205 L CB 1.494 43.475 42.059 -0.131 0.000 1.146 205 L HN 0.328 nan 8.230 nan 0.000 0.447 206 A N 1.368 124.184 122.820 -0.007 0.000 2.352 206 A HA 0.496 4.816 4.320 -0.000 0.000 0.299 206 A C -0.552 177.039 177.584 0.011 0.000 1.160 206 A CA -0.554 51.476 52.037 -0.012 0.000 0.933 206 A CB 0.258 19.236 19.000 -0.037 0.000 1.387 206 A HN 0.769 nan 8.150 nan 0.000 0.487 207 H N -0.260 118.891 119.070 0.135 0.000 2.852 207 H HA 0.316 4.872 4.556 -0.000 0.000 0.362 207 H C 0.478 175.854 175.328 0.079 0.000 1.122 207 H CA 1.032 57.143 56.048 0.105 0.000 1.419 207 H CB 0.678 30.496 29.762 0.093 0.000 1.401 207 H HN 0.550 nan 8.280 nan 0.000 0.609 208 S N 0.295 116.154 115.700 0.265 0.000 2.608 208 S HA 0.131 4.601 4.470 -0.000 0.000 0.291 208 S C 1.075 175.818 174.600 0.239 0.000 1.146 208 S CA -0.342 57.986 58.200 0.213 0.000 1.043 208 S CB 0.949 64.280 63.200 0.219 0.000 1.037 208 S HN 0.734 nan 8.310 nan 0.000 0.520 209 S N 1.801 117.625 115.700 0.207 0.000 2.528 209 S HA 0.076 4.546 4.470 -0.000 0.000 0.219 209 S C 0.335 175.124 174.600 0.316 0.000 0.985 209 S CA -0.089 58.254 58.200 0.238 0.000 0.914 209 S CB -0.283 63.002 63.200 0.142 0.000 0.776 209 S HN 0.752 nan 8.310 nan 0.000 0.526 210 D N 3.858 124.395 120.400 0.228 0.000 2.358 210 D HA 0.174 4.814 4.640 -0.000 0.000 0.258 210 D C -1.298 174.981 176.300 -0.036 0.000 1.223 210 D CA -2.094 51.962 54.000 0.094 0.000 0.886 210 D CB 1.511 42.351 40.800 0.067 0.000 1.120 210 D HN 0.092 nan 8.370 nan 0.000 0.482 211 P HA -0.052 nan 4.420 nan 0.000 0.225 211 P C 1.017 178.017 177.300 -0.499 0.000 1.148 211 P CA 0.609 63.141 63.100 -0.946 0.000 0.779 211 P CB 0.299 31.603 31.700 -0.659 0.000 0.780 212 G N -0.571 108.096 108.800 -0.223 0.000 2.939 212 G HA2 0.295 4.255 3.960 -0.000 0.000 0.210 212 G HA3 0.295 4.255 3.960 -0.000 0.000 0.210 212 G C 0.688 175.563 174.900 -0.041 0.000 1.160 212 G CA 0.251 45.279 45.100 -0.120 0.000 0.770 212 G HN 0.445 nan 8.290 nan 0.000 0.543 213 A N 0.119 122.944 122.820 0.008 0.000 2.407 213 A HA 0.508 4.828 4.320 -0.000 0.000 0.248 213 A C 1.323 178.997 177.584 0.149 0.000 1.082 213 A CA -0.462 51.629 52.037 0.091 0.000 0.785 213 A CB 0.708 19.793 19.000 0.142 0.000 1.020 213 A HN 0.356 nan 8.150 nan 0.000 0.489 214 L N 1.803 123.119 121.223 0.155 0.000 2.141 214 L HA -0.052 4.288 4.340 -0.000 0.000 0.209 214 L C 1.645 178.699 176.870 0.306 0.000 1.094 214 L CA 1.786 56.740 54.840 0.190 0.000 0.763 214 L CB -0.353 41.789 42.059 0.139 0.000 0.908 214 L HN 0.643 nan 8.230 nan 0.000 0.437 215 M N -0.878 118.867 119.600 0.241 0.000 2.682 215 M HA 0.024 4.504 4.480 -0.000 0.000 0.235 215 M C -0.068 176.473 176.300 0.402 0.000 1.114 215 M CA -0.278 55.132 55.300 0.183 0.000 1.053 215 M CB -1.685 30.966 32.600 0.086 0.000 1.599 215 M HN 0.177 nan 8.290 nan 0.000 0.520 216 Y N 2.167 122.605 120.300 0.230 0.000 2.597 216 Y HA 0.063 4.613 4.550 0.000 0.000 0.336 216 Y C -1.400 174.548 175.900 0.079 0.000 1.216 216 Y CA -1.290 56.886 58.100 0.128 0.000 1.463 216 Y CB 0.418 38.917 38.460 0.064 0.000 1.303 216 Y HN 0.074 nan 8.280 nan 0.000 0.576 217 P HA -0.137 nan 4.420 nan 0.000 0.218 217 P C -0.927 176.131 177.300 -0.404 0.000 1.148 217 P CA 1.670 64.283 63.100 -0.812 0.000 0.822 217 P CB 0.206 31.368 31.700 -0.897 0.000 0.784 218 N N -1.781 116.769 118.700 -0.251 0.000 2.405 218 N HA 0.220 4.960 4.740 -0.000 0.000 0.299 218 N C -0.784 174.808 175.510 0.136 0.000 1.075 218 N CA -0.861 52.181 53.050 -0.013 0.000 0.884 218 N CB 0.705 39.225 38.487 0.054 0.000 1.194 218 N HN -0.060 nan 8.380 nan 0.000 0.491 219 Y N 2.073 122.377 120.300 0.007 0.000 2.610 219 Y HA 0.306 4.856 4.550 -0.000 0.000 0.332 219 Y C -0.519 175.459 175.900 0.130 0.000 1.201 219 Y CA -0.331 57.805 58.100 0.060 0.000 1.465 219 Y CB 0.308 38.819 38.460 0.085 0.000 1.283 219 Y HN 0.545 nan 8.280 nan 0.000 0.563 220 A N 6.967 129.435 122.820 -0.587 0.000 2.488 220 A HA 0.454 4.774 4.320 -0.000 0.000 0.298 220 A C -1.768 175.465 177.584 -0.584 0.000 1.044 220 A CA -0.730 51.066 52.037 -0.401 0.000 0.693 220 A CB 0.399 19.316 19.000 -0.138 0.000 1.272 220 A HN 0.748 nan 8.150 nan 0.000 0.402 221 F N 1.786 121.458 119.950 -0.463 0.000 2.429 221 F HA 0.707 5.234 4.527 -0.000 0.000 0.348 221 F C 0.439 176.171 175.800 -0.113 0.000 1.109 221 F CA 0.487 58.335 58.000 -0.254 0.000 1.232 221 F CB 0.737 39.705 39.000 -0.052 0.000 1.157 221 F HN 0.626 nan 8.300 nan 0.000 0.564 222 R N 2.962 122.814 120.500 -1.080 0.000 2.651 222 R HA 0.255 4.595 4.340 -0.000 0.000 0.278 222 R C -1.177 174.541 176.300 -0.970 0.000 1.010 222 R CA -0.939 54.759 56.100 -0.670 0.000 0.896 222 R CB 1.355 31.532 30.300 -0.206 0.000 1.211 222 R HN 0.492 nan 8.270 nan 0.000 0.456 223 E N 1.174 121.115 120.200 -0.432 0.000 2.652 223 E HA -0.068 4.282 4.350 -0.000 0.000 0.255 223 E C 0.533 177.106 176.600 -0.046 0.000 0.952 223 E CA 0.775 57.070 56.400 -0.176 0.000 0.947 223 E CB 0.604 30.311 29.700 0.011 0.000 0.912 223 E HN 0.782 nan 8.360 nan 0.000 0.489 224 T N -1.639 112.919 114.554 0.008 0.000 3.037 224 T HA -0.090 4.260 4.350 -0.000 0.000 0.251 224 T C 1.757 176.466 174.700 0.014 0.000 1.079 224 T CA 0.502 62.648 62.100 0.076 0.000 1.067 224 T CB -0.005 68.916 68.868 0.087 0.000 0.948 224 T HN 0.344 nan 8.240 nan 0.000 0.496 225 S N 3.033 118.751 115.700 0.031 0.000 2.400 225 S HA -0.200 4.270 4.470 -0.000 0.000 0.234 225 S C 1.161 175.753 174.600 -0.014 0.000 1.049 225 S CA 1.325 59.526 58.200 0.002 0.000 1.039 225 S CB -0.566 62.650 63.200 0.027 0.000 0.856 225 S HN 0.631 nan 8.310 nan 0.000 0.465 226 N N -0.437 118.273 118.700 0.017 0.000 2.604 226 N HA 0.163 4.903 4.740 -0.000 0.000 0.284 226 N C -1.302 174.231 175.510 0.039 0.000 1.716 226 N CA -0.302 52.753 53.050 0.010 0.000 0.859 226 N CB 0.479 38.964 38.487 -0.004 0.000 1.403 226 N HN 0.455 nan 8.380 nan 0.000 0.501 227 Y N 2.036 122.316 120.300 -0.034 0.000 2.597 227 Y HA 0.058 4.608 4.550 -0.000 0.000 0.336 227 Y C 0.228 176.137 175.900 0.016 0.000 1.216 227 Y CA 0.827 58.939 58.100 0.019 0.000 1.463 227 Y CB 0.562 39.121 38.460 0.165 0.000 1.303 227 Y HN 0.002 nan 8.280 nan 0.000 0.576 228 S N 5.468 120.787 115.700 -0.635 0.000 2.568 228 S HA 0.395 4.865 4.470 -0.000 0.000 0.293 228 S C -1.405 172.769 174.600 -0.709 0.000 1.089 228 S CA -0.944 57.000 58.200 -0.427 0.000 0.945 228 S CB 1.718 64.754 63.200 -0.273 0.000 1.077 228 S HN 0.637 nan 8.310 nan 0.000 0.485 229 L N 2.955 123.959 121.223 -0.365 0.000 2.455 229 L HA 0.334 4.674 4.340 -0.000 0.000 0.272 229 L C -2.375 174.340 176.870 -0.259 0.000 1.174 229 L CA -1.289 53.364 54.840 -0.312 0.000 0.869 229 L CB -0.457 41.421 42.059 -0.301 0.000 1.130 229 L HN 0.388 nan 8.230 nan 0.000 0.474 230 P HA 0.081 nan 4.420 nan 0.000 0.272 230 P C -0.036 177.224 177.300 -0.066 0.000 1.230 230 P CA -0.293 62.732 63.100 -0.124 0.000 0.788 230 P CB 0.552 32.215 31.700 -0.060 0.000 0.949 231 Q N 1.249 121.021 119.800 -0.047 0.000 2.181 231 Q HA -0.227 4.113 4.340 -0.000 0.000 0.205 231 Q C 1.486 177.497 176.000 0.019 0.000 0.980 231 Q CA 1.909 57.703 55.803 -0.015 0.000 0.862 231 Q CB -0.828 27.902 28.738 -0.015 0.000 0.905 231 Q HN 0.475 nan 8.270 nan 0.000 0.429 232 D N -0.507 119.909 120.400 0.026 0.000 2.144 232 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 232 D C 1.017 177.373 176.300 0.093 0.000 0.984 232 D CA 1.477 55.511 54.000 0.057 0.000 0.834 232 D CB 0.003 40.841 40.800 0.063 0.000 0.955 232 D HN 0.320 nan 8.370 nan 0.000 0.465 233 D N -0.202 120.258 120.400 0.099 0.000 2.149 233 D HA -0.092 4.548 4.640 -0.000 0.000 0.201 233 D C 2.293 178.725 176.300 0.220 0.000 0.972 233 D CA 0.493 54.604 54.000 0.185 0.000 0.835 233 D CB 0.063 40.949 40.800 0.143 0.000 0.966 233 D HN 0.380 nan 8.370 nan 0.000 0.476 234 I N 1.793 122.433 120.570 0.117 0.000 2.179 234 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 234 I C 1.950 178.151 176.117 0.140 0.000 1.088 234 I CA 1.106 62.480 61.300 0.124 0.000 1.357 234 I CB -0.182 37.851 38.000 0.055 0.000 1.051 234 I HN -0.156 nan 8.210 nan 0.000 0.409 235 D N 1.001 121.463 120.400 0.104 0.000 2.158 235 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 235 D C 2.132 178.497 176.300 0.108 0.000 0.995 235 D CA 1.620 55.674 54.000 0.090 0.000 0.846 235 D CB -0.694 40.147 40.800 0.068 0.000 0.941 235 D HN 0.448 nan 8.370 nan 0.000 0.456 236 G N 1.308 110.192 108.800 0.139 0.000 2.480 236 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 236 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 236 G C 1.654 176.647 174.900 0.155 0.000 1.200 236 G CA 1.343 46.527 45.100 0.140 0.000 0.782 236 G HN 0.354 nan 8.290 nan 0.000 0.554 237 I N -0.600 120.129 120.570 0.265 0.000 2.439 237 I HA -0.031 4.139 4.170 -0.000 0.000 0.251 237 I C 2.516 178.793 176.117 0.267 0.000 1.139 237 I CA 0.908 62.400 61.300 0.320 0.000 1.438 237 I CB -0.560 37.736 38.000 0.493 0.000 1.085 237 I HN 0.037 nan 8.210 nan 0.000 0.427 238 Q N 1.376 121.301 119.800 0.208 0.000 2.167 238 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 238 Q C 2.483 178.541 176.000 0.097 0.000 0.970 238 Q CA 1.729 57.626 55.803 0.157 0.000 0.855 238 Q CB -0.293 28.518 28.738 0.122 0.000 0.911 238 Q HN 0.688 nan 8.270 nan 0.000 0.438 239 A N 0.302 123.162 122.820 0.066 0.000 2.015 239 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 239 A C 1.979 179.536 177.584 -0.044 0.000 1.163 239 A CA 0.772 52.819 52.037 0.017 0.000 0.646 239 A CB -0.300 18.709 19.000 0.014 0.000 0.806 239 A HN 0.272 nan 8.150 nan 0.000 0.448 240 I N -2.750 117.762 120.570 -0.096 0.000 2.429 240 I HA -0.036 4.134 4.170 -0.000 0.000 0.247 240 I C 2.043 177.883 176.117 -0.463 0.000 1.099 240 I CA 0.792 61.891 61.300 -0.335 0.000 1.422 240 I CB -0.197 37.476 38.000 -0.545 0.000 1.112 240 I HN 0.332 nan 8.210 nan 0.000 0.430 241 Y N 0.469 120.810 120.300 0.068 0.000 2.737 241 Y HA 0.611 5.161 4.550 -0.000 0.000 0.190 241 Y C 1.085 177.021 175.900 0.060 0.000 0.946 241 Y CA 0.257 58.398 58.100 0.069 0.000 1.347 241 Y CB -0.721 37.793 38.460 0.091 0.000 1.071 241 Y HN 0.048 nan 8.280 nan 0.000 0.460 242 G N 0.000 108.961 108.800 0.268 0.000 5.446 242 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 242 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 242 G CA 0.000 45.194 45.100 0.156 0.000 0.502 242 G HN 0.000 nan 8.290 nan 0.000 0.925