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 1ekg_1_A DATA FIRST_RESID 90 DATA SEQUENCE LDETTYERLA EETLDSLAEF FEDLADKPYT FEDYDVSFGS GVLTVKLGGD DATA SEQUENCE LGTYVINKQT PNKQIWLSSP SSGPKRYDWT GKNWVYSHDG VSLHELLAAE DATA SEQUENCE LTKALKTKLD LSSLAYSGK 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 90 L HA 0.000 nan 4.340 nan 0.000 0.249 90 L C 0.000 176.901 176.870 0.052 0.000 1.165 90 L CA 0.000 54.873 54.840 0.055 0.000 0.813 90 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 91 D N -0.400 120.022 120.400 0.037 0.000 2.411 91 D HA 0.136 4.786 4.640 0.016 0.000 0.251 91 D C 0.897 177.237 176.300 0.066 0.000 1.201 91 D CA -0.016 54.007 54.000 0.038 0.000 0.996 91 D CB 0.845 41.660 40.800 0.025 0.000 1.101 91 D HN 0.753 nan 8.370 nan 0.000 0.504 92 E N -0.605 119.632 120.200 0.062 0.000 2.150 92 E HA -0.187 4.172 4.350 0.016 0.000 0.193 92 E C 1.216 177.889 176.600 0.121 0.000 0.985 92 E CA 1.148 57.613 56.400 0.108 0.000 0.814 92 E CB -0.449 29.289 29.700 0.062 0.000 0.752 92 E HN 0.421 nan 8.360 nan 0.000 0.466 93 T N 0.538 115.125 114.554 0.055 0.000 2.777 93 T HA -0.117 4.243 4.350 0.016 0.000 0.266 93 T C 1.871 176.565 174.700 -0.009 0.000 1.040 93 T CA 1.857 63.970 62.100 0.022 0.000 1.141 93 T CB -0.437 68.435 68.868 0.007 0.000 0.868 93 T HN 0.299 nan 8.240 nan 0.000 0.444 94 T N 1.114 115.658 114.554 -0.017 0.000 2.777 94 T HA -0.088 4.272 4.350 0.016 0.000 0.266 94 T C 1.640 176.252 174.700 -0.147 0.000 1.040 94 T CA 1.226 63.272 62.100 -0.090 0.000 1.141 94 T CB -0.534 68.275 68.868 -0.098 0.000 0.868 94 T HN 0.496 nan 8.240 nan 0.000 0.444 95 Y N 2.390 122.614 120.300 -0.127 0.000 2.114 95 Y HA -0.196 4.362 4.550 0.013 0.000 0.282 95 Y C 2.320 178.197 175.900 -0.038 0.000 1.165 95 Y CA 1.547 59.600 58.100 -0.078 0.000 1.148 95 Y CB -0.392 38.071 38.460 0.005 0.000 0.972 95 Y HN 0.224 nan 8.280 nan 0.000 0.504 96 E N -0.100 119.946 120.200 -0.258 0.000 2.085 96 E HA -0.221 4.139 4.350 0.016 0.000 0.194 96 E C 2.251 178.685 176.600 -0.275 0.000 0.994 96 E CA 1.200 57.421 56.400 -0.299 0.000 0.801 96 E CB -0.142 29.531 29.700 -0.046 0.000 0.743 96 E HN 0.454 nan 8.360 nan 0.000 0.453 97 R N 0.693 121.076 120.500 -0.194 0.000 2.070 97 R HA -0.081 4.268 4.340 0.016 0.000 0.233 97 R C 2.588 178.780 176.300 -0.181 0.000 1.137 97 R CA 0.839 56.854 56.100 -0.142 0.000 0.945 97 R CB -1.042 29.195 30.300 -0.105 0.000 0.845 97 R HN 0.251 nan 8.270 nan 0.000 0.430 98 L N 0.339 121.375 121.223 -0.312 0.000 2.046 98 L HA -0.138 4.211 4.340 0.016 0.000 0.208 98 L C 2.672 179.448 176.870 -0.156 0.000 1.077 98 L CA 1.468 56.066 54.840 -0.403 0.000 0.747 98 L CB -0.722 40.871 42.059 -0.777 0.000 0.896 98 L HN 0.170 nan 8.230 nan 0.000 0.432 99 A N -0.313 122.328 122.820 -0.299 0.000 1.933 99 A HA -0.252 4.078 4.320 0.016 0.000 0.218 99 A C 2.267 179.725 177.584 -0.210 0.000 1.175 99 A CA 1.833 53.616 52.037 -0.422 0.000 0.628 99 A CB -0.478 18.034 19.000 -0.813 0.000 0.814 99 A HN 0.478 nan 8.150 nan 0.000 0.444 100 E N -0.389 119.724 120.200 -0.145 0.000 2.047 100 E HA -0.197 4.163 4.350 0.016 0.000 0.191 100 E C 1.852 178.497 176.600 0.076 0.000 0.987 100 E CA 1.169 57.563 56.400 -0.009 0.000 0.799 100 E CB -0.072 29.617 29.700 -0.019 0.000 0.752 100 E HN 0.541 nan 8.360 nan 0.000 0.449 101 E N -0.010 120.243 120.200 0.089 0.000 2.110 101 E HA -0.142 4.217 4.350 0.016 0.000 0.193 101 E C 2.176 178.915 176.600 0.232 0.000 0.988 101 E CA 1.432 57.945 56.400 0.187 0.000 0.804 101 E CB -0.361 29.522 29.700 0.306 0.000 0.745 101 E HN 0.302 nan 8.360 nan 0.000 0.458 102 T N 1.913 116.615 114.554 0.247 0.000 2.737 102 T HA -0.073 4.287 4.350 0.016 0.000 0.265 102 T C 2.162 176.915 174.700 0.089 0.000 1.038 102 T CA 0.813 63.073 62.100 0.266 0.000 1.144 102 T CB -0.211 68.792 68.868 0.226 0.000 0.866 102 T HN 0.086 nan 8.240 nan 0.000 0.434 103 L N 0.773 121.997 121.223 0.002 0.000 2.093 103 L HA -0.080 4.269 4.340 0.016 0.000 0.208 103 L C 2.462 179.214 176.870 -0.197 0.000 1.085 103 L CA 0.996 55.786 54.840 -0.083 0.000 0.755 103 L CB -0.567 41.523 42.059 0.052 0.000 0.904 103 L HN 0.139 nan 8.230 nan 0.000 0.435 104 D N -0.623 119.789 120.400 0.019 0.000 2.117 104 D HA -0.189 4.461 4.640 0.016 0.000 0.197 104 D C 2.387 178.682 176.300 -0.008 0.000 0.987 104 D CA 1.517 55.547 54.000 0.049 0.000 0.829 104 D CB -0.061 40.838 40.800 0.164 0.000 0.961 104 D HN 0.089 nan 8.370 nan 0.000 0.460 105 S N -0.489 115.236 115.700 0.042 0.000 2.368 105 S HA -0.058 4.422 4.470 0.016 0.000 0.225 105 S C 2.096 176.724 174.600 0.047 0.000 1.030 105 S CA 0.560 58.795 58.200 0.059 0.000 0.999 105 S CB -0.245 63.009 63.200 0.090 0.000 0.844 105 S HN 0.163 nan 8.310 nan 0.000 0.459 106 L N 0.962 122.192 121.223 0.012 0.000 2.046 106 L HA -0.070 4.280 4.340 0.016 0.000 0.208 106 L C 2.916 179.864 176.870 0.129 0.000 1.077 106 L CA 1.245 56.104 54.840 0.032 0.000 0.747 106 L CB -0.675 41.390 42.059 0.011 0.000 0.896 106 L HN 0.406 nan 8.230 nan 0.000 0.432 107 A N -0.308 122.448 122.820 -0.107 0.000 1.908 107 A HA -0.288 4.042 4.320 0.016 0.000 0.218 107 A C 2.252 179.864 177.584 0.047 0.000 1.181 107 A CA 2.037 53.982 52.037 -0.154 0.000 0.627 107 A CB -0.566 18.010 19.000 -0.707 0.000 0.818 107 A HN 0.500 nan 8.150 nan 0.000 0.445 108 E N -1.338 118.887 120.200 0.040 0.000 2.077 108 E HA -0.208 4.152 4.350 0.016 0.000 0.193 108 E C 1.786 178.430 176.600 0.074 0.000 0.989 108 E CA 1.352 57.792 56.400 0.068 0.000 0.800 108 E CB -0.281 29.458 29.700 0.066 0.000 0.746 108 E HN 0.602 nan 8.360 nan 0.000 0.452 109 F N 0.385 120.296 119.950 -0.065 0.000 2.069 109 F HA -0.200 4.338 4.527 0.017 0.000 0.298 109 F C 1.760 177.483 175.800 -0.128 0.000 1.113 109 F CA 1.699 59.610 58.000 -0.149 0.000 1.214 109 F CB -0.529 38.291 39.000 -0.300 0.000 0.978 109 F HN 0.020 nan 8.300 nan 0.000 0.474 110 F N 0.909 120.870 119.950 0.017 0.000 2.171 110 F HA -0.158 4.378 4.527 0.016 0.000 0.300 110 F C 2.420 178.240 175.800 0.034 0.000 1.090 110 F CA 1.633 59.636 58.000 0.004 0.000 1.293 110 F CB -0.553 38.511 39.000 0.107 0.000 1.013 110 F HN 0.043 nan 8.300 nan 0.000 0.486 111 E N 0.031 120.338 120.200 0.179 0.000 2.077 111 E HA -0.209 4.151 4.350 0.016 0.000 0.193 111 E C 1.538 178.162 176.600 0.041 0.000 0.989 111 E CA 1.333 57.811 56.400 0.131 0.000 0.800 111 E CB -0.180 29.574 29.700 0.090 0.000 0.746 111 E HN 0.327 nan 8.360 nan 0.000 0.452 112 D N 0.307 120.666 120.400 -0.067 0.000 2.310 112 D HA -0.100 4.550 4.640 0.016 0.000 0.212 112 D C 1.589 177.762 176.300 -0.213 0.000 0.965 112 D CA 0.471 54.392 54.000 -0.132 0.000 0.879 112 D CB 0.054 40.759 40.800 -0.158 0.000 0.921 112 D HN 0.056 nan 8.370 nan 0.000 0.510 113 L N 0.481 121.541 121.223 -0.273 0.000 2.240 113 L HA 0.066 4.416 4.340 0.016 0.000 0.211 113 L C 2.217 178.836 176.870 -0.419 0.000 1.106 113 L CA 0.609 55.225 54.840 -0.373 0.000 0.793 113 L CB -0.640 41.191 42.059 -0.381 0.000 0.927 113 L HN -0.071 nan 8.230 nan 0.000 0.446 114 A N -0.764 121.936 122.820 -0.201 0.000 1.986 114 A HA -0.234 4.096 4.320 0.016 0.000 0.220 114 A C 1.776 179.261 177.584 -0.165 0.000 1.171 114 A CA 2.104 54.074 52.037 -0.111 0.000 0.640 114 A CB -0.492 18.608 19.000 0.166 0.000 0.811 114 A HN 0.418 nan 8.150 nan 0.000 0.451 115 D N -0.320 119.974 120.400 -0.177 0.000 2.339 115 D HA 0.065 4.715 4.640 0.016 0.000 0.217 115 D C 0.187 176.333 176.300 -0.257 0.000 1.050 115 D CA 0.302 54.201 54.000 -0.168 0.000 0.856 115 D CB 0.111 40.842 40.800 -0.114 0.000 0.922 115 D HN 0.201 nan 8.370 nan 0.000 0.518 116 K N 1.620 121.771 120.400 -0.415 0.000 2.326 116 K HA 0.104 4.434 4.320 0.016 0.000 0.275 116 K C -1.472 174.764 176.600 -0.605 0.000 1.018 116 K CA -1.471 54.435 56.287 -0.636 0.000 0.962 116 K CB 0.619 32.395 32.500 -1.207 0.000 0.953 116 K HN -0.038 nan 8.250 nan 0.000 0.475 117 P HA -0.125 nan 4.420 nan 0.000 0.226 117 P C 0.591 177.752 177.300 -0.232 0.000 1.153 117 P CA 1.210 64.149 63.100 -0.268 0.000 0.777 117 P CB -0.032 31.587 31.700 -0.136 0.000 0.794 118 Y N -0.334 119.892 120.300 -0.124 0.000 2.466 118 Y HA 0.275 4.835 4.550 0.016 0.000 0.272 118 Y C 0.829 176.648 175.900 -0.136 0.000 1.169 118 Y CA -0.804 57.222 58.100 -0.124 0.000 1.285 118 Y CB -1.598 36.816 38.460 -0.077 0.000 1.078 118 Y HN -0.176 nan 8.280 nan 0.000 0.523 119 T N -2.228 112.196 114.554 -0.216 0.000 2.928 119 T HA 0.446 4.806 4.350 0.016 0.000 0.284 119 T C -0.439 174.228 174.700 -0.055 0.000 1.008 119 T CA -0.744 61.274 62.100 -0.137 0.000 1.057 119 T CB 1.165 69.729 68.868 -0.507 0.000 1.018 119 T HN 0.082 nan 8.240 nan 0.000 0.493 120 F N 0.919 120.888 119.950 0.032 0.000 2.444 120 F HA 0.261 4.798 4.527 0.016 0.000 0.331 120 F C 2.076 177.921 175.800 0.075 0.000 1.167 120 F CA -0.567 57.473 58.000 0.068 0.000 1.262 120 F CB 0.624 39.687 39.000 0.106 0.000 1.196 120 F HN 0.907 nan 8.300 nan 0.000 0.583 121 E N 0.804 121.135 120.200 0.218 0.000 2.160 121 E HA -0.246 4.114 4.350 0.016 0.000 0.195 121 E C 0.921 177.626 176.600 0.175 0.000 0.991 121 E CA 1.608 58.094 56.400 0.143 0.000 0.810 121 E CB -0.093 29.668 29.700 0.102 0.000 0.742 121 E HN 0.701 nan 8.360 nan 0.000 0.466 122 D N -0.526 120.007 120.400 0.222 0.000 2.395 122 D HA -0.104 4.546 4.640 0.016 0.000 0.226 122 D C -0.078 176.326 176.300 0.173 0.000 1.146 122 D CA -0.470 53.623 54.000 0.156 0.000 0.830 122 D CB -0.863 39.998 40.800 0.103 0.000 0.958 122 D HN 0.193 nan 8.370 nan 0.000 0.501 123 Y N 1.709 122.074 120.300 0.108 0.000 2.610 123 Y HA 0.261 4.821 4.550 0.016 0.000 0.332 123 Y C -0.524 175.408 175.900 0.053 0.000 1.201 123 Y CA 0.232 58.388 58.100 0.092 0.000 1.465 123 Y CB 0.597 39.125 38.460 0.114 0.000 1.283 123 Y HN -0.105 nan 8.280 nan 0.000 0.563 124 D N 3.980 124.100 120.400 -0.467 0.000 2.859 124 D HA 0.523 5.173 4.640 0.016 0.000 0.223 124 D C -1.980 174.049 176.300 -0.452 0.000 1.218 124 D CA -0.411 53.392 54.000 -0.329 0.000 0.850 124 D CB 1.796 42.512 40.800 -0.140 0.000 1.656 124 D HN 0.365 nan 8.370 nan 0.000 0.484 125 V N 2.215 121.966 119.914 -0.272 0.000 2.588 125 V HA 0.702 4.832 4.120 0.016 0.000 0.304 125 V C -0.470 175.589 176.094 -0.058 0.000 1.042 125 V CA -0.647 61.537 62.300 -0.193 0.000 0.877 125 V CB 1.813 33.575 31.823 -0.102 0.000 0.996 125 V HN 0.637 nan 8.190 nan 0.000 0.425 126 S N 4.632 120.315 115.700 -0.028 0.000 2.532 126 S HA 0.762 5.241 4.470 0.016 0.000 0.299 126 S C -1.061 173.633 174.600 0.156 0.000 1.105 126 S CA -0.474 57.751 58.200 0.042 0.000 1.018 126 S CB 1.571 64.774 63.200 0.005 0.000 1.021 126 S HN 0.665 nan 8.310 nan 0.000 0.483 127 F N 1.684 121.617 119.950 -0.027 0.000 2.573 127 F HA 0.705 5.241 4.527 0.015 0.000 0.316 127 F C -0.082 175.709 175.800 -0.014 0.000 1.148 127 F CA -0.025 57.965 58.000 -0.017 0.000 0.940 127 F CB 1.453 40.457 39.000 0.006 0.000 1.214 127 F HN 0.816 nan 8.300 nan 0.000 0.448 128 G N 1.705 110.229 108.800 -0.461 0.000 2.442 128 G HA2 0.364 4.334 3.960 0.016 0.000 0.296 128 G HA3 0.364 4.334 3.960 0.016 0.000 0.296 128 G C -0.594 174.104 174.900 -0.335 0.000 1.564 128 G CA -0.300 44.516 45.100 -0.473 0.000 0.828 128 G HN 1.006 nan 8.290 nan 0.000 0.571 129 S N -1.033 114.488 115.700 -0.299 0.000 3.581 129 S HA -0.015 4.465 4.470 0.016 0.000 0.354 129 S C 2.014 176.525 174.600 -0.148 0.000 1.059 129 S CA 2.174 60.265 58.200 -0.182 0.000 1.060 129 S CB -1.306 61.823 63.200 -0.118 0.000 0.908 129 S HN 2.911 nan 8.310 nan 0.000 0.475 130 G N -1.763 106.923 108.800 -0.191 0.000 2.148 130 G HA2 -0.256 3.713 3.960 0.016 0.000 0.254 130 G HA3 -0.256 3.713 3.960 0.016 0.000 0.254 130 G C 0.001 174.928 174.900 0.045 0.000 0.981 130 G CA 0.089 45.159 45.100 -0.049 0.000 0.670 130 G HN 1.360 nan 8.290 nan 0.000 0.528 131 V N 0.834 120.773 119.914 0.041 0.000 2.444 131 V HA 0.689 4.818 4.120 0.016 0.000 0.294 131 V C -0.139 176.105 176.094 0.249 0.000 1.022 131 V CA -0.869 61.494 62.300 0.105 0.000 0.850 131 V CB 1.699 33.541 31.823 0.032 0.000 0.992 131 V HN 0.469 nan 8.190 nan 0.000 0.426 132 L N 5.213 126.579 121.223 0.239 0.000 2.287 132 L HA 0.755 5.105 4.340 0.016 0.000 0.287 132 L C 0.014 176.898 176.870 0.022 0.000 1.022 132 L CA 0.600 55.552 54.840 0.186 0.000 0.814 132 L CB 1.713 43.761 42.059 -0.018 0.000 1.217 132 L HN 0.681 nan 8.230 nan 0.000 0.420 133 T N 4.863 119.412 114.554 -0.008 0.000 2.786 133 T HA 0.595 4.955 4.350 0.016 0.000 0.283 133 T C -0.782 173.818 174.700 -0.167 0.000 0.992 133 T CA -0.367 61.693 62.100 -0.066 0.000 0.954 133 T CB 1.340 70.188 68.868 -0.035 0.000 0.934 133 T HN 0.336 nan 8.240 nan 0.000 0.440 134 V N 4.351 124.131 119.914 -0.224 0.000 2.349 134 V HA 0.415 4.545 4.120 0.016 0.000 0.284 134 V C 0.165 176.138 176.094 -0.201 0.000 1.014 134 V CA -0.960 61.130 62.300 -0.350 0.000 0.826 134 V CB 1.393 32.815 31.823 -0.669 0.000 1.009 134 V HN 0.723 nan 8.190 nan 0.000 0.431 135 K N 4.529 124.781 120.400 -0.247 0.000 2.262 135 K HA 0.445 4.775 4.320 0.016 0.000 0.282 135 K C 0.644 177.173 176.600 -0.118 0.000 1.066 135 K CA -0.546 55.654 56.287 -0.144 0.000 0.901 135 K CB 1.007 33.429 32.500 -0.130 0.000 1.089 135 K HN 0.646 nan 8.250 nan 0.000 0.476 136 L N 3.346 124.600 121.223 0.051 0.000 2.156 136 L HA 0.045 4.394 4.340 0.016 0.000 0.208 136 L C 1.208 178.197 176.870 0.197 0.000 1.095 136 L CA 0.970 55.960 54.840 0.250 0.000 0.770 136 L CB -0.738 41.462 42.059 0.235 0.000 0.914 136 L HN 1.104 nan 8.230 nan 0.000 0.439 137 G N -1.019 107.777 108.800 -0.008 0.000 2.685 137 G HA2 -0.018 3.952 3.960 0.016 0.000 0.387 137 G HA3 -0.018 3.952 3.960 0.016 0.000 0.387 137 G C 0.416 175.009 174.900 -0.512 0.000 1.324 137 G CA -0.527 44.510 45.100 -0.105 0.000 0.878 137 G HN 0.591 nan 8.290 nan 0.000 0.527 138 G N 0.621 109.039 108.800 -0.637 0.000 2.385 138 G HA2 0.163 4.133 3.960 0.016 0.000 0.284 138 G HA3 0.163 4.133 3.960 0.016 0.000 0.284 138 G C 1.046 175.593 174.900 -0.588 0.000 0.899 138 G CA 2.023 46.584 45.100 -0.898 0.000 1.204 138 G HN 2.733 nan 8.290 nan 0.000 0.486 139 D N -2.432 117.793 120.400 -0.292 0.000 2.997 139 D HA -0.299 4.351 4.640 0.016 0.000 0.226 139 D C 1.139 177.339 176.300 -0.168 0.000 1.189 139 D CA 1.475 55.369 54.000 -0.177 0.000 0.834 139 D CB -1.290 39.443 40.800 -0.112 0.000 1.105 139 D HN 0.590 nan 8.370 nan 0.000 0.415 140 L N -0.283 120.806 121.223 -0.223 0.000 2.478 140 L HA 0.247 4.597 4.340 0.016 0.000 0.223 140 L C 1.834 178.662 176.870 -0.070 0.000 1.140 140 L CA 0.885 55.656 54.840 -0.115 0.000 0.842 140 L CB -0.548 41.463 42.059 -0.081 0.000 0.953 140 L HN 0.604 nan 8.230 nan 0.000 0.452 141 G N -0.252 108.493 108.800 -0.091 0.000 2.631 141 G HA2 -0.166 3.804 3.960 0.016 0.000 0.504 141 G HA3 -0.166 3.804 3.960 0.016 0.000 0.504 141 G C -0.521 174.331 174.900 -0.081 0.000 1.306 141 G CA -0.607 44.434 45.100 -0.098 0.000 0.897 141 G HN -0.034 nan 8.290 nan 0.000 0.520 142 T N 0.303 114.784 114.554 -0.123 0.000 2.876 142 T HA 0.638 4.997 4.350 0.016 0.000 0.289 142 T C -1.160 173.448 174.700 -0.154 0.000 1.014 142 T CA -0.252 61.795 62.100 -0.089 0.000 0.986 142 T CB 1.561 70.384 68.868 -0.075 0.000 1.021 142 T HN 0.529 nan 8.240 nan 0.000 0.458 143 Y N 1.002 121.238 120.300 -0.107 0.000 2.387 143 Y HA 0.622 5.182 4.550 0.016 0.000 0.336 143 Y C -0.074 175.759 175.900 -0.112 0.000 1.067 143 Y CA -0.730 57.309 58.100 -0.102 0.000 1.114 143 Y CB 1.536 39.908 38.460 -0.146 0.000 1.208 143 Y HN 0.291 nan 8.280 nan 0.000 0.458 144 V N 5.566 125.533 119.914 0.089 0.000 2.531 144 V HA 0.466 4.595 4.120 0.016 0.000 0.301 144 V C -0.592 175.559 176.094 0.094 0.000 1.034 144 V CA -0.856 61.479 62.300 0.059 0.000 0.865 144 V CB 1.634 33.486 31.823 0.048 0.000 0.995 144 V HN 0.561 nan 8.190 nan 0.000 0.424 145 I N 5.292 125.902 120.570 0.066 0.000 2.447 145 I HA 0.552 4.732 4.170 0.016 0.000 0.287 145 I C -0.648 175.513 176.117 0.073 0.000 1.023 145 I CA -0.436 60.906 61.300 0.070 0.000 1.083 145 I CB 2.092 40.093 38.000 0.001 0.000 1.245 145 I HN 0.881 nan 8.210 nan 0.000 0.434 146 N N 4.781 123.536 118.700 0.092 0.000 2.329 146 N HA 0.464 5.213 4.740 0.016 0.000 0.282 146 N C -1.347 174.160 175.510 -0.005 0.000 1.198 146 N CA -1.237 51.842 53.050 0.047 0.000 0.790 146 N CB 1.427 39.932 38.487 0.031 0.000 1.579 146 N HN 0.468 nan 8.380 nan 0.000 0.475 147 K N -0.007 120.374 120.400 -0.033 0.000 2.202 147 K HA 0.266 4.595 4.320 0.016 0.000 0.264 147 K C -0.752 175.765 176.600 -0.138 0.000 1.010 147 K CA -0.616 55.658 56.287 -0.020 0.000 0.940 147 K CB 0.792 33.300 32.500 0.013 0.000 0.983 147 K HN 0.466 nan 8.250 nan 0.000 0.475 148 Q N 2.082 121.790 119.800 -0.152 0.000 3.255 148 Q HA 0.120 4.470 4.340 0.016 0.000 0.231 148 Q C -0.270 175.551 176.000 -0.298 0.000 0.935 148 Q CA -0.141 55.399 55.803 -0.439 0.000 0.714 148 Q CB 1.426 29.537 28.738 -1.045 0.000 1.345 148 Q HN 0.904 nan 8.270 nan 0.000 0.463 149 T N 1.479 115.939 114.554 -0.156 0.000 2.684 149 T HA -0.094 4.265 4.350 0.016 0.000 0.267 149 T C -0.994 173.541 174.700 -0.274 0.000 1.036 149 T CA 1.604 63.586 62.100 -0.195 0.000 1.148 149 T CB -0.573 68.312 68.868 0.029 0.000 0.863 149 T HN 0.467 nan 8.240 nan 0.000 0.436 150 P HA -0.061 nan 4.420 nan 0.000 0.218 150 P C 0.646 177.875 177.300 -0.119 0.000 1.148 150 P CA 1.271 64.296 63.100 -0.125 0.000 0.822 150 P CB -0.128 31.518 31.700 -0.089 0.000 0.784 151 N N -0.926 117.691 118.700 -0.138 0.000 2.280 151 N HA 0.065 4.814 4.740 0.016 0.000 0.192 151 N C -0.034 175.406 175.510 -0.117 0.000 1.109 151 N CA -0.007 53.020 53.050 -0.038 0.000 0.855 151 N CB -0.282 38.289 38.487 0.139 0.000 0.974 151 N HN 0.007 nan 8.380 nan 0.000 0.482 152 K N 0.139 120.280 120.400 -0.432 0.000 3.148 152 K HA -0.245 4.084 4.320 0.016 0.000 0.267 152 K C -0.699 175.781 176.600 -0.200 0.000 0.996 152 K CA 0.617 56.406 56.287 -0.829 0.000 0.737 152 K CB -1.417 30.871 32.500 -0.354 0.000 1.308 152 K HN 0.426 nan 8.250 nan 0.000 0.470 153 Q N -0.434 119.355 119.800 -0.018 0.000 2.587 153 Q HA 0.655 5.004 4.340 0.016 0.000 0.293 153 Q C -0.484 175.746 176.000 0.383 0.000 1.083 153 Q CA -1.103 54.953 55.803 0.421 0.000 0.792 153 Q CB 2.017 31.066 28.738 0.519 0.000 1.484 153 Q HN 0.164 nan 8.270 nan 0.000 0.446 154 I N 1.081 121.911 120.570 0.433 0.000 2.406 154 I HA 0.337 4.516 4.170 0.016 0.000 0.290 154 I C -1.255 175.213 176.117 0.584 0.000 0.999 154 I CA -0.615 60.825 61.300 0.234 0.000 1.124 154 I CB 0.954 38.856 38.000 -0.164 0.000 1.289 154 I HN 0.393 nan 8.210 nan 0.000 0.441 155 W N 7.157 128.542 121.300 0.141 0.000 2.496 155 W HA 0.643 5.312 4.660 0.015 0.000 0.327 155 W C -0.521 176.082 176.519 0.141 0.000 1.086 155 W CA -0.870 56.569 57.345 0.156 0.000 1.222 155 W CB 1.114 30.630 29.460 0.093 0.000 1.304 155 W HN 0.214 nan 8.180 nan 0.000 0.547 156 L N 2.484 123.922 121.223 0.358 0.000 2.401 156 L HA 0.642 4.992 4.340 0.016 0.000 0.266 156 L C -0.532 176.426 176.870 0.146 0.000 0.991 156 L CA -0.349 54.641 54.840 0.250 0.000 0.818 156 L CB 2.106 44.347 42.059 0.303 0.000 1.321 156 L HN 0.277 nan 8.230 nan 0.000 0.413 157 S N 2.668 118.434 115.700 0.111 0.000 2.640 157 S HA 0.477 4.957 4.470 0.016 0.000 0.320 157 S C -0.797 173.769 174.600 -0.057 0.000 1.097 157 S CA -0.416 57.794 58.200 0.017 0.000 1.092 157 S CB 1.148 64.354 63.200 0.010 0.000 0.988 157 S HN 0.698 nan 8.310 nan 0.000 0.470 158 S N 5.162 120.793 115.700 -0.115 0.000 2.508 158 S HA 0.566 5.046 4.470 0.016 0.000 0.284 158 S C -1.499 172.882 174.600 -0.365 0.000 1.192 158 S CA -1.733 56.263 58.200 -0.341 0.000 1.070 158 S CB 1.118 64.258 63.200 -0.100 0.000 1.004 158 S HN 0.680 nan 8.310 nan 0.000 0.493 159 P HA -0.005 nan 4.420 nan 0.000 0.233 159 P C 0.863 178.049 177.300 -0.191 0.000 1.167 159 P CA 0.691 63.603 63.100 -0.314 0.000 0.770 159 P CB 0.087 31.587 31.700 -0.334 0.000 0.837 160 S N -0.952 114.644 115.700 -0.172 0.000 2.599 160 S HA 0.042 4.522 4.470 0.016 0.000 0.236 160 S C 1.825 176.396 174.600 -0.049 0.000 1.077 160 S CA 0.582 58.737 58.200 -0.074 0.000 0.906 160 S CB -0.746 62.441 63.200 -0.022 0.000 0.804 160 S HN 0.189 nan 8.310 nan 0.000 0.497 161 S N 0.730 116.400 115.700 -0.050 0.000 2.539 161 S HA 0.592 5.072 4.470 0.016 0.000 0.221 161 S C 1.228 175.789 174.600 -0.065 0.000 0.987 161 S CA 0.245 58.424 58.200 -0.035 0.000 0.929 161 S CB -0.237 62.961 63.200 -0.003 0.000 0.832 161 S HN 1.467 nan 8.310 nan 0.000 0.492 162 G N 2.346 111.095 108.800 -0.085 0.000 2.632 162 G HA2 -0.124 3.846 3.960 0.016 0.000 0.224 162 G HA3 -0.124 3.846 3.960 0.016 0.000 0.224 162 G C -3.188 171.652 174.900 -0.100 0.000 1.341 162 G CA -0.496 44.548 45.100 -0.093 0.000 0.880 162 G HN 0.443 nan 8.290 nan 0.000 0.566 163 P HA 0.485 nan 4.420 nan 0.000 0.284 163 P C -0.831 176.328 177.300 -0.236 0.000 1.253 163 P CA 0.121 63.135 63.100 -0.144 0.000 0.800 163 P CB 1.422 33.026 31.700 -0.160 0.000 0.961 164 K N 2.374 122.629 120.400 -0.242 0.000 2.527 164 K HA 0.459 4.788 4.320 0.016 0.000 0.260 164 K C -0.379 176.051 176.600 -0.283 0.000 0.937 164 K CA -0.757 55.263 56.287 -0.445 0.000 0.826 164 K CB 2.864 34.961 32.500 -0.671 0.000 1.359 164 K HN 0.397 nan 8.250 nan 0.000 0.434 165 R N 1.828 122.159 120.500 -0.282 0.000 2.494 165 R HA 0.386 4.736 4.340 0.016 0.000 0.305 165 R C -1.195 175.116 176.300 0.019 0.000 0.959 165 R CA -0.803 55.260 56.100 -0.061 0.000 0.864 165 R CB 1.115 31.318 30.300 -0.160 0.000 1.159 165 R HN 0.449 nan 8.270 nan 0.000 0.446 166 Y N 0.895 121.423 120.300 0.381 0.000 2.352 166 Y HA 0.275 4.834 4.550 0.015 0.000 0.339 166 Y C 0.234 176.481 175.900 0.578 0.000 0.992 166 Y CA -0.610 57.769 58.100 0.464 0.000 1.100 166 Y CB 1.517 40.260 38.460 0.471 0.000 1.192 166 Y HN 0.397 nan 8.280 nan 0.000 0.458 167 D N 1.494 122.256 120.400 0.603 0.000 2.228 167 D HA 0.031 4.681 4.640 0.016 0.000 0.247 167 D C -0.850 175.729 176.300 0.465 0.000 0.995 167 D CA -0.450 53.866 54.000 0.527 0.000 0.903 167 D CB 1.718 42.688 40.800 0.284 0.000 1.205 167 D HN 0.611 nan 8.370 nan 0.000 0.459 168 W N 2.360 123.699 121.300 0.064 0.000 2.266 168 W HA 0.036 4.698 4.660 0.004 0.000 0.317 168 W C 0.638 177.042 176.519 -0.192 0.000 1.310 168 W CA -0.226 56.868 57.345 -0.418 0.000 1.207 168 W CB 1.020 30.171 29.460 -0.516 0.000 1.199 168 W HN 0.378 nan 8.180 nan 0.000 0.544 169 T N 1.199 115.223 114.554 -0.883 0.000 3.022 169 T HA 0.241 4.601 4.350 0.016 0.000 0.250 169 T C 1.230 175.454 174.700 -0.793 0.000 1.060 169 T CA 0.805 62.528 62.100 -0.627 0.000 1.013 169 T CB 0.371 68.971 68.868 -0.447 0.000 0.982 169 T HN 0.943 nan 8.240 nan 0.000 0.508 170 G N 2.191 110.022 108.800 -1.615 0.000 2.255 170 G HA2 -0.188 3.781 3.960 0.016 0.000 0.196 170 G HA3 -0.188 3.781 3.960 0.016 0.000 0.196 170 G C 0.697 175.134 174.900 -0.773 0.000 0.998 170 G CA 0.380 44.982 45.100 -0.830 0.000 0.656 170 G HN 0.792 nan 8.290 nan 0.000 0.490 171 K N -0.310 119.376 120.400 -1.190 0.000 2.611 171 K HA 0.250 4.580 4.320 0.016 0.000 0.209 171 K C 0.384 176.602 176.600 -0.637 0.000 1.658 171 K CA 0.513 56.433 56.287 -0.612 0.000 1.080 171 K CB 0.077 32.412 32.500 -0.274 0.000 1.430 171 K HN 0.717 nan 8.250 nan 0.000 0.596 172 N N -0.859 117.241 118.700 -1.001 0.000 3.378 172 N HA 0.313 5.063 4.740 0.016 0.000 0.294 172 N C -1.786 173.412 175.510 -0.521 0.000 1.544 172 N CA -1.182 51.583 53.050 -0.477 0.000 0.872 172 N CB 0.541 38.973 38.487 -0.092 0.000 1.670 172 N HN 0.014 nan 8.380 nan 0.000 0.551 173 W N 0.987 122.423 121.300 0.226 0.000 2.329 173 W HA 0.656 5.330 4.660 0.023 0.000 0.312 173 W C -0.909 175.846 176.519 0.395 0.000 1.054 173 W CA -0.559 56.990 57.345 0.340 0.000 1.245 173 W CB 1.496 31.169 29.460 0.355 0.000 1.255 173 W HN 0.182 nan 8.180 nan 0.000 0.436 174 V N 3.620 123.880 119.914 0.575 0.000 2.823 174 V HA 0.242 4.371 4.120 0.016 0.000 0.312 174 V C -1.008 175.332 176.094 0.411 0.000 1.072 174 V CA -1.360 61.245 62.300 0.508 0.000 0.937 174 V CB 1.885 33.837 31.823 0.216 0.000 1.013 174 V HN 0.267 nan 8.190 nan 0.000 0.430 175 Y N 3.461 123.807 120.300 0.078 0.000 2.531 175 Y HA 0.208 4.768 4.550 0.016 0.000 0.347 175 Y C 1.702 177.581 175.900 -0.034 0.000 1.024 175 Y CA -0.167 57.786 58.100 -0.243 0.000 1.306 175 Y CB 1.102 39.349 38.460 -0.355 0.000 1.149 175 Y HN 0.865 nan 8.280 nan 0.000 0.527 176 S N 3.312 118.858 115.700 -0.256 0.000 2.381 176 S HA -0.365 4.114 4.470 0.016 0.000 0.230 176 S C 1.859 176.255 174.600 -0.340 0.000 1.052 176 S CA 2.090 60.148 58.200 -0.236 0.000 1.068 176 S CB -0.834 62.277 63.200 -0.149 0.000 0.918 176 S HN 0.919 nan 8.310 nan 0.000 0.448 177 H N 2.962 121.537 119.070 -0.824 0.000 2.387 177 H HA -0.045 4.520 4.556 0.016 0.000 0.299 177 H C 1.353 176.472 175.328 -0.347 0.000 1.099 177 H CA 1.942 57.626 56.048 -0.607 0.000 1.315 177 H CB -0.248 29.078 29.762 -0.727 0.000 1.380 177 H HN 0.814 nan 8.280 nan 0.000 0.513 178 D N -2.942 117.284 120.400 -0.290 0.000 2.500 178 D HA 0.149 4.799 4.640 0.016 0.000 0.217 178 D C 1.522 177.811 176.300 -0.018 0.000 1.159 178 D CA 0.571 54.516 54.000 -0.091 0.000 0.828 178 D CB -0.270 40.581 40.800 0.085 0.000 1.039 178 D HN 0.374 nan 8.370 nan 0.000 0.512 179 G N 0.183 108.967 108.800 -0.026 0.000 2.175 179 G HA2 -0.272 3.698 3.960 0.016 0.000 0.265 179 G HA3 -0.272 3.698 3.960 0.016 0.000 0.265 179 G C 0.184 175.143 174.900 0.099 0.000 0.979 179 G CA 0.523 45.637 45.100 0.024 0.000 0.663 179 G HN 0.421 nan 8.290 nan 0.000 0.533 180 V N 1.823 121.841 119.914 0.173 0.000 2.461 180 V HA 0.554 4.684 4.120 0.016 0.000 0.275 180 V C 1.205 177.499 176.094 0.332 0.000 1.047 180 V CA 0.007 62.438 62.300 0.218 0.000 0.955 180 V CB 1.396 33.356 31.823 0.228 0.000 0.988 180 V HN 0.880 nan 8.190 nan 0.000 0.471 181 S N 5.262 121.130 115.700 0.281 0.000 2.600 181 S HA 0.263 4.743 4.470 0.016 0.000 0.265 181 S C 1.175 175.978 174.600 0.337 0.000 1.325 181 S CA -0.430 57.978 58.200 0.347 0.000 1.002 181 S CB 0.806 64.155 63.200 0.248 0.000 0.921 181 S HN 0.689 nan 8.310 nan 0.000 0.554 182 L N 0.781 122.109 121.223 0.176 0.000 2.012 182 L HA -0.159 4.191 4.340 0.016 0.000 0.210 182 L C 2.344 179.110 176.870 -0.175 0.000 1.073 182 L CA 2.025 56.654 54.840 -0.352 0.000 0.748 182 L CB -0.748 40.926 42.059 -0.642 0.000 0.891 182 L HN 0.872 nan 8.230 nan 0.000 0.431 183 H N -0.289 118.760 119.070 -0.035 0.000 2.423 183 H HA -0.127 4.438 4.556 0.017 0.000 0.297 183 H C 2.166 177.468 175.328 -0.044 0.000 1.075 183 H CA 1.545 57.553 56.048 -0.066 0.000 1.342 183 H CB 0.029 29.755 29.762 -0.060 0.000 1.395 183 H HN 0.448 nan 8.280 nan 0.000 0.530 184 E N 0.011 120.289 120.200 0.130 0.000 2.047 184 E HA -0.132 4.227 4.350 0.016 0.000 0.191 184 E C 1.961 178.608 176.600 0.079 0.000 0.987 184 E CA 0.817 57.271 56.400 0.090 0.000 0.799 184 E CB -0.098 29.667 29.700 0.107 0.000 0.752 184 E HN 0.207 nan 8.360 nan 0.000 0.449 185 L N 1.195 122.484 121.223 0.109 0.000 2.017 185 L HA -0.175 4.175 4.340 0.016 0.000 0.208 185 L C 2.072 178.991 176.870 0.081 0.000 1.073 185 L CA 1.555 56.468 54.840 0.121 0.000 0.745 185 L CB -0.364 41.809 42.059 0.189 0.000 0.894 185 L HN 0.119 nan 8.230 nan 0.000 0.432 186 L N -0.807 120.425 121.223 0.015 0.000 2.046 186 L HA -0.203 4.147 4.340 0.016 0.000 0.208 186 L C 2.670 179.526 176.870 -0.024 0.000 1.077 186 L CA 1.255 56.073 54.840 -0.036 0.000 0.747 186 L CB -0.919 41.060 42.059 -0.133 0.000 0.896 186 L HN 0.395 nan 8.230 nan 0.000 0.432 187 A N -0.041 122.755 122.820 -0.041 0.000 1.908 187 A HA -0.203 4.127 4.320 0.016 0.000 0.218 187 A C 2.512 180.104 177.584 0.014 0.000 1.181 187 A CA 1.875 53.892 52.037 -0.033 0.000 0.627 187 A CB -0.711 18.264 19.000 -0.042 0.000 0.818 187 A HN 0.426 nan 8.150 nan 0.000 0.445 188 A N -0.169 122.673 122.820 0.036 0.000 1.855 188 A HA -0.165 4.165 4.320 0.016 0.000 0.215 188 A C 1.950 179.578 177.584 0.073 0.000 1.191 188 A CA 1.599 53.666 52.037 0.051 0.000 0.613 188 A CB -0.574 18.463 19.000 0.061 0.000 0.829 188 A HN 0.628 nan 8.150 nan 0.000 0.442 189 E N -0.128 120.135 120.200 0.106 0.000 2.072 189 E HA -0.122 4.238 4.350 0.016 0.000 0.191 189 E C 1.989 178.686 176.600 0.162 0.000 0.985 189 E CA 1.078 57.572 56.400 0.157 0.000 0.801 189 E CB -0.304 29.551 29.700 0.260 0.000 0.750 189 E HN 0.610 nan 8.360 nan 0.000 0.452 190 L N 0.716 122.018 121.223 0.132 0.000 2.093 190 L HA -0.137 4.213 4.340 0.016 0.000 0.208 190 L C 2.567 179.492 176.870 0.091 0.000 1.085 190 L CA 1.057 55.981 54.840 0.140 0.000 0.755 190 L CB -0.536 41.605 42.059 0.136 0.000 0.904 190 L HN 0.141 nan 8.230 nan 0.000 0.435 191 T N -0.469 114.115 114.554 0.050 0.000 2.720 191 T HA -0.243 4.117 4.350 0.016 0.000 0.268 191 T C 1.943 176.655 174.700 0.020 0.000 1.037 191 T CA 1.535 63.639 62.100 0.006 0.000 1.144 191 T CB -0.061 68.806 68.868 -0.000 0.000 0.864 191 T HN 0.269 nan 8.240 nan 0.000 0.444 192 K N 0.756 121.188 120.400 0.052 0.000 2.062 192 K HA 0.087 4.416 4.320 0.016 0.000 0.205 192 K C 2.530 179.178 176.600 0.081 0.000 1.051 192 K CA 1.020 57.342 56.287 0.058 0.000 0.941 192 K CB -0.260 32.279 32.500 0.065 0.000 0.719 192 K HN 0.251 nan 8.250 nan 0.000 0.440 193 A N 1.220 124.110 122.820 0.115 0.000 1.898 193 A HA -0.060 4.270 4.320 0.016 0.000 0.216 193 A C 1.903 179.589 177.584 0.170 0.000 1.181 193 A CA 1.142 53.269 52.037 0.150 0.000 0.620 193 A CB -0.362 18.759 19.000 0.201 0.000 0.819 193 A HN 0.337 nan 8.150 nan 0.000 0.442 194 L N -1.744 119.561 121.223 0.138 0.000 2.607 194 L HA 0.125 4.475 4.340 0.016 0.000 0.228 194 L C 0.119 177.004 176.870 0.025 0.000 1.123 194 L CA 0.042 54.958 54.840 0.127 0.000 0.890 194 L CB -0.107 42.021 42.059 0.115 0.000 1.103 194 L HN 0.313 nan 8.230 nan 0.000 0.468 195 K N 0.565 120.973 120.400 0.013 0.000 3.077 195 K HA -0.193 4.137 4.320 0.016 0.000 0.264 195 K C 0.139 176.684 176.600 -0.092 0.000 1.008 195 K CA 0.771 57.048 56.287 -0.016 0.000 0.740 195 K CB -1.624 30.886 32.500 0.016 0.000 1.273 195 K HN 0.309 nan 8.250 nan 0.000 0.477 196 T N -0.307 114.143 114.554 -0.173 0.000 3.041 196 T HA 0.228 4.588 4.350 0.016 0.000 0.321 196 T C -1.453 173.111 174.700 -0.226 0.000 1.184 196 T CA -1.045 60.887 62.100 -0.281 0.000 1.050 196 T CB 0.993 69.458 68.868 -0.672 0.000 1.159 196 T HN 0.020 nan 8.240 nan 0.000 0.469 197 K N 4.242 124.549 120.400 -0.154 0.000 2.402 197 K HA 0.327 4.657 4.320 0.016 0.000 0.285 197 K C -0.380 176.167 176.600 -0.089 0.000 1.054 197 K CA 0.060 56.292 56.287 -0.092 0.000 1.001 197 K CB 0.062 32.529 32.500 -0.056 0.000 0.946 197 K HN 0.503 nan 8.250 nan 0.000 0.473 198 L N 2.274 123.467 121.223 -0.050 0.000 2.346 198 L HA 0.339 4.689 4.340 0.016 0.000 0.274 198 L C -0.221 176.643 176.870 -0.010 0.000 1.007 198 L CA -0.866 53.979 54.840 0.008 0.000 0.818 198 L CB 1.924 44.022 42.059 0.066 0.000 1.284 198 L HN 0.470 nan 8.230 nan 0.000 0.424 199 D N 2.732 123.125 120.400 -0.011 0.000 2.757 199 D HA 0.313 4.963 4.640 0.016 0.000 0.249 199 D C -0.342 175.865 176.300 -0.154 0.000 1.168 199 D CA -0.405 53.558 54.000 -0.061 0.000 0.870 199 D CB 1.960 42.742 40.800 -0.030 0.000 1.411 199 D HN 0.213 nan 8.370 nan 0.000 0.525 200 L N 3.208 124.303 121.223 -0.214 0.000 2.910 200 L HA 0.084 4.434 4.340 0.016 0.000 0.252 200 L C 1.932 178.708 176.870 -0.157 0.000 1.195 200 L CA 0.223 54.869 54.840 -0.323 0.000 1.003 200 L CB -0.627 41.201 42.059 -0.386 0.000 1.328 200 L HN 0.467 nan 8.230 nan 0.000 0.540 201 S N -1.786 113.845 115.700 -0.115 0.000 2.447 201 S HA -0.140 4.340 4.470 0.016 0.000 0.233 201 S C 1.911 176.437 174.600 -0.124 0.000 1.006 201 S CA 1.288 59.422 58.200 -0.109 0.000 0.957 201 S CB -0.074 63.083 63.200 -0.072 0.000 0.773 201 S HN 0.324 nan 8.310 nan 0.000 0.507 202 S N 0.352 115.989 115.700 -0.105 0.000 2.562 202 S HA 0.323 4.803 4.470 0.016 0.000 0.221 202 S C 0.567 175.110 174.600 -0.094 0.000 0.975 202 S CA -0.490 57.659 58.200 -0.085 0.000 0.918 202 S CB -0.609 62.564 63.200 -0.045 0.000 0.772 202 S HN 0.498 nan 8.310 nan 0.000 0.531 203 L N 1.791 122.941 121.223 -0.121 0.000 2.453 203 L HA 0.462 4.812 4.340 0.016 0.000 0.261 203 L C 0.810 177.605 176.870 -0.126 0.000 1.179 203 L CA -0.733 54.058 54.840 -0.082 0.000 0.813 203 L CB 0.279 42.333 42.059 -0.008 0.000 1.110 203 L HN 0.151 nan 8.230 nan 0.000 0.466 204 A N 1.456 124.243 122.820 -0.055 0.000 2.548 204 A HA 0.101 4.431 4.320 0.016 0.000 0.247 204 A C -0.179 177.401 177.584 -0.005 0.000 1.067 204 A CA 0.171 52.131 52.037 -0.129 0.000 0.757 204 A CB -0.867 18.127 19.000 -0.010 0.000 0.996 204 A HN 0.751 nan 8.150 nan 0.000 0.504 205 Y N 0.979 121.319 120.300 0.066 0.000 3.589 205 Y HA -0.310 4.249 4.550 0.014 0.000 0.218 205 Y C 1.849 177.714 175.900 -0.059 0.000 1.234 205 Y CA 0.818 58.997 58.100 0.132 0.000 1.576 205 Y CB -2.343 36.383 38.460 0.443 0.000 1.487 205 Y HN 0.956 nan 8.280 nan 0.000 0.616 206 S N -1.319 114.200 115.700 -0.301 0.000 2.461 206 S HA 0.298 4.778 4.470 0.016 0.000 0.228 206 S C 1.971 176.461 174.600 -0.184 0.000 1.005 206 S CA 0.797 58.632 58.200 -0.608 0.000 0.942 206 S CB 0.552 63.389 63.200 -0.604 0.000 0.776 206 S HN 1.601 nan 8.310 nan 0.000 0.514 207 G N 1.219 109.953 108.800 -0.109 0.000 2.157 207 G HA2 -0.213 3.757 3.960 0.016 0.000 0.239 207 G HA3 -0.213 3.757 3.960 0.016 0.000 0.239 207 G C 0.127 174.980 174.900 -0.078 0.000 0.982 207 G CA -0.088 44.963 45.100 -0.081 0.000 0.650 207 G HN 0.568 nan 8.290 nan 0.000 0.527 208 K N 0.000 120.342 120.400 -0.097 0.000 2.780 208 K HA 0.000 4.330 4.320 0.016 0.000 0.191 208 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 208 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 208 K HN 0.000 nan 8.250 nan 0.000 0.543