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 1sc3_1_A DATA FIRST_RESID 125 DATA SEQUENCE TSSGSEGNVK LCSLEEAQRI WKQKSAEIYP IMDKSSRTRL ALIICNEEFD DATA SEQUENCE SIPRRTGAEV DITGMTMLLQ NLGYSVDVKK NLTASDMTTE LEAFAHRPEH DATA SEQUENCE KTSDSTFLVF MSHGIREGIC GKKHSEQVPD ILQLNAIFNM LNTKNCPSLK DATA SEQUENCE DKPKVIIIQA ARGDSPGVVW FKD 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 125 T HA 0.000 nan 4.350 nan 0.000 0.228 125 T C 0.000 174.700 174.700 -0.000 0.000 1.109 125 T CA 0.000 62.100 62.100 0.000 0.000 1.349 125 T CB 0.000 68.868 68.868 0.000 0.000 0.612 126 S N 1.393 117.093 115.700 -0.001 0.000 2.605 126 S HA 0.123 4.593 4.470 0.000 0.000 0.217 126 S C 1.817 176.414 174.600 -0.004 0.000 0.958 126 S CA 0.669 58.867 58.200 -0.003 0.000 0.919 126 S CB -0.269 62.929 63.200 -0.004 0.000 0.780 126 S HN 0.982 nan 8.310 nan 0.000 0.507 127 S N 0.600 116.299 115.700 -0.003 0.000 2.527 127 S HA 0.301 4.771 4.470 0.000 0.000 0.222 127 S C 1.164 175.762 174.600 -0.003 0.000 0.985 127 S CA 0.018 58.216 58.200 -0.003 0.000 0.921 127 S CB -0.623 62.576 63.200 -0.003 0.000 0.772 127 S HN 0.616 nan 8.310 nan 0.000 0.529 128 G N 1.416 110.215 108.800 -0.003 0.000 2.621 128 G HA2 0.372 4.332 3.960 0.000 0.000 0.271 128 G HA3 0.372 4.332 3.960 0.000 0.000 0.271 128 G C 0.937 175.834 174.900 -0.004 0.000 1.236 128 G CA -0.025 45.074 45.100 -0.003 0.000 0.958 128 G HN 0.429 nan 8.290 nan 0.000 0.512 129 S N -1.105 114.592 115.700 -0.005 0.000 2.419 129 S HA -0.105 4.365 4.470 0.000 0.000 0.233 129 S C 1.589 176.186 174.600 -0.006 0.000 1.016 129 S CA 1.746 59.943 58.200 -0.006 0.000 0.974 129 S CB -0.143 63.052 63.200 -0.008 0.000 0.786 129 S HN 0.571 nan 8.310 nan 0.000 0.492 130 E N 1.435 121.633 120.200 -0.004 0.000 2.478 130 E HA 0.372 4.722 4.350 0.000 0.000 0.194 130 E C 1.587 178.184 176.600 -0.005 0.000 1.045 130 E CA 0.374 56.773 56.400 -0.003 0.000 0.868 130 E CB -0.375 29.326 29.700 0.001 0.000 0.885 130 E HN 0.595 nan 8.360 nan 0.000 0.505 131 G N 1.999 110.796 108.800 -0.006 0.000 2.660 131 G HA2 -0.444 3.516 3.960 0.000 0.000 0.321 131 G HA3 -0.444 3.516 3.960 0.000 0.000 0.321 131 G C 0.841 175.738 174.900 -0.006 0.000 1.246 131 G CA 0.545 45.640 45.100 -0.007 0.000 1.000 131 G HN 0.329 nan 8.290 nan 0.000 0.550 132 N N 0.605 119.300 118.700 -0.008 0.000 2.461 132 N HA 0.126 4.866 4.740 0.000 0.000 0.188 132 N C 0.717 176.223 175.510 -0.006 0.000 1.134 132 N CA 0.623 53.669 53.050 -0.007 0.000 0.878 132 N CB 0.278 38.760 38.487 -0.009 0.000 0.972 132 N HN 0.362 nan 8.380 nan 0.000 0.456 133 V N 2.174 122.084 119.914 -0.007 0.000 2.470 133 V HA 0.036 4.156 4.120 0.000 0.000 0.276 133 V C 0.831 176.926 176.094 0.002 0.000 1.040 133 V CA -0.457 61.840 62.300 -0.004 0.000 1.008 133 V CB 0.614 32.434 31.823 -0.005 0.000 0.990 133 V HN -0.000 nan 8.190 nan 0.000 0.477 134 K N 4.156 124.558 120.400 0.004 0.000 2.451 134 K HA 0.155 4.475 4.320 0.000 0.000 0.280 134 K C -0.417 176.190 176.600 0.011 0.000 1.020 134 K CA -0.519 55.772 56.287 0.007 0.000 1.008 134 K CB 0.430 32.935 32.500 0.007 0.000 0.917 134 K HN 0.310 nan 8.250 nan 0.000 0.478 135 L N 2.876 124.106 121.223 0.012 0.000 2.397 135 L HA 0.039 4.379 4.340 0.000 0.000 0.271 135 L C 0.052 176.934 176.870 0.020 0.000 1.148 135 L CA -0.014 54.836 54.840 0.016 0.000 0.825 135 L CB 0.779 42.847 42.059 0.015 0.000 1.117 135 L HN 0.713 nan 8.230 nan 0.000 0.456 136 C N 4.139 123.455 119.300 0.027 0.000 2.303 136 C HA 0.553 5.013 4.460 0.000 0.000 0.341 136 C C 0.977 175.989 174.990 0.037 0.000 1.244 136 C CA -0.736 58.301 59.018 0.032 0.000 1.765 136 C CB -1.001 26.762 27.740 0.039 0.000 2.379 136 C HN 0.932 nan 8.230 nan 0.000 0.530 137 S N 5.140 120.860 115.700 0.034 0.000 2.608 137 S HA 0.257 4.727 4.470 0.000 0.000 0.261 137 S C 0.992 175.621 174.600 0.047 0.000 1.314 137 S CA -0.434 57.787 58.200 0.035 0.000 0.992 137 S CB 0.555 63.772 63.200 0.028 0.000 0.935 137 S HN 0.773 nan 8.310 nan 0.000 0.564 138 L N 0.661 121.911 121.223 0.044 0.000 2.083 138 L HA -0.051 4.289 4.340 0.000 0.000 0.209 138 L C 2.714 179.619 176.870 0.059 0.000 1.083 138 L CA 1.598 56.470 54.840 0.052 0.000 0.752 138 L CB -0.553 41.529 42.059 0.037 0.000 0.899 138 L HN 0.754 nan 8.230 nan 0.000 0.433 139 E N -0.488 119.740 120.200 0.046 0.000 2.152 139 E HA -0.187 4.163 4.350 0.000 0.000 0.192 139 E C 2.089 178.720 176.600 0.052 0.000 0.983 139 E CA 0.839 57.266 56.400 0.046 0.000 0.818 139 E CB 0.055 29.775 29.700 0.033 0.000 0.758 139 E HN 0.431 nan 8.360 nan 0.000 0.467 140 E N 0.183 120.412 120.200 0.048 0.000 2.107 140 E HA -0.106 4.244 4.350 0.000 0.000 0.191 140 E C 1.965 178.600 176.600 0.059 0.000 0.982 140 E CA 0.889 57.315 56.400 0.043 0.000 0.809 140 E CB -0.047 29.672 29.700 0.032 0.000 0.756 140 E HN 0.262 nan 8.360 nan 0.000 0.459 141 A N 0.849 123.724 122.820 0.092 0.000 1.930 141 A HA -0.186 4.134 4.320 0.000 0.000 0.217 141 A C 2.049 179.786 177.584 0.255 0.000 1.175 141 A CA 1.057 53.188 52.037 0.157 0.000 0.627 141 A CB -0.198 18.919 19.000 0.195 0.000 0.815 141 A HN 0.080 nan 8.150 nan 0.000 0.443 142 Q N -0.644 119.275 119.800 0.198 0.000 2.230 142 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 142 Q C 2.140 178.237 176.000 0.162 0.000 0.963 142 Q CA 0.929 56.853 55.803 0.202 0.000 0.866 142 Q CB -0.428 28.379 28.738 0.115 0.000 0.931 142 Q HN 0.665 nan 8.270 nan 0.000 0.452 143 R N 0.516 121.077 120.500 0.102 0.000 2.092 143 R HA -0.030 4.310 4.340 0.000 0.000 0.231 143 R C 2.104 178.430 176.300 0.043 0.000 1.119 143 R CA 0.746 56.884 56.100 0.063 0.000 0.970 143 R CB -0.193 30.130 30.300 0.038 0.000 0.864 143 R HN 0.252 nan 8.270 nan 0.000 0.440 144 I N -0.962 119.616 120.570 0.014 0.000 2.252 144 I HA -0.238 3.933 4.170 0.000 0.000 0.245 144 I C 1.662 177.707 176.117 -0.120 0.000 1.102 144 I CA 1.235 62.478 61.300 -0.095 0.000 1.385 144 I CB -0.209 37.677 38.000 -0.190 0.000 1.064 144 I HN 0.222 nan 8.210 nan 0.000 0.414 145 W N 0.822 122.131 121.300 0.014 0.000 2.800 145 W HA -0.057 4.603 4.660 0.000 0.000 0.249 145 W C 2.408 178.930 176.519 0.006 0.000 1.294 145 W CA 0.372 57.723 57.345 0.010 0.000 1.402 145 W CB 0.123 29.589 29.460 0.011 0.000 1.126 145 W HN -0.055 nan 8.180 nan 0.000 0.652 146 K N -0.629 119.889 120.400 0.197 0.000 2.244 146 K HA -0.017 4.303 4.320 0.000 0.000 0.200 146 K C 2.106 178.749 176.600 0.072 0.000 1.052 146 K CA 0.602 56.963 56.287 0.124 0.000 0.980 146 K CB -0.004 32.552 32.500 0.093 0.000 0.838 146 K HN -0.034 nan 8.250 nan 0.000 0.481 147 Q N 0.631 120.457 119.800 0.044 0.000 2.119 147 Q HA -0.056 4.284 4.340 0.000 0.000 0.201 147 Q C -0.025 175.980 176.000 0.007 0.000 0.972 147 Q CA 1.237 57.050 55.803 0.017 0.000 0.847 147 Q CB 0.212 28.950 28.738 -0.001 0.000 0.903 147 Q HN 0.039 nan 8.270 nan 0.000 0.433 148 K N -0.265 120.133 120.400 -0.003 0.000 2.221 148 K HA 0.213 4.533 4.320 0.000 0.000 0.258 148 K C 0.197 176.821 176.600 0.040 0.000 0.944 148 K CA -0.210 56.070 56.287 -0.012 0.000 0.823 148 K CB 2.083 34.539 32.500 -0.073 0.000 1.113 148 K HN -0.144 nan 8.250 nan 0.000 0.431 149 S N 1.362 117.088 115.700 0.043 0.000 2.272 149 S HA 0.109 4.579 4.470 0.000 0.000 0.161 149 S C 0.726 175.397 174.600 0.119 0.000 1.293 149 S CA 0.637 58.885 58.200 0.080 0.000 2.027 149 S CB -0.037 63.191 63.200 0.047 0.000 0.565 149 S HN 0.685 nan 8.310 nan 0.000 0.364 150 A N 0.812 123.677 122.820 0.076 0.000 2.988 150 A HA 0.381 4.701 4.320 0.000 0.000 0.288 150 A C 0.203 177.796 177.584 0.015 0.000 1.385 150 A CA -0.277 51.810 52.037 0.083 0.000 1.001 150 A CB -0.262 18.770 19.000 0.054 0.000 1.071 150 A HN 0.605 nan 8.150 nan 0.000 0.608 151 E N 0.056 120.244 120.200 -0.020 0.000 2.685 151 E HA 0.288 4.638 4.350 0.000 0.000 0.208 151 E C -0.881 175.622 176.600 -0.162 0.000 0.996 151 E CA 0.129 56.472 56.400 -0.095 0.000 1.054 151 E CB 0.423 30.079 29.700 -0.074 0.000 1.075 151 E HN 0.624 nan 8.360 nan 0.000 0.460 152 I N 0.529 121.001 120.570 -0.163 0.000 2.608 152 I HA 0.232 4.402 4.170 0.000 0.000 0.295 152 I C -0.523 175.529 176.117 -0.107 0.000 1.049 152 I CA -1.110 60.054 61.300 -0.227 0.000 1.063 152 I CB 1.417 39.086 38.000 -0.552 0.000 1.248 152 I HN -0.065 nan 8.210 nan 0.000 0.424 153 Y N 6.041 126.336 120.300 -0.008 0.000 2.526 153 Y HA 0.153 4.703 4.550 0.000 0.000 0.330 153 Y C -1.667 174.317 175.900 0.140 0.000 1.156 153 Y CA -1.305 56.831 58.100 0.060 0.000 1.419 153 Y CB -0.095 38.389 38.460 0.039 0.000 1.250 153 Y HN 0.296 nan 8.280 nan 0.000 0.540 154 P HA 0.177 nan 4.420 nan 0.000 0.276 154 P C -0.754 176.697 177.300 0.251 0.000 1.230 154 P CA -0.192 63.100 63.100 0.320 0.000 0.776 154 P CB 0.853 32.682 31.700 0.214 0.000 0.888 155 I N -0.537 120.179 120.570 0.245 0.000 2.412 155 I HA 0.457 4.627 4.170 0.000 0.000 0.296 155 I C 0.399 176.579 176.117 0.104 0.000 0.987 155 I CA -1.249 60.148 61.300 0.161 0.000 1.180 155 I CB 1.070 39.168 38.000 0.163 0.000 1.340 155 I HN 0.124 nan 8.210 nan 0.000 0.455 156 M N 3.207 122.846 119.600 0.065 0.000 2.202 156 M HA 0.147 4.627 4.480 0.000 0.000 0.316 156 M C 0.351 176.663 176.300 0.020 0.000 1.138 156 M CA -0.051 55.271 55.300 0.036 0.000 1.151 156 M CB 0.265 32.878 32.600 0.022 0.000 1.422 156 M HN 0.645 nan 8.290 nan 0.000 0.471 157 D N 1.756 122.161 120.400 0.008 0.000 2.493 157 D HA -0.060 4.580 4.640 0.000 0.000 0.240 157 D C 0.640 176.936 176.300 -0.007 0.000 1.142 157 D CA 0.554 54.554 54.000 -0.000 0.000 0.872 157 D CB 0.817 41.614 40.800 -0.006 0.000 1.173 157 D HN 0.515 nan 8.370 nan 0.000 0.467 158 K N 1.703 122.098 120.400 -0.007 0.000 2.152 158 K HA -0.172 4.148 4.320 0.000 0.000 0.206 158 K C 1.924 178.511 176.600 -0.021 0.000 1.048 158 K CA 1.397 57.673 56.287 -0.017 0.000 0.933 158 K CB 0.069 32.563 32.500 -0.011 0.000 0.721 158 K HN 0.440 nan 8.250 nan 0.000 0.447 159 S N -0.501 115.190 115.700 -0.016 0.000 2.428 159 S HA -0.085 4.385 4.470 0.000 0.000 0.230 159 S C 1.802 176.391 174.600 -0.018 0.000 1.014 159 S CA 1.322 59.512 58.200 -0.016 0.000 0.957 159 S CB 0.049 63.242 63.200 -0.012 0.000 0.784 159 S HN 0.363 nan 8.310 nan 0.000 0.499 160 S N 1.096 116.785 115.700 -0.018 0.000 2.554 160 S HA 0.236 4.706 4.470 0.000 0.000 0.227 160 S C 0.703 175.290 174.600 -0.022 0.000 1.050 160 S CA -0.782 57.407 58.200 -0.018 0.000 0.927 160 S CB -0.412 62.779 63.200 -0.013 0.000 0.859 160 S HN 0.725 nan 8.310 nan 0.000 0.494 161 R N 2.145 122.629 120.500 -0.026 0.000 2.643 161 R HA 0.366 4.706 4.340 0.000 0.000 0.270 161 R C -0.672 175.601 176.300 -0.045 0.000 1.061 161 R CA 0.537 56.618 56.100 -0.032 0.000 1.107 161 R CB -0.235 30.043 30.300 -0.037 0.000 0.999 161 R HN 0.170 nan 8.270 nan 0.000 0.460 162 T N 0.631 115.159 114.554 -0.044 0.000 3.401 162 T HA 0.301 4.651 4.350 0.000 0.000 0.341 162 T C -0.072 174.599 174.700 -0.048 0.000 1.674 162 T CA -0.937 61.132 62.100 -0.051 0.000 1.600 162 T CB 0.220 69.055 68.868 -0.056 0.000 0.974 162 T HN 0.559 nan 8.240 nan 0.000 0.672 163 R N 1.374 121.834 120.500 -0.066 0.000 2.442 163 R HA 0.472 4.812 4.340 0.000 0.000 0.291 163 R C -0.741 175.633 176.300 0.123 0.000 1.069 163 R CA -0.540 55.540 56.100 -0.034 0.000 1.022 163 R CB 0.446 30.508 30.300 -0.396 0.000 0.976 163 R HN 0.347 nan 8.270 nan 0.000 0.443 164 L N 1.950 123.345 121.223 0.287 0.000 2.346 164 L HA 0.650 4.991 4.340 0.000 0.000 0.274 164 L C -0.606 176.633 176.870 0.614 0.000 1.007 164 L CA -0.231 54.814 54.840 0.341 0.000 0.818 164 L CB 2.012 44.090 42.059 0.031 0.000 1.284 164 L HN 0.789 nan 8.230 nan 0.000 0.424 165 A N 2.982 126.090 122.820 0.479 0.000 2.498 165 A HA 0.854 5.174 4.320 0.000 0.000 0.298 165 A C -1.950 175.636 177.584 0.003 0.000 1.075 165 A CA -0.483 51.706 52.037 0.254 0.000 0.714 165 A CB 1.726 20.756 19.000 0.049 0.000 1.299 165 A HN 0.578 nan 8.150 nan 0.000 0.407 166 L N 1.880 122.872 121.223 -0.386 0.000 2.381 166 L HA 0.765 5.105 4.340 0.000 0.000 0.274 166 L C -1.440 175.154 176.870 -0.460 0.000 0.988 166 L CA -0.237 54.268 54.840 -0.559 0.000 0.824 166 L CB 1.292 42.656 42.059 -1.157 0.000 1.263 166 L HN 0.589 nan 8.230 nan 0.000 0.410 167 I N 6.293 126.662 120.570 -0.335 0.000 2.362 167 I HA 0.420 4.590 4.170 0.000 0.000 0.289 167 I C -0.663 175.271 176.117 -0.306 0.000 0.994 167 I CA -0.369 60.742 61.300 -0.314 0.000 1.158 167 I CB 1.595 39.479 38.000 -0.193 0.000 1.315 167 I HN 0.507 nan 8.210 nan 0.000 0.451 168 I N 6.239 126.577 120.570 -0.386 0.000 2.355 168 I HA 0.319 4.490 4.170 0.000 0.000 0.288 168 I C -0.618 175.422 176.117 -0.128 0.000 0.999 168 I CA -0.401 60.754 61.300 -0.241 0.000 1.163 168 I CB 1.652 39.512 38.000 -0.234 0.000 1.316 168 I HN 0.547 nan 8.210 nan 0.000 0.454 169 C N 6.418 125.665 119.300 -0.089 0.000 2.364 169 C HA 0.459 4.919 4.460 0.000 0.000 0.324 169 C C -0.469 174.477 174.990 -0.073 0.000 1.234 169 C CA -0.619 58.366 59.018 -0.056 0.000 1.417 169 C CB 0.306 28.008 27.740 -0.063 0.000 2.101 169 C HN 0.810 nan 8.230 nan 0.000 0.466 170 N N 3.626 122.291 118.700 -0.058 0.000 2.437 170 N HA 0.296 5.036 4.740 0.000 0.000 0.259 170 N C 0.435 175.812 175.510 -0.220 0.000 0.983 170 N CA -0.127 52.793 53.050 -0.218 0.000 0.937 170 N CB 1.535 39.892 38.487 -0.216 0.000 1.122 170 N HN 0.905 nan 8.380 nan 0.000 0.499 171 E N 2.190 122.212 120.200 -0.297 0.000 2.354 171 E HA 0.078 4.428 4.350 0.000 0.000 0.203 171 E C -0.397 176.131 176.600 -0.121 0.000 0.841 171 E CA 0.248 56.584 56.400 -0.108 0.000 1.046 171 E CB 0.429 30.094 29.700 -0.058 0.000 1.040 171 E HN 0.381 nan 8.360 nan 0.000 0.504 172 E N 0.230 120.251 120.200 -0.298 0.000 2.134 172 E HA 0.377 4.727 4.350 0.000 0.000 0.278 172 E C -1.543 174.854 176.600 -0.339 0.000 0.959 172 E CA -0.397 55.905 56.400 -0.162 0.000 0.783 172 E CB 0.996 30.641 29.700 -0.092 0.000 1.095 172 E HN 0.088 nan 8.360 nan 0.000 0.399 173 F N 1.310 121.300 119.950 0.066 0.000 2.579 173 F HA 0.283 4.810 4.527 0.000 0.000 0.324 173 F C 1.109 176.943 175.800 0.056 0.000 1.058 173 F CA -0.782 57.265 58.000 0.079 0.000 0.944 173 F CB 1.534 40.610 39.000 0.127 0.000 1.245 173 F HN 0.380 nan 8.300 nan 0.000 0.477 174 D N -0.011 120.536 120.400 0.244 0.000 2.097 174 D HA -0.078 4.562 4.640 0.000 0.000 0.197 174 D C 1.375 177.746 176.300 0.118 0.000 0.984 174 D CA 1.594 55.677 54.000 0.138 0.000 0.826 174 D CB 0.014 40.876 40.800 0.102 0.000 0.973 174 D HN 0.364 nan 8.370 nan 0.000 0.460 175 S N -0.772 115.003 115.700 0.124 0.000 2.687 175 S HA 0.247 4.717 4.470 0.000 0.000 0.247 175 S C 0.791 175.401 174.600 0.016 0.000 1.050 175 S CA -0.463 57.767 58.200 0.049 0.000 1.063 175 S CB 1.029 64.231 63.200 0.004 0.000 1.039 175 S HN 0.256 nan 8.310 nan 0.000 0.580 176 I N -0.718 119.872 120.570 0.033 0.000 2.797 176 I HA 0.654 4.824 4.170 0.000 0.000 0.307 176 I C -3.149 172.956 176.117 -0.020 0.000 1.033 176 I CA -3.102 58.136 61.300 -0.102 0.000 1.071 176 I CB 0.755 38.566 38.000 -0.316 0.000 1.255 176 I HN -0.291 nan 8.210 nan 0.000 0.445 177 P HA 0.024 nan 4.420 nan 0.000 0.266 177 P C -0.667 176.802 177.300 0.282 0.000 1.193 177 P CA -0.177 62.979 63.100 0.093 0.000 0.770 177 P CB 0.411 32.140 31.700 0.048 0.000 0.836 178 R N 3.304 123.948 120.500 0.242 0.000 2.537 178 R HA 0.063 4.404 4.340 0.000 0.000 0.280 178 R C 0.095 176.521 176.300 0.210 0.000 1.058 178 R CA 0.052 56.310 56.100 0.262 0.000 1.057 178 R CB 0.267 30.659 30.300 0.154 0.000 0.973 178 R HN 0.438 nan 8.270 nan 0.000 0.438 179 R N 2.871 123.488 120.500 0.195 0.000 3.266 179 R HA 0.099 4.439 4.340 0.000 0.000 0.224 179 R C -0.312 176.014 176.300 0.043 0.000 1.525 179 R CA -0.070 56.068 56.100 0.064 0.000 1.364 179 R CB 0.389 30.691 30.300 0.003 0.000 1.276 179 R HN 0.512 nan 8.270 nan 0.000 0.660 180 T N 0.546 115.128 114.554 0.047 0.000 2.902 180 T HA 0.184 4.534 4.350 0.000 0.000 0.301 180 T C 1.424 176.133 174.700 0.016 0.000 1.012 180 T CA 0.949 63.067 62.100 0.031 0.000 1.151 180 T CB 1.187 70.075 68.868 0.034 0.000 0.946 180 T HN 0.841 nan 8.240 nan 0.000 0.542 181 G N 1.778 110.583 108.800 0.008 0.000 2.195 181 G HA2 -0.206 3.754 3.960 0.000 0.000 0.224 181 G HA3 -0.206 3.754 3.960 0.000 0.000 0.224 181 G C 1.130 176.026 174.900 -0.006 0.000 0.990 181 G CA 0.173 45.274 45.100 0.001 0.000 0.639 181 G HN 1.008 nan 8.290 nan 0.000 0.514 182 A N 0.215 123.031 122.820 -0.007 0.000 1.972 182 A HA 0.188 4.508 4.320 0.000 0.000 0.219 182 A C 1.907 179.478 177.584 -0.021 0.000 1.169 182 A CA 2.372 54.400 52.037 -0.016 0.000 0.635 182 A CB -0.303 18.688 19.000 -0.016 0.000 0.810 182 A HN 0.622 nan 8.150 nan 0.000 0.446 183 E N -0.141 120.049 120.200 -0.018 0.000 2.110 183 E HA -0.114 4.236 4.350 0.000 0.000 0.193 183 E C 1.830 178.417 176.600 -0.021 0.000 0.988 183 E CA 1.355 57.742 56.400 -0.021 0.000 0.804 183 E CB -0.296 29.394 29.700 -0.017 0.000 0.745 183 E HN 0.320 nan 8.360 nan 0.000 0.458 184 V N 1.288 121.192 119.914 -0.017 0.000 2.343 184 V HA -0.238 3.882 4.120 0.000 0.000 0.247 184 V C 1.632 177.713 176.094 -0.021 0.000 1.051 184 V CA 2.032 64.322 62.300 -0.016 0.000 1.036 184 V CB -0.549 31.267 31.823 -0.011 0.000 0.654 184 V HN 0.262 nan 8.190 nan 0.000 0.451 185 D N 0.189 120.576 120.400 -0.022 0.000 2.117 185 D HA -0.107 4.533 4.640 0.000 0.000 0.197 185 D C 2.107 178.385 176.300 -0.037 0.000 0.987 185 D CA 1.341 55.325 54.000 -0.027 0.000 0.829 185 D CB -0.172 40.613 40.800 -0.024 0.000 0.961 185 D HN 0.400 nan 8.370 nan 0.000 0.460 186 I N 0.966 121.513 120.570 -0.039 0.000 2.179 186 I HA -0.252 3.918 4.170 0.000 0.000 0.242 186 I C 2.388 178.478 176.117 -0.046 0.000 1.088 186 I CA 1.128 62.399 61.300 -0.048 0.000 1.357 186 I CB -0.410 37.561 38.000 -0.047 0.000 1.051 186 I HN -0.028 nan 8.210 nan 0.000 0.409 187 T N 0.449 114.981 114.554 -0.036 0.000 2.652 187 T HA -0.162 4.188 4.350 0.000 0.000 0.267 187 T C 1.909 176.587 174.700 -0.036 0.000 1.039 187 T CA 1.670 63.751 62.100 -0.033 0.000 1.153 187 T CB -0.861 67.992 68.868 -0.025 0.000 0.863 187 T HN 0.596 nan 8.240 nan 0.000 0.428 188 G N 1.461 110.240 108.800 -0.035 0.000 2.446 188 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 188 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 188 G C 1.539 176.408 174.900 -0.052 0.000 1.168 188 G CA 0.799 45.876 45.100 -0.038 0.000 0.771 188 G HN 0.282 nan 8.290 nan 0.000 0.551 189 M N 0.706 120.270 119.600 -0.060 0.000 2.200 189 M HA 0.003 4.483 4.480 0.000 0.000 0.265 189 M C 2.716 178.959 176.300 -0.095 0.000 1.066 189 M CA 1.223 56.473 55.300 -0.084 0.000 1.127 189 M CB -1.545 31.005 32.600 -0.084 0.000 1.379 189 M HN 0.154 nan 8.290 nan 0.000 0.420 190 T N 0.988 115.497 114.554 -0.075 0.000 2.708 190 T HA -0.131 4.219 4.350 0.000 0.000 0.266 190 T C 1.907 176.575 174.700 -0.054 0.000 1.037 190 T CA 1.273 63.334 62.100 -0.065 0.000 1.146 190 T CB -0.058 68.780 68.868 -0.050 0.000 0.865 190 T HN 0.182 nan 8.240 nan 0.000 0.435 191 M N 0.634 120.206 119.600 -0.047 0.000 2.117 191 M HA 0.080 4.560 4.480 0.000 0.000 0.262 191 M C 2.325 178.598 176.300 -0.046 0.000 1.065 191 M CA 1.036 56.313 55.300 -0.038 0.000 1.114 191 M CB -1.530 31.051 32.600 -0.031 0.000 1.361 191 M HN 0.216 nan 8.290 nan 0.000 0.408 192 L N 0.528 121.711 121.223 -0.066 0.000 2.017 192 L HA -0.143 4.197 4.340 0.000 0.000 0.208 192 L C 2.171 178.973 176.870 -0.114 0.000 1.073 192 L CA 1.718 56.506 54.840 -0.087 0.000 0.745 192 L CB -0.691 41.304 42.059 -0.107 0.000 0.894 192 L HN 0.220 nan 8.230 nan 0.000 0.432 193 L N -0.989 120.143 121.223 -0.153 0.000 2.093 193 L HA -0.199 4.141 4.340 0.000 0.000 0.208 193 L C 2.679 179.566 176.870 0.030 0.000 1.085 193 L CA 1.196 55.930 54.840 -0.177 0.000 0.755 193 L CB -0.608 41.297 42.059 -0.256 0.000 0.904 193 L HN 0.425 nan 8.230 nan 0.000 0.435 194 Q N -0.156 119.649 119.800 0.009 0.000 2.084 194 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 194 Q C 1.996 178.008 176.000 0.019 0.000 0.978 194 Q CA 1.289 57.110 55.803 0.029 0.000 0.844 194 Q CB -0.128 28.613 28.738 0.005 0.000 0.898 194 Q HN 0.521 nan 8.270 nan 0.000 0.426 195 N N 0.742 119.442 118.700 -0.000 0.000 2.205 195 N HA -0.138 4.602 4.740 0.000 0.000 0.186 195 N C 1.545 177.061 175.510 0.010 0.000 1.015 195 N CA 1.048 54.096 53.050 -0.003 0.000 0.862 195 N CB -0.118 38.359 38.487 -0.016 0.000 0.986 195 N HN 0.254 nan 8.380 nan 0.000 0.429 196 L N -0.799 120.446 121.223 0.037 0.000 2.591 196 L HA 0.178 4.518 4.340 0.000 0.000 0.228 196 L C 1.157 178.051 176.870 0.039 0.000 1.133 196 L CA 0.282 55.172 54.840 0.084 0.000 0.880 196 L CB -0.065 42.068 42.059 0.124 0.000 1.033 196 L HN 0.230 nan 8.230 nan 0.000 0.450 197 G N -1.454 107.341 108.800 -0.009 0.000 2.148 197 G HA2 -0.260 3.700 3.960 0.000 0.000 0.203 197 G HA3 -0.260 3.700 3.960 0.000 0.000 0.203 197 G C -0.220 174.527 174.900 -0.254 0.000 0.993 197 G CA -0.667 44.341 45.100 -0.153 0.000 0.661 197 G HN 0.192 nan 8.290 nan 0.000 0.518 198 Y N 1.510 121.803 120.300 -0.012 0.000 2.323 198 Y HA 0.612 5.162 4.550 0.000 0.000 0.331 198 Y C 0.923 176.828 175.900 0.008 0.000 1.092 198 Y CA -0.508 57.601 58.100 0.016 0.000 1.150 198 Y CB 1.781 40.254 38.460 0.022 0.000 1.200 198 Y HN 0.092 nan 8.280 nan 0.000 0.472 199 S N 2.616 118.408 115.700 0.154 0.000 2.474 199 S HA 0.364 4.834 4.470 0.000 0.000 0.276 199 S C -0.420 174.258 174.600 0.129 0.000 1.227 199 S CA -0.737 57.523 58.200 0.100 0.000 1.050 199 S CB 0.212 63.446 63.200 0.058 0.000 0.939 199 S HN 0.369 nan 8.310 nan 0.000 0.490 200 V N 3.679 123.640 119.914 0.078 0.000 2.370 200 V HA 0.301 4.421 4.120 0.000 0.000 0.279 200 V C -0.005 176.105 176.094 0.025 0.000 1.029 200 V CA -0.814 61.515 62.300 0.048 0.000 0.870 200 V CB 1.514 33.338 31.823 0.002 0.000 0.984 200 V HN 0.697 nan 8.190 nan 0.000 0.451 201 D N 3.591 124.005 120.400 0.023 0.000 2.232 201 D HA 0.466 5.106 4.640 0.000 0.000 0.242 201 D C -0.719 175.543 176.300 -0.064 0.000 1.093 201 D CA -0.033 53.967 54.000 -0.000 0.000 0.845 201 D CB 1.940 42.768 40.800 0.046 0.000 1.124 201 D HN 0.284 nan 8.370 nan 0.000 0.467 202 V N 5.186 125.067 119.914 -0.056 0.000 2.384 202 V HA 0.392 4.512 4.120 0.000 0.000 0.287 202 V C 0.089 176.141 176.094 -0.071 0.000 1.020 202 V CA -0.748 61.505 62.300 -0.078 0.000 0.850 202 V CB 1.496 33.280 31.823 -0.064 0.000 0.987 202 V HN 0.345 nan 8.190 nan 0.000 0.436 203 K N 4.452 124.796 120.400 -0.092 0.000 2.345 203 K HA 0.656 4.976 4.320 0.000 0.000 0.255 203 K C -0.963 175.590 176.600 -0.079 0.000 0.934 203 K CA -0.719 55.523 56.287 -0.074 0.000 0.801 203 K CB 3.015 35.473 32.500 -0.071 0.000 1.137 203 K HN 0.563 nan 8.250 nan 0.000 0.424 204 K N 1.640 121.998 120.400 -0.069 0.000 2.375 204 K HA 0.330 4.650 4.320 0.000 0.000 0.249 204 K C -0.600 175.945 176.600 -0.092 0.000 0.942 204 K CA -0.957 55.280 56.287 -0.083 0.000 0.806 204 K CB 1.364 33.817 32.500 -0.078 0.000 1.227 204 K HN 0.532 nan 8.250 nan 0.000 0.430 205 N N 1.640 120.258 118.700 -0.137 0.000 2.641 205 N HA -0.198 4.542 4.740 0.000 0.000 0.267 205 N C -1.203 174.240 175.510 -0.110 0.000 1.087 205 N CA 0.844 53.785 53.050 -0.182 0.000 0.731 205 N CB -1.138 37.241 38.487 -0.180 0.000 0.886 205 N HN 0.477 nan 8.380 nan 0.000 0.547 206 L N -0.008 121.169 121.223 -0.076 0.000 2.342 206 L HA 0.502 4.842 4.340 0.000 0.000 0.271 206 L C 1.395 178.273 176.870 0.014 0.000 1.008 206 L CA -0.935 53.893 54.840 -0.020 0.000 0.818 206 L CB 1.793 43.854 42.059 0.003 0.000 1.296 206 L HN 0.275 nan 8.230 nan 0.000 0.427 207 T N -1.387 113.186 114.554 0.032 0.000 2.766 207 T HA 0.273 4.623 4.350 0.000 0.000 0.295 207 T C 1.234 175.975 174.700 0.068 0.000 1.024 207 T CA 0.007 62.144 62.100 0.061 0.000 1.018 207 T CB 1.279 70.179 68.868 0.054 0.000 1.002 207 T HN 0.665 nan 8.240 nan 0.000 0.532 208 A N 0.646 123.512 122.820 0.077 0.000 1.940 208 A HA -0.041 4.279 4.320 0.000 0.000 0.219 208 A C 2.698 180.316 177.584 0.057 0.000 1.176 208 A CA 2.123 54.200 52.037 0.066 0.000 0.631 208 A CB -1.453 17.583 19.000 0.060 0.000 0.814 208 A HN 0.896 nan 8.150 nan 0.000 0.446 209 S N -0.410 115.321 115.700 0.052 0.000 2.368 209 S HA -0.176 4.294 4.470 0.000 0.000 0.225 209 S C 1.667 176.294 174.600 0.044 0.000 1.030 209 S CA 1.637 59.864 58.200 0.044 0.000 0.999 209 S CB -0.481 62.741 63.200 0.037 0.000 0.844 209 S HN 0.584 nan 8.310 nan 0.000 0.459 210 D N 0.947 121.373 120.400 0.043 0.000 2.144 210 D HA -0.045 4.595 4.640 0.000 0.000 0.200 210 D C 1.983 178.314 176.300 0.052 0.000 0.978 210 D CA 1.051 55.074 54.000 0.039 0.000 0.833 210 D CB -0.322 40.495 40.800 0.027 0.000 0.961 210 D HN 0.462 nan 8.370 nan 0.000 0.470 211 M N 0.260 119.902 119.600 0.070 0.000 2.117 211 M HA -0.130 4.350 4.480 0.000 0.000 0.262 211 M C 2.207 178.575 176.300 0.114 0.000 1.065 211 M CA 1.207 56.572 55.300 0.107 0.000 1.114 211 M CB -0.347 32.341 32.600 0.147 0.000 1.361 211 M HN -0.053 nan 8.290 nan 0.000 0.408 212 T N 0.075 114.682 114.554 0.088 0.000 2.708 212 T HA -0.132 4.218 4.350 0.000 0.000 0.266 212 T C 1.763 176.512 174.700 0.081 0.000 1.037 212 T CA 1.974 64.124 62.100 0.082 0.000 1.146 212 T CB -0.423 68.481 68.868 0.060 0.000 0.865 212 T HN 0.411 nan 8.240 nan 0.000 0.435 213 T N 1.498 116.090 114.554 0.063 0.000 2.720 213 T HA -0.113 4.237 4.350 0.000 0.000 0.268 213 T C 1.999 176.739 174.700 0.068 0.000 1.037 213 T CA 1.331 63.462 62.100 0.052 0.000 1.144 213 T CB -0.277 68.612 68.868 0.034 0.000 0.864 213 T HN 0.261 nan 8.240 nan 0.000 0.444 214 E N 0.547 120.791 120.200 0.074 0.000 2.072 214 E HA -0.023 4.328 4.350 0.000 0.000 0.191 214 E C 1.929 178.611 176.600 0.136 0.000 0.985 214 E CA 0.509 56.958 56.400 0.083 0.000 0.801 214 E CB -0.472 29.255 29.700 0.045 0.000 0.750 214 E HN 0.189 nan 8.360 nan 0.000 0.452 215 L N 0.773 122.084 121.223 0.145 0.000 2.056 215 L HA -0.089 4.251 4.340 0.000 0.000 0.207 215 L C 2.157 179.173 176.870 0.243 0.000 1.078 215 L CA 1.742 56.703 54.840 0.200 0.000 0.749 215 L CB -0.683 41.492 42.059 0.192 0.000 0.901 215 L HN 0.183 nan 8.230 nan 0.000 0.433 216 E N -1.054 119.258 120.200 0.185 0.000 2.077 216 E HA -0.216 4.134 4.350 0.000 0.000 0.193 216 E C 2.207 178.953 176.600 0.243 0.000 0.989 216 E CA 1.200 57.720 56.400 0.200 0.000 0.800 216 E CB -0.073 29.690 29.700 0.106 0.000 0.746 216 E HN 0.503 nan 8.360 nan 0.000 0.452 217 A N 0.267 123.183 122.820 0.160 0.000 1.902 217 A HA -0.189 4.131 4.320 0.000 0.000 0.217 217 A C 1.999 179.728 177.584 0.241 0.000 1.181 217 A CA 1.234 53.357 52.037 0.144 0.000 0.623 217 A CB -0.814 18.246 19.000 0.099 0.000 0.818 217 A HN 0.460 nan 8.150 nan 0.000 0.443 218 F N 0.970 121.000 119.950 0.135 0.000 2.134 218 F HA -0.064 4.463 4.527 0.000 0.000 0.299 218 F C 2.486 178.449 175.800 0.271 0.000 1.097 218 F CA 1.141 59.245 58.000 0.172 0.000 1.264 218 F CB -0.377 38.705 39.000 0.136 0.000 1.001 218 F HN 0.234 nan 8.300 nan 0.000 0.479 219 A N -1.338 121.644 122.820 0.270 0.000 2.070 219 A HA -0.204 4.116 4.320 0.000 0.000 0.220 219 A C 1.445 179.053 177.584 0.040 0.000 1.159 219 A CA 1.785 53.883 52.037 0.102 0.000 0.656 219 A CB -1.101 17.969 19.000 0.116 0.000 0.800 219 A HN 0.606 nan 8.150 nan 0.000 0.453 220 H N -0.806 118.294 119.070 0.050 0.000 2.539 220 H HA 0.187 4.743 4.556 0.000 0.000 0.269 220 H C 0.328 175.653 175.328 -0.005 0.000 0.980 220 H CA -0.152 55.913 56.048 0.028 0.000 1.152 220 H CB 0.238 30.017 29.762 0.028 0.000 1.407 220 H HN 0.179 nan 8.280 nan 0.000 0.564 221 R N 2.050 122.570 120.500 0.033 0.000 2.522 221 R HA -0.008 4.332 4.340 0.000 0.000 0.284 221 R C -1.660 174.558 176.300 -0.137 0.000 1.032 221 R CA -1.096 54.931 56.100 -0.121 0.000 1.049 221 R CB 0.150 30.229 30.300 -0.368 0.000 0.956 221 R HN 0.292 nan 8.270 nan 0.000 0.422 222 P HA -0.094 nan 4.420 nan 0.000 0.222 222 P C 0.248 177.486 177.300 -0.104 0.000 1.147 222 P CA 1.007 64.065 63.100 -0.070 0.000 0.790 222 P CB 0.405 32.078 31.700 -0.045 0.000 0.780 223 E N -0.987 119.096 120.200 -0.195 0.000 2.204 223 E HA -0.177 4.173 4.350 0.000 0.000 0.195 223 E C 2.016 178.514 176.600 -0.170 0.000 0.990 223 E CA 0.805 57.088 56.400 -0.195 0.000 0.821 223 E CB -0.692 28.865 29.700 -0.239 0.000 0.750 223 E HN 0.422 nan 8.360 nan 0.000 0.477 224 H N 0.392 119.395 119.070 -0.112 0.000 2.457 224 H HA -0.066 4.490 4.556 0.000 0.000 0.297 224 H C 1.883 177.174 175.328 -0.061 0.000 1.092 224 H CA 1.118 57.104 56.048 -0.102 0.000 1.309 224 H CB 0.047 29.717 29.762 -0.154 0.000 1.382 224 H HN 0.116 nan 8.280 nan 0.000 0.535 225 K N 0.730 121.159 120.400 0.049 0.000 2.097 225 K HA -0.088 4.232 4.320 0.000 0.000 0.206 225 K C 0.945 177.553 176.600 0.014 0.000 1.049 225 K CA 1.665 57.965 56.287 0.021 0.000 0.933 225 K CB 0.196 32.697 32.500 0.002 0.000 0.717 225 K HN 0.338 nan 8.250 nan 0.000 0.442 226 T N -1.646 112.909 114.554 0.002 0.000 3.258 226 T HA 0.197 4.547 4.350 0.000 0.000 0.263 226 T C 0.058 174.759 174.700 0.003 0.000 0.983 226 T CA -0.655 61.444 62.100 -0.001 0.000 0.907 226 T CB 0.595 69.454 68.868 -0.015 0.000 1.096 226 T HN -0.061 nan 8.240 nan 0.000 0.556 227 S N 1.115 116.832 115.700 0.028 0.000 2.638 227 S HA 0.507 4.977 4.470 0.000 0.000 0.302 227 S C -0.181 174.453 174.600 0.058 0.000 1.096 227 S CA -0.617 57.610 58.200 0.045 0.000 0.953 227 S CB 1.496 64.754 63.200 0.098 0.000 1.107 227 S HN 0.445 nan 8.310 nan 0.000 0.503 228 D N 0.196 120.632 120.400 0.060 0.000 2.433 228 D HA 0.253 4.893 4.640 0.000 0.000 0.211 228 D C 0.212 176.550 176.300 0.063 0.000 1.114 228 D CA 0.092 54.132 54.000 0.066 0.000 0.837 228 D CB 0.118 40.961 40.800 0.071 0.000 0.984 228 D HN 0.468 nan 8.370 nan 0.000 0.505 229 S N -2.476 113.292 115.700 0.113 0.000 2.645 229 S HA 0.601 5.071 4.470 0.000 0.000 0.268 229 S C -0.984 173.788 174.600 0.287 0.000 1.110 229 S CA -0.817 57.459 58.200 0.127 0.000 0.823 229 S CB 1.900 65.205 63.200 0.176 0.000 1.091 229 S HN 0.037 nan 8.310 nan 0.000 0.466 230 T N 0.118 114.771 114.554 0.165 0.000 2.853 230 T HA 0.709 5.059 4.350 0.000 0.000 0.311 230 T C -2.214 172.439 174.700 -0.077 0.000 1.307 230 T CA -0.458 61.786 62.100 0.240 0.000 1.019 230 T CB 0.930 69.962 68.868 0.273 0.000 1.264 230 T HN 0.504 nan 8.240 nan 0.000 0.497 231 F N 2.899 122.750 119.950 -0.164 0.000 2.507 231 F HA 0.694 5.221 4.527 0.000 0.000 0.325 231 F C -0.667 175.001 175.800 -0.220 0.000 1.116 231 F CA -0.978 56.869 58.000 -0.255 0.000 0.930 231 F CB 1.763 40.496 39.000 -0.444 0.000 1.146 231 F HN 0.205 nan 8.300 nan 0.000 0.447 232 L N 4.713 125.885 121.223 -0.084 0.000 2.333 232 L HA 0.620 4.960 4.340 0.000 0.000 0.280 232 L C -0.701 176.054 176.870 -0.191 0.000 1.004 232 L CA -0.832 53.870 54.840 -0.231 0.000 0.820 232 L CB 1.490 43.470 42.059 -0.131 0.000 1.247 232 L HN 0.250 nan 8.230 nan 0.000 0.416 233 V N 4.065 123.754 119.914 -0.374 0.000 2.444 233 V HA 0.517 4.637 4.120 0.000 0.000 0.294 233 V C -0.620 175.205 176.094 -0.449 0.000 1.022 233 V CA -0.551 61.604 62.300 -0.242 0.000 0.850 233 V CB 1.708 33.440 31.823 -0.152 0.000 0.992 233 V HN 0.403 nan 8.190 nan 0.000 0.426 234 F N 4.679 124.598 119.950 -0.053 0.000 2.467 234 F HA 0.759 5.286 4.527 0.000 0.000 0.336 234 F C 0.132 175.918 175.800 -0.024 0.000 1.123 234 F CA -0.622 57.354 58.000 -0.040 0.000 0.964 234 F CB 1.943 40.925 39.000 -0.031 0.000 1.136 234 F HN 0.250 nan 8.300 nan 0.000 0.447 235 M N 3.553 123.227 119.600 0.124 0.000 2.165 235 M HA 0.548 5.028 4.480 0.000 0.000 0.283 235 M C -0.606 175.745 176.300 0.086 0.000 0.978 235 M CA -0.293 55.051 55.300 0.074 0.000 0.948 235 M CB 2.224 34.834 32.600 0.016 0.000 1.599 235 M HN 0.619 nan 8.290 nan 0.000 0.450 236 S N -0.008 115.747 115.700 0.092 0.000 2.683 236 S HA 0.471 4.941 4.470 0.000 0.000 0.269 236 S C -1.459 173.168 174.600 0.044 0.000 1.165 236 S CA -0.770 57.524 58.200 0.157 0.000 0.840 236 S CB 1.294 64.639 63.200 0.241 0.000 1.169 236 S HN 0.759 nan 8.310 nan 0.000 0.490 237 H N 0.197 119.315 119.070 0.080 0.000 2.690 237 H HA 0.524 5.080 4.556 0.000 0.000 0.365 237 H C 0.585 175.856 175.328 -0.094 0.000 1.142 237 H CA 0.993 56.972 56.048 -0.115 0.000 1.417 237 H CB 0.795 30.326 29.762 -0.385 0.000 1.446 237 H HN 0.801 nan 8.280 nan 0.000 0.599 238 G N 0.755 109.582 108.800 0.045 0.000 2.690 238 G HA2 0.548 4.508 3.960 0.000 0.000 0.293 238 G HA3 0.548 4.508 3.960 0.000 0.000 0.293 238 G C -0.804 174.060 174.900 -0.061 0.000 1.399 238 G CA -0.686 44.393 45.100 -0.034 0.000 0.890 238 G HN 0.638 nan 8.290 nan 0.000 0.485 239 I N -1.966 118.551 120.570 -0.087 0.000 3.294 239 I HA 0.722 4.892 4.170 0.000 0.000 0.311 239 I C 1.500 177.590 176.117 -0.044 0.000 1.111 239 I CA -1.368 59.895 61.300 -0.061 0.000 0.976 239 I CB 1.957 39.919 38.000 -0.064 0.000 1.260 239 I HN 0.498 nan 8.210 nan 0.000 0.474 240 R N 1.252 121.735 120.500 -0.029 0.000 2.119 240 R HA -0.185 4.155 4.340 0.000 0.000 0.246 240 R C 1.575 177.857 176.300 -0.030 0.000 1.146 240 R CA 2.293 58.378 56.100 -0.025 0.000 0.962 240 R CB -0.544 29.745 30.300 -0.018 0.000 0.863 240 R HN 0.794 nan 8.270 nan 0.000 0.442 241 E N -1.205 118.977 120.200 -0.030 0.000 2.208 241 E HA 0.176 4.526 4.350 0.000 0.000 0.193 241 E C 0.700 177.274 176.600 -0.043 0.000 0.988 241 E CA 1.136 57.518 56.400 -0.030 0.000 0.828 241 E CB 0.280 29.969 29.700 -0.018 0.000 0.763 241 E HN 0.550 nan 8.360 nan 0.000 0.478 242 G N -1.047 107.718 108.800 -0.058 0.000 2.404 242 G HA2 0.182 4.142 3.960 0.000 0.000 0.253 242 G HA3 0.182 4.142 3.960 0.000 0.000 0.253 242 G C -1.444 173.406 174.900 -0.084 0.000 1.253 242 G CA -0.887 44.171 45.100 -0.070 0.000 0.917 242 G HN -0.013 nan 8.290 nan 0.000 0.480 243 I N 0.912 121.431 120.570 -0.085 0.000 2.359 243 I HA 0.381 4.551 4.170 0.000 0.000 0.294 243 I C 0.278 176.365 176.117 -0.050 0.000 0.987 243 I CA -0.592 60.674 61.300 -0.057 0.000 1.225 243 I CB 1.535 39.501 38.000 -0.055 0.000 1.366 243 I HN 0.482 nan 8.210 nan 0.000 0.466 244 C N 5.361 124.635 119.300 -0.044 0.000 2.585 244 C HA 0.470 4.930 4.460 0.000 0.000 0.406 244 C C 1.228 176.333 174.990 0.193 0.000 1.312 244 C CA -0.598 58.394 59.018 -0.044 0.000 1.924 244 C CB -0.580 27.087 27.740 -0.120 0.000 2.578 244 C HN 0.938 nan 8.230 nan 0.000 0.580 245 G N 2.127 111.043 108.800 0.194 0.000 2.580 245 G HA2 0.331 4.291 3.960 0.000 0.000 0.278 245 G HA3 0.331 4.291 3.960 0.000 0.000 0.278 245 G C 0.844 175.951 174.900 0.345 0.000 1.212 245 G CA -0.472 44.761 45.100 0.221 0.000 0.939 245 G HN 0.925 nan 8.290 nan 0.000 0.513 246 K N -0.702 119.806 120.400 0.180 0.000 2.209 246 K HA -0.039 4.281 4.320 0.000 0.000 0.204 246 K C 1.463 178.220 176.600 0.263 0.000 1.048 246 K CA 1.324 57.682 56.287 0.119 0.000 0.940 246 K CB 0.012 32.465 32.500 -0.080 0.000 0.729 246 K HN 0.354 nan 8.250 nan 0.000 0.451 247 K N 0.606 121.132 120.400 0.209 0.000 2.387 247 K HA 0.021 4.341 4.320 0.000 0.000 0.198 247 K C -0.365 176.337 176.600 0.169 0.000 1.022 247 K CA -0.258 56.125 56.287 0.160 0.000 1.128 247 K CB 0.047 32.605 32.500 0.097 0.000 0.853 247 K HN 0.268 nan 8.250 nan 0.000 0.523 248 H N 1.412 120.571 119.070 0.149 0.000 2.964 248 H HA 0.062 4.619 4.556 0.000 0.000 0.328 248 H C -0.214 175.136 175.328 0.037 0.000 1.030 248 H CA 0.121 56.219 56.048 0.083 0.000 1.445 248 H CB 0.545 30.353 29.762 0.078 0.000 1.449 248 H HN 0.079 nan 8.280 nan 0.000 0.581 249 S N 2.261 117.560 115.700 -0.667 0.000 2.607 249 S HA 0.193 4.663 4.470 0.000 0.000 0.273 249 S C 0.723 174.950 174.600 -0.621 0.000 1.148 249 S CA -0.833 57.048 58.200 -0.533 0.000 0.833 249 S CB 1.723 64.794 63.200 -0.215 0.000 1.130 249 S HN 0.816 nan 8.310 nan 0.000 0.470 250 E N 0.205 120.206 120.200 -0.332 0.000 2.110 250 E HA -0.190 4.160 4.350 0.000 0.000 0.193 250 E C 1.627 178.152 176.600 -0.124 0.000 0.988 250 E CA 1.495 57.787 56.400 -0.181 0.000 0.804 250 E CB -0.096 29.547 29.700 -0.094 0.000 0.745 250 E HN 0.695 nan 8.360 nan 0.000 0.458 251 Q N -0.539 119.192 119.800 -0.116 0.000 2.049 251 Q HA -0.028 4.312 4.340 0.000 0.000 0.198 251 Q C 0.395 176.356 176.000 -0.066 0.000 0.971 251 Q CA 0.796 56.556 55.803 -0.072 0.000 0.833 251 Q CB 0.442 29.146 28.738 -0.057 0.000 0.896 251 Q HN 0.018 nan 8.270 nan 0.000 0.434 252 V N 2.376 122.235 119.914 -0.091 0.000 2.289 252 V HA 0.318 4.438 4.120 0.000 0.000 0.272 252 V C -2.483 173.565 176.094 -0.077 0.000 1.026 252 V CA -1.968 60.297 62.300 -0.058 0.000 0.807 252 V CB 0.764 32.568 31.823 -0.033 0.000 1.044 252 V HN 0.027 nan 8.190 nan 0.000 0.443 253 P HA 0.248 nan 4.420 nan 0.000 0.268 253 P C -0.644 176.770 177.300 0.190 0.000 1.205 253 P CA 0.090 63.254 63.100 0.106 0.000 0.771 253 P CB 0.640 32.426 31.700 0.143 0.000 0.858 254 D N 3.165 123.798 120.400 0.389 0.000 2.378 254 D HA 0.315 4.956 4.640 0.000 0.000 0.265 254 D C -1.248 175.149 176.300 0.161 0.000 1.229 254 D CA -0.136 53.998 54.000 0.224 0.000 0.914 254 D CB -0.096 40.828 40.800 0.208 0.000 1.140 254 D HN -0.008 nan 8.370 nan 0.000 0.516 255 I N 2.975 123.596 120.570 0.086 0.000 2.465 255 I HA 0.384 4.554 4.170 0.000 0.000 0.291 255 I C -0.636 175.483 176.117 0.004 0.000 1.014 255 I CA -1.026 60.278 61.300 0.008 0.000 1.093 255 I CB 1.612 39.605 38.000 -0.013 0.000 1.267 255 I HN 0.327 nan 8.210 nan 0.000 0.431 256 L N 6.610 127.821 121.223 -0.020 0.000 2.272 256 L HA 0.416 4.757 4.340 0.000 0.000 0.289 256 L C -0.058 176.764 176.870 -0.080 0.000 1.032 256 L CA 0.010 54.825 54.840 -0.042 0.000 0.810 256 L CB 1.001 43.028 42.059 -0.052 0.000 1.205 256 L HN 0.552 nan 8.230 nan 0.000 0.422 257 Q N 2.998 122.760 119.800 -0.062 0.000 2.259 257 Q HA 0.140 4.480 4.340 0.000 0.000 0.246 257 Q C 0.733 176.687 176.000 -0.077 0.000 0.920 257 Q CA -0.570 55.196 55.803 -0.061 0.000 0.895 257 Q CB 1.803 30.521 28.738 -0.034 0.000 1.220 257 Q HN 0.730 nan 8.270 nan 0.000 0.439 258 L N 3.254 124.437 121.223 -0.066 0.000 2.079 258 L HA -0.250 4.090 4.340 0.000 0.000 0.210 258 L C 1.765 178.697 176.870 0.103 0.000 1.081 258 L CA 1.955 56.789 54.840 -0.009 0.000 0.752 258 L CB -0.727 41.343 42.059 0.018 0.000 0.896 258 L HN 0.785 nan 8.230 nan 0.000 0.433 259 N N -0.367 118.346 118.700 0.020 0.000 2.149 259 N HA -0.227 4.513 4.740 0.000 0.000 0.188 259 N C 1.731 177.289 175.510 0.080 0.000 1.019 259 N CA 1.506 54.569 53.050 0.020 0.000 0.857 259 N CB 0.074 38.542 38.487 -0.032 0.000 0.997 259 N HN 0.515 nan 8.380 nan 0.000 0.426 260 A N 1.218 124.063 122.820 0.042 0.000 1.930 260 A HA -0.049 4.271 4.320 0.000 0.000 0.217 260 A C 2.298 179.916 177.584 0.056 0.000 1.175 260 A CA 0.755 52.817 52.037 0.040 0.000 0.627 260 A CB -0.512 18.495 19.000 0.012 0.000 0.815 260 A HN 0.345 nan 8.150 nan 0.000 0.443 261 I N -1.812 118.775 120.570 0.029 0.000 2.163 261 I HA -0.265 3.905 4.170 0.000 0.000 0.243 261 I C 2.283 178.415 176.117 0.024 0.000 1.085 261 I CA 1.476 62.770 61.300 -0.009 0.000 1.347 261 I CB -0.450 37.445 38.000 -0.175 0.000 1.044 261 I HN 0.294 nan 8.210 nan 0.000 0.408 262 F N 1.246 121.178 119.950 -0.030 0.000 2.095 262 F HA -0.222 4.305 4.527 0.000 0.000 0.298 262 F C 2.330 178.127 175.800 -0.004 0.000 1.104 262 F CA 1.922 59.913 58.000 -0.016 0.000 1.232 262 F CB -0.909 38.075 39.000 -0.027 0.000 0.987 262 F HN 0.101 nan 8.300 nan 0.000 0.475 263 N N -0.264 118.548 118.700 0.188 0.000 2.104 263 N HA -0.214 4.526 4.740 0.000 0.000 0.190 263 N C 1.786 177.343 175.510 0.077 0.000 1.024 263 N CA 1.349 54.464 53.050 0.107 0.000 0.853 263 N CB -0.248 38.286 38.487 0.079 0.000 1.008 263 N HN 0.265 nan 8.380 nan 0.000 0.424 264 M N 0.014 119.659 119.600 0.075 0.000 2.394 264 M HA -0.030 4.450 4.480 0.000 0.000 0.264 264 M C 0.877 177.212 176.300 0.058 0.000 1.073 264 M CA 0.731 56.077 55.300 0.077 0.000 1.111 264 M CB 0.335 32.993 32.600 0.097 0.000 1.401 264 M HN 0.154 nan 8.290 nan 0.000 0.448 265 L N -0.014 121.226 121.223 0.028 0.000 2.693 265 L HA 0.165 4.505 4.340 0.000 0.000 0.235 265 L C 0.814 177.664 176.870 -0.034 0.000 1.127 265 L CA 0.283 55.113 54.840 -0.017 0.000 0.914 265 L CB -1.228 40.796 42.059 -0.058 0.000 1.193 265 L HN 0.425 nan 8.230 nan 0.000 0.502 266 N N -1.609 117.095 118.700 0.007 0.000 2.322 266 N HA -0.025 4.715 4.740 0.000 0.000 0.270 266 N C 0.681 176.187 175.510 -0.005 0.000 1.286 266 N CA 0.056 53.116 53.050 0.017 0.000 0.948 266 N CB 0.629 39.150 38.487 0.057 0.000 1.164 266 N HN -0.196 nan 8.380 nan 0.000 0.551 267 T N -0.690 113.866 114.554 0.003 0.000 2.915 267 T HA -0.139 4.211 4.350 0.000 0.000 0.269 267 T C 1.709 176.403 174.700 -0.010 0.000 1.071 267 T CA 1.151 63.247 62.100 -0.007 0.000 1.132 267 T CB -0.219 68.651 68.868 0.004 0.000 0.878 267 T HN 0.553 nan 8.240 nan 0.000 0.479 268 K N 1.257 121.658 120.400 0.001 0.000 2.025 268 K HA -0.002 4.318 4.320 0.000 0.000 0.207 268 K C 1.714 178.310 176.600 -0.008 0.000 1.049 268 K CA 1.449 57.737 56.287 0.002 0.000 0.933 268 K CB -0.021 32.487 32.500 0.014 0.000 0.714 268 K HN 0.304 nan 8.250 nan 0.000 0.438 269 N N -1.615 117.082 118.700 -0.005 0.000 2.325 269 N HA 0.054 4.794 4.740 0.000 0.000 0.182 269 N C -0.701 174.771 175.510 -0.063 0.000 1.088 269 N CA 0.035 53.081 53.050 -0.008 0.000 0.879 269 N CB 0.925 39.433 38.487 0.034 0.000 0.983 269 N HN 0.049 nan 8.380 nan 0.000 0.471 270 C N 1.630 120.888 119.300 -0.071 0.000 3.498 270 C HA 0.363 4.823 4.460 0.000 0.000 0.218 270 C C -1.720 173.211 174.990 -0.098 0.000 1.284 270 C CA -1.592 57.358 59.018 -0.114 0.000 1.343 270 C CB 0.117 27.787 27.740 -0.118 0.000 1.825 270 C HN 0.223 nan 8.230 nan 0.000 0.518 271 P HA -0.069 nan 4.420 nan 0.000 0.222 271 P C 1.475 178.745 177.300 -0.051 0.000 1.147 271 P CA 1.257 64.323 63.100 -0.056 0.000 0.790 271 P CB 0.212 31.883 31.700 -0.049 0.000 0.780 272 S N -0.352 115.309 115.700 -0.064 0.000 2.447 272 S HA 0.013 4.483 4.470 0.000 0.000 0.233 272 S C 1.582 176.156 174.600 -0.042 0.000 1.006 272 S CA 0.739 58.918 58.200 -0.035 0.000 0.957 272 S CB -0.592 62.606 63.200 -0.003 0.000 0.773 272 S HN 0.198 nan 8.310 nan 0.000 0.507 273 L N 0.958 122.125 121.223 -0.094 0.000 2.700 273 L HA 0.220 4.560 4.340 0.000 0.000 0.234 273 L C 0.761 177.597 176.870 -0.057 0.000 1.156 273 L CA -0.160 54.618 54.840 -0.104 0.000 0.946 273 L CB 0.018 41.954 42.059 -0.205 0.000 1.216 273 L HN 0.081 nan 8.230 nan 0.000 0.493 274 K N 1.560 121.942 120.400 -0.031 0.000 2.511 274 K HA -0.122 4.198 4.320 0.000 0.000 0.280 274 K C -0.064 176.551 176.600 0.024 0.000 1.008 274 K CA 0.638 56.924 56.287 -0.002 0.000 1.050 274 K CB 0.426 32.927 32.500 0.002 0.000 0.889 274 K HN 0.156 nan 8.250 nan 0.000 0.484 275 D N 1.526 121.957 120.400 0.052 0.000 3.046 275 D HA -0.164 4.476 4.640 0.000 0.000 0.210 275 D C -0.894 175.490 176.300 0.141 0.000 1.124 275 D CA 1.297 55.367 54.000 0.116 0.000 0.986 275 D CB -0.600 40.264 40.800 0.107 0.000 1.118 275 D HN 0.590 nan 8.370 nan 0.000 0.416 276 K N 0.359 120.770 120.400 0.017 0.000 2.221 276 K HA 0.486 4.806 4.320 0.000 0.000 0.258 276 K C -2.633 173.817 176.600 -0.250 0.000 0.944 276 K CA -1.763 54.471 56.287 -0.088 0.000 0.823 276 K CB 1.867 34.341 32.500 -0.044 0.000 1.113 276 K HN -0.199 nan 8.250 nan 0.000 0.431 277 P HA -0.009 nan 4.420 nan 0.000 0.264 277 P C -1.273 175.826 177.300 -0.335 0.000 1.193 277 P CA 0.015 62.792 63.100 -0.538 0.000 0.763 277 P CB 0.383 31.685 31.700 -0.663 0.000 0.810 278 K N 2.266 122.483 120.400 -0.304 0.000 2.507 278 K HA 0.406 4.727 4.320 0.000 0.000 0.253 278 K C -1.041 175.341 176.600 -0.363 0.000 0.969 278 K CA -0.742 55.369 56.287 -0.295 0.000 0.908 278 K CB 1.422 33.784 32.500 -0.230 0.000 1.127 278 K HN 0.122 nan 8.250 nan 0.000 0.437 279 V N 5.199 124.797 119.914 -0.525 0.000 2.383 279 V HA 0.378 4.498 4.120 0.000 0.000 0.275 279 V C -0.057 175.832 176.094 -0.341 0.000 1.036 279 V CA -0.688 61.285 62.300 -0.546 0.000 0.889 279 V CB 0.790 31.978 31.823 -1.059 0.000 0.985 279 V HN 0.625 nan 8.190 nan 0.000 0.459 280 I N 6.293 126.743 120.570 -0.199 0.000 2.339 280 I HA 0.487 4.657 4.170 0.000 0.000 0.290 280 I C -0.482 175.650 176.117 0.027 0.000 0.994 280 I CA -0.208 61.053 61.300 -0.066 0.000 1.191 280 I CB 1.538 39.463 38.000 -0.125 0.000 1.343 280 I HN 0.439 nan 8.210 nan 0.000 0.458 281 I N 7.517 128.141 120.570 0.089 0.000 2.378 281 I HA 0.425 4.595 4.170 0.000 0.000 0.291 281 I C -0.620 175.584 176.117 0.145 0.000 0.992 281 I CA -0.337 61.021 61.300 0.097 0.000 1.154 281 I CB 1.549 39.601 38.000 0.086 0.000 1.315 281 I HN 0.388 nan 8.210 nan 0.000 0.448 282 I N 5.822 126.461 120.570 0.115 0.000 2.411 282 I HA 0.254 4.424 4.170 0.000 0.000 0.284 282 I C -0.415 175.746 176.117 0.074 0.000 1.012 282 I CA -0.607 60.766 61.300 0.122 0.000 1.119 282 I CB 1.668 39.715 38.000 0.080 0.000 1.261 282 I HN 0.454 nan 8.210 nan 0.000 0.448 283 Q N 6.324 126.167 119.800 0.072 0.000 2.390 283 Q HA 0.818 5.158 4.340 0.000 0.000 0.249 283 Q C -1.127 174.899 176.000 0.042 0.000 0.996 283 Q CA -0.296 55.532 55.803 0.043 0.000 0.899 283 Q CB 1.303 30.057 28.738 0.027 0.000 1.216 283 Q HN 0.771 nan 8.270 nan 0.000 0.465 284 A N 2.868 125.706 122.820 0.030 0.000 2.583 284 A HA 0.731 5.051 4.320 0.000 0.000 0.298 284 A C -1.078 176.517 177.584 0.018 0.000 1.055 284 A CA -0.355 51.697 52.037 0.026 0.000 0.714 284 A CB 0.377 19.394 19.000 0.027 0.000 1.277 284 A HN 0.940 nan 8.150 nan 0.000 0.406 285 A N 1.043 123.878 122.820 0.024 0.000 2.448 285 A HA 0.578 4.898 4.320 0.000 0.000 0.239 285 A C 0.717 178.299 177.584 -0.002 0.000 1.080 285 A CA 0.200 52.246 52.037 0.014 0.000 0.779 285 A CB 0.071 19.084 19.000 0.022 0.000 1.026 285 A HN 0.819 nan 8.150 nan 0.000 0.499 286 R N 0.479 120.974 120.500 -0.008 0.000 2.629 286 R HA 0.416 4.757 4.340 0.000 0.000 0.386 286 R C 0.417 176.706 176.300 -0.017 0.000 1.071 286 R CA 0.453 56.544 56.100 -0.016 0.000 1.104 286 R CB 0.637 30.928 30.300 -0.014 0.000 1.370 286 R HN 1.212 nan 8.270 nan 0.000 0.574 287 G N -0.045 108.746 108.800 -0.015 0.000 2.362 287 G HA2 -0.107 3.853 3.960 0.000 0.000 0.288 287 G HA3 -0.107 3.853 3.960 0.000 0.000 0.288 287 G C -1.006 173.886 174.900 -0.013 0.000 1.305 287 G CA -0.674 44.417 45.100 -0.015 0.000 0.910 287 G HN 0.014 nan 8.290 nan 0.000 0.518 288 D N -0.061 120.332 120.400 -0.012 0.000 2.367 288 D HA 0.157 4.797 4.640 0.000 0.000 0.207 288 D C 1.182 177.477 176.300 -0.009 0.000 1.034 288 D CA 0.648 54.641 54.000 -0.011 0.000 0.861 288 D CB 0.444 41.237 40.800 -0.011 0.000 0.943 288 D HN 0.252 nan 8.370 nan 0.000 0.515 289 S N 1.737 117.432 115.700 -0.010 0.000 2.576 289 S HA 0.158 4.628 4.470 0.000 0.000 0.276 289 S C -1.290 173.300 174.600 -0.017 0.000 1.339 289 S CA -0.900 57.293 58.200 -0.011 0.000 1.039 289 S CB 1.507 64.700 63.200 -0.012 0.000 0.902 289 S HN 0.061 nan 8.310 nan 0.000 0.516 290 P HA 0.170 nan 4.420 nan 0.000 0.233 290 P C 0.835 178.105 177.300 -0.050 0.000 1.167 290 P CA 0.619 63.698 63.100 -0.035 0.000 0.770 290 P CB -0.148 31.526 31.700 -0.043 0.000 0.837 291 G N -0.417 108.355 108.800 -0.048 0.000 2.143 291 G HA2 -0.130 3.831 3.960 0.000 0.000 0.248 291 G HA3 -0.130 3.831 3.960 0.000 0.000 0.248 291 G C 0.088 174.944 174.900 -0.074 0.000 0.991 291 G CA 0.125 45.194 45.100 -0.050 0.000 0.689 291 G HN 0.569 nan 8.290 nan 0.000 0.522 292 V N -3.431 116.419 119.914 -0.107 0.000 2.962 292 V HA 0.946 5.066 4.120 0.000 0.000 0.313 292 V C -0.025 175.958 176.094 -0.185 0.000 1.099 292 V CA -0.887 61.312 62.300 -0.169 0.000 0.971 292 V CB 2.097 33.754 31.823 -0.277 0.000 1.028 292 V HN 0.988 nan 8.190 nan 0.000 0.430 293 V N 1.716 121.520 119.914 -0.183 0.000 3.040 293 V HA 0.708 4.828 4.120 0.000 0.000 0.312 293 V C -1.510 174.499 176.094 -0.141 0.000 1.115 293 V CA -0.733 61.497 62.300 -0.116 0.000 0.998 293 V CB 2.470 34.302 31.823 0.016 0.000 1.042 293 V HN 1.002 nan 8.190 nan 0.000 0.433 294 W N 4.526 125.883 121.300 0.094 0.000 2.381 294 W HA 0.683 5.343 4.660 -0.000 0.000 0.329 294 W C -0.413 176.215 176.519 0.181 0.000 1.157 294 W CA -0.338 57.055 57.345 0.080 0.000 1.240 294 W CB 1.293 30.756 29.460 0.005 0.000 1.199 294 W HN 0.567 nan 8.180 nan 0.000 0.579 295 F N 0.238 120.350 119.950 0.269 0.000 2.626 295 F HA 0.712 5.239 4.527 0.000 0.000 0.311 295 F C -1.120 174.766 175.800 0.142 0.000 1.088 295 F CA -2.205 55.888 58.000 0.156 0.000 0.949 295 F CB 1.129 40.182 39.000 0.089 0.000 1.322 295 F HN 0.328 nan 8.300 nan 0.000 0.461 296 K N 0.528 121.005 120.400 0.129 0.000 2.159 296 K HA 0.555 4.875 4.320 0.000 0.000 0.266 296 K C -1.229 175.440 176.600 0.114 0.000 0.975 296 K CA -0.616 55.672 56.287 0.002 0.000 0.865 296 K CB 1.547 34.061 32.500 0.022 0.000 1.087 296 K HN 0.727 nan 8.250 nan 0.000 0.446 297 D N 0.000 120.412 120.400 0.021 0.000 6.856 297 D HA 0.000 4.640 4.640 0.000 0.000 0.175 297 D CA 0.000 54.067 54.000 0.112 0.000 0.868 297 D CB 0.000 40.838 40.800 0.063 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683