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 2x78_1_B DATA FIRST_RESID 118 DATA SEQUENCE PQKPFDKFFI DYIGPLPPSQ GYLYVLVVVD GMTGFTWLYP TKAPSTSATV DATA SEQUENCE KSLNVLTSIA IPRVIHSDQG AAFTSSTFAE WAKERGIHLE FSTPXXXXXX DATA SEQUENCE XKVERKNSDI KRLLTKLLVG RPTKWYDLLP VVQLALNNTY SPVLKYTPHQ DATA SEQUENCE LLFGIXXXXP FANQDTLDLT REEELSLLQE IRTSLYH 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 118 P HA 0.000 nan 4.420 nan 0.000 0.216 118 P C 0.000 177.309 177.300 0.016 0.000 1.155 118 P CA 0.000 63.108 63.100 0.012 0.000 0.800 118 P CB 0.000 31.708 31.700 0.013 0.000 0.726 119 Q N 1.540 121.355 119.800 0.025 0.000 2.315 119 Q HA 0.173 4.513 4.340 -0.000 0.000 0.289 119 Q C -0.334 175.688 176.000 0.037 0.000 1.044 119 Q CA 0.503 56.325 55.803 0.032 0.000 0.920 119 Q CB 0.702 29.468 28.738 0.048 0.000 1.214 119 Q HN 0.214 nan 8.270 nan 0.000 0.392 120 K N 3.997 124.420 120.400 0.038 0.000 2.166 120 K HA 0.487 4.807 4.320 -0.000 0.000 0.245 120 K C -2.470 174.182 176.600 0.087 0.000 0.967 120 K CA -2.102 54.214 56.287 0.047 0.000 0.863 120 K CB 1.119 33.638 32.500 0.032 0.000 1.107 120 K HN 0.402 nan 8.250 nan 0.000 0.436 121 P HA -0.016 nan 4.420 nan 0.000 0.267 121 P C -0.501 176.991 177.300 0.319 0.000 1.200 121 P CA 0.302 63.522 63.100 0.200 0.000 0.772 121 P CB 0.109 31.932 31.700 0.205 0.000 0.855 122 F N -0.970 119.069 119.950 0.147 0.000 2.871 122 F HA -0.267 4.260 4.527 -0.000 0.000 0.326 122 F C 1.369 177.050 175.800 -0.199 0.000 0.675 122 F CA 1.062 59.083 58.000 0.036 0.000 1.188 122 F CB -1.766 37.243 39.000 0.015 0.000 1.567 122 F HN 0.311 nan 8.300 nan 0.000 0.325 123 D N 0.277 120.686 120.400 0.016 0.000 2.103 123 D HA -0.024 4.616 4.640 -0.000 0.000 0.199 123 D C 1.058 177.262 176.300 -0.160 0.000 0.978 123 D CA 1.512 55.475 54.000 -0.062 0.000 0.829 123 D CB 0.134 40.931 40.800 -0.005 0.000 0.981 123 D HN 0.365 nan 8.370 nan 0.000 0.464 124 K N -0.397 119.931 120.400 -0.119 0.000 2.482 124 K HA 0.251 4.571 4.320 -0.000 0.000 0.251 124 K C -1.565 175.052 176.600 0.029 0.000 0.936 124 K CA -0.546 55.658 56.287 -0.139 0.000 0.791 124 K CB 1.172 33.627 32.500 -0.075 0.000 1.213 124 K HN -0.303 nan 8.250 nan 0.000 0.428 125 F N 3.586 123.455 119.950 -0.135 0.000 2.443 125 F HA 0.476 5.003 4.527 -0.000 0.000 0.335 125 F C -0.403 175.254 175.800 -0.239 0.000 1.104 125 F CA -1.140 56.820 58.000 -0.067 0.000 1.013 125 F CB 0.866 39.849 39.000 -0.028 0.000 1.136 125 F HN 0.323 nan 8.300 nan 0.000 0.470 126 F N 4.443 124.521 119.950 0.214 0.000 2.404 126 F HA 0.574 5.101 4.527 -0.000 0.000 0.354 126 F C 0.334 176.145 175.800 0.018 0.000 1.122 126 F CA -0.932 57.136 58.000 0.113 0.000 1.080 126 F CB 1.139 40.183 39.000 0.073 0.000 1.131 126 F HN 0.280 nan 8.300 nan 0.000 0.471 127 I N -0.059 120.519 120.570 0.013 0.000 2.689 127 I HA 0.853 5.023 4.170 -0.000 0.000 0.299 127 I C -1.626 174.312 176.117 -0.298 0.000 1.059 127 I CA -0.609 60.581 61.300 -0.183 0.000 1.055 127 I CB 2.381 40.190 38.000 -0.320 0.000 1.243 127 I HN 0.401 nan 8.210 nan 0.000 0.425 128 D N 2.837 123.128 120.400 -0.181 0.000 2.654 128 D HA 0.443 5.082 4.640 -0.000 0.000 0.231 128 D C -2.028 174.280 176.300 0.014 0.000 1.239 128 D CA -0.255 53.750 54.000 0.008 0.000 0.790 128 D CB 1.940 42.779 40.800 0.064 0.000 1.480 128 D HN 0.492 nan 8.370 nan 0.000 0.442 129 Y N 1.097 121.577 120.300 0.300 0.000 2.328 129 Y HA 0.523 5.073 4.550 -0.000 0.000 0.337 129 Y C 0.156 176.164 175.900 0.180 0.000 1.008 129 Y CA -0.473 57.763 58.100 0.226 0.000 1.129 129 Y CB 1.229 39.782 38.460 0.155 0.000 1.185 129 Y HN 0.230 nan 8.280 nan 0.000 0.476 130 I N 3.411 124.166 120.570 0.307 0.000 2.353 130 I HA 0.701 4.871 4.170 -0.000 0.000 0.293 130 I C 0.521 176.744 176.117 0.177 0.000 0.992 130 I CA -0.050 61.351 61.300 0.168 0.000 1.268 130 I CB 1.121 39.137 38.000 0.027 0.000 1.387 130 I HN 0.792 nan 8.210 nan 0.000 0.478 131 G N 6.749 115.588 108.800 0.064 0.000 2.361 131 G HA2 0.053 4.013 3.960 -0.000 0.000 0.331 131 G HA3 0.053 4.013 3.960 -0.000 0.000 0.331 131 G C -3.185 171.655 174.900 -0.099 0.000 1.324 131 G CA -1.008 43.971 45.100 -0.202 0.000 0.984 131 G HN 0.422 nan 8.290 nan 0.000 0.586 132 P HA 0.578 nan 4.420 nan 0.000 0.275 132 P C -0.206 176.856 177.300 -0.398 0.000 1.228 132 P CA -0.220 62.439 63.100 -0.736 0.000 0.786 132 P CB 1.085 32.508 31.700 -0.463 0.000 0.927 133 L N 2.922 123.904 121.223 -0.401 0.000 2.331 133 L HA 0.523 4.863 4.340 -0.000 0.000 0.268 133 L C -2.150 174.712 176.870 -0.012 0.000 1.015 133 L CA -2.709 51.957 54.840 -0.290 0.000 0.807 133 L CB 0.966 42.584 42.059 -0.735 0.000 1.293 133 L HN 0.194 nan 8.230 nan 0.000 0.451 134 P HA 0.103 nan 4.420 nan 0.000 0.269 134 P C -2.536 174.958 177.300 0.323 0.000 1.209 134 P CA -0.905 62.303 63.100 0.179 0.000 0.776 134 P CB -0.269 31.531 31.700 0.167 0.000 0.876 135 P HA 0.017 nan 4.420 nan 0.000 0.262 135 P C -0.310 177.037 177.300 0.078 0.000 1.182 135 P CA 0.705 63.884 63.100 0.132 0.000 0.761 135 P CB 0.292 32.022 31.700 0.049 0.000 0.795 136 S N 3.444 119.128 115.700 -0.027 0.000 2.620 136 S HA 0.141 4.611 4.470 -0.000 0.000 0.244 136 S C -0.239 174.213 174.600 -0.246 0.000 1.192 136 S CA -0.405 57.648 58.200 -0.245 0.000 1.148 136 S CB -0.336 62.410 63.200 -0.757 0.000 1.106 136 S HN 0.486 nan 8.310 nan 0.000 0.474 137 Q N 2.605 122.296 119.800 -0.181 0.000 2.475 137 Q HA -0.236 4.104 4.340 -0.000 0.000 0.280 137 Q C 0.989 176.835 176.000 -0.257 0.000 1.234 137 Q CA 0.945 56.626 55.803 -0.203 0.000 0.873 137 Q CB -2.104 26.451 28.738 -0.306 0.000 1.256 137 Q HN 1.680 nan 8.270 nan 0.000 0.475 138 G N -1.578 107.094 108.800 -0.213 0.000 2.225 138 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.254 138 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.254 138 G C -0.128 174.587 174.900 -0.308 0.000 0.988 138 G CA 0.416 45.350 45.100 -0.276 0.000 0.625 138 G HN 0.377 nan 8.290 nan 0.000 0.527 139 Y N -0.470 119.765 120.300 -0.109 0.000 2.309 139 Y HA 0.649 5.199 4.550 -0.000 0.000 0.327 139 Y C 1.488 177.568 175.900 0.301 0.000 1.172 139 Y CA -0.025 58.111 58.100 0.061 0.000 1.280 139 Y CB 1.170 39.602 38.460 -0.045 0.000 1.234 139 Y HN 0.022 nan 8.280 nan 0.000 0.512 140 L N 1.443 122.997 121.223 0.551 0.000 3.076 140 L HA 0.262 4.602 4.340 -0.000 0.000 0.271 140 L C -1.062 175.742 176.870 -0.109 0.000 1.152 140 L CA -0.031 54.971 54.840 0.270 0.000 0.996 140 L CB 0.559 42.657 42.059 0.065 0.000 1.453 140 L HN 0.529 nan 8.230 nan 0.000 0.571 141 Y N -1.136 119.387 120.300 0.372 0.000 2.605 141 Y HA 0.619 5.169 4.550 -0.000 0.000 0.343 141 Y C -0.361 175.748 175.900 0.348 0.000 1.036 141 Y CA -1.189 57.059 58.100 0.247 0.000 1.065 141 Y CB 1.948 40.524 38.460 0.193 0.000 1.288 141 Y HN -0.487 nan 8.280 nan 0.000 0.481 142 V N 2.943 123.103 119.914 0.409 0.000 2.444 142 V HA 0.291 4.411 4.120 -0.000 0.000 0.294 142 V C -0.922 175.346 176.094 0.290 0.000 1.022 142 V CA -0.780 61.715 62.300 0.325 0.000 0.850 142 V CB 1.642 33.533 31.823 0.113 0.000 0.992 142 V HN 0.549 nan 8.190 nan 0.000 0.426 143 L N 7.125 128.475 121.223 0.212 0.000 2.369 143 L HA 0.441 4.781 4.340 -0.000 0.000 0.279 143 L C -0.207 176.674 176.870 0.017 0.000 1.108 143 L CA 0.622 55.361 54.840 -0.169 0.000 0.852 143 L CB 1.013 42.994 42.059 -0.129 0.000 1.169 143 L HN 0.455 nan 8.230 nan 0.000 0.452 144 V N 6.415 126.300 119.914 -0.047 0.000 2.407 144 V HA 0.418 4.538 4.120 -0.000 0.000 0.278 144 V C -0.193 175.921 176.094 0.033 0.000 1.037 144 V CA -0.527 61.784 62.300 0.018 0.000 0.900 144 V CB 1.552 33.378 31.823 0.006 0.000 0.983 144 V HN 0.532 nan 8.190 nan 0.000 0.459 145 V N 5.955 125.936 119.914 0.111 0.000 2.444 145 V HA 0.502 4.622 4.120 -0.000 0.000 0.294 145 V C -0.324 175.884 176.094 0.191 0.000 1.022 145 V CA -0.578 61.784 62.300 0.104 0.000 0.850 145 V CB 1.918 33.757 31.823 0.025 0.000 0.992 145 V HN 0.570 nan 8.190 nan 0.000 0.426 146 V N 3.383 123.408 119.914 0.185 0.000 2.444 146 V HA 0.359 4.479 4.120 -0.000 0.000 0.294 146 V C -0.328 175.984 176.094 0.362 0.000 1.022 146 V CA -0.623 61.803 62.300 0.210 0.000 0.850 146 V CB 2.005 33.900 31.823 0.120 0.000 0.992 146 V HN 0.972 nan 8.190 nan 0.000 0.426 147 D N 3.704 124.321 120.400 0.362 0.000 2.390 147 D HA 0.320 4.960 4.640 -0.000 0.000 0.249 147 D C 1.342 177.860 176.300 0.362 0.000 1.144 147 D CA 0.838 55.101 54.000 0.439 0.000 0.880 147 D CB 1.913 42.926 40.800 0.355 0.000 1.182 147 D HN 0.552 nan 8.370 nan 0.000 0.451 148 G N 3.553 112.611 108.800 0.430 0.000 2.459 148 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 148 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 148 G C 1.347 176.375 174.900 0.213 0.000 1.183 148 G CA 1.382 46.734 45.100 0.420 0.000 0.776 148 G HN 0.665 nan 8.290 nan 0.000 0.552 149 M N 0.894 120.600 119.600 0.177 0.000 2.193 149 M HA 0.068 4.548 4.480 -0.000 0.000 0.265 149 M C 2.392 178.756 176.300 0.108 0.000 1.071 149 M CA 2.618 57.990 55.300 0.121 0.000 1.140 149 M CB -0.369 32.293 32.600 0.102 0.000 1.369 149 M HN 0.137 nan 8.290 nan 0.000 0.423 150 T N -3.339 111.289 114.554 0.124 0.000 3.067 150 T HA 0.406 4.756 4.350 -0.000 0.000 0.257 150 T C 1.706 176.475 174.700 0.114 0.000 1.105 150 T CA 0.508 62.680 62.100 0.119 0.000 1.104 150 T CB -0.417 68.526 68.868 0.125 0.000 0.925 150 T HN 0.871 nan 8.240 nan 0.000 0.498 151 G N 0.985 109.843 108.800 0.096 0.000 2.168 151 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.263 151 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.263 151 G C -0.088 174.813 174.900 0.001 0.000 0.977 151 G CA 0.096 45.219 45.100 0.039 0.000 0.659 151 G HN 0.661 nan 8.290 nan 0.000 0.533 152 F N 2.504 122.367 119.950 -0.144 0.000 2.538 152 F HA 0.499 5.026 4.527 -0.000 0.000 0.371 152 F C 0.824 176.332 175.800 -0.486 0.000 1.087 152 F CA 0.868 58.653 58.000 -0.357 0.000 1.250 152 F CB 0.882 39.574 39.000 -0.512 0.000 1.110 152 F HN 0.011 nan 8.300 nan 0.000 0.570 153 T N 6.244 120.328 114.554 -0.783 0.000 2.797 153 T HA 0.242 4.592 4.350 -0.000 0.000 0.279 153 T C -0.906 173.440 174.700 -0.590 0.000 0.991 153 T CA -0.383 61.429 62.100 -0.480 0.000 0.979 153 T CB 0.654 69.320 68.868 -0.335 0.000 0.943 153 T HN 0.435 nan 8.240 nan 0.000 0.444 154 W N 3.630 124.862 121.300 -0.113 0.000 2.529 154 W HA 0.545 5.205 4.660 -0.000 0.000 0.321 154 W C -0.921 175.438 176.519 -0.267 0.000 1.047 154 W CA -0.906 56.330 57.345 -0.181 0.000 1.216 154 W CB 1.203 30.603 29.460 -0.100 0.000 1.357 154 W HN 0.323 nan 8.180 nan 0.000 0.489 155 L N 4.095 125.203 121.223 -0.193 0.000 2.325 155 L HA 0.396 4.736 4.340 -0.000 0.000 0.281 155 L C -1.244 175.473 176.870 -0.255 0.000 1.004 155 L CA -0.955 53.805 54.840 -0.135 0.000 0.823 155 L CB 1.033 43.042 42.059 -0.083 0.000 1.236 155 L HN 0.266 nan 8.230 nan 0.000 0.415 156 Y N 4.020 124.396 120.300 0.127 0.000 2.338 156 Y HA 0.371 4.921 4.550 -0.000 0.000 0.328 156 Y C -2.132 173.891 175.900 0.206 0.000 0.965 156 Y CA -2.565 55.620 58.100 0.142 0.000 1.208 156 Y CB 1.578 40.112 38.460 0.123 0.000 1.132 156 Y HN 0.365 nan 8.280 nan 0.000 0.469 157 P HA 0.202 nan 4.420 nan 0.000 0.275 157 P C -0.381 177.215 177.300 0.492 0.000 1.227 157 P CA -0.109 63.217 63.100 0.377 0.000 0.781 157 P CB 1.711 33.460 31.700 0.081 0.000 0.906 158 T N -1.237 113.731 114.554 0.691 0.000 2.865 158 T HA 0.408 4.758 4.350 -0.000 0.000 0.294 158 T C 0.721 175.764 174.700 0.573 0.000 1.119 158 T CA -0.820 61.650 62.100 0.617 0.000 1.007 158 T CB 1.881 71.012 68.868 0.439 0.000 1.225 158 T HN 0.211 nan 8.240 nan 0.000 0.515 159 K N -0.079 120.485 120.400 0.273 0.000 2.323 159 K HA 0.518 4.838 4.320 -0.000 0.000 0.197 159 K C 0.715 177.424 176.600 0.182 0.000 1.043 159 K CA 0.321 56.689 56.287 0.136 0.000 0.997 159 K CB 0.464 32.921 32.500 -0.071 0.000 0.807 159 K HN 0.758 nan 8.250 nan 0.000 0.497 160 A N 1.757 124.598 122.820 0.034 0.000 2.539 160 A HA 0.399 4.719 4.320 -0.000 0.000 0.296 160 A C -2.732 174.439 177.584 -0.688 0.000 1.073 160 A CA -1.367 50.506 52.037 -0.273 0.000 0.700 160 A CB 1.278 20.152 19.000 -0.211 0.000 1.296 160 A HN -0.159 nan 8.150 nan 0.000 0.405 161 P HA 0.169 nan 4.420 nan 0.000 0.225 161 P C -0.193 176.507 177.300 -1.000 0.000 1.813 161 P CA 0.222 62.317 63.100 -1.674 0.000 1.013 161 P CB -0.230 30.519 31.700 -1.585 0.000 1.961 162 S N -0.569 114.759 115.700 -0.620 0.000 2.638 162 S HA 0.362 4.832 4.470 -0.000 0.000 0.298 162 S C 1.338 175.786 174.600 -0.253 0.000 1.111 162 S CA -0.352 57.631 58.200 -0.362 0.000 1.027 162 S CB 0.725 63.784 63.200 -0.235 0.000 1.064 162 S HN 0.049 nan 8.310 nan 0.000 0.525 163 T N 1.790 116.215 114.554 -0.215 0.000 2.684 163 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 163 T C 2.048 176.696 174.700 -0.087 0.000 1.036 163 T CA 2.032 64.044 62.100 -0.146 0.000 1.148 163 T CB -0.699 68.145 68.868 -0.040 0.000 0.863 163 T HN 0.712 nan 8.240 nan 0.000 0.436 164 S N 0.896 116.553 115.700 -0.072 0.000 2.365 164 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 164 S C 2.358 176.929 174.600 -0.049 0.000 1.039 164 S CA 1.574 59.744 58.200 -0.050 0.000 1.033 164 S CB -0.570 62.605 63.200 -0.042 0.000 0.887 164 S HN 0.548 nan 8.310 nan 0.000 0.447 165 A N 0.238 123.035 122.820 -0.038 0.000 1.930 165 A HA -0.018 4.301 4.320 -0.000 0.000 0.217 165 A C 2.357 179.950 177.584 0.016 0.000 1.175 165 A CA 2.091 54.141 52.037 0.021 0.000 0.627 165 A CB -1.416 17.626 19.000 0.070 0.000 0.815 165 A HN 0.612 nan 8.150 nan 0.000 0.443 166 T N -0.293 114.264 114.554 0.005 0.000 2.708 166 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 166 T C 1.866 176.434 174.700 -0.220 0.000 1.037 166 T CA 1.574 63.634 62.100 -0.066 0.000 1.146 166 T CB -0.477 68.317 68.868 -0.124 0.000 0.865 166 T HN 0.137 nan 8.240 nan 0.000 0.435 167 V N 1.428 121.183 119.914 -0.264 0.000 2.295 167 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 167 V C 2.484 178.389 176.094 -0.315 0.000 1.049 167 V CA 1.663 63.652 62.300 -0.518 0.000 1.024 167 V CB -0.480 31.089 31.823 -0.424 0.000 0.648 167 V HN 0.459 nan 8.190 nan 0.000 0.447 168 K N -0.047 120.256 120.400 -0.161 0.000 2.057 168 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 168 K C 2.401 178.916 176.600 -0.141 0.000 1.049 168 K CA 1.746 57.980 56.287 -0.088 0.000 0.931 168 K CB -0.326 32.157 32.500 -0.028 0.000 0.714 168 K HN 0.399 nan 8.250 nan 0.000 0.440 169 S N 1.457 117.013 115.700 -0.240 0.000 2.356 169 S HA -0.096 4.374 4.470 -0.000 0.000 0.223 169 S C 1.937 176.206 174.600 -0.552 0.000 1.032 169 S CA 1.132 59.000 58.200 -0.553 0.000 1.005 169 S CB -0.276 62.538 63.200 -0.643 0.000 0.867 169 S HN 0.183 nan 8.310 nan 0.000 0.449 170 L N 1.704 122.727 121.223 -0.333 0.000 2.141 170 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 170 L C 2.123 179.057 176.870 0.107 0.000 1.094 170 L CA 0.698 55.471 54.840 -0.113 0.000 0.763 170 L CB -0.735 41.267 42.059 -0.094 0.000 0.908 170 L HN 0.250 nan 8.230 nan 0.000 0.437 171 N N -0.045 118.708 118.700 0.087 0.000 2.149 171 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 171 N C 1.891 177.460 175.510 0.098 0.000 1.019 171 N CA 1.146 54.307 53.050 0.185 0.000 0.857 171 N CB -0.408 38.173 38.487 0.157 0.000 0.997 171 N HN 0.116 nan 8.380 nan 0.000 0.426 172 V N 1.139 121.062 119.914 0.014 0.000 2.270 172 V HA -0.157 3.963 4.120 -0.000 0.000 0.245 172 V C 2.343 178.469 176.094 0.055 0.000 1.043 172 V CA 1.029 63.351 62.300 0.037 0.000 1.014 172 V CB -0.509 31.335 31.823 0.035 0.000 0.645 172 V HN 0.182 nan 8.190 nan 0.000 0.447 173 L N 1.001 122.220 121.223 -0.007 0.000 2.046 173 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 173 L C 2.515 179.465 176.870 0.133 0.000 1.077 173 L CA 2.754 57.583 54.840 -0.020 0.000 0.747 173 L CB -0.933 40.982 42.059 -0.240 0.000 0.896 173 L HN 0.599 nan 8.230 nan 0.000 0.432 174 T N -4.647 110.019 114.554 0.185 0.000 3.194 174 T HA 0.044 4.393 4.350 -0.000 0.000 0.251 174 T C 1.625 176.376 174.700 0.085 0.000 1.132 174 T CA 0.712 62.931 62.100 0.197 0.000 1.028 174 T CB -0.466 68.546 68.868 0.240 0.000 0.976 174 T HN 0.277 nan 8.240 nan 0.000 0.535 175 S N 1.172 116.913 115.700 0.068 0.000 2.481 175 S HA 0.105 4.574 4.470 -0.000 0.000 0.231 175 S C 1.683 176.268 174.600 -0.025 0.000 0.996 175 S CA 0.312 58.528 58.200 0.026 0.000 0.942 175 S CB -0.216 63.010 63.200 0.044 0.000 0.768 175 S HN 0.451 nan 8.310 nan 0.000 0.520 176 I N 0.944 121.484 120.570 -0.050 0.000 2.296 176 I HA 0.258 4.428 4.170 -0.000 0.000 0.242 176 I C 1.055 176.952 176.117 -0.366 0.000 1.087 176 I CA 0.604 61.783 61.300 -0.203 0.000 1.393 176 I CB -1.250 36.605 38.000 -0.243 0.000 1.093 176 I HN 0.199 nan 8.210 nan 0.000 0.421 177 A N 0.363 122.971 122.820 -0.354 0.000 2.604 177 A HA 0.670 4.990 4.320 -0.000 0.000 0.295 177 A C -1.140 176.422 177.584 -0.037 0.000 1.067 177 A CA -0.477 51.383 52.037 -0.295 0.000 0.683 177 A CB 1.040 19.684 19.000 -0.594 0.000 1.281 177 A HN 0.060 nan 8.150 nan 0.000 0.407 178 I N 3.132 123.658 120.570 -0.074 0.000 2.304 178 I HA 0.366 4.536 4.170 -0.000 0.000 0.291 178 I C -1.866 174.161 176.117 -0.150 0.000 1.018 178 I CA -1.658 59.589 61.300 -0.089 0.000 1.260 178 I CB 1.516 39.442 38.000 -0.124 0.000 1.390 178 I HN 0.441 nan 8.210 nan 0.000 0.475 179 P HA 0.212 nan 4.420 nan 0.000 0.274 179 P C -0.004 177.139 177.300 -0.263 0.000 1.231 179 P CA -0.382 62.457 63.100 -0.435 0.000 0.790 179 P CB 1.087 32.238 31.700 -0.914 0.000 0.951 180 R N 0.419 120.795 120.500 -0.206 0.000 2.093 180 R HA 0.131 4.471 4.340 -0.000 0.000 0.224 180 R C 0.221 176.459 176.300 -0.103 0.000 1.101 180 R CA 0.824 56.844 56.100 -0.133 0.000 0.979 180 R CB -0.004 30.236 30.300 -0.100 0.000 0.877 180 R HN 0.303 nan 8.270 nan 0.000 0.441 181 V N 1.435 121.267 119.914 -0.136 0.000 2.686 181 V HA 0.366 4.486 4.120 -0.000 0.000 0.306 181 V C -0.724 175.280 176.094 -0.151 0.000 1.065 181 V CA -0.714 61.537 62.300 -0.083 0.000 0.894 181 V CB 2.502 34.299 31.823 -0.043 0.000 1.004 181 V HN 0.058 nan 8.190 nan 0.000 0.424 182 I N 4.465 124.961 120.570 -0.124 0.000 2.382 182 I HA 0.422 4.591 4.170 -0.000 0.000 0.286 182 I C -0.558 175.430 176.117 -0.215 0.000 1.002 182 I CA -0.437 60.803 61.300 -0.100 0.000 1.135 182 I CB 1.312 39.350 38.000 0.063 0.000 1.288 182 I HN 0.663 nan 8.210 nan 0.000 0.448 183 H N 6.347 125.179 119.070 -0.397 0.000 2.457 183 H HA 0.688 5.244 4.556 -0.000 0.000 0.335 183 H C -1.001 174.116 175.328 -0.351 0.000 1.115 183 H CA -0.145 55.645 56.048 -0.430 0.000 1.219 183 H CB 1.839 31.237 29.762 -0.608 0.000 1.471 183 H HN 0.698 nan 8.280 nan 0.000 0.491 184 S N 3.293 118.540 115.700 -0.755 0.000 2.643 184 S HA 0.248 4.718 4.470 -0.000 0.000 0.270 184 S C -0.864 173.568 174.600 -0.280 0.000 1.166 184 S CA -0.901 56.991 58.200 -0.513 0.000 0.815 184 S CB 1.920 64.636 63.200 -0.808 0.000 1.139 184 S HN 0.693 nan 8.310 nan 0.000 0.472 185 D N 0.076 120.492 120.400 0.027 0.000 2.453 185 D HA 0.220 4.859 4.640 -0.000 0.000 0.282 185 D C 0.204 176.754 176.300 0.416 0.000 1.222 185 D CA -0.344 53.786 54.000 0.216 0.000 1.079 185 D CB -0.047 40.873 40.800 0.200 0.000 1.128 185 D HN 0.493 nan 8.370 nan 0.000 0.568 186 Q N -0.441 119.534 119.800 0.291 0.000 2.244 186 Q HA 0.273 4.613 4.340 -0.000 0.000 0.239 186 Q C 0.479 176.581 176.000 0.170 0.000 0.890 186 Q CA -0.240 55.690 55.803 0.212 0.000 0.964 186 Q CB 0.149 28.930 28.738 0.072 0.000 1.076 186 Q HN 0.536 nan 8.270 nan 0.000 0.447 187 G N 0.215 109.171 108.800 0.261 0.000 2.484 187 G HA2 0.164 4.124 3.960 -0.000 0.000 0.235 187 G HA3 0.164 4.124 3.960 -0.000 0.000 0.235 187 G C 0.998 175.818 174.900 -0.133 0.000 1.282 187 G CA 0.275 45.395 45.100 0.033 0.000 0.857 187 G HN 0.331 nan 8.290 nan 0.000 0.571 188 A N 1.873 124.568 122.820 -0.208 0.000 2.019 188 A HA 0.139 4.459 4.320 -0.000 0.000 0.219 188 A C 2.676 180.088 177.584 -0.286 0.000 1.164 188 A CA 2.254 54.174 52.037 -0.196 0.000 0.644 188 A CB -0.433 18.459 19.000 -0.179 0.000 0.805 188 A HN 1.299 nan 8.150 nan 0.000 0.449 189 A N -1.151 121.328 122.820 -0.570 0.000 1.968 189 A HA 0.150 4.470 4.320 -0.000 0.000 0.217 189 A C 1.662 178.890 177.584 -0.594 0.000 1.169 189 A CA 1.384 53.020 52.037 -0.669 0.000 0.638 189 A CB -0.513 17.948 19.000 -0.899 0.000 0.812 189 A HN 0.505 nan 8.150 nan 0.000 0.446 190 F N -0.326 119.542 119.950 -0.137 0.000 2.656 190 F HA 0.096 4.623 4.527 -0.000 0.000 0.291 190 F C 2.316 178.340 175.800 0.375 0.000 1.122 190 F CA 1.093 59.036 58.000 -0.095 0.000 1.427 190 F CB -0.732 38.263 39.000 -0.009 0.000 1.125 190 F HN 0.219 nan 8.300 nan 0.000 0.583 191 T N -2.386 112.373 114.554 0.342 0.000 3.086 191 T HA 0.136 4.486 4.350 -0.000 0.000 0.250 191 T C 0.884 175.666 174.700 0.136 0.000 1.074 191 T CA 0.166 62.390 62.100 0.208 0.000 0.988 191 T CB -0.800 68.060 68.868 -0.013 0.000 0.988 191 T HN 0.129 nan 8.240 nan 0.000 0.530 192 S N 1.625 117.416 115.700 0.152 0.000 2.589 192 S HA 0.245 4.715 4.470 -0.000 0.000 0.265 192 S C 1.638 176.335 174.600 0.162 0.000 1.342 192 S CA -0.072 58.196 58.200 0.114 0.000 1.005 192 S CB 1.183 64.429 63.200 0.077 0.000 0.909 192 S HN 0.459 nan 8.310 nan 0.000 0.555 193 S N 0.853 116.617 115.700 0.107 0.000 2.406 193 S HA -0.096 4.374 4.470 -0.000 0.000 0.228 193 S C 1.700 176.378 174.600 0.130 0.000 1.020 193 S CA 1.136 59.398 58.200 0.103 0.000 0.965 193 S CB -1.442 61.795 63.200 0.062 0.000 0.798 193 S HN 0.793 nan 8.310 nan 0.000 0.488 194 T N 1.680 116.317 114.554 0.137 0.000 2.788 194 T HA 0.032 4.382 4.350 -0.000 0.000 0.268 194 T C 1.246 176.099 174.700 0.255 0.000 1.044 194 T CA 1.331 63.526 62.100 0.159 0.000 1.139 194 T CB -0.490 68.450 68.868 0.120 0.000 0.867 194 T HN 0.443 nan 8.240 nan 0.000 0.454 195 F N 1.998 122.026 119.950 0.131 0.000 2.163 195 F HA 0.163 4.690 4.527 -0.000 0.000 0.297 195 F C 2.421 178.391 175.800 0.284 0.000 1.094 195 F CA 0.578 58.697 58.000 0.198 0.000 1.290 195 F CB -0.749 38.358 39.000 0.177 0.000 1.017 195 F HN 0.128 nan 8.300 nan 0.000 0.483 196 A N -0.021 122.929 122.820 0.217 0.000 1.908 196 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 196 A C 2.173 179.780 177.584 0.038 0.000 1.181 196 A CA 1.940 54.036 52.037 0.100 0.000 0.627 196 A CB -0.859 18.225 19.000 0.140 0.000 0.818 196 A HN 0.525 nan 8.150 nan 0.000 0.445 197 E N -1.714 118.534 120.200 0.081 0.000 2.077 197 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 197 E C 1.766 178.392 176.600 0.043 0.000 0.989 197 E CA 1.264 57.697 56.400 0.055 0.000 0.800 197 E CB -0.268 29.480 29.700 0.078 0.000 0.746 197 E HN 0.869 nan 8.360 nan 0.000 0.452 198 W N 1.624 122.865 121.300 -0.099 0.000 2.335 198 W HA -0.261 4.399 4.660 -0.000 0.000 0.311 198 W C 2.334 178.737 176.519 -0.194 0.000 1.213 198 W CA 2.360 59.628 57.345 -0.128 0.000 1.274 198 W CB -0.375 29.016 29.460 -0.114 0.000 1.148 198 W HN 0.021 nan 8.180 nan 0.000 0.498 199 A N 0.553 123.214 122.820 -0.264 0.000 1.902 199 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 199 A C 2.101 179.459 177.584 -0.377 0.000 1.181 199 A CA 2.036 53.782 52.037 -0.486 0.000 0.623 199 A CB -1.080 17.732 19.000 -0.312 0.000 0.818 199 A HN 0.416 nan 8.150 nan 0.000 0.443 200 K N -0.478 119.790 120.400 -0.219 0.000 2.032 200 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 200 K C 1.899 178.389 176.600 -0.184 0.000 1.048 200 K CA 1.625 57.821 56.287 -0.152 0.000 0.927 200 K CB -0.187 32.266 32.500 -0.079 0.000 0.712 200 K HN 0.421 nan 8.250 nan 0.000 0.441 201 E N 0.344 120.415 120.200 -0.214 0.000 2.118 201 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 201 E C 1.989 178.424 176.600 -0.276 0.000 0.992 201 E CA 1.025 57.298 56.400 -0.212 0.000 0.804 201 E CB 0.051 29.634 29.700 -0.195 0.000 0.741 201 E HN 0.275 nan 8.360 nan 0.000 0.458 202 R N -0.835 119.404 120.500 -0.435 0.000 2.276 202 R HA 0.047 4.387 4.340 -0.000 0.000 0.196 202 R C 1.329 177.443 176.300 -0.310 0.000 0.961 202 R CA 0.736 56.575 56.100 -0.435 0.000 1.024 202 R CB 0.255 30.122 30.300 -0.721 0.000 0.940 202 R HN 0.291 nan 8.270 nan 0.000 0.480 203 G N 1.550 110.192 108.800 -0.263 0.000 2.132 203 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.234 203 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.234 203 G C 0.140 174.938 174.900 -0.170 0.000 0.989 203 G CA -0.081 44.912 45.100 -0.178 0.000 0.676 203 G HN 0.260 nan 8.290 nan 0.000 0.522 204 I N 1.439 121.867 120.570 -0.236 0.000 2.395 204 I HA 0.269 4.439 4.170 -0.000 0.000 0.289 204 I C 0.957 177.007 176.117 -0.111 0.000 1.023 204 I CA -0.915 60.269 61.300 -0.194 0.000 1.350 204 I CB 0.953 38.786 38.000 -0.278 0.000 1.409 204 I HN 0.185 nan 8.210 nan 0.000 0.507 205 H N 7.236 126.224 119.070 -0.137 0.000 2.548 205 H HA 0.370 4.926 4.556 -0.000 0.000 0.331 205 H C -1.088 174.180 175.328 -0.101 0.000 1.093 205 H CA -0.552 55.438 56.048 -0.096 0.000 1.367 205 H CB 1.048 30.765 29.762 -0.075 0.000 1.455 205 H HN 0.457 nan 8.280 nan 0.000 0.519 206 L N 4.761 125.587 121.223 -0.663 0.000 2.275 206 L HA 0.282 4.621 4.340 -0.000 0.000 0.288 206 L C 0.321 176.759 176.870 -0.720 0.000 1.046 206 L CA -0.238 54.269 54.840 -0.556 0.000 0.805 206 L CB 1.361 43.245 42.059 -0.293 0.000 1.193 206 L HN 0.592 nan 8.230 nan 0.000 0.426 207 E N 2.566 122.429 120.200 -0.562 0.000 2.183 207 E HA 0.544 4.894 4.350 -0.000 0.000 0.271 207 E C -1.610 174.608 176.600 -0.636 0.000 0.919 207 E CA -0.628 55.589 56.400 -0.305 0.000 0.781 207 E CB 1.532 31.233 29.700 0.002 0.000 1.140 207 E HN 0.275 nan 8.360 nan 0.000 0.402 208 F N 1.450 121.320 119.950 -0.134 0.000 2.508 208 F HA 0.283 4.810 4.527 -0.000 0.000 0.325 208 F C 0.391 176.114 175.800 -0.127 0.000 1.090 208 F CA -0.825 57.062 58.000 -0.188 0.000 0.945 208 F CB 1.985 40.950 39.000 -0.059 0.000 1.156 208 F HN 0.310 nan 8.300 nan 0.000 0.463 209 S N 0.688 116.394 115.700 0.011 0.000 2.565 209 S HA 0.616 5.086 4.470 -0.000 0.000 0.274 209 S C -0.328 174.376 174.600 0.174 0.000 1.309 209 S CA -0.504 57.797 58.200 0.169 0.000 1.043 209 S CB 1.609 64.949 63.200 0.234 0.000 0.939 209 S HN 0.715 nan 8.310 nan 0.000 0.504 210 T N 2.094 116.753 114.554 0.174 0.000 2.900 210 T HA 0.750 5.099 4.350 -0.000 0.000 0.295 210 T C -2.595 172.172 174.700 0.111 0.000 1.044 210 T CA -1.014 61.162 62.100 0.127 0.000 0.995 210 T CB 0.699 69.636 68.868 0.115 0.000 1.072 210 T HN 0.845 nan 8.240 nan 0.000 0.473 220 V N 2.897 122.672 119.914 -0.232 0.000 2.427 220 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 220 V C 2.408 178.362 176.094 -0.233 0.000 1.051 220 V CA 2.513 64.614 62.300 -0.333 0.000 1.048 220 V CB -0.095 31.251 31.823 -0.796 0.000 0.666 220 V HN 0.702 nan 8.190 nan 0.000 0.456 221 E N 0.685 120.772 120.200 -0.189 0.000 2.031 221 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 221 E C 2.308 178.864 176.600 -0.073 0.000 0.994 221 E CA 1.277 57.612 56.400 -0.109 0.000 0.800 221 E CB -0.396 29.256 29.700 -0.080 0.000 0.752 221 E HN 0.450 nan 8.360 nan 0.000 0.447 222 R N 0.481 120.941 120.500 -0.068 0.000 2.189 222 R HA -0.009 4.331 4.340 -0.000 0.000 0.223 222 R C 1.972 178.238 176.300 -0.057 0.000 1.092 222 R CA 0.917 56.987 56.100 -0.049 0.000 0.989 222 R CB -0.183 30.095 30.300 -0.037 0.000 0.876 222 R HN -0.035 nan 8.270 nan 0.000 0.457 223 K N 0.859 121.214 120.400 -0.075 0.000 2.025 223 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 223 K C 1.277 177.836 176.600 -0.069 0.000 1.049 223 K CA 1.692 57.931 56.287 -0.080 0.000 0.933 223 K CB -0.221 32.222 32.500 -0.095 0.000 0.714 223 K HN 0.066 nan 8.250 nan 0.000 0.438 224 N N -0.472 118.194 118.700 -0.057 0.000 2.331 224 N HA -0.081 4.659 4.740 -0.000 0.000 0.180 224 N C 1.485 176.978 175.510 -0.029 0.000 1.019 224 N CA 1.066 54.095 53.050 -0.034 0.000 0.881 224 N CB -0.112 38.368 38.487 -0.012 0.000 0.972 224 N HN 0.241 nan 8.380 nan 0.000 0.435 225 S N 0.624 116.305 115.700 -0.032 0.000 2.355 225 S HA -0.126 4.343 4.470 -0.000 0.000 0.222 225 S C 1.263 175.841 174.600 -0.037 0.000 1.031 225 S CA 1.241 59.425 58.200 -0.027 0.000 0.993 225 S CB -0.292 62.894 63.200 -0.023 0.000 0.859 225 S HN 0.157 nan 8.310 nan 0.000 0.453 226 D N 1.316 121.688 120.400 -0.046 0.000 2.144 226 D HA -0.040 4.599 4.640 -0.000 0.000 0.199 226 D C 1.848 178.108 176.300 -0.066 0.000 0.984 226 D CA 1.234 55.200 54.000 -0.057 0.000 0.834 226 D CB -0.400 40.359 40.800 -0.068 0.000 0.955 226 D HN 0.531 nan 8.370 nan 0.000 0.465 227 I N 0.627 121.157 120.570 -0.067 0.000 2.233 227 I HA -0.202 3.968 4.170 -0.000 0.000 0.243 227 I C 2.291 178.366 176.117 -0.070 0.000 1.093 227 I CA 0.958 62.215 61.300 -0.072 0.000 1.380 227 I CB -0.167 37.792 38.000 -0.069 0.000 1.067 227 I HN -0.137 nan 8.210 nan 0.000 0.413 228 K N 0.668 121.035 120.400 -0.056 0.000 2.063 228 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 228 K C 2.305 178.866 176.600 -0.064 0.000 1.048 228 K CA 1.733 57.985 56.287 -0.059 0.000 0.928 228 K CB -0.262 32.216 32.500 -0.036 0.000 0.713 228 K HN 0.254 nan 8.250 nan 0.000 0.442 229 R N 1.267 121.734 120.500 -0.054 0.000 2.066 229 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 229 R C 2.172 178.437 176.300 -0.059 0.000 1.131 229 R CA 1.132 57.202 56.100 -0.051 0.000 0.955 229 R CB -0.288 29.987 30.300 -0.042 0.000 0.851 229 R HN 0.098 nan 8.270 nan 0.000 0.432 230 L N 0.708 121.891 121.223 -0.066 0.000 2.017 230 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 230 L C 2.528 179.358 176.870 -0.067 0.000 1.073 230 L CA 1.255 56.053 54.840 -0.069 0.000 0.745 230 L CB -0.440 41.571 42.059 -0.080 0.000 0.894 230 L HN 0.284 nan 8.230 nan 0.000 0.432 231 L N -0.901 120.272 121.223 -0.083 0.000 2.131 231 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 231 L C 2.577 179.383 176.870 -0.107 0.000 1.092 231 L CA 1.198 55.973 54.840 -0.107 0.000 0.759 231 L CB -0.752 41.202 42.059 -0.174 0.000 0.903 231 L HN 0.288 nan 8.230 nan 0.000 0.435 232 T N -0.445 114.055 114.554 -0.091 0.000 2.737 232 T HA -0.166 4.184 4.350 -0.000 0.000 0.265 232 T C 1.913 176.584 174.700 -0.048 0.000 1.038 232 T CA 1.211 63.267 62.100 -0.074 0.000 1.144 232 T CB -0.021 68.810 68.868 -0.061 0.000 0.866 232 T HN 0.288 nan 8.240 nan 0.000 0.434 233 K N 0.805 121.179 120.400 -0.044 0.000 2.148 233 K HA 0.103 4.423 4.320 -0.000 0.000 0.204 233 K C 2.238 178.825 176.600 -0.022 0.000 1.050 233 K CA 0.672 56.938 56.287 -0.034 0.000 0.942 233 K CB -0.298 32.178 32.500 -0.041 0.000 0.724 233 K HN 0.252 nan 8.250 nan 0.000 0.446 234 L N 1.284 122.496 121.223 -0.018 0.000 2.131 234 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 234 L C 1.943 178.836 176.870 0.038 0.000 1.092 234 L CA 1.119 55.965 54.840 0.009 0.000 0.759 234 L CB -0.085 41.987 42.059 0.022 0.000 0.903 234 L HN 0.227 nan 8.230 nan 0.000 0.435 235 L N -0.679 120.562 121.223 0.031 0.000 2.141 235 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 235 L C 0.998 177.893 176.870 0.041 0.000 1.094 235 L CA -0.056 54.818 54.840 0.057 0.000 0.763 235 L CB -0.428 41.648 42.059 0.027 0.000 0.908 235 L HN -0.047 nan 8.230 nan 0.000 0.437 236 V N 1.828 121.752 119.914 0.016 0.000 2.506 236 V HA 0.031 4.151 4.120 -0.000 0.000 0.296 236 V C 1.428 177.531 176.094 0.015 0.000 1.004 236 V CA 1.256 63.562 62.300 0.010 0.000 1.150 236 V CB -0.353 31.469 31.823 -0.003 0.000 0.911 236 V HN 0.683 nan 8.190 nan 0.000 0.476 237 G N 4.990 113.801 108.800 0.017 0.000 2.184 237 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.264 237 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.264 237 G C 0.422 175.337 174.900 0.024 0.000 0.975 237 G CA 0.429 45.539 45.100 0.017 0.000 0.642 237 G HN 1.107 nan 8.290 nan 0.000 0.536 238 R N -1.375 119.148 120.500 0.039 0.000 2.568 238 R HA 0.313 4.653 4.340 -0.000 0.000 0.232 238 R C -1.788 174.563 176.300 0.086 0.000 1.412 238 R CA -0.511 55.619 56.100 0.050 0.000 1.492 238 R CB 0.531 30.857 30.300 0.043 0.000 1.441 238 R HN 0.207 nan 8.270 nan 0.000 0.768 239 P HA -0.149 nan 4.420 nan 0.000 0.218 239 P C 0.991 178.418 177.300 0.212 0.000 1.149 239 P CA 1.560 64.747 63.100 0.146 0.000 0.817 239 P CB 0.188 31.948 31.700 0.100 0.000 0.785 240 T N -4.425 110.198 114.554 0.115 0.000 3.188 240 T HA 0.230 4.580 4.350 -0.000 0.000 0.250 240 T C 1.276 175.959 174.700 -0.028 0.000 1.077 240 T CA -0.050 62.082 62.100 0.053 0.000 0.967 240 T CB -0.343 68.537 68.868 0.019 0.000 1.006 240 T HN 0.069 nan 8.240 nan 0.000 0.552 241 K N 0.294 120.709 120.400 0.025 0.000 2.374 241 K HA 0.186 4.506 4.320 -0.000 0.000 0.202 241 K C 1.627 178.235 176.600 0.014 0.000 1.040 241 K CA -0.205 56.081 56.287 -0.002 0.000 1.085 241 K CB 0.158 32.676 32.500 0.030 0.000 0.873 241 K HN 0.641 nan 8.250 nan 0.000 0.539 242 W N 0.369 121.701 121.300 0.054 0.000 2.392 242 W HA -0.233 4.426 4.660 -0.000 0.000 0.279 242 W C 1.349 177.882 176.519 0.024 0.000 1.225 242 W CA 0.384 57.745 57.345 0.026 0.000 1.233 242 W CB -1.031 28.444 29.460 0.024 0.000 1.122 242 W HN 0.042 nan 8.180 nan 0.000 0.561 243 Y N 2.874 122.761 120.300 -0.687 0.000 2.181 243 Y HA -0.220 4.330 4.550 -0.000 0.000 0.288 243 Y C 2.250 177.992 175.900 -0.264 0.000 1.146 243 Y CA 2.438 60.136 58.100 -0.669 0.000 1.164 243 Y CB -0.791 37.157 38.460 -0.854 0.000 0.982 243 Y HN -0.158 nan 8.280 nan 0.000 0.515 244 D N 0.275 120.546 120.400 -0.216 0.000 2.178 244 D HA -0.147 4.492 4.640 -0.000 0.000 0.201 244 D C 1.748 177.939 176.300 -0.181 0.000 0.980 244 D CA 1.571 55.460 54.000 -0.185 0.000 0.842 244 D CB -0.035 40.742 40.800 -0.039 0.000 0.948 244 D HN 0.430 nan 8.370 nan 0.000 0.472 245 L N 0.407 121.566 121.223 -0.106 0.000 2.607 245 L HA 0.043 4.383 4.340 -0.000 0.000 0.228 245 L C 2.039 178.870 176.870 -0.065 0.000 1.123 245 L CA -0.258 54.545 54.840 -0.062 0.000 0.890 245 L CB 0.159 42.215 42.059 -0.006 0.000 1.103 245 L HN -0.053 nan 8.230 nan 0.000 0.468 246 L N 1.283 122.450 121.223 -0.093 0.000 2.012 246 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 246 L C -0.386 176.418 176.870 -0.109 0.000 1.073 246 L CA 2.254 57.057 54.840 -0.062 0.000 0.748 246 L CB -1.162 40.865 42.059 -0.052 0.000 0.891 246 L HN 0.115 nan 8.230 nan 0.000 0.431 247 P HA -0.152 nan 4.420 nan 0.000 0.217 247 P C 1.970 179.209 177.300 -0.102 0.000 1.148 247 P CA 1.320 64.349 63.100 -0.118 0.000 0.828 247 P CB -0.012 31.622 31.700 -0.111 0.000 0.783 248 V N -0.942 118.914 119.914 -0.096 0.000 2.453 248 V HA -0.155 3.965 4.120 -0.000 0.000 0.247 248 V C 2.452 178.481 176.094 -0.109 0.000 1.048 248 V CA 1.395 63.638 62.300 -0.095 0.000 1.049 248 V CB -1.056 30.719 31.823 -0.080 0.000 0.672 248 V HN -0.029 nan 8.190 nan 0.000 0.457 249 V N -0.099 119.756 119.914 -0.098 0.000 2.295 249 V HA -0.355 3.765 4.120 -0.000 0.000 0.246 249 V C 2.444 178.448 176.094 -0.150 0.000 1.049 249 V CA 2.526 64.762 62.300 -0.107 0.000 1.024 249 V CB -0.630 31.148 31.823 -0.074 0.000 0.648 249 V HN 0.607 nan 8.190 nan 0.000 0.447 250 Q N -0.668 119.037 119.800 -0.159 0.000 2.050 250 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 250 Q C 2.280 178.127 176.000 -0.255 0.000 0.980 250 Q CA 2.097 57.765 55.803 -0.225 0.000 0.840 250 Q CB -0.222 28.388 28.738 -0.214 0.000 0.898 250 Q HN 0.536 nan 8.270 nan 0.000 0.424 251 L N 0.538 121.650 121.223 -0.185 0.000 2.042 251 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 251 L C 2.239 178.977 176.870 -0.220 0.000 1.076 251 L CA 2.186 56.922 54.840 -0.173 0.000 0.749 251 L CB -0.703 41.283 42.059 -0.121 0.000 0.893 251 L HN 0.299 nan 8.230 nan 0.000 0.432 252 A N -0.825 121.872 122.820 -0.205 0.000 1.898 252 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 252 A C 2.245 179.688 177.584 -0.236 0.000 1.181 252 A CA 1.842 53.751 52.037 -0.214 0.000 0.620 252 A CB -0.857 18.034 19.000 -0.182 0.000 0.819 252 A HN 0.466 nan 8.150 nan 0.000 0.442 253 L N -0.089 120.990 121.223 -0.241 0.000 2.042 253 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 253 L C 1.936 178.634 176.870 -0.287 0.000 1.076 253 L CA 1.324 56.012 54.840 -0.253 0.000 0.749 253 L CB -0.530 41.375 42.059 -0.257 0.000 0.893 253 L HN 0.378 nan 8.230 nan 0.000 0.432 254 N N -0.294 118.189 118.700 -0.362 0.000 2.494 254 N HA -0.068 4.672 4.740 -0.000 0.000 0.182 254 N C 0.683 176.090 175.510 -0.172 0.000 1.076 254 N CA 0.683 53.506 53.050 -0.379 0.000 0.908 254 N CB -0.085 37.957 38.487 -0.742 0.000 0.967 254 N HN 0.421 nan 8.380 nan 0.000 0.449 255 N N 0.016 118.584 118.700 -0.220 0.000 2.282 255 N HA 0.086 4.825 4.740 -0.000 0.000 0.240 255 N C -0.606 174.739 175.510 -0.274 0.000 1.182 255 N CA 0.132 53.036 53.050 -0.244 0.000 0.874 255 N CB 1.115 39.393 38.487 -0.349 0.000 1.126 255 N HN -0.060 nan 8.380 nan 0.000 0.516 256 T N 0.568 114.973 114.554 -0.248 0.000 2.829 256 T HA 0.359 4.709 4.350 -0.000 0.000 0.280 256 T C -0.307 174.321 174.700 -0.120 0.000 0.999 256 T CA -0.364 61.631 62.100 -0.175 0.000 0.983 256 T CB 1.179 69.887 68.868 -0.266 0.000 0.968 256 T HN -0.030 nan 8.240 nan 0.000 0.446 257 Y N 1.429 121.855 120.300 0.211 0.000 2.397 257 Y HA 0.299 4.849 4.550 -0.000 0.000 0.335 257 Y C 1.357 177.359 175.900 0.171 0.000 1.213 257 Y CA -0.031 58.172 58.100 0.171 0.000 1.391 257 Y CB 0.541 39.074 38.460 0.122 0.000 1.293 257 Y HN 0.524 nan 8.280 nan 0.000 0.557 258 S N 3.561 119.408 115.700 0.245 0.000 2.651 258 S HA 0.266 4.736 4.470 -0.000 0.000 0.291 258 S C -1.599 173.081 174.600 0.132 0.000 1.141 258 S CA -1.182 57.108 58.200 0.150 0.000 1.027 258 S CB 1.392 64.644 63.200 0.087 0.000 1.043 258 S HN 0.488 nan 8.310 nan 0.000 0.530 259 P HA -0.164 nan 4.420 nan 0.000 0.213 259 P C 1.529 178.846 177.300 0.029 0.000 1.176 259 P CA 1.305 64.435 63.100 0.050 0.000 0.919 259 P CB -0.141 31.580 31.700 0.034 0.000 0.791 260 V N -4.861 115.072 119.914 0.031 0.000 3.174 260 V HA 0.122 4.242 4.120 -0.000 0.000 0.254 260 V C 1.075 177.187 176.094 0.030 0.000 1.120 260 V CA 0.400 62.712 62.300 0.020 0.000 1.114 260 V CB -1.246 30.587 31.823 0.017 0.000 0.756 260 V HN -0.119 nan 8.190 nan 0.000 0.467 261 L N 0.562 121.820 121.223 0.059 0.000 2.399 261 L HA 0.433 4.773 4.340 -0.000 0.000 0.266 261 L C 1.221 178.134 176.870 0.072 0.000 1.114 261 L CA -0.242 54.651 54.840 0.087 0.000 0.804 261 L CB 0.624 42.757 42.059 0.124 0.000 1.146 261 L HN -0.036 nan 8.230 nan 0.000 0.451 262 K N 0.830 121.246 120.400 0.026 0.000 2.374 262 K HA 0.200 4.519 4.320 -0.000 0.000 0.196 262 K C -0.914 175.472 176.600 -0.356 0.000 1.023 262 K CA 0.273 56.428 56.287 -0.221 0.000 1.103 262 K CB 0.326 32.599 32.500 -0.379 0.000 0.848 262 K HN 0.355 nan 8.250 nan 0.000 0.528 263 Y N -0.119 120.345 120.300 0.273 0.000 2.553 263 Y HA 0.111 4.661 4.550 -0.000 0.000 0.347 263 Y C 0.515 176.502 175.900 0.146 0.000 1.019 263 Y CA -1.371 56.896 58.100 0.279 0.000 1.032 263 Y CB 1.508 40.073 38.460 0.174 0.000 1.284 263 Y HN -0.119 nan 8.280 nan 0.000 0.466 264 T N -1.479 113.127 114.554 0.086 0.000 2.860 264 T HA 0.169 4.519 4.350 -0.000 0.000 0.299 264 T C -2.162 172.609 174.700 0.118 0.000 1.045 264 T CA -1.597 60.452 62.100 -0.084 0.000 1.071 264 T CB 1.208 69.909 68.868 -0.277 0.000 0.985 264 T HN 0.329 nan 8.240 nan 0.000 0.537 265 P HA -0.181 nan 4.420 nan 0.000 0.216 265 P C 1.442 178.985 177.300 0.404 0.000 1.150 265 P CA 1.166 64.377 63.100 0.184 0.000 0.843 265 P CB -0.146 31.572 31.700 0.030 0.000 0.787 266 H N 0.066 119.343 119.070 0.345 0.000 2.326 266 H HA -0.094 4.462 4.556 -0.000 0.000 0.301 266 H C 1.844 177.421 175.328 0.416 0.000 1.081 266 H CA 1.688 58.066 56.048 0.550 0.000 1.334 266 H CB -0.177 29.848 29.762 0.438 0.000 1.385 266 H HN 0.133 nan 8.280 nan 0.000 0.504 267 Q N 0.257 120.289 119.800 0.386 0.000 2.061 267 Q HA -0.138 4.201 4.340 -0.000 0.000 0.204 267 Q C 2.785 178.853 176.000 0.112 0.000 0.984 267 Q CA 1.614 57.575 55.803 0.263 0.000 0.846 267 Q CB -0.002 28.919 28.738 0.305 0.000 0.902 267 Q HN 0.436 nan 8.270 nan 0.000 0.421 268 L N -0.167 121.123 121.223 0.112 0.000 2.131 268 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 268 L C 2.179 179.043 176.870 -0.010 0.000 1.092 268 L CA 0.425 55.283 54.840 0.029 0.000 0.759 268 L CB -0.184 41.927 42.059 0.086 0.000 0.903 268 L HN 0.268 nan 8.230 nan 0.000 0.435 269 L N -1.437 119.768 121.223 -0.029 0.000 2.168 269 L HA 0.010 4.350 4.340 -0.000 0.000 0.203 269 L C 1.592 178.214 176.870 -0.413 0.000 1.078 269 L CA 1.582 56.271 54.840 -0.252 0.000 0.780 269 L CB -0.164 41.587 42.059 -0.514 0.000 0.939 269 L HN 0.002 nan 8.230 nan 0.000 0.451 270 F N 0.560 120.370 119.950 -0.233 0.000 2.693 270 F HA 0.516 5.043 4.527 -0.000 0.000 0.303 270 F C 1.249 176.977 175.800 -0.120 0.000 1.097 270 F CA 0.247 58.112 58.000 -0.225 0.000 1.330 270 F CB -0.452 38.305 39.000 -0.405 0.000 1.067 270 F HN 0.151 nan 8.300 nan 0.000 0.565 271 G N 1.090 109.900 108.800 0.017 0.000 2.731 271 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.686 271 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.686 271 G C -0.761 174.154 174.900 0.026 0.000 1.395 271 G CA -0.885 44.213 45.100 -0.003 0.000 0.870 271 G HN 0.088 nan 8.290 nan 0.000 0.591 278 F N 1.748 121.657 119.950 -0.070 0.000 2.396 278 F HA 0.637 5.164 4.527 -0.000 0.000 0.343 278 F C 1.795 177.573 175.800 -0.038 0.000 1.104 278 F CA -0.175 57.782 58.000 -0.072 0.000 1.161 278 F CB 1.015 39.952 39.000 -0.104 0.000 1.146 278 F HN -0.026 nan 8.300 nan 0.000 0.522 279 A N 1.929 124.835 122.820 0.143 0.000 2.123 279 A HA 0.018 4.338 4.320 -0.000 0.000 0.214 279 A C 0.650 178.279 177.584 0.074 0.000 1.152 279 A CA 0.673 52.759 52.037 0.080 0.000 0.728 279 A CB -0.275 18.755 19.000 0.050 0.000 0.814 279 A HN 0.650 nan 8.150 nan 0.000 0.464 280 N N -0.712 118.039 118.700 0.085 0.000 2.549 280 N HA 0.211 4.951 4.740 -0.000 0.000 0.290 280 N C -0.191 175.312 175.510 -0.011 0.000 1.122 280 N CA -0.190 52.879 53.050 0.032 0.000 0.885 280 N CB 1.791 40.282 38.487 0.007 0.000 1.455 280 N HN 0.068 nan 8.380 nan 0.000 0.521 281 Q N 1.458 121.251 119.800 -0.012 0.000 2.311 281 Q HA 0.016 4.356 4.340 -0.000 0.000 0.203 281 Q C 0.844 176.764 176.000 -0.132 0.000 0.954 281 Q CA 1.264 57.016 55.803 -0.085 0.000 0.885 281 Q CB 0.226 28.969 28.738 0.008 0.000 0.963 281 Q HN 0.672 nan 8.270 nan 0.000 0.471 282 D N -1.530 118.825 120.400 -0.075 0.000 2.110 282 D HA -0.104 4.536 4.640 -0.000 0.000 0.202 282 D C 1.580 177.823 176.300 -0.095 0.000 0.975 282 D CA 1.850 55.811 54.000 -0.065 0.000 0.839 282 D CB -0.065 40.718 40.800 -0.029 0.000 0.996 282 D HN 0.345 nan 8.370 nan 0.000 0.464 283 T N -1.818 112.681 114.554 -0.091 0.000 3.088 283 T HA 0.079 4.429 4.350 -0.000 0.000 0.259 283 T C 1.445 176.057 174.700 -0.147 0.000 1.122 283 T CA 0.122 62.166 62.100 -0.094 0.000 1.095 283 T CB -0.414 68.419 68.868 -0.057 0.000 0.930 283 T HN 0.303 nan 8.240 nan 0.000 0.508 284 L N 1.254 122.338 121.223 -0.231 0.000 3.717 284 L HA -0.243 4.097 4.340 -0.000 0.000 0.414 284 L C 0.022 176.806 176.870 -0.145 0.000 1.228 284 L CA 0.625 55.241 54.840 -0.373 0.000 0.918 284 L CB -2.181 39.592 42.059 -0.476 0.000 1.865 284 L HN 0.327 nan 8.230 nan 0.000 0.922 285 D N -2.101 118.263 120.400 -0.059 0.000 3.046 285 D HA -0.190 4.450 4.640 -0.000 0.000 0.210 285 D C 0.396 176.688 176.300 -0.014 0.000 1.124 285 D CA 1.349 55.350 54.000 0.001 0.000 0.986 285 D CB -0.891 39.947 40.800 0.064 0.000 1.118 285 D HN 0.495 nan 8.370 nan 0.000 0.416 286 L N 0.623 121.821 121.223 -0.041 0.000 2.416 286 L HA 0.272 4.612 4.340 -0.000 0.000 0.272 286 L C 2.048 178.902 176.870 -0.028 0.000 1.161 286 L CA 0.898 55.716 54.840 -0.037 0.000 0.845 286 L CB 0.767 42.793 42.059 -0.055 0.000 1.119 286 L HN 0.076 nan 8.230 nan 0.000 0.464 287 T N -1.617 112.925 114.554 -0.020 0.000 2.964 287 T HA 0.063 4.413 4.350 -0.000 0.000 0.250 287 T C 0.837 175.528 174.700 -0.015 0.000 0.982 287 T CA -0.400 61.691 62.100 -0.015 0.000 0.959 287 T CB 0.143 69.006 68.868 -0.008 0.000 1.141 287 T HN 0.446 nan 8.240 nan 0.000 0.494 288 R N 1.955 122.445 120.500 -0.017 0.000 2.316 288 R HA 0.178 4.517 4.340 -0.000 0.000 0.314 288 R C 1.576 177.865 176.300 -0.018 0.000 1.069 288 R CA 0.176 56.267 56.100 -0.016 0.000 0.959 288 R CB 0.743 31.034 30.300 -0.016 0.000 0.987 288 R HN 0.375 nan 8.270 nan 0.000 0.446 289 E N 3.658 123.849 120.200 -0.015 0.000 2.086 289 E HA -0.344 4.006 4.350 -0.000 0.000 0.205 289 E C 1.212 177.802 176.600 -0.018 0.000 1.027 289 E CA 2.505 58.895 56.400 -0.015 0.000 0.830 289 E CB -0.033 29.660 29.700 -0.011 0.000 0.751 289 E HN 0.803 nan 8.360 nan 0.000 0.456 290 E N -0.258 119.932 120.200 -0.017 0.000 2.106 290 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 290 E C 1.972 178.557 176.600 -0.024 0.000 0.984 290 E CA 1.252 57.642 56.400 -0.017 0.000 0.806 290 E CB -0.027 29.666 29.700 -0.013 0.000 0.750 290 E HN 0.492 nan 8.360 nan 0.000 0.458 291 E N 0.533 120.716 120.200 -0.029 0.000 2.028 291 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 291 E C 2.391 178.964 176.600 -0.044 0.000 0.988 291 E CA 0.889 57.265 56.400 -0.039 0.000 0.799 291 E CB -0.170 29.506 29.700 -0.041 0.000 0.755 291 E HN 0.300 nan 8.360 nan 0.000 0.447 292 L N 0.961 122.160 121.223 -0.040 0.000 2.043 292 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 292 L C 2.756 179.603 176.870 -0.038 0.000 1.075 292 L CA 1.031 55.846 54.840 -0.041 0.000 0.752 292 L CB -0.385 41.654 42.059 -0.032 0.000 0.891 292 L HN 0.128 nan 8.230 nan 0.000 0.432 293 S N -0.306 115.375 115.700 -0.032 0.000 2.383 293 S HA -0.156 4.314 4.470 -0.000 0.000 0.227 293 S C 1.861 176.440 174.600 -0.036 0.000 1.026 293 S CA 1.017 59.200 58.200 -0.029 0.000 0.981 293 S CB -0.167 63.019 63.200 -0.023 0.000 0.818 293 S HN 0.273 nan 8.310 nan 0.000 0.472 294 L N 1.680 122.879 121.223 -0.039 0.000 2.017 294 L HA 0.036 4.375 4.340 -0.000 0.000 0.208 294 L C 2.108 178.941 176.870 -0.062 0.000 1.073 294 L CA 1.653 56.465 54.840 -0.046 0.000 0.745 294 L CB -1.139 40.894 42.059 -0.044 0.000 0.894 294 L HN 0.403 nan 8.230 nan 0.000 0.432 295 L N -0.274 120.907 121.223 -0.069 0.000 1.990 295 L HA -0.287 4.053 4.340 -0.000 0.000 0.213 295 L C 2.625 179.449 176.870 -0.078 0.000 1.072 295 L CA 2.364 57.152 54.840 -0.087 0.000 0.755 295 L CB -1.086 40.919 42.059 -0.091 0.000 0.889 295 L HN 0.534 nan 8.230 nan 0.000 0.432 296 Q N -0.067 119.700 119.800 -0.054 0.000 2.077 296 Q HA -0.267 4.073 4.340 -0.000 0.000 0.206 296 Q C 2.129 178.102 176.000 -0.043 0.000 0.989 296 Q CA 2.450 58.232 55.803 -0.035 0.000 0.853 296 Q CB -0.288 28.436 28.738 -0.023 0.000 0.907 296 Q HN 0.672 nan 8.270 nan 0.000 0.418 297 E N -0.473 119.696 120.200 -0.052 0.000 2.085 297 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 297 E C 1.996 178.551 176.600 -0.076 0.000 0.994 297 E CA 1.477 57.841 56.400 -0.060 0.000 0.801 297 E CB -0.198 29.470 29.700 -0.053 0.000 0.743 297 E HN 0.471 nan 8.360 nan 0.000 0.453 298 I N 0.493 121.009 120.570 -0.090 0.000 2.286 298 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 298 I C 2.433 178.451 176.117 -0.165 0.000 1.104 298 I CA 0.600 61.828 61.300 -0.121 0.000 1.397 298 I CB -0.181 37.740 38.000 -0.132 0.000 1.072 298 I HN 0.015 nan 8.210 nan 0.000 0.417 299 R N 0.536 120.936 120.500 -0.168 0.000 2.081 299 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 299 R C 2.282 178.511 176.300 -0.117 0.000 1.131 299 R CA 1.708 57.658 56.100 -0.250 0.000 0.960 299 R CB -1.167 29.061 30.300 -0.120 0.000 0.856 299 R HN 0.343 nan 8.270 nan 0.000 0.436 300 T N 1.058 115.608 114.554 -0.007 0.000 2.720 300 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 300 T C 1.983 176.704 174.700 0.036 0.000 1.037 300 T CA 1.866 64.004 62.100 0.063 0.000 1.144 300 T CB -0.118 68.699 68.868 -0.086 0.000 0.864 300 T HN 0.285 nan 8.240 nan 0.000 0.444 301 S N 1.340 117.011 115.700 -0.047 0.000 2.406 301 S HA 0.108 4.578 4.470 -0.000 0.000 0.228 301 S C 2.029 176.614 174.600 -0.025 0.000 1.020 301 S CA 0.701 58.876 58.200 -0.041 0.000 0.965 301 S CB -0.337 62.822 63.200 -0.067 0.000 0.798 301 S HN 0.361 nan 8.310 nan 0.000 0.488 302 L N -0.562 120.600 121.223 -0.102 0.000 2.095 302 L HA 0.012 4.352 4.340 -0.000 0.000 0.204 302 L C 2.212 179.081 176.870 -0.002 0.000 1.080 302 L CA 1.071 55.827 54.840 -0.140 0.000 0.759 302 L CB -0.504 41.359 42.059 -0.325 0.000 0.914 302 L HN 0.252 nan 8.230 nan 0.000 0.439 303 Y N -1.019 119.319 120.300 0.063 0.000 2.365 303 Y HA 0.011 4.561 4.550 -0.000 0.000 0.293 303 Y C 1.686 177.591 175.900 0.008 0.000 1.119 303 Y CA -0.507 57.613 58.100 0.033 0.000 1.203 303 Y CB -0.889 37.581 38.460 0.016 0.000 1.026 303 Y HN 0.148 nan 8.280 nan 0.000 0.549 304 H N 0.000 119.149 119.070 0.132 0.000 2.539 304 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 304 H CA 0.000 56.089 56.048 0.068 0.000 1.023 304 H CB 0.000 29.785 29.762 0.039 0.000 1.292 304 H HN 0.000 nan 8.280 nan 0.000 0.496