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 2h48_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 CRGDSPGVVW 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 0.000 174.698 174.700 -0.003 0.000 1.109 125 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 125 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 126 S N 1.496 117.194 115.700 -0.003 0.000 2.605 126 S HA 0.122 4.592 4.470 0.000 0.000 0.217 126 S C 1.916 176.512 174.600 -0.006 0.000 0.958 126 S CA 0.689 58.887 58.200 -0.004 0.000 0.919 126 S CB -0.209 62.989 63.200 -0.004 0.000 0.780 126 S HN 0.927 nan 8.310 nan 0.000 0.507 127 S N 0.932 116.629 115.700 -0.005 0.000 2.461 127 S HA 0.242 4.712 4.470 0.000 0.000 0.228 127 S C 1.260 175.856 174.600 -0.007 0.000 1.005 127 S CA 0.176 58.372 58.200 -0.006 0.000 0.942 127 S CB -0.869 62.328 63.200 -0.005 0.000 0.776 127 S HN 0.641 nan 8.310 nan 0.000 0.514 128 G N 1.349 110.145 108.800 -0.007 0.000 2.611 128 G HA2 0.351 4.311 3.960 0.000 0.000 0.273 128 G HA3 0.351 4.311 3.960 0.000 0.000 0.273 128 G C 0.968 175.862 174.900 -0.010 0.000 1.305 128 G CA 0.032 45.127 45.100 -0.009 0.000 1.010 128 G HN 0.477 nan 8.290 nan 0.000 0.509 129 S N -1.312 114.381 115.700 -0.012 0.000 2.447 129 S HA -0.070 4.400 4.470 0.000 0.000 0.233 129 S C 1.577 176.169 174.600 -0.013 0.000 1.006 129 S CA 1.600 59.792 58.200 -0.014 0.000 0.957 129 S CB -0.096 63.094 63.200 -0.017 0.000 0.773 129 S HN 0.556 nan 8.310 nan 0.000 0.507 130 E N 1.470 121.663 120.200 -0.012 0.000 2.478 130 E HA 0.373 4.723 4.350 0.000 0.000 0.194 130 E C 1.616 178.211 176.600 -0.009 0.000 1.045 130 E CA 0.371 56.765 56.400 -0.010 0.000 0.868 130 E CB -0.428 29.267 29.700 -0.007 0.000 0.885 130 E HN 0.566 nan 8.360 nan 0.000 0.505 131 G N 2.077 110.872 108.800 -0.009 0.000 2.665 131 G HA2 -0.458 3.502 3.960 0.000 0.000 0.326 131 G HA3 -0.458 3.502 3.960 0.000 0.000 0.326 131 G C 0.938 175.834 174.900 -0.007 0.000 1.231 131 G CA 0.661 45.756 45.100 -0.009 0.000 0.992 131 G HN 0.335 nan 8.290 nan 0.000 0.549 132 N N 0.649 119.345 118.700 -0.007 0.000 2.412 132 N HA 0.123 4.863 4.740 0.000 0.000 0.184 132 N C 0.797 176.305 175.510 -0.003 0.000 1.101 132 N CA 0.691 53.738 53.050 -0.005 0.000 0.881 132 N CB 0.294 38.778 38.487 -0.006 0.000 0.969 132 N HN 0.373 nan 8.380 nan 0.000 0.459 133 V N 2.446 122.358 119.914 -0.004 0.000 2.479 133 V HA 0.018 4.138 4.120 0.000 0.000 0.281 133 V C 0.722 176.818 176.094 0.005 0.000 1.031 133 V CA -0.392 61.908 62.300 0.000 0.000 1.038 133 V CB 0.370 32.193 31.823 -0.001 0.000 0.981 133 V HN 0.029 nan 8.190 nan 0.000 0.478 134 K N 4.666 125.071 120.400 0.009 0.000 2.451 134 K HA 0.225 4.545 4.320 0.000 0.000 0.280 134 K C -0.603 176.005 176.600 0.014 0.000 1.020 134 K CA -0.317 55.977 56.287 0.011 0.000 1.008 134 K CB 0.348 32.856 32.500 0.014 0.000 0.917 134 K HN 0.353 nan 8.250 nan 0.000 0.478 135 L N 2.546 123.776 121.223 0.012 0.000 2.350 135 L HA 0.130 4.470 4.340 0.000 0.000 0.275 135 L C 0.052 176.933 176.870 0.018 0.000 1.099 135 L CA -0.238 54.610 54.840 0.012 0.000 0.808 135 L CB 1.100 43.163 42.059 0.006 0.000 1.149 135 L HN 0.696 nan 8.230 nan 0.000 0.442 136 C N 3.175 122.489 119.300 0.022 0.000 2.373 136 C HA 0.547 5.007 4.460 0.000 0.000 0.354 136 C C 0.990 175.991 174.990 0.018 0.000 1.249 136 C CA -0.805 58.230 59.018 0.028 0.000 1.784 136 C CB -1.031 26.734 27.740 0.042 0.000 2.408 136 C HN 0.923 nan 8.230 nan 0.000 0.542 137 S N 5.381 121.090 115.700 0.016 0.000 2.624 137 S HA 0.288 4.758 4.470 0.000 0.000 0.263 137 S C 0.977 175.580 174.600 0.004 0.000 1.287 137 S CA -0.582 57.623 58.200 0.008 0.000 0.990 137 S CB 0.571 63.775 63.200 0.007 0.000 0.950 137 S HN 0.776 nan 8.310 nan 0.000 0.561 138 L N 0.438 121.657 121.223 -0.006 0.000 2.201 138 L HA -0.060 4.280 4.340 0.000 0.000 0.212 138 L C 2.561 179.424 176.870 -0.013 0.000 1.105 138 L CA 1.297 56.126 54.840 -0.018 0.000 0.775 138 L CB -0.599 41.444 42.059 -0.026 0.000 0.913 138 L HN 0.710 nan 8.230 nan 0.000 0.440 139 E N -0.080 120.119 120.200 -0.002 0.000 2.072 139 E HA -0.188 4.162 4.350 0.000 0.000 0.190 139 E C 2.072 178.684 176.600 0.020 0.000 0.982 139 E CA 0.930 57.334 56.400 0.006 0.000 0.803 139 E CB -0.035 29.669 29.700 0.008 0.000 0.755 139 E HN 0.414 nan 8.360 nan 0.000 0.453 140 E N 0.342 120.557 120.200 0.025 0.000 2.072 140 E HA -0.148 4.202 4.350 0.000 0.000 0.191 140 E C 2.061 178.697 176.600 0.060 0.000 0.985 140 E CA 0.907 57.331 56.400 0.041 0.000 0.801 140 E CB -0.142 29.581 29.700 0.039 0.000 0.750 140 E HN 0.271 nan 8.360 nan 0.000 0.452 141 A N 1.003 123.850 122.820 0.046 0.000 1.972 141 A HA -0.194 4.126 4.320 0.000 0.000 0.219 141 A C 2.021 179.645 177.584 0.066 0.000 1.169 141 A CA 1.158 53.230 52.037 0.059 0.000 0.635 141 A CB -0.140 18.861 19.000 0.002 0.000 0.810 141 A HN 0.107 nan 8.150 nan 0.000 0.446 142 Q N -0.980 118.838 119.800 0.030 0.000 2.302 142 Q HA 0.008 4.348 4.340 0.000 0.000 0.202 142 Q C 2.117 178.189 176.000 0.120 0.000 0.936 142 Q CA 0.597 56.425 55.803 0.042 0.000 0.886 142 Q CB -0.353 28.381 28.738 -0.007 0.000 0.986 142 Q HN 0.647 nan 8.270 nan 0.000 0.487 143 R N 1.062 121.619 120.500 0.096 0.000 2.092 143 R HA -0.010 4.331 4.340 0.000 0.000 0.231 143 R C 2.037 178.408 176.300 0.118 0.000 1.119 143 R CA 0.699 56.854 56.100 0.091 0.000 0.970 143 R CB -0.234 30.103 30.300 0.062 0.000 0.864 143 R HN 0.261 nan 8.270 nan 0.000 0.440 144 I N -0.830 119.832 120.570 0.154 0.000 2.315 144 I HA -0.246 3.924 4.170 0.000 0.000 0.248 144 I C 1.643 177.867 176.117 0.179 0.000 1.117 144 I CA 1.043 62.437 61.300 0.158 0.000 1.404 144 I CB -0.288 37.821 38.000 0.183 0.000 1.071 144 I HN 0.183 nan 8.210 nan 0.000 0.419 145 W N 1.215 122.522 121.300 0.012 0.000 2.595 145 W HA -0.072 4.588 4.660 0.000 0.000 0.257 145 W C 2.325 178.847 176.519 0.004 0.000 1.267 145 W CA 0.744 58.094 57.345 0.008 0.000 1.300 145 W CB -0.091 29.374 29.460 0.008 0.000 1.120 145 W HN -0.060 nan 8.180 nan 0.000 0.618 146 K N -0.922 119.590 120.400 0.186 0.000 2.276 146 K HA -0.007 4.313 4.320 0.000 0.000 0.198 146 K C 2.113 178.743 176.600 0.050 0.000 1.052 146 K CA 0.578 56.927 56.287 0.103 0.000 0.984 146 K CB -0.125 32.428 32.500 0.090 0.000 0.836 146 K HN -0.121 nan 8.250 nan 0.000 0.490 147 Q N 0.777 120.604 119.800 0.045 0.000 2.050 147 Q HA -0.048 4.292 4.340 0.000 0.000 0.202 147 Q C -0.025 175.969 176.000 -0.011 0.000 0.980 147 Q CA 1.430 57.244 55.803 0.019 0.000 0.840 147 Q CB 0.168 28.921 28.738 0.024 0.000 0.898 147 Q HN 0.153 nan 8.270 nan 0.000 0.424 148 K N -0.237 120.140 120.400 -0.038 0.000 2.259 148 K HA 0.297 4.617 4.320 0.000 0.000 0.249 148 K C -0.012 176.506 176.600 -0.136 0.000 0.942 148 K CA -0.294 55.943 56.287 -0.085 0.000 0.816 148 K CB 2.247 34.684 32.500 -0.104 0.000 1.155 148 K HN -0.112 nan 8.250 nan 0.000 0.428 149 S N 0.861 116.481 115.700 -0.134 0.000 2.207 149 S HA 0.168 4.638 4.470 0.000 0.000 0.226 149 S C 0.414 174.855 174.600 -0.266 0.000 1.286 149 S CA 0.125 58.236 58.200 -0.150 0.000 1.004 149 S CB 0.078 63.220 63.200 -0.097 0.000 0.907 149 S HN 0.680 nan 8.310 nan 0.000 0.443 150 A N 0.549 123.235 122.820 -0.223 0.000 3.029 150 A HA 0.320 4.640 4.320 0.000 0.000 0.251 150 A C 0.172 177.599 177.584 -0.260 0.000 1.749 150 A CA 0.086 51.960 52.037 -0.272 0.000 1.386 150 A CB -0.913 17.989 19.000 -0.164 0.000 1.043 150 A HN 0.669 nan 8.150 nan 0.000 0.638 151 E N -0.140 119.880 120.200 -0.301 0.000 3.428 151 E HA 0.281 4.631 4.350 0.000 0.000 0.191 151 E C -1.204 175.214 176.600 -0.304 0.000 0.980 151 E CA -0.038 56.199 56.400 -0.271 0.000 1.305 151 E CB 0.550 30.134 29.700 -0.193 0.000 1.105 151 E HN 0.621 nan 8.360 nan 0.000 0.455 152 I N 0.449 120.799 120.570 -0.366 0.000 2.603 152 I HA 0.254 4.424 4.170 0.000 0.000 0.300 152 I C -0.475 175.502 176.117 -0.235 0.000 1.017 152 I CA -0.823 60.309 61.300 -0.281 0.000 1.098 152 I CB 0.893 38.711 38.000 -0.304 0.000 1.279 152 I HN -0.006 nan 8.210 nan 0.000 0.437 153 Y N 5.779 126.057 120.300 -0.037 0.000 2.544 153 Y HA 0.188 4.738 4.550 0.000 0.000 0.330 153 Y C -1.636 174.304 175.900 0.066 0.000 1.136 153 Y CA -1.332 56.775 58.100 0.012 0.000 1.417 153 Y CB -0.287 38.193 38.460 0.033 0.000 1.229 153 Y HN 0.327 nan 8.280 nan 0.000 0.532 154 P HA 0.157 nan 4.420 nan 0.000 0.271 154 P C -0.551 176.881 177.300 0.220 0.000 1.216 154 P CA -0.161 63.088 63.100 0.247 0.000 0.776 154 P CB 0.972 32.792 31.700 0.199 0.000 0.881 155 I N -0.540 120.156 120.570 0.210 0.000 2.525 155 I HA 0.487 4.657 4.170 0.000 0.000 0.301 155 I C 0.052 176.224 176.117 0.091 0.000 0.992 155 I CA -1.420 59.962 61.300 0.137 0.000 1.162 155 I CB 1.370 39.444 38.000 0.123 0.000 1.332 155 I HN 0.116 nan 8.210 nan 0.000 0.458 156 M N 3.205 122.839 119.600 0.056 0.000 2.288 156 M HA 0.206 4.686 4.480 0.000 0.000 0.334 156 M C 0.049 176.354 176.300 0.009 0.000 1.150 156 M CA -0.338 54.981 55.300 0.032 0.000 1.118 156 M CB 0.499 33.112 32.600 0.022 0.000 1.501 156 M HN 0.628 nan 8.290 nan 0.000 0.462 157 D N 2.258 122.658 120.400 0.000 0.000 2.531 157 D HA -0.079 4.561 4.640 0.000 0.000 0.239 157 D C 0.727 177.014 176.300 -0.021 0.000 1.144 157 D CA 0.678 54.670 54.000 -0.014 0.000 0.869 157 D CB 0.746 41.537 40.800 -0.014 0.000 1.160 157 D HN 0.548 nan 8.370 nan 0.000 0.484 158 K N 2.029 122.412 120.400 -0.027 0.000 2.152 158 K HA -0.183 4.137 4.320 0.000 0.000 0.206 158 K C 1.833 178.412 176.600 -0.035 0.000 1.048 158 K CA 1.452 57.717 56.287 -0.036 0.000 0.933 158 K CB 0.061 32.540 32.500 -0.036 0.000 0.721 158 K HN 0.470 nan 8.250 nan 0.000 0.447 159 S N -0.352 115.331 115.700 -0.028 0.000 2.402 159 S HA -0.104 4.366 4.470 0.000 0.000 0.229 159 S C 1.861 176.446 174.600 -0.024 0.000 1.021 159 S CA 1.360 59.545 58.200 -0.025 0.000 0.974 159 S CB -0.064 63.123 63.200 -0.022 0.000 0.800 159 S HN 0.389 nan 8.310 nan 0.000 0.484 160 S N 1.149 116.835 115.700 -0.023 0.000 2.526 160 S HA 0.233 4.703 4.470 0.000 0.000 0.220 160 S C 0.713 175.299 174.600 -0.023 0.000 1.017 160 S CA -0.813 57.375 58.200 -0.020 0.000 0.930 160 S CB -0.377 62.815 63.200 -0.014 0.000 0.856 160 S HN 0.725 nan 8.310 nan 0.000 0.497 161 R N 1.942 122.425 120.500 -0.029 0.000 2.539 161 R HA 0.387 4.727 4.340 0.000 0.000 0.275 161 R C -0.816 175.457 176.300 -0.045 0.000 1.077 161 R CA 0.341 56.421 56.100 -0.033 0.000 1.097 161 R CB 0.065 30.342 30.300 -0.038 0.000 1.018 161 R HN 0.158 nan 8.270 nan 0.000 0.483 162 T N 0.803 115.332 114.554 -0.043 0.000 3.401 162 T HA 0.313 4.663 4.350 0.000 0.000 0.341 162 T C -0.114 174.559 174.700 -0.044 0.000 1.674 162 T CA -0.908 61.162 62.100 -0.050 0.000 1.600 162 T CB 0.191 69.026 68.868 -0.055 0.000 0.974 162 T HN 0.567 nan 8.240 nan 0.000 0.672 163 R N 1.409 121.876 120.500 -0.056 0.000 2.442 163 R HA 0.488 4.828 4.340 0.000 0.000 0.291 163 R C -0.729 175.659 176.300 0.147 0.000 1.069 163 R CA -0.579 55.519 56.100 -0.003 0.000 1.022 163 R CB 0.449 30.538 30.300 -0.351 0.000 0.976 163 R HN 0.324 nan 8.270 nan 0.000 0.443 164 L N 1.886 123.291 121.223 0.302 0.000 2.346 164 L HA 0.651 4.991 4.340 0.000 0.000 0.274 164 L C -0.441 176.782 176.870 0.588 0.000 1.007 164 L CA -0.368 54.675 54.840 0.339 0.000 0.818 164 L CB 1.950 44.029 42.059 0.032 0.000 1.284 164 L HN 0.779 nan 8.230 nan 0.000 0.424 165 A N 2.687 125.777 122.820 0.450 0.000 2.475 165 A HA 0.852 5.172 4.320 0.000 0.000 0.301 165 A C -1.876 175.704 177.584 -0.006 0.000 1.059 165 A CA -0.475 51.700 52.037 0.230 0.000 0.710 165 A CB 1.709 20.724 19.000 0.025 0.000 1.288 165 A HN 0.552 nan 8.150 nan 0.000 0.408 166 L N 2.076 123.070 121.223 -0.382 0.000 2.356 166 L HA 0.753 5.093 4.340 0.000 0.000 0.277 166 L C -1.339 175.258 176.870 -0.454 0.000 0.996 166 L CA -0.286 54.207 54.840 -0.578 0.000 0.822 166 L CB 1.248 42.572 42.059 -1.225 0.000 1.256 166 L HN 0.585 nan 8.230 nan 0.000 0.413 167 I N 6.414 126.778 120.570 -0.344 0.000 2.382 167 I HA 0.408 4.578 4.170 0.000 0.000 0.286 167 I C -0.652 175.264 176.117 -0.334 0.000 1.002 167 I CA -0.368 60.737 61.300 -0.324 0.000 1.135 167 I CB 1.559 39.442 38.000 -0.196 0.000 1.288 167 I HN 0.484 nan 8.210 nan 0.000 0.448 168 I N 6.237 126.535 120.570 -0.454 0.000 2.328 168 I HA 0.280 4.450 4.170 0.000 0.000 0.287 168 I C -0.503 175.506 176.117 -0.179 0.000 1.012 168 I CA -0.381 60.726 61.300 -0.321 0.000 1.195 168 I CB 1.467 39.239 38.000 -0.380 0.000 1.350 168 I HN 0.556 nan 8.210 nan 0.000 0.464 169 C N 6.737 125.966 119.300 -0.118 0.000 2.340 169 C HA 0.438 4.898 4.460 0.000 0.000 0.323 169 C C -0.230 174.712 174.990 -0.081 0.000 1.260 169 C CA -0.575 58.400 59.018 -0.071 0.000 1.464 169 C CB 0.042 27.740 27.740 -0.071 0.000 2.156 169 C HN 0.781 nan 8.230 nan 0.000 0.476 170 N N 3.907 122.571 118.700 -0.060 0.000 2.422 170 N HA 0.241 4.981 4.740 0.000 0.000 0.266 170 N C 0.434 175.811 175.510 -0.223 0.000 1.007 170 N CA -0.147 52.771 53.050 -0.220 0.000 0.941 170 N CB 1.558 39.910 38.487 -0.226 0.000 1.115 170 N HN 0.886 nan 8.380 nan 0.000 0.492 171 E N 1.910 121.922 120.200 -0.314 0.000 2.357 171 E HA 0.033 4.383 4.350 0.000 0.000 0.202 171 E C -0.413 176.098 176.600 -0.148 0.000 0.855 171 E CA 0.174 56.503 56.400 -0.117 0.000 1.048 171 E CB 0.470 30.136 29.700 -0.058 0.000 1.037 171 E HN 0.369 nan 8.360 nan 0.000 0.499 172 E N 0.451 120.479 120.200 -0.287 0.000 2.089 172 E HA 0.280 4.630 4.350 0.000 0.000 0.284 172 E C -1.501 174.913 176.600 -0.310 0.000 1.023 172 E CA -0.152 56.152 56.400 -0.161 0.000 0.819 172 E CB 0.471 30.110 29.700 -0.101 0.000 1.076 172 E HN 0.036 nan 8.360 nan 0.000 0.396 173 F N 1.660 121.651 119.950 0.068 0.000 2.523 173 F HA 0.290 4.817 4.527 0.000 0.000 0.329 173 F C 1.229 177.064 175.800 0.057 0.000 1.061 173 F CA -0.749 57.299 58.000 0.081 0.000 0.967 173 F CB 1.490 40.568 39.000 0.130 0.000 1.218 173 F HN 0.366 nan 8.300 nan 0.000 0.480 174 D N -0.028 120.520 120.400 0.247 0.000 2.103 174 D HA -0.072 4.568 4.640 0.000 0.000 0.199 174 D C 1.590 177.959 176.300 0.116 0.000 0.978 174 D CA 1.550 55.633 54.000 0.138 0.000 0.829 174 D CB 0.017 40.877 40.800 0.101 0.000 0.981 174 D HN 0.372 nan 8.370 nan 0.000 0.464 175 S N -0.513 115.258 115.700 0.118 0.000 2.575 175 S HA 0.225 4.695 4.470 0.000 0.000 0.230 175 S C 1.001 175.607 174.600 0.011 0.000 1.062 175 S CA -0.385 57.841 58.200 0.043 0.000 0.913 175 S CB 0.964 64.162 63.200 -0.004 0.000 0.837 175 S HN 0.219 nan 8.310 nan 0.000 0.487 176 I N 0.815 121.391 120.570 0.010 0.000 2.566 176 I HA 0.534 4.704 4.170 0.000 0.000 0.303 176 I C -2.950 173.146 176.117 -0.035 0.000 0.983 176 I CA -2.907 58.311 61.300 -0.137 0.000 1.235 176 I CB 0.098 37.853 38.000 -0.409 0.000 1.386 176 I HN -0.228 nan 8.210 nan 0.000 0.494 177 P HA -0.001 nan 4.420 nan 0.000 0.267 177 P C -0.585 176.875 177.300 0.265 0.000 1.201 177 P CA -0.216 62.936 63.100 0.087 0.000 0.775 177 P CB 0.400 32.129 31.700 0.048 0.000 0.854 178 R N 2.928 123.563 120.500 0.225 0.000 2.442 178 R HA 0.087 4.427 4.340 0.000 0.000 0.291 178 R C 0.185 176.609 176.300 0.207 0.000 1.069 178 R CA -0.006 56.242 56.100 0.247 0.000 1.022 178 R CB 0.214 30.601 30.300 0.146 0.000 0.976 178 R HN 0.428 nan 8.270 nan 0.000 0.443 179 R N 2.866 123.493 120.500 0.211 0.000 3.710 179 R HA 0.075 4.415 4.340 0.000 0.000 0.201 179 R C -0.251 176.080 176.300 0.052 0.000 1.641 179 R CA 0.020 56.169 56.100 0.081 0.000 1.390 179 R CB 0.097 30.418 30.300 0.036 0.000 1.341 179 R HN 0.497 nan 8.270 nan 0.000 0.728 180 T N 0.409 114.995 114.554 0.053 0.000 2.902 180 T HA 0.162 4.512 4.350 0.000 0.000 0.301 180 T C 1.415 176.127 174.700 0.019 0.000 1.012 180 T CA 0.964 63.084 62.100 0.035 0.000 1.151 180 T CB 1.143 70.033 68.868 0.036 0.000 0.946 180 T HN 0.812 nan 8.240 nan 0.000 0.542 181 G N 1.860 110.666 108.800 0.011 0.000 2.179 181 G HA2 -0.195 3.765 3.960 0.000 0.000 0.220 181 G HA3 -0.195 3.765 3.960 0.000 0.000 0.220 181 G C 1.135 176.033 174.900 -0.003 0.000 0.990 181 G CA 0.154 45.257 45.100 0.004 0.000 0.646 181 G HN 1.011 nan 8.290 nan 0.000 0.517 182 A N 0.254 123.072 122.820 -0.003 0.000 1.978 182 A HA 0.141 4.461 4.320 0.000 0.000 0.220 182 A C 1.928 179.502 177.584 -0.018 0.000 1.170 182 A CA 2.426 54.456 52.037 -0.012 0.000 0.636 182 A CB -0.304 18.689 19.000 -0.011 0.000 0.810 182 A HN 0.652 nan 8.150 nan 0.000 0.448 183 E N -0.092 120.098 120.200 -0.015 0.000 2.204 183 E HA -0.098 4.252 4.350 0.000 0.000 0.195 183 E C 1.758 178.347 176.600 -0.018 0.000 0.990 183 E CA 1.273 57.662 56.400 -0.019 0.000 0.821 183 E CB -0.325 29.366 29.700 -0.015 0.000 0.750 183 E HN 0.321 nan 8.360 nan 0.000 0.477 184 V N 1.107 121.013 119.914 -0.013 0.000 2.427 184 V HA -0.197 3.923 4.120 0.000 0.000 0.248 184 V C 1.550 177.634 176.094 -0.016 0.000 1.051 184 V CA 1.928 64.221 62.300 -0.013 0.000 1.048 184 V CB -0.470 31.348 31.823 -0.008 0.000 0.666 184 V HN 0.231 nan 8.190 nan 0.000 0.456 185 D N 0.203 120.593 120.400 -0.018 0.000 2.149 185 D HA -0.055 4.585 4.640 0.000 0.000 0.201 185 D C 2.099 178.380 176.300 -0.031 0.000 0.972 185 D CA 1.184 55.172 54.000 -0.021 0.000 0.835 185 D CB -0.090 40.699 40.800 -0.018 0.000 0.966 185 D HN 0.393 nan 8.370 nan 0.000 0.476 186 I N 0.926 121.476 120.570 -0.035 0.000 2.202 186 I HA -0.233 3.937 4.170 0.000 0.000 0.242 186 I C 2.328 178.421 176.117 -0.040 0.000 1.091 186 I CA 1.074 62.348 61.300 -0.044 0.000 1.368 186 I CB -0.453 37.520 38.000 -0.046 0.000 1.058 186 I HN -0.043 nan 8.210 nan 0.000 0.410 187 T N 0.581 115.116 114.554 -0.031 0.000 2.652 187 T HA -0.158 4.192 4.350 0.000 0.000 0.267 187 T C 1.943 176.626 174.700 -0.029 0.000 1.039 187 T CA 1.663 63.747 62.100 -0.028 0.000 1.153 187 T CB -0.903 67.952 68.868 -0.021 0.000 0.863 187 T HN 0.588 nan 8.240 nan 0.000 0.428 188 G N 1.615 110.398 108.800 -0.028 0.000 2.459 188 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 188 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 188 G C 1.551 176.427 174.900 -0.039 0.000 1.183 188 G CA 0.883 45.966 45.100 -0.028 0.000 0.776 188 G HN 0.264 nan 8.290 nan 0.000 0.552 189 M N 0.696 120.269 119.600 -0.046 0.000 2.132 189 M HA -0.019 4.461 4.480 0.000 0.000 0.263 189 M C 2.753 179.009 176.300 -0.075 0.000 1.065 189 M CA 1.385 56.647 55.300 -0.064 0.000 1.122 189 M CB -1.665 30.896 32.600 -0.064 0.000 1.365 189 M HN 0.171 nan 8.290 nan 0.000 0.411 190 T N 0.999 115.516 114.554 -0.061 0.000 2.684 190 T HA -0.156 4.195 4.350 0.000 0.000 0.267 190 T C 1.901 176.576 174.700 -0.042 0.000 1.036 190 T CA 1.367 63.435 62.100 -0.053 0.000 1.148 190 T CB -0.084 68.758 68.868 -0.043 0.000 0.863 190 T HN 0.192 nan 8.240 nan 0.000 0.436 191 M N 0.563 120.141 119.600 -0.037 0.000 2.132 191 M HA 0.075 4.556 4.480 0.000 0.000 0.263 191 M C 2.334 178.612 176.300 -0.037 0.000 1.065 191 M CA 1.029 56.311 55.300 -0.030 0.000 1.122 191 M CB -1.553 31.032 32.600 -0.025 0.000 1.365 191 M HN 0.219 nan 8.290 nan 0.000 0.411 192 L N 0.671 121.862 121.223 -0.053 0.000 1.989 192 L HA -0.158 4.182 4.340 0.000 0.000 0.211 192 L C 2.167 178.981 176.870 -0.094 0.000 1.071 192 L CA 1.814 56.612 54.840 -0.071 0.000 0.749 192 L CB -0.773 41.234 42.059 -0.086 0.000 0.890 192 L HN 0.237 nan 8.230 nan 0.000 0.431 193 L N -1.057 120.093 121.223 -0.122 0.000 2.141 193 L HA -0.180 4.160 4.340 0.000 0.000 0.209 193 L C 2.659 179.558 176.870 0.048 0.000 1.094 193 L CA 1.068 55.828 54.840 -0.134 0.000 0.763 193 L CB -0.594 41.340 42.059 -0.208 0.000 0.908 193 L HN 0.430 nan 8.230 nan 0.000 0.437 194 Q N -0.117 119.693 119.800 0.017 0.000 2.079 194 Q HA -0.163 4.177 4.340 0.000 0.000 0.200 194 Q C 1.946 177.953 176.000 0.011 0.000 0.974 194 Q CA 1.232 57.052 55.803 0.027 0.000 0.840 194 Q CB -0.112 28.629 28.738 0.005 0.000 0.898 194 Q HN 0.529 nan 8.270 nan 0.000 0.430 195 N N 0.766 119.463 118.700 -0.004 0.000 2.223 195 N HA -0.119 4.621 4.740 0.000 0.000 0.185 195 N C 1.548 177.055 175.510 -0.005 0.000 1.016 195 N CA 1.000 54.044 53.050 -0.010 0.000 0.863 195 N CB -0.105 38.372 38.487 -0.016 0.000 0.983 195 N HN 0.248 nan 8.380 nan 0.000 0.429 196 L N -0.800 120.433 121.223 0.017 0.000 2.591 196 L HA 0.195 4.535 4.340 0.000 0.000 0.228 196 L C 1.052 177.895 176.870 -0.045 0.000 1.133 196 L CA 0.258 55.123 54.840 0.040 0.000 0.880 196 L CB -0.106 42.007 42.059 0.091 0.000 1.033 196 L HN 0.222 nan 8.230 nan 0.000 0.450 197 G N -1.255 107.499 108.800 -0.075 0.000 2.138 197 G HA2 -0.258 3.702 3.960 0.000 0.000 0.193 197 G HA3 -0.258 3.702 3.960 0.000 0.000 0.193 197 G C -0.291 174.417 174.900 -0.319 0.000 0.998 197 G CA -0.687 44.289 45.100 -0.207 0.000 0.668 197 G HN 0.205 nan 8.290 nan 0.000 0.516 198 Y N 1.232 121.517 120.300 -0.026 0.000 2.342 198 Y HA 0.617 5.167 4.550 0.000 0.000 0.334 198 Y C 0.894 176.794 175.900 0.000 0.000 1.067 198 Y CA -0.591 57.511 58.100 0.003 0.000 1.128 198 Y CB 1.902 40.364 38.460 0.003 0.000 1.200 198 Y HN 0.095 nan 8.280 nan 0.000 0.464 199 S N 2.738 118.527 115.700 0.149 0.000 2.455 199 S HA 0.320 4.790 4.470 0.000 0.000 0.278 199 S C -0.377 174.299 174.600 0.127 0.000 1.216 199 S CA -0.684 57.574 58.200 0.097 0.000 1.055 199 S CB 0.134 63.367 63.200 0.056 0.000 0.939 199 S HN 0.372 nan 8.310 nan 0.000 0.494 200 V N 3.982 123.942 119.914 0.077 0.000 2.370 200 V HA 0.282 4.402 4.120 0.000 0.000 0.279 200 V C 0.066 176.174 176.094 0.023 0.000 1.029 200 V CA -0.801 61.527 62.300 0.046 0.000 0.870 200 V CB 1.413 33.238 31.823 0.004 0.000 0.984 200 V HN 0.692 nan 8.190 nan 0.000 0.451 201 D N 3.790 124.202 120.400 0.019 0.000 2.274 201 D HA 0.439 5.079 4.640 0.000 0.000 0.239 201 D C -0.705 175.551 176.300 -0.073 0.000 1.104 201 D CA -0.018 53.980 54.000 -0.004 0.000 0.840 201 D CB 1.935 42.762 40.800 0.046 0.000 1.100 201 D HN 0.296 nan 8.370 nan 0.000 0.477 202 V N 5.061 124.936 119.914 -0.064 0.000 2.384 202 V HA 0.396 4.516 4.120 0.000 0.000 0.287 202 V C 0.148 176.193 176.094 -0.082 0.000 1.020 202 V CA -0.757 61.490 62.300 -0.089 0.000 0.850 202 V CB 1.599 33.379 31.823 -0.072 0.000 0.987 202 V HN 0.310 nan 8.190 nan 0.000 0.436 203 K N 4.214 124.549 120.400 -0.108 0.000 2.345 203 K HA 0.641 4.961 4.320 0.000 0.000 0.255 203 K C -0.889 175.655 176.600 -0.093 0.000 0.934 203 K CA -0.649 55.585 56.287 -0.088 0.000 0.801 203 K CB 2.839 35.287 32.500 -0.087 0.000 1.137 203 K HN 0.586 nan 8.250 nan 0.000 0.424 204 K N 1.684 122.037 120.400 -0.078 0.000 2.318 204 K HA 0.349 4.669 4.320 0.000 0.000 0.249 204 K C -0.588 175.952 176.600 -0.099 0.000 0.942 204 K CA -0.905 55.327 56.287 -0.091 0.000 0.808 204 K CB 1.326 33.776 32.500 -0.084 0.000 1.189 204 K HN 0.526 nan 8.250 nan 0.000 0.428 205 N N 1.668 120.281 118.700 -0.145 0.000 2.641 205 N HA -0.201 4.539 4.740 0.000 0.000 0.267 205 N C -1.182 174.259 175.510 -0.115 0.000 1.087 205 N CA 0.849 53.785 53.050 -0.190 0.000 0.731 205 N CB -1.161 37.216 38.487 -0.182 0.000 0.886 205 N HN 0.480 nan 8.380 nan 0.000 0.547 206 L N -0.031 121.145 121.223 -0.079 0.000 2.333 206 L HA 0.521 4.861 4.340 0.000 0.000 0.269 206 L C 1.324 178.205 176.870 0.018 0.000 1.010 206 L CA -0.910 53.919 54.840 -0.020 0.000 0.818 206 L CB 1.864 43.923 42.059 0.000 0.000 1.306 206 L HN 0.277 nan 8.230 nan 0.000 0.430 207 T N -1.592 112.984 114.554 0.037 0.000 2.816 207 T HA 0.348 4.698 4.350 0.000 0.000 0.282 207 T C 1.192 175.936 174.700 0.075 0.000 0.993 207 T CA -0.027 62.112 62.100 0.066 0.000 0.994 207 T CB 1.533 70.436 68.868 0.059 0.000 1.025 207 T HN 0.659 nan 8.240 nan 0.000 0.529 208 A N 0.888 123.758 122.820 0.083 0.000 1.940 208 A HA -0.064 4.256 4.320 0.000 0.000 0.219 208 A C 2.683 180.306 177.584 0.065 0.000 1.176 208 A CA 2.239 54.320 52.037 0.074 0.000 0.631 208 A CB -1.468 17.570 19.000 0.064 0.000 0.814 208 A HN 0.891 nan 8.150 nan 0.000 0.446 209 S N -0.588 115.146 115.700 0.058 0.000 2.368 209 S HA -0.169 4.301 4.470 0.000 0.000 0.224 209 S C 1.686 176.316 174.600 0.051 0.000 1.029 209 S CA 1.608 59.838 58.200 0.050 0.000 0.988 209 S CB -0.469 62.756 63.200 0.042 0.000 0.838 209 S HN 0.572 nan 8.310 nan 0.000 0.462 210 D N 0.894 121.324 120.400 0.049 0.000 2.144 210 D HA -0.028 4.612 4.640 0.000 0.000 0.200 210 D C 1.991 178.326 176.300 0.058 0.000 0.978 210 D CA 1.013 55.040 54.000 0.044 0.000 0.833 210 D CB -0.273 40.546 40.800 0.031 0.000 0.961 210 D HN 0.450 nan 8.370 nan 0.000 0.470 211 M N 0.098 119.744 119.600 0.077 0.000 2.086 211 M HA -0.137 4.343 4.480 0.000 0.000 0.261 211 M C 2.233 178.608 176.300 0.124 0.000 1.067 211 M CA 1.255 56.625 55.300 0.117 0.000 1.116 211 M CB -0.472 32.230 32.600 0.170 0.000 1.348 211 M HN -0.048 nan 8.290 nan 0.000 0.407 212 T N 0.353 114.967 114.554 0.101 0.000 2.635 212 T HA -0.172 4.178 4.350 0.000 0.000 0.267 212 T C 1.739 176.497 174.700 0.096 0.000 1.040 212 T CA 2.177 64.333 62.100 0.093 0.000 1.156 212 T CB -0.572 68.338 68.868 0.069 0.000 0.863 212 T HN 0.430 nan 8.240 nan 0.000 0.430 213 T N 1.304 115.904 114.554 0.077 0.000 2.720 213 T HA -0.120 4.230 4.350 0.000 0.000 0.268 213 T C 1.996 176.747 174.700 0.086 0.000 1.037 213 T CA 1.492 63.633 62.100 0.069 0.000 1.144 213 T CB -0.307 68.589 68.868 0.047 0.000 0.864 213 T HN 0.327 nan 8.240 nan 0.000 0.444 214 E N 0.402 120.652 120.200 0.084 0.000 2.106 214 E HA -0.020 4.330 4.350 0.000 0.000 0.192 214 E C 1.871 178.556 176.600 0.140 0.000 0.984 214 E CA 0.433 56.886 56.400 0.088 0.000 0.806 214 E CB -0.371 29.356 29.700 0.044 0.000 0.750 214 E HN 0.192 nan 8.360 nan 0.000 0.458 215 L N 0.928 122.241 121.223 0.151 0.000 2.109 215 L HA -0.063 4.277 4.340 0.000 0.000 0.207 215 L C 1.815 178.835 176.870 0.250 0.000 1.086 215 L CA 1.697 56.659 54.840 0.203 0.000 0.760 215 L CB -0.432 41.744 42.059 0.196 0.000 0.910 215 L HN 0.159 nan 8.230 nan 0.000 0.437 216 E N -0.856 119.468 120.200 0.206 0.000 2.077 216 E HA -0.214 4.136 4.350 0.000 0.000 0.193 216 E C 2.143 178.946 176.600 0.338 0.000 0.989 216 E CA 1.134 57.685 56.400 0.251 0.000 0.800 216 E CB -0.175 29.630 29.700 0.175 0.000 0.746 216 E HN 0.549 nan 8.360 nan 0.000 0.452 217 A N 0.840 123.797 122.820 0.228 0.000 1.933 217 A HA -0.183 4.137 4.320 0.000 0.000 0.218 217 A C 1.922 179.669 177.584 0.271 0.000 1.175 217 A CA 0.990 53.146 52.037 0.199 0.000 0.628 217 A CB -0.620 18.459 19.000 0.131 0.000 0.814 217 A HN 0.306 nan 8.150 nan 0.000 0.444 218 F N 0.728 120.767 119.950 0.148 0.000 2.259 218 F HA 0.071 4.598 4.527 0.000 0.000 0.298 218 F C 2.356 178.308 175.800 0.253 0.000 1.088 218 F CA 0.937 59.041 58.000 0.173 0.000 1.358 218 F CB -0.194 38.886 39.000 0.133 0.000 1.040 218 F HN 0.220 nan 8.300 nan 0.000 0.505 219 A N -1.534 121.410 122.820 0.206 0.000 2.167 219 A HA -0.101 4.219 4.320 0.000 0.000 0.214 219 A C 1.250 178.773 177.584 -0.102 0.000 1.151 219 A CA 1.291 53.321 52.037 -0.011 0.000 0.735 219 A CB -1.024 17.961 19.000 -0.024 0.000 0.802 219 A HN 0.588 nan 8.150 nan 0.000 0.467 220 H N -0.967 118.132 119.070 0.048 0.000 2.622 220 H HA 0.207 4.763 4.556 0.000 0.000 0.269 220 H C 0.371 175.704 175.328 0.008 0.000 0.977 220 H CA -0.251 55.816 56.048 0.031 0.000 1.179 220 H CB 0.283 30.063 29.762 0.030 0.000 1.458 220 H HN 0.165 nan 8.280 nan 0.000 0.531 221 R N 2.508 123.044 120.500 0.060 0.000 2.484 221 R HA -0.022 4.318 4.340 0.000 0.000 0.293 221 R C -1.706 174.527 176.300 -0.112 0.000 1.023 221 R CA -0.800 55.248 56.100 -0.086 0.000 1.037 221 R CB 0.288 30.409 30.300 -0.297 0.000 0.951 221 R HN 0.320 nan 8.270 nan 0.000 0.418 222 P HA -0.077 nan 4.420 nan 0.000 0.226 222 P C 0.185 177.433 177.300 -0.086 0.000 1.153 222 P CA 0.937 64.006 63.100 -0.051 0.000 0.777 222 P CB 0.382 32.064 31.700 -0.030 0.000 0.794 223 E N -0.961 119.136 120.200 -0.172 0.000 2.265 223 E HA -0.177 4.173 4.350 0.000 0.000 0.196 223 E C 1.952 178.454 176.600 -0.164 0.000 0.996 223 E CA 0.784 57.078 56.400 -0.178 0.000 0.832 223 E CB -0.684 28.884 29.700 -0.220 0.000 0.756 223 E HN 0.427 nan 8.360 nan 0.000 0.491 224 H N 0.343 119.351 119.070 -0.103 0.000 2.456 224 H HA -0.052 4.504 4.556 0.000 0.000 0.296 224 H C 1.892 177.185 175.328 -0.058 0.000 1.079 224 H CA 1.073 57.061 56.048 -0.100 0.000 1.322 224 H CB 0.087 29.755 29.762 -0.156 0.000 1.388 224 H HN 0.114 nan 8.280 nan 0.000 0.538 225 K N 0.950 121.384 120.400 0.057 0.000 2.097 225 K HA -0.086 4.234 4.320 0.000 0.000 0.206 225 K C 0.869 177.482 176.600 0.021 0.000 1.049 225 K CA 1.633 57.938 56.287 0.029 0.000 0.933 225 K CB 0.197 32.704 32.500 0.011 0.000 0.717 225 K HN 0.341 nan 8.250 nan 0.000 0.442 226 T N -1.600 112.960 114.554 0.009 0.000 3.258 226 T HA 0.203 4.553 4.350 0.000 0.000 0.263 226 T C -0.009 174.695 174.700 0.007 0.000 0.983 226 T CA -0.680 61.422 62.100 0.004 0.000 0.907 226 T CB 0.549 69.411 68.868 -0.010 0.000 1.096 226 T HN -0.037 nan 8.240 nan 0.000 0.556 227 S N 1.007 116.726 115.700 0.032 0.000 2.638 227 S HA 0.505 4.975 4.470 0.000 0.000 0.302 227 S C -0.067 174.572 174.600 0.065 0.000 1.096 227 S CA -0.600 57.630 58.200 0.051 0.000 0.953 227 S CB 1.521 64.783 63.200 0.104 0.000 1.107 227 S HN 0.438 nan 8.310 nan 0.000 0.503 228 D N 0.429 120.870 120.400 0.069 0.000 2.407 228 D HA 0.243 4.883 4.640 0.000 0.000 0.208 228 D C 0.357 176.704 176.300 0.077 0.000 1.083 228 D CA 0.160 54.205 54.000 0.074 0.000 0.844 228 D CB 0.106 40.952 40.800 0.076 0.000 0.967 228 D HN 0.476 nan 8.370 nan 0.000 0.506 229 S N -2.553 113.226 115.700 0.132 0.000 2.656 229 S HA 0.617 5.087 4.470 0.000 0.000 0.265 229 S C -0.920 173.858 174.600 0.297 0.000 1.132 229 S CA -0.811 57.476 58.200 0.145 0.000 0.819 229 S CB 1.929 65.247 63.200 0.196 0.000 1.119 229 S HN 0.032 nan 8.310 nan 0.000 0.476 230 T N -0.115 114.552 114.554 0.189 0.000 2.843 230 T HA 0.725 5.075 4.350 0.000 0.000 0.302 230 T C -2.252 172.428 174.700 -0.033 0.000 1.232 230 T CA -0.456 61.793 62.100 0.248 0.000 1.009 230 T CB 1.006 70.031 68.868 0.262 0.000 1.254 230 T HN 0.500 nan 8.240 nan 0.000 0.504 231 F N 2.584 122.419 119.950 -0.191 0.000 2.529 231 F HA 0.677 5.204 4.527 0.000 0.000 0.320 231 F C -0.737 174.945 175.800 -0.197 0.000 1.118 231 F CA -0.970 56.873 58.000 -0.262 0.000 0.915 231 F CB 1.808 40.529 39.000 -0.466 0.000 1.161 231 F HN 0.211 nan 8.300 nan 0.000 0.445 232 L N 4.851 126.036 121.223 -0.062 0.000 2.333 232 L HA 0.634 4.974 4.340 0.000 0.000 0.280 232 L C -0.726 176.092 176.870 -0.087 0.000 1.004 232 L CA -0.811 53.942 54.840 -0.145 0.000 0.820 232 L CB 1.533 43.567 42.059 -0.042 0.000 1.247 232 L HN 0.249 nan 8.230 nan 0.000 0.416 233 V N 3.994 123.761 119.914 -0.245 0.000 2.487 233 V HA 0.505 4.625 4.120 0.000 0.000 0.298 233 V C -0.616 175.270 176.094 -0.346 0.000 1.028 233 V CA -0.549 61.661 62.300 -0.149 0.000 0.860 233 V CB 1.793 33.552 31.823 -0.107 0.000 0.991 233 V HN 0.400 nan 8.190 nan 0.000 0.427 234 F N 4.606 124.527 119.950 -0.048 0.000 2.467 234 F HA 0.748 5.275 4.527 0.000 0.000 0.336 234 F C 0.149 175.937 175.800 -0.020 0.000 1.123 234 F CA -0.576 57.402 58.000 -0.037 0.000 0.964 234 F CB 1.972 40.955 39.000 -0.028 0.000 1.136 234 F HN 0.249 nan 8.300 nan 0.000 0.447 235 M N 3.623 123.295 119.600 0.120 0.000 2.165 235 M HA 0.524 5.004 4.480 0.000 0.000 0.283 235 M C -0.627 175.729 176.300 0.092 0.000 0.978 235 M CA -0.265 55.080 55.300 0.074 0.000 0.948 235 M CB 2.191 34.800 32.600 0.015 0.000 1.599 235 M HN 0.612 nan 8.290 nan 0.000 0.450 236 S N 0.131 115.891 115.700 0.099 0.000 2.656 236 S HA 0.437 4.907 4.470 0.000 0.000 0.265 236 S C -1.438 173.190 174.600 0.047 0.000 1.132 236 S CA -0.814 57.485 58.200 0.165 0.000 0.819 236 S CB 1.225 64.581 63.200 0.260 0.000 1.119 236 S HN 0.753 nan 8.310 nan 0.000 0.476 237 H N 0.245 119.352 119.070 0.063 0.000 2.757 237 H HA 0.505 5.061 4.556 0.000 0.000 0.370 237 H C 0.648 175.921 175.328 -0.090 0.000 1.172 237 H CA 1.166 57.139 56.048 -0.125 0.000 1.426 237 H CB 0.709 30.231 29.762 -0.400 0.000 1.438 237 H HN 0.838 nan 8.280 nan 0.000 0.612 238 G N 0.511 109.340 108.800 0.048 0.000 2.704 238 G HA2 0.526 4.486 3.960 0.000 0.000 0.293 238 G HA3 0.526 4.486 3.960 0.000 0.000 0.293 238 G C -0.798 174.071 174.900 -0.052 0.000 1.421 238 G CA -0.642 44.441 45.100 -0.028 0.000 0.870 238 G HN 0.642 nan 8.290 nan 0.000 0.492 239 I N -2.150 118.374 120.570 -0.078 0.000 3.445 239 I HA 0.733 4.903 4.170 0.000 0.000 0.303 239 I C 1.458 177.550 176.117 -0.041 0.000 1.129 239 I CA -1.344 59.923 61.300 -0.054 0.000 0.989 239 I CB 1.881 39.848 38.000 -0.055 0.000 1.314 239 I HN 0.483 nan 8.210 nan 0.000 0.488 240 R N 0.953 121.437 120.500 -0.028 0.000 2.127 240 R HA -0.124 4.216 4.340 0.000 0.000 0.238 240 R C 1.537 177.819 176.300 -0.031 0.000 1.134 240 R CA 2.000 58.084 56.100 -0.025 0.000 0.975 240 R CB -0.513 29.776 30.300 -0.018 0.000 0.865 240 R HN 0.772 nan 8.270 nan 0.000 0.447 241 E N -1.215 118.965 120.200 -0.032 0.000 2.158 241 E HA 0.221 4.571 4.350 0.000 0.000 0.191 241 E C 0.653 177.225 176.600 -0.046 0.000 0.982 241 E CA 1.082 57.462 56.400 -0.033 0.000 0.823 241 E CB 0.353 30.041 29.700 -0.020 0.000 0.766 241 E HN 0.493 nan 8.360 nan 0.000 0.468 242 G N -0.971 107.792 108.800 -0.061 0.000 2.404 242 G HA2 0.198 4.158 3.960 0.000 0.000 0.253 242 G HA3 0.198 4.158 3.960 0.000 0.000 0.253 242 G C -1.413 173.436 174.900 -0.085 0.000 1.253 242 G CA -0.897 44.160 45.100 -0.072 0.000 0.917 242 G HN -0.013 nan 8.290 nan 0.000 0.480 243 I N 0.829 121.349 120.570 -0.083 0.000 2.365 243 I HA 0.360 4.530 4.170 0.000 0.000 0.291 243 I C 0.248 176.338 176.117 -0.046 0.000 1.004 243 I CA -0.584 60.686 61.300 -0.050 0.000 1.311 243 I CB 1.426 39.404 38.000 -0.038 0.000 1.401 243 I HN 0.421 nan 8.210 nan 0.000 0.491 244 C N 5.497 124.775 119.300 -0.037 0.000 2.585 244 C HA 0.475 4.935 4.460 0.000 0.000 0.406 244 C C 1.237 176.352 174.990 0.207 0.000 1.312 244 C CA -0.526 58.464 59.018 -0.048 0.000 1.924 244 C CB -0.445 27.217 27.740 -0.130 0.000 2.578 244 C HN 0.952 nan 8.230 nan 0.000 0.580 245 G N 2.025 110.947 108.800 0.204 0.000 2.563 245 G HA2 0.241 4.201 3.960 0.000 0.000 0.283 245 G HA3 0.241 4.201 3.960 0.000 0.000 0.283 245 G C 0.929 176.035 174.900 0.342 0.000 1.309 245 G CA -0.388 44.851 45.100 0.232 0.000 1.022 245 G HN 0.845 nan 8.290 nan 0.000 0.501 246 K N -0.330 120.169 120.400 0.165 0.000 2.032 246 K HA -0.098 4.222 4.320 0.000 0.000 0.209 246 K C 1.678 178.421 176.600 0.237 0.000 1.048 246 K CA 1.438 57.780 56.287 0.091 0.000 0.927 246 K CB -0.181 32.307 32.500 -0.021 0.000 0.712 246 K HN 0.381 nan 8.250 nan 0.000 0.441 247 K N 0.335 120.850 120.400 0.192 0.000 2.437 247 K HA -0.007 4.313 4.320 0.000 0.000 0.198 247 K C -0.238 176.461 176.600 0.165 0.000 1.024 247 K CA -0.244 56.135 56.287 0.153 0.000 1.148 247 K CB 0.016 32.572 32.500 0.094 0.000 0.860 247 K HN 0.242 nan 8.250 nan 0.000 0.515 248 H N 1.295 120.454 119.070 0.148 0.000 2.886 248 H HA 0.077 4.633 4.556 0.000 0.000 0.329 248 H C -0.262 175.089 175.328 0.040 0.000 1.044 248 H CA 0.061 56.161 56.048 0.086 0.000 1.456 248 H CB 0.529 30.342 29.762 0.084 0.000 1.464 248 H HN 0.095 nan 8.280 nan 0.000 0.573 249 S N 2.243 117.541 115.700 -0.670 0.000 2.607 249 S HA 0.219 4.689 4.470 0.000 0.000 0.273 249 S C 0.585 174.816 174.600 -0.615 0.000 1.148 249 S CA -0.939 56.938 58.200 -0.539 0.000 0.833 249 S CB 1.637 64.708 63.200 -0.216 0.000 1.130 249 S HN 0.793 nan 8.310 nan 0.000 0.470 250 E N 0.357 120.360 120.200 -0.328 0.000 2.153 250 E HA -0.200 4.150 4.350 0.000 0.000 0.194 250 E C 1.533 178.061 176.600 -0.120 0.000 0.988 250 E CA 1.495 57.791 56.400 -0.173 0.000 0.811 250 E CB -0.175 29.472 29.700 -0.088 0.000 0.746 250 E HN 0.600 nan 8.360 nan 0.000 0.466 251 Q N -0.122 119.608 119.800 -0.117 0.000 2.020 251 Q HA -0.030 4.310 4.340 0.000 0.000 0.198 251 Q C 0.526 176.487 176.000 -0.065 0.000 0.974 251 Q CA 0.799 56.559 55.803 -0.072 0.000 0.829 251 Q CB 0.330 29.033 28.738 -0.059 0.000 0.894 251 Q HN 0.010 nan 8.270 nan 0.000 0.433 252 V N 2.502 122.364 119.914 -0.087 0.000 2.305 252 V HA 0.333 4.453 4.120 0.000 0.000 0.275 252 V C -2.475 173.575 176.094 -0.073 0.000 1.020 252 V CA -1.999 60.269 62.300 -0.053 0.000 0.811 252 V CB 1.136 32.943 31.823 -0.027 0.000 1.031 252 V HN 0.054 nan 8.190 nan 0.000 0.439 253 P HA 0.279 nan 4.420 nan 0.000 0.271 253 P C -0.689 176.735 177.300 0.206 0.000 1.216 253 P CA -0.021 63.152 63.100 0.122 0.000 0.776 253 P CB 0.676 32.468 31.700 0.153 0.000 0.881 254 D N 2.841 123.494 120.400 0.421 0.000 2.405 254 D HA 0.287 4.927 4.640 0.000 0.000 0.264 254 D C -1.252 175.141 176.300 0.155 0.000 1.240 254 D CA -0.121 54.021 54.000 0.236 0.000 0.893 254 D CB -0.184 40.749 40.800 0.223 0.000 1.198 254 D HN -0.007 nan 8.370 nan 0.000 0.514 255 I N 2.786 123.405 120.570 0.082 0.000 2.406 255 I HA 0.357 4.527 4.170 0.000 0.000 0.290 255 I C -0.559 175.560 176.117 0.002 0.000 0.999 255 I CA -1.052 60.246 61.300 -0.003 0.000 1.124 255 I CB 1.549 39.534 38.000 -0.024 0.000 1.289 255 I HN 0.306 nan 8.210 nan 0.000 0.441 256 L N 7.103 128.315 121.223 -0.018 0.000 2.257 256 L HA 0.382 4.722 4.340 0.000 0.000 0.290 256 L C 0.102 176.927 176.870 -0.076 0.000 1.044 256 L CA 0.032 54.850 54.840 -0.037 0.000 0.810 256 L CB 0.775 42.809 42.059 -0.040 0.000 1.193 256 L HN 0.543 nan 8.230 nan 0.000 0.425 257 Q N 2.922 122.687 119.800 -0.058 0.000 2.340 257 Q HA 0.082 4.423 4.340 0.000 0.000 0.249 257 Q C 0.827 176.779 176.000 -0.081 0.000 0.957 257 Q CA -0.400 55.365 55.803 -0.062 0.000 0.882 257 Q CB 1.615 30.331 28.738 -0.037 0.000 1.235 257 Q HN 0.751 nan 8.270 nan 0.000 0.439 258 L N 3.370 124.548 121.223 -0.074 0.000 2.131 258 L HA -0.232 4.108 4.340 0.000 0.000 0.210 258 L C 1.765 178.684 176.870 0.081 0.000 1.092 258 L CA 1.898 56.724 54.840 -0.025 0.000 0.759 258 L CB -0.728 41.331 42.059 -0.000 0.000 0.903 258 L HN 0.766 nan 8.230 nan 0.000 0.435 259 N N -0.252 118.449 118.700 0.001 0.000 2.094 259 N HA -0.253 4.487 4.740 0.000 0.000 0.191 259 N C 1.728 177.279 175.510 0.068 0.000 1.023 259 N CA 1.640 54.690 53.050 0.000 0.000 0.857 259 N CB 0.056 38.518 38.487 -0.041 0.000 1.013 259 N HN 0.536 nan 8.380 nan 0.000 0.426 260 A N 1.177 124.018 122.820 0.035 0.000 1.930 260 A HA -0.046 4.275 4.320 0.000 0.000 0.217 260 A C 2.298 179.913 177.584 0.052 0.000 1.175 260 A CA 0.750 52.809 52.037 0.037 0.000 0.627 260 A CB -0.513 18.494 19.000 0.011 0.000 0.815 260 A HN 0.346 nan 8.150 nan 0.000 0.443 261 I N -1.757 118.828 120.570 0.025 0.000 2.163 261 I HA -0.274 3.896 4.170 0.000 0.000 0.243 261 I C 2.274 178.400 176.117 0.015 0.000 1.085 261 I CA 1.503 62.796 61.300 -0.013 0.000 1.347 261 I CB -0.462 37.436 38.000 -0.171 0.000 1.044 261 I HN 0.290 nan 8.210 nan 0.000 0.408 262 F N 1.198 121.122 119.950 -0.044 0.000 2.134 262 F HA -0.203 4.324 4.527 0.000 0.000 0.299 262 F C 2.343 178.132 175.800 -0.017 0.000 1.097 262 F CA 1.768 59.750 58.000 -0.030 0.000 1.264 262 F CB -0.856 38.121 39.000 -0.038 0.000 1.001 262 F HN 0.108 nan 8.300 nan 0.000 0.479 263 N N -0.282 118.522 118.700 0.173 0.000 2.120 263 N HA -0.196 4.544 4.740 0.000 0.000 0.188 263 N C 1.824 177.372 175.510 0.062 0.000 1.024 263 N CA 1.254 54.361 53.050 0.095 0.000 0.852 263 N CB -0.236 38.293 38.487 0.070 0.000 1.003 263 N HN 0.279 nan 8.380 nan 0.000 0.424 264 M N 0.148 119.784 119.600 0.060 0.000 2.394 264 M HA -0.024 4.456 4.480 0.000 0.000 0.264 264 M C 0.979 177.296 176.300 0.028 0.000 1.073 264 M CA 0.774 56.108 55.300 0.057 0.000 1.111 264 M CB 0.337 32.988 32.600 0.085 0.000 1.401 264 M HN 0.133 nan 8.290 nan 0.000 0.448 265 L N -0.078 121.146 121.223 0.001 0.000 2.693 265 L HA 0.155 4.495 4.340 0.000 0.000 0.235 265 L C 0.759 177.592 176.870 -0.062 0.000 1.127 265 L CA 0.258 55.069 54.840 -0.048 0.000 0.914 265 L CB -1.343 40.668 42.059 -0.080 0.000 1.193 265 L HN 0.433 nan 8.230 nan 0.000 0.502 266 N N -1.462 117.226 118.700 -0.019 0.000 2.294 266 N HA -0.044 4.697 4.740 0.000 0.000 0.248 266 N C 0.702 176.197 175.510 -0.025 0.000 1.300 266 N CA 0.121 53.169 53.050 -0.004 0.000 0.925 266 N CB 0.663 39.174 38.487 0.040 0.000 1.188 266 N HN -0.183 nan 8.380 nan 0.000 0.512 267 T N -0.836 113.710 114.554 -0.013 0.000 2.881 267 T HA -0.148 4.202 4.350 0.000 0.000 0.270 267 T C 1.632 176.319 174.700 -0.021 0.000 1.068 267 T CA 1.001 63.090 62.100 -0.019 0.000 1.131 267 T CB -0.201 68.664 68.868 -0.005 0.000 0.871 267 T HN 0.554 nan 8.240 nan 0.000 0.479 268 K N 1.218 121.611 120.400 -0.010 0.000 2.031 268 K HA -0.016 4.304 4.320 0.000 0.000 0.205 268 K C 1.541 178.129 176.600 -0.019 0.000 1.049 268 K CA 1.377 57.660 56.287 -0.007 0.000 0.939 268 K CB -0.053 32.451 32.500 0.006 0.000 0.717 268 K HN 0.307 nan 8.250 nan 0.000 0.438 269 N N -1.220 117.464 118.700 -0.026 0.000 2.325 269 N HA 0.032 4.772 4.740 0.000 0.000 0.182 269 N C -0.484 174.954 175.510 -0.120 0.000 1.088 269 N CA -0.029 52.995 53.050 -0.042 0.000 0.879 269 N CB 0.923 39.410 38.487 0.000 0.000 0.983 269 N HN 0.042 nan 8.380 nan 0.000 0.471 270 C N 1.754 120.987 119.300 -0.112 0.000 3.498 270 C HA 0.373 4.833 4.460 0.000 0.000 0.218 270 C C -1.742 173.176 174.990 -0.121 0.000 1.284 270 C CA -1.621 57.302 59.018 -0.159 0.000 1.343 270 C CB 0.113 27.751 27.740 -0.170 0.000 1.825 270 C HN 0.225 nan 8.230 nan 0.000 0.518 271 P HA -0.057 nan 4.420 nan 0.000 0.225 271 P C 1.388 178.655 177.300 -0.055 0.000 1.148 271 P CA 1.183 64.247 63.100 -0.060 0.000 0.779 271 P CB 0.210 31.884 31.700 -0.044 0.000 0.780 272 S N -0.288 115.369 115.700 -0.072 0.000 2.447 272 S HA 0.032 4.503 4.470 0.000 0.000 0.233 272 S C 1.576 176.145 174.600 -0.051 0.000 1.006 272 S CA 0.732 58.907 58.200 -0.042 0.000 0.957 272 S CB -0.537 62.657 63.200 -0.011 0.000 0.773 272 S HN 0.207 nan 8.310 nan 0.000 0.507 273 L N 0.883 122.042 121.223 -0.105 0.000 2.769 273 L HA 0.248 4.588 4.340 0.000 0.000 0.240 273 L C 0.655 177.488 176.870 -0.063 0.000 1.163 273 L CA -0.195 54.580 54.840 -0.108 0.000 0.962 273 L CB 0.015 41.950 42.059 -0.207 0.000 1.258 273 L HN 0.087 nan 8.230 nan 0.000 0.513 274 K N 1.456 121.833 120.400 -0.038 0.000 2.530 274 K HA -0.146 4.174 4.320 0.000 0.000 0.280 274 K C 0.040 176.650 176.600 0.017 0.000 1.004 274 K CA 0.660 56.941 56.287 -0.010 0.000 1.071 274 K CB 0.332 32.829 32.500 -0.004 0.000 0.876 274 K HN 0.151 nan 8.250 nan 0.000 0.487 275 D N 1.310 121.735 120.400 0.042 0.000 2.978 275 D HA -0.172 4.468 4.640 0.000 0.000 0.205 275 D C -0.902 175.481 176.300 0.138 0.000 1.093 275 D CA 1.380 55.441 54.000 0.102 0.000 1.006 275 D CB -0.590 40.263 40.800 0.089 0.000 1.116 275 D HN 0.600 nan 8.370 nan 0.000 0.419 276 K N 0.406 120.820 120.400 0.023 0.000 2.221 276 K HA 0.497 4.817 4.320 0.000 0.000 0.258 276 K C -2.629 173.827 176.600 -0.240 0.000 0.944 276 K CA -1.772 54.471 56.287 -0.072 0.000 0.823 276 K CB 1.784 34.263 32.500 -0.036 0.000 1.113 276 K HN -0.187 nan 8.250 nan 0.000 0.431 277 P HA 0.016 nan 4.420 nan 0.000 0.267 277 P C -1.258 175.847 177.300 -0.325 0.000 1.205 277 P CA -0.037 62.736 63.100 -0.545 0.000 0.765 277 P CB 0.417 31.713 31.700 -0.673 0.000 0.828 278 K N 2.096 122.312 120.400 -0.306 0.000 2.507 278 K HA 0.423 4.743 4.320 0.000 0.000 0.253 278 K C -1.113 175.261 176.600 -0.377 0.000 0.969 278 K CA -0.743 55.365 56.287 -0.298 0.000 0.908 278 K CB 1.515 33.869 32.500 -0.244 0.000 1.127 278 K HN 0.125 nan 8.250 nan 0.000 0.437 279 V N 5.253 124.842 119.914 -0.541 0.000 2.370 279 V HA 0.411 4.531 4.120 0.000 0.000 0.279 279 V C -0.095 175.766 176.094 -0.388 0.000 1.029 279 V CA -0.715 61.231 62.300 -0.591 0.000 0.870 279 V CB 0.960 32.091 31.823 -1.154 0.000 0.984 279 V HN 0.625 nan 8.190 nan 0.000 0.451 280 I N 5.984 126.416 120.570 -0.231 0.000 2.362 280 I HA 0.466 4.636 4.170 0.000 0.000 0.289 280 I C -0.719 175.399 176.117 0.002 0.000 0.994 280 I CA -0.437 60.806 61.300 -0.094 0.000 1.158 280 I CB 1.612 39.527 38.000 -0.143 0.000 1.315 280 I HN 0.323 nan 8.210 nan 0.000 0.451 281 I N 7.493 128.106 120.570 0.072 0.000 2.378 281 I HA 0.472 4.642 4.170 0.000 0.000 0.291 281 I C -0.216 175.983 176.117 0.136 0.000 0.992 281 I CA -0.558 60.795 61.300 0.089 0.000 1.154 281 I CB 1.536 39.589 38.000 0.087 0.000 1.315 281 I HN 0.442 nan 8.210 nan 0.000 0.448 282 I N 5.312 125.944 120.570 0.104 0.000 2.447 282 I HA 0.242 4.412 4.170 0.000 0.000 0.287 282 I C -0.274 175.885 176.117 0.072 0.000 1.023 282 I CA -0.739 60.628 61.300 0.111 0.000 1.083 282 I CB 1.989 40.029 38.000 0.067 0.000 1.245 282 I HN 0.464 nan 8.210 nan 0.000 0.434 283 Q N 6.211 126.055 119.800 0.073 0.000 2.340 283 Q HA 0.845 5.185 4.340 0.000 0.000 0.259 283 Q C -1.204 174.821 176.000 0.042 0.000 0.964 283 Q CA -0.347 55.483 55.803 0.044 0.000 0.900 283 Q CB 1.582 30.338 28.738 0.031 0.000 1.228 283 Q HN 0.788 nan 8.270 nan 0.000 0.449 284 A N 2.529 125.366 122.820 0.028 0.000 2.571 284 A HA 0.420 4.740 4.320 0.000 0.000 0.296 284 A C -0.897 176.698 177.584 0.019 0.000 1.005 284 A CA -0.780 51.272 52.037 0.025 0.000 0.682 284 A CB 0.182 19.200 19.000 0.029 0.000 1.292 284 A HN 0.742 nan 8.150 nan 0.000 0.420 285 C N 0.551 119.866 119.300 0.025 0.000 2.703 285 C HA 0.401 4.861 4.460 0.000 0.000 0.411 285 C C 1.588 176.578 174.990 -0.001 0.000 1.290 285 C CA 0.155 59.182 59.018 0.014 0.000 2.054 285 C CB -0.217 27.536 27.740 0.021 0.000 2.732 285 C HN 0.786 nan 8.230 nan 0.000 0.650 286 R N 1.115 121.611 120.500 -0.007 0.000 2.662 286 R HA 0.433 4.773 4.340 0.000 0.000 0.396 286 R C 0.447 176.737 176.300 -0.016 0.000 1.096 286 R CA 0.289 56.380 56.100 -0.015 0.000 1.081 286 R CB 0.482 30.773 30.300 -0.015 0.000 1.382 286 R HN 1.024 nan 8.270 nan 0.000 0.580 287 G N -0.075 108.717 108.800 -0.014 0.000 2.362 287 G HA2 -0.109 3.851 3.960 0.000 0.000 0.288 287 G HA3 -0.109 3.851 3.960 0.000 0.000 0.288 287 G C -1.001 173.893 174.900 -0.011 0.000 1.305 287 G CA -0.660 44.432 45.100 -0.013 0.000 0.910 287 G HN 0.022 nan 8.290 nan 0.000 0.518 288 D N -0.033 120.361 120.400 -0.010 0.000 2.366 288 D HA 0.165 4.805 4.640 0.000 0.000 0.205 288 D C 1.183 177.478 176.300 -0.008 0.000 1.022 288 D CA 0.695 54.690 54.000 -0.010 0.000 0.868 288 D CB 0.418 41.213 40.800 -0.009 0.000 0.953 288 D HN 0.272 nan 8.370 nan 0.000 0.514 289 S N 1.855 117.549 115.700 -0.010 0.000 2.565 289 S HA 0.164 4.634 4.470 0.000 0.000 0.276 289 S C -1.303 173.286 174.600 -0.017 0.000 1.326 289 S CA -0.905 57.288 58.200 -0.012 0.000 1.045 289 S CB 1.516 64.708 63.200 -0.013 0.000 0.918 289 S HN 0.039 nan 8.310 nan 0.000 0.505 290 P HA 0.129 nan 4.420 nan 0.000 0.226 290 P C 0.898 178.168 177.300 -0.050 0.000 1.153 290 P CA 0.778 63.857 63.100 -0.036 0.000 0.777 290 P CB -0.164 31.510 31.700 -0.044 0.000 0.794 291 G N -0.564 108.207 108.800 -0.049 0.000 2.147 291 G HA2 -0.130 3.830 3.960 0.000 0.000 0.244 291 G HA3 -0.130 3.830 3.960 0.000 0.000 0.244 291 G C 0.117 174.972 174.900 -0.074 0.000 1.005 291 G CA 0.122 45.192 45.100 -0.051 0.000 0.713 291 G HN 0.554 nan 8.290 nan 0.000 0.515 292 V N -3.437 116.411 119.914 -0.110 0.000 3.001 292 V HA 0.951 5.071 4.120 0.000 0.000 0.314 292 V C -0.001 175.979 176.094 -0.190 0.000 1.099 292 V CA -0.944 61.252 62.300 -0.172 0.000 0.989 292 V CB 2.196 33.852 31.823 -0.279 0.000 1.040 292 V HN 1.045 nan 8.190 nan 0.000 0.434 293 V N 1.628 121.427 119.914 -0.192 0.000 2.925 293 V HA 0.656 4.777 4.120 0.000 0.000 0.311 293 V C -1.592 174.440 176.094 -0.102 0.000 1.104 293 V CA -0.681 61.547 62.300 -0.118 0.000 0.954 293 V CB 2.373 34.200 31.823 0.008 0.000 1.022 293 V HN 1.001 nan 8.190 nan 0.000 0.427 294 W N 5.523 126.883 121.300 0.101 0.000 2.313 294 W HA 0.661 5.321 4.660 -0.000 0.000 0.328 294 W C -0.337 176.297 176.519 0.192 0.000 1.197 294 W CA -0.282 57.118 57.345 0.092 0.000 1.235 294 W CB 1.242 30.713 29.460 0.017 0.000 1.158 294 W HN 0.584 nan 8.180 nan 0.000 0.578 295 F N 0.382 120.498 119.950 0.276 0.000 2.626 295 F HA 0.630 5.157 4.527 0.000 0.000 0.311 295 F C -0.974 174.913 175.800 0.145 0.000 1.088 295 F CA -2.295 55.800 58.000 0.160 0.000 0.949 295 F CB 1.080 40.136 39.000 0.093 0.000 1.322 295 F HN 0.343 nan 8.300 nan 0.000 0.461 296 K N 0.903 121.355 120.400 0.088 0.000 2.172 296 K HA 0.508 4.828 4.320 0.000 0.000 0.276 296 K C -1.081 175.551 176.600 0.053 0.000 1.013 296 K CA -0.626 55.638 56.287 -0.039 0.000 0.913 296 K CB 1.289 33.797 32.500 0.013 0.000 1.055 296 K HN 0.710 nan 8.250 nan 0.000 0.461 297 D N 0.000 120.365 120.400 -0.059 0.000 6.856 297 D HA 0.000 4.640 4.640 0.000 0.000 0.175 297 D CA 0.000 54.044 54.000 0.073 0.000 0.868 297 D CB 0.000 40.808 40.800 0.013 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683