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 1rwn_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 -0.004 0.000 1.109 125 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 125 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 126 S N 1.796 117.493 115.700 -0.004 0.000 2.650 126 S HA 0.082 4.552 4.470 0.000 0.000 0.219 126 S C 1.921 176.517 174.600 -0.007 0.000 0.960 126 S CA 0.739 58.936 58.200 -0.006 0.000 0.925 126 S CB -0.318 62.879 63.200 -0.006 0.000 0.775 126 S HN 1.025 nan 8.310 nan 0.000 0.525 127 S N 0.653 116.349 115.700 -0.006 0.000 2.522 127 S HA 0.272 4.742 4.470 0.000 0.000 0.227 127 S C 1.152 175.747 174.600 -0.008 0.000 0.986 127 S CA 0.049 58.245 58.200 -0.007 0.000 0.929 127 S CB -0.708 62.488 63.200 -0.006 0.000 0.769 127 S HN 0.631 nan 8.310 nan 0.000 0.529 128 G N 1.294 110.090 108.800 -0.008 0.000 2.616 128 G HA2 0.383 4.343 3.960 0.000 0.000 0.268 128 G HA3 0.383 4.343 3.960 0.000 0.000 0.268 128 G C 0.929 175.823 174.900 -0.010 0.000 1.213 128 G CA -0.048 45.047 45.100 -0.009 0.000 0.926 128 G HN 0.422 nan 8.290 nan 0.000 0.523 129 S N -0.917 114.776 115.700 -0.012 0.000 2.419 129 S HA -0.124 4.346 4.470 0.000 0.000 0.233 129 S C 1.564 176.157 174.600 -0.012 0.000 1.016 129 S CA 1.785 59.977 58.200 -0.013 0.000 0.974 129 S CB -0.160 63.030 63.200 -0.016 0.000 0.786 129 S HN 0.579 nan 8.310 nan 0.000 0.492 130 E N 1.498 121.692 120.200 -0.011 0.000 2.489 130 E HA 0.377 4.727 4.350 0.000 0.000 0.193 130 E C 1.588 178.182 176.600 -0.009 0.000 1.057 130 E CA 0.355 56.750 56.400 -0.009 0.000 0.866 130 E CB -0.406 29.291 29.700 -0.006 0.000 0.916 130 E HN 0.587 nan 8.360 nan 0.000 0.500 131 G N 2.074 110.868 108.800 -0.010 0.000 2.660 131 G HA2 -0.450 3.510 3.960 0.000 0.000 0.321 131 G HA3 -0.450 3.510 3.960 0.000 0.000 0.321 131 G C 0.876 175.771 174.900 -0.008 0.000 1.246 131 G CA 0.597 45.691 45.100 -0.010 0.000 1.000 131 G HN 0.340 nan 8.290 nan 0.000 0.550 132 N N 0.600 119.294 118.700 -0.009 0.000 2.461 132 N HA 0.122 4.863 4.740 0.000 0.000 0.188 132 N C 0.717 176.224 175.510 -0.005 0.000 1.134 132 N CA 0.613 53.658 53.050 -0.007 0.000 0.878 132 N CB 0.294 38.776 38.487 -0.008 0.000 0.972 132 N HN 0.354 nan 8.380 nan 0.000 0.456 133 V N 2.441 122.351 119.914 -0.006 0.000 2.470 133 V HA 0.025 4.145 4.120 0.000 0.000 0.276 133 V C 0.848 176.944 176.094 0.003 0.000 1.040 133 V CA -0.460 61.839 62.300 -0.002 0.000 1.008 133 V CB 0.503 32.325 31.823 -0.003 0.000 0.990 133 V HN 0.004 nan 8.190 nan 0.000 0.477 134 K N 4.283 124.687 120.400 0.007 0.000 2.484 134 K HA 0.120 4.440 4.320 0.000 0.000 0.280 134 K C -0.416 176.192 176.600 0.013 0.000 1.013 134 K CA -0.516 55.777 56.287 0.010 0.000 1.029 134 K CB 0.417 32.925 32.500 0.013 0.000 0.902 134 K HN 0.289 nan 8.250 nan 0.000 0.481 135 L N 2.732 123.961 121.223 0.010 0.000 2.397 135 L HA 0.047 4.387 4.340 0.000 0.000 0.271 135 L C 0.170 177.050 176.870 0.015 0.000 1.148 135 L CA -0.191 54.655 54.840 0.010 0.000 0.825 135 L CB 0.757 42.819 42.059 0.005 0.000 1.117 135 L HN 0.717 nan 8.230 nan 0.000 0.456 136 C N 4.178 123.489 119.300 0.018 0.000 2.281 136 C HA 0.528 4.988 4.460 0.000 0.000 0.336 136 C C 0.977 175.976 174.990 0.015 0.000 1.217 136 C CA -0.837 58.195 59.018 0.023 0.000 1.730 136 C CB -1.082 26.678 27.740 0.033 0.000 2.338 136 C HN 0.928 nan 8.230 nan 0.000 0.521 137 S N 5.251 120.960 115.700 0.015 0.000 2.589 137 S HA 0.218 4.688 4.470 0.000 0.000 0.265 137 S C 0.973 175.578 174.600 0.008 0.000 1.342 137 S CA -0.486 57.719 58.200 0.009 0.000 1.005 137 S CB 0.577 63.783 63.200 0.010 0.000 0.909 137 S HN 0.771 nan 8.310 nan 0.000 0.555 138 L N 0.908 122.131 121.223 0.000 0.000 2.083 138 L HA -0.083 4.258 4.340 0.000 0.000 0.209 138 L C 2.743 179.617 176.870 0.006 0.000 1.083 138 L CA 1.670 56.506 54.840 -0.005 0.000 0.752 138 L CB -0.583 41.469 42.059 -0.012 0.000 0.899 138 L HN 0.787 nan 8.230 nan 0.000 0.433 139 E N -0.737 119.471 120.200 0.012 0.000 2.072 139 E HA -0.201 4.149 4.350 0.000 0.000 0.191 139 E C 2.189 178.808 176.600 0.032 0.000 0.985 139 E CA 0.903 57.316 56.400 0.020 0.000 0.801 139 E CB 0.004 29.715 29.700 0.017 0.000 0.750 139 E HN 0.363 nan 8.360 nan 0.000 0.452 140 E N 0.042 120.261 120.200 0.031 0.000 2.106 140 E HA -0.145 4.205 4.350 0.000 0.000 0.192 140 E C 2.042 178.677 176.600 0.059 0.000 0.984 140 E CA 0.867 57.293 56.400 0.042 0.000 0.806 140 E CB -0.023 29.699 29.700 0.037 0.000 0.750 140 E HN 0.226 nan 8.360 nan 0.000 0.458 141 A N 0.954 123.804 122.820 0.050 0.000 1.930 141 A HA -0.170 4.150 4.320 0.000 0.000 0.217 141 A C 2.063 179.704 177.584 0.095 0.000 1.175 141 A CA 1.007 53.080 52.037 0.061 0.000 0.627 141 A CB -0.204 18.803 19.000 0.012 0.000 0.815 141 A HN 0.119 nan 8.150 nan 0.000 0.443 142 Q N -0.765 119.078 119.800 0.072 0.000 2.172 142 Q HA -0.064 4.276 4.340 0.000 0.000 0.200 142 Q C 2.224 178.309 176.000 0.142 0.000 0.964 142 Q CA 0.852 56.717 55.803 0.103 0.000 0.855 142 Q CB -0.294 28.478 28.738 0.057 0.000 0.918 142 Q HN 0.648 nan 8.270 nan 0.000 0.444 143 R N 0.418 120.980 120.500 0.103 0.000 2.073 143 R HA -0.011 4.329 4.340 0.000 0.000 0.229 143 R C 2.217 178.576 176.300 0.099 0.000 1.120 143 R CA 0.681 56.833 56.100 0.086 0.000 0.967 143 R CB -0.158 30.177 30.300 0.059 0.000 0.862 143 R HN 0.222 nan 8.270 nan 0.000 0.436 144 I N -0.502 120.143 120.570 0.124 0.000 2.315 144 I HA -0.279 3.891 4.170 0.000 0.000 0.248 144 I C 2.273 178.487 176.117 0.160 0.000 1.117 144 I CA 0.966 62.342 61.300 0.126 0.000 1.404 144 I CB -0.329 37.754 38.000 0.139 0.000 1.071 144 I HN 0.371 nan 8.210 nan 0.000 0.419 145 W N 1.964 123.272 121.300 0.013 0.000 2.465 145 W HA -0.134 4.526 4.660 0.000 0.000 0.268 145 W C 2.286 178.808 176.519 0.005 0.000 1.242 145 W CA 1.138 58.489 57.345 0.010 0.000 1.248 145 W CB 0.155 29.622 29.460 0.011 0.000 1.118 145 W HN 0.124 nan 8.180 nan 0.000 0.587 146 K N -0.142 120.333 120.400 0.125 0.000 2.202 146 K HA -0.084 4.236 4.320 0.000 0.000 0.201 146 K C 2.092 178.683 176.600 -0.014 0.000 1.051 146 K CA 0.329 56.643 56.287 0.046 0.000 0.977 146 K CB -0.070 32.477 32.500 0.078 0.000 0.792 146 K HN 0.024 nan 8.250 nan 0.000 0.469 147 Q N 0.686 120.485 119.800 -0.002 0.000 2.084 147 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 147 Q C 0.106 176.073 176.000 -0.055 0.000 0.978 147 Q CA 1.291 57.084 55.803 -0.018 0.000 0.844 147 Q CB 0.225 28.964 28.738 0.001 0.000 0.898 147 Q HN 0.074 nan 8.270 nan 0.000 0.426 148 K N -0.143 120.202 120.400 -0.093 0.000 2.221 148 K HA 0.231 4.551 4.320 0.000 0.000 0.258 148 K C 0.280 176.735 176.600 -0.241 0.000 0.944 148 K CA -0.305 55.897 56.287 -0.141 0.000 0.823 148 K CB 1.976 34.397 32.500 -0.131 0.000 1.113 148 K HN -0.118 nan 8.250 nan 0.000 0.431 149 S N 1.260 116.831 115.700 -0.214 0.000 2.326 149 S HA 0.021 4.491 4.470 0.000 0.000 0.177 149 S C 0.727 175.121 174.600 -0.344 0.000 1.249 149 S CA 0.790 58.842 58.200 -0.246 0.000 1.797 149 S CB 0.019 63.127 63.200 -0.155 0.000 0.744 149 S HN 0.725 nan 8.310 nan 0.000 0.375 150 A N 0.887 123.556 122.820 -0.251 0.000 3.159 150 A HA 0.401 4.721 4.320 0.000 0.000 0.301 150 A C 0.154 177.599 177.584 -0.232 0.000 1.271 150 A CA -0.300 51.586 52.037 -0.252 0.000 0.998 150 A CB -0.102 18.801 19.000 -0.161 0.000 1.101 150 A HN 0.531 nan 8.150 nan 0.000 0.610 151 E N 0.030 120.075 120.200 -0.258 0.000 2.734 151 E HA 0.280 4.630 4.350 0.000 0.000 0.211 151 E C -0.789 175.666 176.600 -0.241 0.000 0.991 151 E CA 0.163 56.428 56.400 -0.224 0.000 1.065 151 E CB 0.557 30.159 29.700 -0.164 0.000 1.047 151 E HN 0.629 nan 8.360 nan 0.000 0.470 152 I N 0.724 121.131 120.570 -0.272 0.000 2.569 152 I HA 0.232 4.402 4.170 0.000 0.000 0.296 152 I C -0.517 175.542 176.117 -0.097 0.000 1.028 152 I CA -1.110 60.095 61.300 -0.158 0.000 1.082 152 I CB 1.373 39.309 38.000 -0.108 0.000 1.264 152 I HN -0.080 nan 8.210 nan 0.000 0.429 153 Y N 6.227 126.573 120.300 0.078 0.000 2.544 153 Y HA 0.126 4.676 4.550 0.000 0.000 0.330 153 Y C -1.673 174.340 175.900 0.188 0.000 1.136 153 Y CA -1.503 56.660 58.100 0.104 0.000 1.417 153 Y CB -0.172 38.339 38.460 0.086 0.000 1.229 153 Y HN 0.288 nan 8.280 nan 0.000 0.532 154 P HA 0.110 nan 4.420 nan 0.000 0.268 154 P C -0.721 176.708 177.300 0.216 0.000 1.204 154 P CA 0.049 63.339 63.100 0.316 0.000 0.768 154 P CB 0.997 32.840 31.700 0.237 0.000 0.842 155 I N 3.262 123.916 120.570 0.140 0.000 2.377 155 I HA 0.273 4.443 4.170 0.000 0.000 0.293 155 I C 0.910 177.032 176.117 0.009 0.000 0.987 155 I CA -0.686 60.653 61.300 0.064 0.000 1.185 155 I CB 1.082 39.104 38.000 0.037 0.000 1.341 155 I HN 0.276 nan 8.210 nan 0.000 0.455 156 M N 4.278 123.881 119.600 0.004 0.000 2.241 156 M HA 0.122 4.602 4.480 0.000 0.000 0.335 156 M C 0.303 176.579 176.300 -0.039 0.000 1.122 156 M CA -0.130 55.161 55.300 -0.014 0.000 1.164 156 M CB 0.310 32.904 32.600 -0.010 0.000 1.459 156 M HN 0.486 nan 8.290 nan 0.000 0.461 157 D N 2.042 122.417 120.400 -0.042 0.000 2.493 157 D HA -0.065 4.575 4.640 0.000 0.000 0.240 157 D C 0.624 176.894 176.300 -0.050 0.000 1.142 157 D CA 0.557 54.527 54.000 -0.050 0.000 0.872 157 D CB 0.832 41.606 40.800 -0.043 0.000 1.173 157 D HN 0.552 nan 8.370 nan 0.000 0.467 158 K N 1.689 122.056 120.400 -0.055 0.000 2.152 158 K HA -0.173 4.147 4.320 0.000 0.000 0.206 158 K C 1.954 178.524 176.600 -0.050 0.000 1.048 158 K CA 1.470 57.723 56.287 -0.056 0.000 0.933 158 K CB 0.031 32.499 32.500 -0.054 0.000 0.721 158 K HN 0.451 nan 8.250 nan 0.000 0.447 159 S N -0.498 115.177 115.700 -0.042 0.000 2.453 159 S HA -0.089 4.381 4.470 0.000 0.000 0.231 159 S C 1.778 176.357 174.600 -0.034 0.000 1.005 159 S CA 1.331 59.510 58.200 -0.036 0.000 0.949 159 S CB 0.023 63.204 63.200 -0.032 0.000 0.774 159 S HN 0.379 nan 8.310 nan 0.000 0.510 160 S N 1.130 116.808 115.700 -0.036 0.000 2.554 160 S HA 0.232 4.702 4.470 0.000 0.000 0.227 160 S C 0.726 175.304 174.600 -0.036 0.000 1.050 160 S CA -0.781 57.400 58.200 -0.032 0.000 0.927 160 S CB -0.417 62.767 63.200 -0.026 0.000 0.859 160 S HN 0.727 nan 8.310 nan 0.000 0.494 161 R N 2.194 122.668 120.500 -0.043 0.000 2.643 161 R HA 0.364 4.704 4.340 0.000 0.000 0.270 161 R C -0.679 175.587 176.300 -0.057 0.000 1.061 161 R CA 0.525 56.596 56.100 -0.049 0.000 1.107 161 R CB -0.275 29.989 30.300 -0.060 0.000 0.999 161 R HN 0.175 nan 8.270 nan 0.000 0.460 162 T N 0.553 115.076 114.554 -0.052 0.000 3.390 162 T HA 0.299 4.649 4.350 0.000 0.000 0.351 162 T C -0.058 174.614 174.700 -0.047 0.000 1.759 162 T CA -0.935 61.132 62.100 -0.054 0.000 1.561 162 T CB 0.221 69.055 68.868 -0.056 0.000 1.011 162 T HN 0.548 nan 8.240 nan 0.000 0.689 163 R N 1.369 121.827 120.500 -0.071 0.000 2.442 163 R HA 0.479 4.819 4.340 0.000 0.000 0.291 163 R C -0.780 175.597 176.300 0.128 0.000 1.069 163 R CA -0.575 55.501 56.100 -0.041 0.000 1.022 163 R CB 0.478 30.522 30.300 -0.426 0.000 0.976 163 R HN 0.339 nan 8.270 nan 0.000 0.443 164 L N 1.978 123.389 121.223 0.313 0.000 2.362 164 L HA 0.635 4.975 4.340 0.000 0.000 0.271 164 L C -0.604 176.649 176.870 0.638 0.000 1.002 164 L CA -0.239 54.826 54.840 0.375 0.000 0.818 164 L CB 1.986 44.104 42.059 0.099 0.000 1.298 164 L HN 0.790 nan 8.230 nan 0.000 0.420 165 A N 3.116 126.222 122.820 0.477 0.000 2.498 165 A HA 0.879 5.199 4.320 0.000 0.000 0.298 165 A C -1.921 175.643 177.584 -0.033 0.000 1.075 165 A CA -0.496 51.685 52.037 0.240 0.000 0.714 165 A CB 1.765 20.793 19.000 0.047 0.000 1.299 165 A HN 0.590 nan 8.150 nan 0.000 0.407 166 L N 1.638 122.619 121.223 -0.403 0.000 2.409 166 L HA 0.757 5.098 4.340 0.000 0.000 0.272 166 L C -1.500 175.094 176.870 -0.461 0.000 0.980 166 L CA -0.204 54.298 54.840 -0.564 0.000 0.826 166 L CB 1.381 42.759 42.059 -1.136 0.000 1.268 166 L HN 0.594 nan 8.230 nan 0.000 0.407 167 I N 6.221 126.589 120.570 -0.337 0.000 2.362 167 I HA 0.428 4.598 4.170 0.000 0.000 0.289 167 I C -0.652 175.284 176.117 -0.302 0.000 0.994 167 I CA -0.394 60.717 61.300 -0.314 0.000 1.158 167 I CB 1.606 39.490 38.000 -0.194 0.000 1.315 167 I HN 0.498 nan 8.210 nan 0.000 0.451 168 I N 6.138 126.481 120.570 -0.378 0.000 2.362 168 I HA 0.331 4.501 4.170 0.000 0.000 0.289 168 I C -0.631 175.416 176.117 -0.116 0.000 0.994 168 I CA -0.424 60.739 61.300 -0.228 0.000 1.158 168 I CB 1.703 39.576 38.000 -0.212 0.000 1.315 168 I HN 0.548 nan 8.210 nan 0.000 0.451 169 C N 6.451 125.705 119.300 -0.077 0.000 2.397 169 C HA 0.459 4.919 4.460 0.000 0.000 0.325 169 C C -0.522 174.431 174.990 -0.062 0.000 1.201 169 C CA -0.603 58.389 59.018 -0.045 0.000 1.377 169 C CB 0.392 28.098 27.740 -0.057 0.000 2.038 169 C HN 0.818 nan 8.230 nan 0.000 0.457 170 N N 3.791 122.466 118.700 -0.042 0.000 2.424 170 N HA 0.281 5.021 4.740 0.000 0.000 0.271 170 N C 0.367 175.746 175.510 -0.219 0.000 0.985 170 N CA -0.183 52.740 53.050 -0.212 0.000 0.921 170 N CB 1.741 40.100 38.487 -0.212 0.000 1.149 170 N HN 0.889 nan 8.380 nan 0.000 0.492 171 E N 2.294 122.309 120.200 -0.309 0.000 2.288 171 E HA 0.071 4.421 4.350 0.000 0.000 0.200 171 E C -0.434 176.082 176.600 -0.140 0.000 0.880 171 E CA 0.294 56.627 56.400 -0.112 0.000 0.971 171 E CB 0.525 30.190 29.700 -0.059 0.000 0.954 171 E HN 0.486 nan 8.360 nan 0.000 0.489 172 E N 0.268 120.279 120.200 -0.315 0.000 2.134 172 E HA 0.330 4.680 4.350 0.000 0.000 0.278 172 E C -1.377 175.013 176.600 -0.350 0.000 0.959 172 E CA -0.458 55.842 56.400 -0.168 0.000 0.783 172 E CB 1.216 30.865 29.700 -0.085 0.000 1.095 172 E HN 0.054 nan 8.360 nan 0.000 0.399 173 F N 1.026 121.017 119.950 0.069 0.000 2.561 173 F HA 0.230 4.757 4.527 0.000 0.000 0.321 173 F C 1.130 176.964 175.800 0.057 0.000 1.065 173 F CA -0.806 57.242 58.000 0.080 0.000 0.934 173 F CB 1.406 40.482 39.000 0.127 0.000 1.215 173 F HN 0.360 nan 8.300 nan 0.000 0.471 174 D N -0.032 120.510 120.400 0.236 0.000 2.117 174 D HA -0.072 4.568 4.640 0.000 0.000 0.198 174 D C 1.281 177.649 176.300 0.114 0.000 0.982 174 D CA 1.500 55.580 54.000 0.133 0.000 0.828 174 D CB 0.060 40.918 40.800 0.097 0.000 0.967 174 D HN 0.359 nan 8.370 nan 0.000 0.464 175 S N -0.873 114.902 115.700 0.125 0.000 2.787 175 S HA 0.251 4.721 4.470 0.000 0.000 0.255 175 S C 0.686 175.298 174.600 0.021 0.000 1.051 175 S CA -0.458 57.772 58.200 0.051 0.000 1.124 175 S CB 1.076 64.279 63.200 0.004 0.000 1.104 175 S HN 0.221 nan 8.310 nan 0.000 0.623 176 I N -0.696 119.900 120.570 0.043 0.000 2.846 176 I HA 0.653 4.823 4.170 0.000 0.000 0.307 176 I C -3.103 173.013 176.117 -0.001 0.000 1.053 176 I CA -3.123 58.123 61.300 -0.089 0.000 1.050 176 I CB 0.614 38.425 38.000 -0.316 0.000 1.239 176 I HN -0.291 nan 8.210 nan 0.000 0.439 177 P HA 0.049 nan 4.420 nan 0.000 0.266 177 P C -0.678 176.790 177.300 0.280 0.000 1.193 177 P CA -0.237 62.926 63.100 0.105 0.000 0.770 177 P CB 0.427 32.169 31.700 0.070 0.000 0.836 178 R N 3.043 123.685 120.500 0.237 0.000 2.537 178 R HA 0.072 4.412 4.340 0.000 0.000 0.280 178 R C 0.241 176.667 176.300 0.210 0.000 1.058 178 R CA 0.053 56.307 56.100 0.258 0.000 1.057 178 R CB 0.268 30.659 30.300 0.151 0.000 0.973 178 R HN 0.433 nan 8.270 nan 0.000 0.438 179 R N 2.719 123.347 120.500 0.212 0.000 4.138 179 R HA 0.086 4.426 4.340 0.000 0.000 0.206 179 R C -0.295 176.035 176.300 0.050 0.000 1.667 179 R CA -0.027 56.121 56.100 0.080 0.000 1.481 179 R CB 0.203 30.536 30.300 0.055 0.000 1.388 179 R HN 0.501 nan 8.270 nan 0.000 0.776 180 T N 0.316 114.900 114.554 0.050 0.000 2.902 180 T HA 0.165 4.515 4.350 0.000 0.000 0.301 180 T C 1.410 176.120 174.700 0.017 0.000 1.012 180 T CA 1.007 63.127 62.100 0.032 0.000 1.151 180 T CB 1.160 70.049 68.868 0.035 0.000 0.946 180 T HN 0.807 nan 8.240 nan 0.000 0.542 181 G N 1.873 110.678 108.800 0.009 0.000 2.195 181 G HA2 -0.202 3.758 3.960 0.000 0.000 0.224 181 G HA3 -0.202 3.758 3.960 0.000 0.000 0.224 181 G C 1.156 176.053 174.900 -0.005 0.000 0.990 181 G CA 0.168 45.269 45.100 0.002 0.000 0.639 181 G HN 1.004 nan 8.290 nan 0.000 0.514 182 A N 0.263 123.080 122.820 -0.005 0.000 1.978 182 A HA 0.135 4.455 4.320 0.000 0.000 0.220 182 A C 1.925 179.498 177.584 -0.019 0.000 1.170 182 A CA 2.432 54.461 52.037 -0.012 0.000 0.636 182 A CB -0.326 18.668 19.000 -0.011 0.000 0.810 182 A HN 0.602 nan 8.150 nan 0.000 0.448 183 E N -0.184 120.005 120.200 -0.017 0.000 2.153 183 E HA -0.110 4.240 4.350 0.000 0.000 0.194 183 E C 1.855 178.443 176.600 -0.020 0.000 0.988 183 E CA 1.254 57.642 56.400 -0.021 0.000 0.811 183 E CB -0.353 29.337 29.700 -0.017 0.000 0.746 183 E HN 0.314 nan 8.360 nan 0.000 0.466 184 V N 1.319 121.224 119.914 -0.016 0.000 2.343 184 V HA -0.250 3.870 4.120 0.000 0.000 0.247 184 V C 1.631 177.713 176.094 -0.020 0.000 1.051 184 V CA 2.088 64.379 62.300 -0.016 0.000 1.036 184 V CB -0.514 31.303 31.823 -0.011 0.000 0.654 184 V HN 0.277 nan 8.190 nan 0.000 0.451 185 D N 0.092 120.479 120.400 -0.021 0.000 2.117 185 D HA -0.113 4.527 4.640 0.000 0.000 0.197 185 D C 2.111 178.390 176.300 -0.036 0.000 0.987 185 D CA 1.344 55.329 54.000 -0.025 0.000 0.829 185 D CB -0.175 40.612 40.800 -0.022 0.000 0.961 185 D HN 0.399 nan 8.370 nan 0.000 0.460 186 I N 1.080 121.627 120.570 -0.038 0.000 2.127 186 I HA -0.269 3.901 4.170 0.000 0.000 0.241 186 I C 2.427 178.517 176.117 -0.045 0.000 1.075 186 I CA 1.186 62.458 61.300 -0.047 0.000 1.334 186 I CB -0.501 37.471 38.000 -0.046 0.000 1.040 186 I HN -0.024 nan 8.210 nan 0.000 0.405 187 T N 0.491 115.023 114.554 -0.036 0.000 2.652 187 T HA -0.173 4.177 4.350 0.000 0.000 0.267 187 T C 1.902 176.580 174.700 -0.036 0.000 1.039 187 T CA 1.728 63.808 62.100 -0.033 0.000 1.153 187 T CB -0.884 67.969 68.868 -0.025 0.000 0.863 187 T HN 0.607 nan 8.240 nan 0.000 0.428 188 G N 1.329 110.108 108.800 -0.035 0.000 2.421 188 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 188 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 188 G C 1.541 176.410 174.900 -0.051 0.000 1.171 188 G CA 0.770 45.848 45.100 -0.037 0.000 0.775 188 G HN 0.277 nan 8.290 nan 0.000 0.543 189 M N 0.741 120.305 119.600 -0.059 0.000 2.156 189 M HA 0.004 4.484 4.480 0.000 0.000 0.264 189 M C 2.724 178.966 176.300 -0.095 0.000 1.067 189 M CA 1.231 56.481 55.300 -0.083 0.000 1.131 189 M CB -1.556 30.994 32.600 -0.082 0.000 1.368 189 M HN 0.154 nan 8.290 nan 0.000 0.416 190 T N 0.967 115.476 114.554 -0.076 0.000 2.652 190 T HA -0.142 4.208 4.350 0.000 0.000 0.267 190 T C 1.905 176.572 174.700 -0.055 0.000 1.039 190 T CA 1.308 63.368 62.100 -0.066 0.000 1.153 190 T CB -0.076 68.761 68.868 -0.052 0.000 0.863 190 T HN 0.180 nan 8.240 nan 0.000 0.428 191 M N 0.666 120.238 119.600 -0.048 0.000 2.117 191 M HA 0.065 4.545 4.480 0.000 0.000 0.262 191 M C 2.327 178.599 176.300 -0.047 0.000 1.065 191 M CA 1.052 56.329 55.300 -0.039 0.000 1.114 191 M CB -1.537 31.044 32.600 -0.032 0.000 1.361 191 M HN 0.221 nan 8.290 nan 0.000 0.408 192 L N 0.488 121.670 121.223 -0.067 0.000 2.017 192 L HA -0.141 4.199 4.340 0.000 0.000 0.208 192 L C 2.147 178.948 176.870 -0.115 0.000 1.073 192 L CA 1.747 56.535 54.840 -0.087 0.000 0.745 192 L CB -0.732 41.263 42.059 -0.106 0.000 0.894 192 L HN 0.232 nan 8.230 nan 0.000 0.432 193 L N -1.001 120.130 121.223 -0.153 0.000 2.093 193 L HA -0.187 4.153 4.340 0.000 0.000 0.208 193 L C 2.684 179.569 176.870 0.025 0.000 1.085 193 L CA 1.171 55.904 54.840 -0.177 0.000 0.755 193 L CB -0.638 41.265 42.059 -0.259 0.000 0.904 193 L HN 0.412 nan 8.230 nan 0.000 0.435 194 Q N -0.073 119.731 119.800 0.006 0.000 2.050 194 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 194 Q C 2.022 178.032 176.000 0.016 0.000 0.980 194 Q CA 1.360 57.178 55.803 0.026 0.000 0.840 194 Q CB -0.152 28.587 28.738 0.002 0.000 0.898 194 Q HN 0.524 nan 8.270 nan 0.000 0.424 195 N N 0.742 119.440 118.700 -0.003 0.000 2.137 195 N HA -0.151 4.589 4.740 0.000 0.000 0.190 195 N C 1.561 177.075 175.510 0.007 0.000 1.017 195 N CA 1.093 54.139 53.050 -0.006 0.000 0.859 195 N CB -0.152 38.324 38.487 -0.018 0.000 1.002 195 N HN 0.259 nan 8.380 nan 0.000 0.428 196 L N -0.691 120.554 121.223 0.036 0.000 2.591 196 L HA 0.174 4.514 4.340 0.000 0.000 0.228 196 L C 1.140 178.036 176.870 0.045 0.000 1.133 196 L CA 0.254 55.145 54.840 0.084 0.000 0.880 196 L CB -0.102 42.031 42.059 0.124 0.000 1.033 196 L HN 0.227 nan 8.230 nan 0.000 0.450 197 G N -1.370 107.427 108.800 -0.005 0.000 2.148 197 G HA2 -0.267 3.693 3.960 0.000 0.000 0.203 197 G HA3 -0.267 3.693 3.960 0.000 0.000 0.203 197 G C -0.233 174.523 174.900 -0.241 0.000 0.993 197 G CA -0.641 44.372 45.100 -0.145 0.000 0.661 197 G HN 0.206 nan 8.290 nan 0.000 0.518 198 Y N 1.280 121.572 120.300 -0.013 0.000 2.342 198 Y HA 0.623 5.173 4.550 0.000 0.000 0.334 198 Y C 0.888 176.793 175.900 0.008 0.000 1.067 198 Y CA -0.560 57.550 58.100 0.017 0.000 1.128 198 Y CB 1.867 40.343 38.460 0.026 0.000 1.200 198 Y HN 0.089 nan 8.280 nan 0.000 0.464 199 S N 2.580 118.376 115.700 0.160 0.000 2.448 199 S HA 0.367 4.837 4.470 0.000 0.000 0.279 199 S C -0.453 174.222 174.600 0.126 0.000 1.195 199 S CA -0.740 57.521 58.200 0.102 0.000 1.051 199 S CB 0.169 63.406 63.200 0.061 0.000 0.948 199 S HN 0.367 nan 8.310 nan 0.000 0.493 200 V N 3.729 123.686 119.914 0.073 0.000 2.370 200 V HA 0.295 4.415 4.120 0.000 0.000 0.279 200 V C 0.087 176.190 176.094 0.015 0.000 1.029 200 V CA -0.817 61.505 62.300 0.037 0.000 0.870 200 V CB 1.409 33.228 31.823 -0.007 0.000 0.984 200 V HN 0.690 nan 8.190 nan 0.000 0.451 201 D N 3.665 124.069 120.400 0.005 0.000 2.232 201 D HA 0.447 5.087 4.640 0.000 0.000 0.242 201 D C -0.747 175.506 176.300 -0.077 0.000 1.093 201 D CA -0.051 53.939 54.000 -0.017 0.000 0.845 201 D CB 1.950 42.763 40.800 0.021 0.000 1.124 201 D HN 0.290 nan 8.370 nan 0.000 0.467 202 V N 5.238 125.113 119.914 -0.064 0.000 2.378 202 V HA 0.368 4.488 4.120 0.000 0.000 0.288 202 V C 0.153 176.203 176.094 -0.074 0.000 1.016 202 V CA -0.757 61.493 62.300 -0.083 0.000 0.840 202 V CB 1.524 33.306 31.823 -0.068 0.000 0.994 202 V HN 0.339 nan 8.190 nan 0.000 0.431 203 K N 4.287 124.631 120.400 -0.092 0.000 2.270 203 K HA 0.647 4.967 4.320 0.000 0.000 0.255 203 K C -0.881 175.674 176.600 -0.075 0.000 0.936 203 K CA -0.712 55.532 56.287 -0.072 0.000 0.809 203 K CB 2.939 35.399 32.500 -0.067 0.000 1.131 203 K HN 0.553 nan 8.250 nan 0.000 0.427 204 K N 1.759 122.120 120.400 -0.065 0.000 2.316 204 K HA 0.314 4.634 4.320 0.000 0.000 0.251 204 K C -0.599 175.949 176.600 -0.086 0.000 0.934 204 K CA -0.874 55.366 56.287 -0.077 0.000 0.802 204 K CB 1.287 33.742 32.500 -0.075 0.000 1.171 204 K HN 0.540 nan 8.250 nan 0.000 0.426 205 N N 1.833 120.457 118.700 -0.127 0.000 2.641 205 N HA -0.200 4.540 4.740 0.000 0.000 0.267 205 N C -1.178 174.274 175.510 -0.096 0.000 1.087 205 N CA 0.835 53.783 53.050 -0.169 0.000 0.731 205 N CB -1.126 37.254 38.487 -0.179 0.000 0.886 205 N HN 0.476 nan 8.380 nan 0.000 0.547 206 L N 0.083 121.272 121.223 -0.057 0.000 2.334 206 L HA 0.486 4.826 4.340 0.000 0.000 0.273 206 L C 1.428 178.315 176.870 0.028 0.000 1.013 206 L CA -0.927 53.910 54.840 -0.006 0.000 0.816 206 L CB 1.718 43.787 42.059 0.016 0.000 1.278 206 L HN 0.261 nan 8.230 nan 0.000 0.431 207 T N -1.360 113.218 114.554 0.041 0.000 2.766 207 T HA 0.263 4.613 4.350 0.000 0.000 0.295 207 T C 1.228 175.972 174.700 0.074 0.000 1.024 207 T CA -0.013 62.127 62.100 0.068 0.000 1.018 207 T CB 1.295 70.197 68.868 0.058 0.000 1.002 207 T HN 0.667 nan 8.240 nan 0.000 0.532 208 A N 0.690 123.559 122.820 0.080 0.000 1.940 208 A HA -0.040 4.280 4.320 0.000 0.000 0.219 208 A C 2.695 180.315 177.584 0.061 0.000 1.176 208 A CA 2.096 54.175 52.037 0.069 0.000 0.631 208 A CB -1.444 17.592 19.000 0.061 0.000 0.814 208 A HN 0.895 nan 8.150 nan 0.000 0.446 209 S N -0.377 115.356 115.700 0.055 0.000 2.368 209 S HA -0.187 4.283 4.470 0.000 0.000 0.225 209 S C 1.636 176.265 174.600 0.048 0.000 1.030 209 S CA 1.794 60.022 58.200 0.047 0.000 0.999 209 S CB -0.485 62.739 63.200 0.040 0.000 0.844 209 S HN 0.570 nan 8.310 nan 0.000 0.459 210 D N 0.790 121.218 120.400 0.047 0.000 2.144 210 D HA -0.003 4.637 4.640 0.000 0.000 0.200 210 D C 1.991 178.325 176.300 0.057 0.000 0.978 210 D CA 1.014 55.040 54.000 0.043 0.000 0.833 210 D CB -0.213 40.607 40.800 0.032 0.000 0.961 210 D HN 0.439 nan 8.370 nan 0.000 0.470 211 M N -0.141 119.504 119.600 0.076 0.000 2.132 211 M HA -0.130 4.350 4.480 0.000 0.000 0.263 211 M C 2.096 178.467 176.300 0.119 0.000 1.065 211 M CA 1.206 56.574 55.300 0.113 0.000 1.122 211 M CB -0.356 32.335 32.600 0.152 0.000 1.365 211 M HN -0.033 nan 8.290 nan 0.000 0.411 212 T N 0.126 114.735 114.554 0.093 0.000 2.684 212 T HA -0.145 4.205 4.350 0.000 0.000 0.267 212 T C 1.757 176.509 174.700 0.087 0.000 1.036 212 T CA 2.013 64.166 62.100 0.087 0.000 1.148 212 T CB -0.437 68.469 68.868 0.064 0.000 0.863 212 T HN 0.410 nan 8.240 nan 0.000 0.436 213 T N 1.279 115.874 114.554 0.069 0.000 2.788 213 T HA -0.088 4.262 4.350 0.000 0.000 0.268 213 T C 2.001 176.744 174.700 0.073 0.000 1.044 213 T CA 1.283 63.417 62.100 0.057 0.000 1.139 213 T CB -0.230 68.661 68.868 0.038 0.000 0.867 213 T HN 0.294 nan 8.240 nan 0.000 0.454 214 E N 0.553 120.801 120.200 0.080 0.000 2.072 214 E HA -0.011 4.339 4.350 0.000 0.000 0.191 214 E C 1.907 178.593 176.600 0.144 0.000 0.985 214 E CA 0.505 56.958 56.400 0.088 0.000 0.801 214 E CB -0.423 29.307 29.700 0.050 0.000 0.750 214 E HN 0.176 nan 8.360 nan 0.000 0.452 215 L N 0.853 122.169 121.223 0.155 0.000 2.056 215 L HA -0.088 4.252 4.340 0.000 0.000 0.207 215 L C 2.099 179.122 176.870 0.254 0.000 1.078 215 L CA 1.774 56.742 54.840 0.213 0.000 0.749 215 L CB -0.682 41.498 42.059 0.203 0.000 0.901 215 L HN 0.174 nan 8.230 nan 0.000 0.433 216 E N -1.151 119.167 120.200 0.198 0.000 2.077 216 E HA -0.210 4.140 4.350 0.000 0.000 0.193 216 E C 2.204 178.970 176.600 0.277 0.000 0.989 216 E CA 1.194 57.727 56.400 0.221 0.000 0.800 216 E CB -0.098 29.681 29.700 0.130 0.000 0.746 216 E HN 0.525 nan 8.360 nan 0.000 0.452 217 A N 0.217 123.146 122.820 0.183 0.000 1.933 217 A HA -0.180 4.141 4.320 0.000 0.000 0.218 217 A C 1.967 179.701 177.584 0.251 0.000 1.175 217 A CA 1.067 53.201 52.037 0.161 0.000 0.628 217 A CB -0.719 18.345 19.000 0.107 0.000 0.814 217 A HN 0.416 nan 8.150 nan 0.000 0.444 218 F N 1.032 121.064 119.950 0.136 0.000 2.134 218 F HA -0.060 4.467 4.527 0.000 0.000 0.299 218 F C 2.480 178.438 175.800 0.264 0.000 1.097 218 F CA 1.079 59.179 58.000 0.166 0.000 1.264 218 F CB -0.416 38.666 39.000 0.136 0.000 1.001 218 F HN 0.233 nan 8.300 nan 0.000 0.479 219 A N -1.333 121.634 122.820 0.246 0.000 2.070 219 A HA -0.204 4.116 4.320 0.000 0.000 0.220 219 A C 1.441 179.030 177.584 0.010 0.000 1.159 219 A CA 1.779 53.864 52.037 0.080 0.000 0.656 219 A CB -1.120 17.934 19.000 0.091 0.000 0.800 219 A HN 0.610 nan 8.150 nan 0.000 0.453 220 H N -0.884 118.212 119.070 0.044 0.000 2.551 220 H HA 0.190 4.746 4.556 0.000 0.000 0.271 220 H C 0.324 175.642 175.328 -0.017 0.000 0.984 220 H CA -0.182 55.878 56.048 0.021 0.000 1.164 220 H CB 0.242 30.019 29.762 0.025 0.000 1.437 220 H HN 0.161 nan 8.280 nan 0.000 0.550 221 R N 2.045 122.550 120.500 0.007 0.000 2.522 221 R HA -0.010 4.330 4.340 0.000 0.000 0.284 221 R C -1.639 174.567 176.300 -0.158 0.000 1.032 221 R CA -1.127 54.885 56.100 -0.146 0.000 1.049 221 R CB 0.177 30.229 30.300 -0.412 0.000 0.956 221 R HN 0.299 nan 8.270 nan 0.000 0.422 222 P HA -0.094 nan 4.420 nan 0.000 0.222 222 P C 0.254 177.489 177.300 -0.109 0.000 1.147 222 P CA 1.009 64.063 63.100 -0.076 0.000 0.790 222 P CB 0.404 32.075 31.700 -0.048 0.000 0.780 223 E N -0.976 119.106 120.200 -0.195 0.000 2.204 223 E HA -0.184 4.166 4.350 0.000 0.000 0.195 223 E C 2.021 178.524 176.600 -0.161 0.000 0.990 223 E CA 0.835 57.121 56.400 -0.190 0.000 0.821 223 E CB -0.691 28.872 29.700 -0.228 0.000 0.750 223 E HN 0.419 nan 8.360 nan 0.000 0.477 224 H N 0.443 119.444 119.070 -0.115 0.000 2.422 224 H HA -0.053 4.503 4.556 0.000 0.000 0.298 224 H C 1.896 177.182 175.328 -0.070 0.000 1.098 224 H CA 1.016 56.997 56.048 -0.111 0.000 1.315 224 H CB 0.068 29.729 29.762 -0.168 0.000 1.382 224 H HN 0.072 nan 8.280 nan 0.000 0.523 225 K N 0.838 121.265 120.400 0.045 0.000 2.057 225 K HA -0.088 4.232 4.320 0.000 0.000 0.207 225 K C 0.989 177.595 176.600 0.010 0.000 1.049 225 K CA 1.683 57.981 56.287 0.017 0.000 0.931 225 K CB 0.080 32.579 32.500 -0.001 0.000 0.714 225 K HN 0.393 nan 8.250 nan 0.000 0.440 226 T N -1.447 113.106 114.554 -0.002 0.000 3.264 226 T HA 0.173 4.523 4.350 0.000 0.000 0.257 226 T C 0.255 174.952 174.700 -0.004 0.000 0.976 226 T CA -0.547 61.549 62.100 -0.007 0.000 0.908 226 T CB 0.395 69.251 68.868 -0.020 0.000 1.082 226 T HN -0.065 nan 8.240 nan 0.000 0.567 227 S N 1.076 116.789 115.700 0.021 0.000 2.638 227 S HA 0.499 4.969 4.470 0.000 0.000 0.302 227 S C -0.170 174.456 174.600 0.042 0.000 1.096 227 S CA -0.622 57.600 58.200 0.035 0.000 0.953 227 S CB 1.548 64.804 63.200 0.094 0.000 1.107 227 S HN 0.423 nan 8.310 nan 0.000 0.503 228 D N 0.286 120.711 120.400 0.042 0.000 2.441 228 D HA 0.246 4.886 4.640 0.000 0.000 0.210 228 D C 0.278 176.602 176.300 0.040 0.000 1.102 228 D CA 0.161 54.187 54.000 0.044 0.000 0.840 228 D CB 0.122 40.950 40.800 0.047 0.000 0.990 228 D HN 0.481 nan 8.370 nan 0.000 0.505 229 S N -2.441 113.314 115.700 0.091 0.000 2.643 229 S HA 0.604 5.074 4.470 0.000 0.000 0.266 229 S C -0.997 173.763 174.600 0.267 0.000 1.130 229 S CA -0.797 57.468 58.200 0.108 0.000 0.817 229 S CB 1.921 65.223 63.200 0.170 0.000 1.107 229 S HN 0.040 nan 8.310 nan 0.000 0.471 230 T N 0.169 114.811 114.554 0.148 0.000 2.889 230 T HA 0.699 5.049 4.350 0.000 0.000 0.315 230 T C -2.219 172.428 174.700 -0.087 0.000 1.291 230 T CA -0.452 61.783 62.100 0.226 0.000 1.028 230 T CB 0.912 69.921 68.868 0.236 0.000 1.235 230 T HN 0.504 nan 8.240 nan 0.000 0.491 231 F N 3.088 122.947 119.950 -0.150 0.000 2.507 231 F HA 0.693 5.220 4.527 0.000 0.000 0.325 231 F C -0.595 175.080 175.800 -0.209 0.000 1.116 231 F CA -0.966 56.886 58.000 -0.246 0.000 0.930 231 F CB 1.748 40.482 39.000 -0.444 0.000 1.146 231 F HN 0.203 nan 8.300 nan 0.000 0.447 232 L N 4.714 125.894 121.223 -0.072 0.000 2.333 232 L HA 0.628 4.968 4.340 0.000 0.000 0.280 232 L C -0.775 175.977 176.870 -0.197 0.000 1.004 232 L CA -0.809 53.897 54.840 -0.224 0.000 0.820 232 L CB 1.615 43.596 42.059 -0.131 0.000 1.247 232 L HN 0.254 nan 8.230 nan 0.000 0.416 233 V N 4.084 123.764 119.914 -0.391 0.000 2.444 233 V HA 0.504 4.624 4.120 0.000 0.000 0.294 233 V C -0.629 175.185 176.094 -0.467 0.000 1.022 233 V CA -0.561 61.585 62.300 -0.256 0.000 0.850 233 V CB 1.711 33.440 31.823 -0.157 0.000 0.992 233 V HN 0.404 nan 8.190 nan 0.000 0.426 234 F N 4.658 124.580 119.950 -0.045 0.000 2.482 234 F HA 0.758 5.286 4.527 0.000 0.000 0.331 234 F C 0.153 175.942 175.800 -0.018 0.000 1.115 234 F CA -0.641 57.340 58.000 -0.033 0.000 0.955 234 F CB 1.949 40.935 39.000 -0.023 0.000 1.136 234 F HN 0.254 nan 8.300 nan 0.000 0.452 235 M N 3.634 123.313 119.600 0.133 0.000 2.124 235 M HA 0.502 4.982 4.480 0.000 0.000 0.280 235 M C -0.618 175.741 176.300 0.098 0.000 0.954 235 M CA -0.217 55.131 55.300 0.081 0.000 0.958 235 M CB 2.141 34.754 32.600 0.022 0.000 1.611 235 M HN 0.626 nan 8.290 nan 0.000 0.449 236 S N 0.022 115.785 115.700 0.104 0.000 2.703 236 S HA 0.491 4.961 4.470 0.000 0.000 0.273 236 S C -1.361 173.264 174.600 0.043 0.000 1.178 236 S CA -0.767 57.537 58.200 0.173 0.000 0.838 236 S CB 1.301 64.657 63.200 0.259 0.000 1.178 236 S HN 0.744 nan 8.310 nan 0.000 0.494 237 H N 0.130 119.226 119.070 0.044 0.000 2.757 237 H HA 0.524 5.080 4.556 0.000 0.000 0.370 237 H C 0.595 175.856 175.328 -0.111 0.000 1.172 237 H CA 1.086 57.045 56.048 -0.148 0.000 1.426 237 H CB 0.767 30.269 29.762 -0.435 0.000 1.438 237 H HN 0.821 nan 8.280 nan 0.000 0.612 238 G N 0.482 109.302 108.800 0.034 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 -0.789 174.068 174.900 -0.072 0.000 1.421 238 G CA -0.651 44.422 45.100 -0.045 0.000 0.870 238 G HN 0.636 nan 8.290 nan 0.000 0.492 239 I N -2.050 118.461 120.570 -0.099 0.000 3.436 239 I HA 0.731 4.901 4.170 0.000 0.000 0.300 239 I C 1.570 177.658 176.117 -0.047 0.000 1.131 239 I CA -1.317 59.941 61.300 -0.069 0.000 1.001 239 I CB 1.777 39.733 38.000 -0.074 0.000 1.305 239 I HN 0.488 nan 8.210 nan 0.000 0.494 240 R N 1.113 121.594 120.500 -0.032 0.000 2.117 240 R HA -0.171 4.169 4.340 0.000 0.000 0.243 240 R C 1.590 177.872 176.300 -0.030 0.000 1.143 240 R CA 2.205 58.289 56.100 -0.026 0.000 0.968 240 R CB -0.598 29.691 30.300 -0.018 0.000 0.863 240 R HN 0.787 nan 8.270 nan 0.000 0.444 241 E N -1.274 118.908 120.200 -0.031 0.000 2.216 241 E HA 0.207 4.557 4.350 0.000 0.000 0.192 241 E C 0.657 177.231 176.600 -0.042 0.000 0.988 241 E CA 1.054 57.436 56.400 -0.030 0.000 0.834 241 E CB 0.362 30.051 29.700 -0.018 0.000 0.772 241 E HN 0.526 nan 8.360 nan 0.000 0.479 242 G N -0.968 107.798 108.800 -0.058 0.000 2.399 242 G HA2 0.227 4.187 3.960 0.000 0.000 0.256 242 G HA3 0.227 4.187 3.960 0.000 0.000 0.256 242 G C -1.444 173.406 174.900 -0.084 0.000 1.236 242 G CA -0.947 44.112 45.100 -0.069 0.000 0.914 242 G HN -0.014 nan 8.290 nan 0.000 0.482 243 I N 0.782 121.300 120.570 -0.086 0.000 2.353 243 I HA 0.378 4.549 4.170 0.000 0.000 0.293 243 I C 0.231 176.318 176.117 -0.051 0.000 0.992 243 I CA -0.582 60.682 61.300 -0.060 0.000 1.268 243 I CB 1.536 39.498 38.000 -0.062 0.000 1.387 243 I HN 0.442 nan 8.210 nan 0.000 0.478 244 C N 5.290 124.566 119.300 -0.040 0.000 2.514 244 C HA 0.491 4.951 4.460 0.000 0.000 0.392 244 C C 1.187 176.291 174.990 0.191 0.000 1.294 244 C CA -0.612 58.383 59.018 -0.040 0.000 1.957 244 C CB -0.480 27.180 27.740 -0.134 0.000 2.541 244 C HN 0.938 nan 8.230 nan 0.000 0.569 245 G N 2.172 111.087 108.800 0.192 0.000 2.562 245 G HA2 0.325 4.285 3.960 0.000 0.000 0.275 245 G HA3 0.325 4.285 3.960 0.000 0.000 0.275 245 G C 0.845 175.955 174.900 0.350 0.000 1.196 245 G CA -0.484 44.751 45.100 0.225 0.000 0.908 245 G HN 0.929 nan 8.290 nan 0.000 0.524 246 K N -0.595 119.924 120.400 0.199 0.000 2.209 246 K HA -0.046 4.274 4.320 0.000 0.000 0.204 246 K C 1.532 178.290 176.600 0.264 0.000 1.048 246 K CA 1.322 57.697 56.287 0.147 0.000 0.940 246 K CB 0.030 32.482 32.500 -0.079 0.000 0.729 246 K HN 0.353 nan 8.250 nan 0.000 0.451 247 K N 0.619 121.142 120.400 0.205 0.000 2.417 247 K HA 0.010 4.330 4.320 0.000 0.000 0.196 247 K C -0.314 176.383 176.600 0.162 0.000 1.023 247 K CA -0.223 56.156 56.287 0.154 0.000 1.122 247 K CB -0.001 32.556 32.500 0.095 0.000 0.850 247 K HN 0.280 nan 8.250 nan 0.000 0.521 248 H N 1.203 120.358 119.070 0.141 0.000 2.964 248 H HA 0.054 4.610 4.556 0.000 0.000 0.328 248 H C -0.218 175.132 175.328 0.036 0.000 1.030 248 H CA 0.142 56.237 56.048 0.078 0.000 1.445 248 H CB 0.533 30.337 29.762 0.069 0.000 1.449 248 H HN 0.065 nan 8.280 nan 0.000 0.581 249 S N 2.257 117.552 115.700 -0.674 0.000 2.638 249 S HA 0.193 4.663 4.470 0.000 0.000 0.274 249 S C 0.735 174.955 174.600 -0.634 0.000 1.157 249 S CA -0.817 57.054 58.200 -0.547 0.000 0.826 249 S CB 1.707 64.776 63.200 -0.217 0.000 1.139 249 S HN 0.815 nan 8.310 nan 0.000 0.474 250 E N 0.225 120.225 120.200 -0.333 0.000 2.110 250 E HA -0.195 4.155 4.350 0.000 0.000 0.193 250 E C 1.665 178.191 176.600 -0.123 0.000 0.988 250 E CA 1.536 57.830 56.400 -0.177 0.000 0.804 250 E CB -0.122 29.524 29.700 -0.090 0.000 0.745 250 E HN 0.693 nan 8.360 nan 0.000 0.458 251 Q N -0.494 119.237 119.800 -0.114 0.000 2.046 251 Q HA -0.052 4.288 4.340 0.000 0.000 0.200 251 Q C 0.417 176.378 176.000 -0.065 0.000 0.975 251 Q CA 0.883 56.643 55.803 -0.071 0.000 0.836 251 Q CB 0.367 29.071 28.738 -0.057 0.000 0.896 251 Q HN 0.030 nan 8.270 nan 0.000 0.428 252 V N 2.029 121.889 119.914 -0.090 0.000 2.289 252 V HA 0.322 4.443 4.120 0.000 0.000 0.272 252 V C -2.490 173.557 176.094 -0.079 0.000 1.026 252 V CA -2.010 60.255 62.300 -0.058 0.000 0.807 252 V CB 0.843 32.647 31.823 -0.032 0.000 1.044 252 V HN 0.017 nan 8.190 nan 0.000 0.443 253 P HA 0.210 nan 4.420 nan 0.000 0.268 253 P C -0.584 176.829 177.300 0.188 0.000 1.205 253 P CA 0.159 63.322 63.100 0.105 0.000 0.771 253 P CB 0.603 32.392 31.700 0.149 0.000 0.858 254 D N 3.161 123.795 120.400 0.391 0.000 2.400 254 D HA 0.288 4.928 4.640 0.000 0.000 0.272 254 D C -1.213 175.185 176.300 0.163 0.000 1.220 254 D CA -0.132 54.003 54.000 0.226 0.000 0.897 254 D CB -0.194 40.732 40.800 0.210 0.000 1.134 254 D HN -0.005 nan 8.370 nan 0.000 0.507 255 I N 2.800 123.425 120.570 0.091 0.000 2.465 255 I HA 0.376 4.546 4.170 0.000 0.000 0.291 255 I C -0.552 175.569 176.117 0.006 0.000 1.014 255 I CA -1.050 60.257 61.300 0.012 0.000 1.093 255 I CB 1.609 39.604 38.000 -0.010 0.000 1.267 255 I HN 0.300 nan 8.210 nan 0.000 0.431 256 L N 6.620 127.831 121.223 -0.019 0.000 2.272 256 L HA 0.402 4.742 4.340 0.000 0.000 0.289 256 L C 0.036 176.859 176.870 -0.077 0.000 1.032 256 L CA 0.017 54.833 54.840 -0.041 0.000 0.810 256 L CB 0.944 42.970 42.059 -0.054 0.000 1.205 256 L HN 0.549 nan 8.230 nan 0.000 0.422 257 Q N 2.708 122.474 119.800 -0.056 0.000 2.299 257 Q HA 0.101 4.441 4.340 0.000 0.000 0.246 257 Q C 0.763 176.722 176.000 -0.068 0.000 0.935 257 Q CA -0.472 55.298 55.803 -0.055 0.000 0.887 257 Q CB 1.745 30.466 28.738 -0.028 0.000 1.223 257 Q HN 0.746 nan 8.270 nan 0.000 0.439 258 L N 3.551 124.741 121.223 -0.056 0.000 2.079 258 L HA -0.241 4.099 4.340 0.000 0.000 0.210 258 L C 1.780 178.719 176.870 0.115 0.000 1.081 258 L CA 1.928 56.770 54.840 0.003 0.000 0.752 258 L CB -0.778 41.299 42.059 0.030 0.000 0.896 258 L HN 0.769 nan 8.230 nan 0.000 0.433 259 N N -0.340 118.379 118.700 0.031 0.000 2.094 259 N HA -0.241 4.499 4.740 0.000 0.000 0.191 259 N C 1.732 177.295 175.510 0.088 0.000 1.023 259 N CA 1.581 54.649 53.050 0.030 0.000 0.857 259 N CB 0.072 38.545 38.487 -0.023 0.000 1.013 259 N HN 0.513 nan 8.380 nan 0.000 0.426 260 A N 1.207 124.056 122.820 0.049 0.000 1.930 260 A HA -0.058 4.262 4.320 0.000 0.000 0.217 260 A C 2.297 179.919 177.584 0.063 0.000 1.175 260 A CA 0.816 52.881 52.037 0.046 0.000 0.627 260 A CB -0.533 18.477 19.000 0.017 0.000 0.815 260 A HN 0.352 nan 8.150 nan 0.000 0.443 261 I N -1.844 118.750 120.570 0.039 0.000 2.163 261 I HA -0.263 3.907 4.170 0.000 0.000 0.243 261 I C 2.286 178.421 176.117 0.029 0.000 1.085 261 I CA 1.455 62.757 61.300 0.004 0.000 1.347 261 I CB -0.432 37.479 38.000 -0.149 0.000 1.044 261 I HN 0.296 nan 8.210 nan 0.000 0.408 262 F N 1.248 121.186 119.950 -0.019 0.000 2.102 262 F HA -0.214 4.313 4.527 0.000 0.000 0.298 262 F C 2.333 178.134 175.800 0.001 0.000 1.105 262 F CA 1.924 59.919 58.000 -0.008 0.000 1.239 262 F CB -0.888 38.100 39.000 -0.020 0.000 0.991 262 F HN 0.095 nan 8.300 nan 0.000 0.474 263 N N -0.229 118.586 118.700 0.192 0.000 2.104 263 N HA -0.224 4.516 4.740 0.000 0.000 0.190 263 N C 1.801 177.357 175.510 0.078 0.000 1.024 263 N CA 1.385 54.501 53.050 0.110 0.000 0.853 263 N CB -0.270 38.266 38.487 0.082 0.000 1.008 263 N HN 0.264 nan 8.380 nan 0.000 0.424 264 M N 0.068 119.715 119.600 0.077 0.000 2.374 264 M HA -0.040 4.440 4.480 0.000 0.000 0.264 264 M C 0.878 177.212 176.300 0.057 0.000 1.067 264 M CA 0.780 56.126 55.300 0.077 0.000 1.103 264 M CB 0.318 32.978 32.600 0.099 0.000 1.402 264 M HN 0.165 nan 8.290 nan 0.000 0.444 265 L N -0.232 121.008 121.223 0.027 0.000 2.766 265 L HA 0.169 4.509 4.340 0.000 0.000 0.242 265 L C 0.773 177.620 176.870 -0.038 0.000 1.136 265 L CA 0.254 55.082 54.840 -0.020 0.000 0.933 265 L CB -1.160 40.865 42.059 -0.057 0.000 1.241 265 L HN 0.422 nan 8.230 nan 0.000 0.522 266 N N -1.564 117.138 118.700 0.004 0.000 2.285 266 N HA -0.024 4.716 4.740 0.000 0.000 0.262 266 N C 0.697 176.201 175.510 -0.009 0.000 1.299 266 N CA 0.083 53.141 53.050 0.014 0.000 0.930 266 N CB 0.655 39.175 38.487 0.056 0.000 1.157 266 N HN -0.194 nan 8.380 nan 0.000 0.532 267 T N -0.772 113.781 114.554 -0.001 0.000 2.867 267 T HA -0.141 4.209 4.350 0.000 0.000 0.268 267 T C 1.671 176.362 174.700 -0.014 0.000 1.057 267 T CA 0.964 63.057 62.100 -0.012 0.000 1.136 267 T CB -0.215 68.653 68.868 -0.000 0.000 0.874 267 T HN 0.534 nan 8.240 nan 0.000 0.466 268 K N 1.235 121.634 120.400 -0.002 0.000 2.025 268 K HA -0.063 4.257 4.320 0.000 0.000 0.207 268 K C 1.581 178.175 176.600 -0.010 0.000 1.049 268 K CA 1.542 57.829 56.287 -0.000 0.000 0.933 268 K CB -0.088 32.419 32.500 0.012 0.000 0.714 268 K HN 0.310 nan 8.250 nan 0.000 0.438 269 N N -1.343 117.352 118.700 -0.009 0.000 2.325 269 N HA 0.025 4.765 4.740 0.000 0.000 0.182 269 N C -0.436 175.027 175.510 -0.077 0.000 1.088 269 N CA 0.023 53.063 53.050 -0.016 0.000 0.879 269 N CB 0.863 39.366 38.487 0.027 0.000 0.983 269 N HN 0.047 nan 8.380 nan 0.000 0.471 270 C N 1.623 120.875 119.300 -0.080 0.000 3.498 270 C HA 0.369 4.829 4.460 0.000 0.000 0.218 270 C C -1.707 173.221 174.990 -0.103 0.000 1.284 270 C CA -1.615 57.330 59.018 -0.123 0.000 1.343 270 C CB 0.082 27.747 27.740 -0.125 0.000 1.825 270 C HN 0.225 nan 8.230 nan 0.000 0.518 271 P HA -0.076 nan 4.420 nan 0.000 0.222 271 P C 1.531 178.798 177.300 -0.055 0.000 1.147 271 P CA 1.251 64.316 63.100 -0.058 0.000 0.790 271 P CB 0.233 31.904 31.700 -0.048 0.000 0.780 272 S N -0.503 115.156 115.700 -0.069 0.000 2.447 272 S HA 0.016 4.486 4.470 0.000 0.000 0.233 272 S C 1.542 176.109 174.600 -0.056 0.000 1.006 272 S CA 0.710 58.885 58.200 -0.043 0.000 0.957 272 S CB -0.608 62.585 63.200 -0.011 0.000 0.773 272 S HN 0.181 nan 8.310 nan 0.000 0.507 273 L N 0.980 122.137 121.223 -0.110 0.000 2.741 273 L HA 0.243 4.583 4.340 0.000 0.000 0.237 273 L C 0.635 177.459 176.870 -0.076 0.000 1.178 273 L CA -0.156 54.608 54.840 -0.127 0.000 0.973 273 L CB -0.033 41.884 42.059 -0.236 0.000 1.255 273 L HN 0.069 nan 8.230 nan 0.000 0.498 274 K N 1.331 121.705 120.400 -0.044 0.000 2.484 274 K HA -0.103 4.217 4.320 0.000 0.000 0.280 274 K C 0.058 176.664 176.600 0.009 0.000 1.013 274 K CA 0.481 56.759 56.287 -0.014 0.000 1.029 274 K CB 0.362 32.859 32.500 -0.005 0.000 0.902 274 K HN 0.146 nan 8.250 nan 0.000 0.481 275 D N 1.416 121.836 120.400 0.034 0.000 3.046 275 D HA -0.167 4.473 4.640 0.000 0.000 0.210 275 D C -0.959 175.396 176.300 0.092 0.000 1.124 275 D CA 1.328 55.384 54.000 0.094 0.000 0.986 275 D CB -0.629 40.229 40.800 0.098 0.000 1.118 275 D HN 0.569 nan 8.370 nan 0.000 0.416 276 K N 0.818 121.200 120.400 -0.030 0.000 2.244 276 K HA 0.410 4.730 4.320 0.000 0.000 0.260 276 K C -2.501 173.924 176.600 -0.293 0.000 0.951 276 K CA -1.688 54.514 56.287 -0.142 0.000 0.826 276 K CB 1.948 34.400 32.500 -0.080 0.000 1.108 276 K HN -0.173 nan 8.250 nan 0.000 0.433 277 P HA -0.048 nan 4.420 nan 0.000 0.261 277 P C -1.215 175.884 177.300 -0.335 0.000 1.183 277 P CA 0.142 62.921 63.100 -0.535 0.000 0.761 277 P CB 0.356 31.673 31.700 -0.637 0.000 0.785 278 K N 2.427 122.650 120.400 -0.296 0.000 2.464 278 K HA 0.392 4.712 4.320 0.000 0.000 0.252 278 K C -0.772 175.622 176.600 -0.342 0.000 1.000 278 K CA -0.790 55.325 56.287 -0.286 0.000 0.951 278 K CB 1.433 33.797 32.500 -0.227 0.000 1.183 278 K HN 0.153 nan 8.250 nan 0.000 0.445 279 V N 5.191 124.805 119.914 -0.500 0.000 2.383 279 V HA 0.365 4.485 4.120 0.000 0.000 0.275 279 V C -0.011 175.893 176.094 -0.317 0.000 1.036 279 V CA -0.652 61.341 62.300 -0.511 0.000 0.889 279 V CB 0.720 31.946 31.823 -0.994 0.000 0.985 279 V HN 0.622 nan 8.190 nan 0.000 0.459 280 I N 6.284 126.749 120.570 -0.175 0.000 2.362 280 I HA 0.493 4.663 4.170 0.000 0.000 0.289 280 I C -0.492 175.649 176.117 0.041 0.000 0.994 280 I CA -0.221 61.050 61.300 -0.048 0.000 1.158 280 I CB 1.604 39.544 38.000 -0.100 0.000 1.315 280 I HN 0.442 nan 8.210 nan 0.000 0.451 281 I N 7.462 128.091 120.570 0.098 0.000 2.406 281 I HA 0.444 4.614 4.170 0.000 0.000 0.290 281 I C -0.580 175.628 176.117 0.153 0.000 0.999 281 I CA -0.320 61.043 61.300 0.105 0.000 1.124 281 I CB 1.623 39.678 38.000 0.092 0.000 1.289 281 I HN 0.387 nan 8.210 nan 0.000 0.441 282 I N 5.774 126.419 120.570 0.124 0.000 2.439 282 I HA 0.256 4.426 4.170 0.000 0.000 0.283 282 I C -0.541 175.623 176.117 0.080 0.000 1.023 282 I CA -0.645 60.734 61.300 0.131 0.000 1.100 282 I CB 1.745 39.800 38.000 0.092 0.000 1.238 282 I HN 0.464 nan 8.210 nan 0.000 0.445 283 Q N 6.389 126.235 119.800 0.076 0.000 2.390 283 Q HA 0.817 5.157 4.340 0.000 0.000 0.249 283 Q C -1.194 174.831 176.000 0.041 0.000 0.996 283 Q CA -0.279 55.551 55.803 0.044 0.000 0.899 283 Q CB 1.394 30.149 28.738 0.029 0.000 1.216 283 Q HN 0.769 nan 8.270 nan 0.000 0.465 284 A N 2.642 125.479 122.820 0.029 0.000 2.590 284 A HA 0.510 4.830 4.320 0.000 0.000 0.294 284 A C -0.910 176.685 177.584 0.018 0.000 1.046 284 A CA -0.798 51.252 52.037 0.023 0.000 0.684 284 A CB 0.484 19.500 19.000 0.027 0.000 1.279 284 A HN 0.733 nan 8.150 nan 0.000 0.415 285 C N 0.475 119.791 119.300 0.026 0.000 2.657 285 C HA 0.452 4.912 4.460 0.000 0.000 0.404 285 C C 1.519 176.509 174.990 0.000 0.000 1.291 285 C CA -0.049 58.980 59.018 0.019 0.000 2.218 285 C CB -0.076 27.684 27.740 0.034 0.000 2.687 285 C HN 0.816 nan 8.230 nan 0.000 0.634 286 R N 1.103 121.599 120.500 -0.006 0.000 2.629 286 R HA 0.438 4.778 4.340 0.000 0.000 0.386 286 R C 0.438 176.728 176.300 -0.017 0.000 1.071 286 R CA 0.267 56.359 56.100 -0.015 0.000 1.104 286 R CB 0.513 30.805 30.300 -0.013 0.000 1.370 286 R HN 1.024 nan 8.270 nan 0.000 0.574 287 G N 0.015 108.806 108.800 -0.016 0.000 2.362 287 G HA2 -0.103 3.857 3.960 0.000 0.000 0.288 287 G HA3 -0.103 3.857 3.960 0.000 0.000 0.288 287 G C -1.086 173.806 174.900 -0.013 0.000 1.305 287 G CA -0.656 44.435 45.100 -0.015 0.000 0.910 287 G HN 0.021 nan 8.290 nan 0.000 0.518 288 D N -0.100 120.293 120.400 -0.012 0.000 2.407 288 D HA 0.204 4.844 4.640 0.000 0.000 0.208 288 D C 1.061 177.357 176.300 -0.007 0.000 1.083 288 D CA 0.504 54.498 54.000 -0.010 0.000 0.844 288 D CB 0.614 41.407 40.800 -0.012 0.000 0.967 288 D HN 0.267 nan 8.370 nan 0.000 0.506 289 S N 2.028 117.723 115.700 -0.008 0.000 2.576 289 S HA 0.143 4.613 4.470 0.000 0.000 0.276 289 S C -0.949 173.642 174.600 -0.015 0.000 1.339 289 S CA -0.854 57.340 58.200 -0.009 0.000 1.039 289 S CB 1.497 64.691 63.200 -0.010 0.000 0.902 289 S HN 0.155 nan 8.310 nan 0.000 0.516 290 P HA 0.122 nan 4.420 nan 0.000 0.229 290 P C 0.805 178.077 177.300 -0.047 0.000 1.160 290 P CA 0.800 63.881 63.100 -0.033 0.000 0.777 290 P CB -0.231 31.444 31.700 -0.041 0.000 0.814 291 G N -0.030 108.743 108.800 -0.045 0.000 2.136 291 G HA2 -0.141 3.819 3.960 0.000 0.000 0.242 291 G HA3 -0.141 3.819 3.960 0.000 0.000 0.242 291 G C 0.047 174.905 174.900 -0.071 0.000 0.989 291 G CA 0.068 45.139 45.100 -0.048 0.000 0.682 291 G HN 0.629 nan 8.290 nan 0.000 0.522 292 V N -3.318 116.534 119.914 -0.103 0.000 2.962 292 V HA 0.945 5.065 4.120 0.000 0.000 0.313 292 V C -0.022 175.966 176.094 -0.178 0.000 1.099 292 V CA -0.873 61.329 62.300 -0.163 0.000 0.971 292 V CB 2.092 33.754 31.823 -0.268 0.000 1.028 292 V HN 1.061 nan 8.190 nan 0.000 0.430 293 V N 1.856 121.666 119.914 -0.174 0.000 2.962 293 V HA 0.700 4.820 4.120 0.000 0.000 0.313 293 V C -1.474 174.549 176.094 -0.118 0.000 1.099 293 V CA -0.731 61.508 62.300 -0.103 0.000 0.971 293 V CB 2.399 34.233 31.823 0.017 0.000 1.028 293 V HN 0.999 nan 8.190 nan 0.000 0.430 294 W N 4.945 126.307 121.300 0.102 0.000 2.381 294 W HA 0.671 5.331 4.660 0.000 0.000 0.329 294 W C -0.408 176.230 176.519 0.197 0.000 1.157 294 W CA -0.275 57.127 57.345 0.095 0.000 1.240 294 W CB 1.315 30.788 29.460 0.021 0.000 1.199 294 W HN 0.587 nan 8.180 nan 0.000 0.579 295 F N 0.359 120.478 119.950 0.283 0.000 2.631 295 F HA 0.658 5.186 4.527 0.000 0.000 0.308 295 F C -1.208 174.679 175.800 0.145 0.000 1.097 295 F CA -2.134 55.962 58.000 0.161 0.000 0.952 295 F CB 1.072 40.127 39.000 0.093 0.000 1.307 295 F HN 0.344 nan 8.300 nan 0.000 0.450 296 K N 0.738 121.202 120.400 0.105 0.000 2.138 296 K HA 0.602 4.922 4.320 0.000 0.000 0.263 296 K C -1.316 175.352 176.600 0.113 0.000 0.965 296 K CA -0.664 55.612 56.287 -0.018 0.000 0.868 296 K CB 1.624 34.130 32.500 0.012 0.000 1.083 296 K HN 0.680 nan 8.250 nan 0.000 0.443 297 D N 0.000 120.417 120.400 0.028 0.000 6.856 297 D HA 0.000 4.640 4.640 0.000 0.000 0.175 297 D CA 0.000 54.076 54.000 0.126 0.000 0.868 297 D CB 0.000 40.849 40.800 0.081 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683