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 3lrx_1_A DATA FIRST_RESID 88 DATA SEQUENCE GPLGTPVPXE KFGKILAIGA YTGIVEVYPI AKAWQEIGND VTTLHVTFEP DATA SEQUENCE XVILKEELEK AVTRHIVEPV PLNPNQDFLA NXKNVSQRLK EKVRELLESE DATA SEQUENCE DWDLVFXVGP VGDQKQVFEV VKEYGVPXKV DL 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 88 G HA2 0.000 nan 3.960 nan 0.000 0.244 88 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 88 G C 0.000 174.902 174.900 0.003 0.000 0.946 88 G CA 0.000 45.101 45.100 0.002 0.000 0.502 89 P HA 0.453 nan 4.420 nan 0.000 0.267 89 P C -0.707 176.596 177.300 0.004 0.000 1.209 89 P CA 0.224 63.328 63.100 0.005 0.000 0.763 89 P CB 0.956 32.660 31.700 0.006 0.000 0.816 90 L N 1.529 122.755 121.223 0.005 0.000 2.303 90 L HA 0.603 4.945 4.340 0.002 0.000 0.266 90 L C 1.296 178.169 176.870 0.005 0.000 1.011 90 L CA -1.227 53.614 54.840 0.001 0.000 0.818 90 L CB 1.526 43.583 42.059 -0.003 0.000 1.326 90 L HN 0.447 nan 8.230 nan 0.000 0.435 91 G N -0.281 108.518 108.800 -0.001 0.000 2.699 91 G HA2 0.159 4.120 3.960 0.002 0.000 0.246 91 G HA3 0.159 4.120 3.960 0.002 0.000 0.246 91 G C -0.184 174.724 174.900 0.014 0.000 1.219 91 G CA -0.364 44.739 45.100 0.006 0.000 0.866 91 G HN 0.535 nan 8.290 nan 0.000 0.572 92 T N 3.084 117.665 114.554 0.045 0.000 2.758 92 T HA 0.221 4.573 4.350 0.002 0.000 0.281 92 T C -1.764 172.945 174.700 0.016 0.000 0.963 92 T CA -0.205 61.940 62.100 0.075 0.000 1.201 92 T CB 0.581 69.570 68.868 0.203 0.000 0.906 92 T HN 0.388 nan 8.240 nan 0.000 0.528 93 P HA 0.350 nan 4.420 nan 0.000 0.276 93 P C -0.719 176.573 177.300 -0.013 0.000 1.243 93 P CA -0.269 62.824 63.100 -0.012 0.000 0.768 93 P CB 1.005 32.711 31.700 0.010 0.000 0.856 94 V N 5.098 124.973 119.914 -0.065 0.000 2.925 94 V HA 0.493 4.614 4.120 0.002 0.000 0.311 94 V C -1.963 174.167 176.094 0.060 0.000 1.104 94 V CA -1.783 60.493 62.300 -0.040 0.000 0.954 94 V CB 1.896 33.546 31.823 -0.288 0.000 1.022 94 V HN 0.630 nan 8.190 nan 0.000 0.427 98 K N 1.433 121.684 120.400 -0.248 0.000 2.206 98 K HA 0.249 4.571 4.320 0.002 0.000 0.268 98 K C 0.011 176.478 176.600 -0.221 0.000 1.111 98 K CA -0.078 56.128 56.287 -0.136 0.000 0.955 98 K CB 0.059 32.510 32.500 -0.081 0.000 1.406 98 K HN 0.287 nan 8.250 nan 0.000 0.427 99 F N 0.803 120.646 119.950 -0.179 0.000 2.293 99 F HA -0.014 4.514 4.527 0.002 0.000 0.297 99 F C 1.770 177.497 175.800 -0.121 0.000 1.089 99 F CA 0.928 58.825 58.000 -0.172 0.000 1.377 99 F CB 0.143 38.973 39.000 -0.282 0.000 1.051 99 F HN 0.775 nan 8.300 nan 0.000 0.511 100 G N -0.264 108.580 108.800 0.072 0.000 2.460 100 G HA2 -0.178 3.783 3.960 0.002 0.000 0.208 100 G HA3 -0.178 3.783 3.960 0.002 0.000 0.208 100 G C -0.507 174.408 174.900 0.026 0.000 1.185 100 G CA -0.537 44.579 45.100 0.028 0.000 1.262 100 G HN 0.093 nan 8.290 nan 0.000 0.522 101 K N 1.172 121.590 120.400 0.029 0.000 2.262 101 K HA 0.640 4.962 4.320 0.002 0.000 0.282 101 K C -0.445 176.277 176.600 0.204 0.000 1.066 101 K CA -0.345 55.977 56.287 0.059 0.000 0.901 101 K CB 0.079 32.523 32.500 -0.094 0.000 1.089 101 K HN 0.378 nan 8.250 nan 0.000 0.476 102 I N 4.797 125.486 120.570 0.198 0.000 2.474 102 I HA 0.241 4.412 4.170 0.002 0.000 0.294 102 I C -0.856 175.394 176.117 0.220 0.000 1.005 102 I CA -1.290 60.075 61.300 0.108 0.000 1.113 102 I CB 1.759 39.634 38.000 -0.209 0.000 1.289 102 I HN 0.429 nan 8.210 nan 0.000 0.436 103 L N 6.385 127.606 121.223 -0.002 0.000 2.283 103 L HA 0.629 4.970 4.340 0.002 0.000 0.281 103 L C 0.013 176.868 176.870 -0.024 0.000 1.033 103 L CA -0.240 54.477 54.840 -0.204 0.000 0.848 103 L CB 0.787 42.349 42.059 -0.828 0.000 1.226 103 L HN 0.675 nan 8.230 nan 0.000 0.429 104 A N 6.976 129.877 122.820 0.135 0.000 2.343 104 A HA 0.575 4.897 4.320 0.002 0.000 0.305 104 A C -0.172 177.483 177.584 0.119 0.000 1.308 104 A CA -0.334 51.859 52.037 0.259 0.000 0.949 104 A CB -0.435 18.792 19.000 0.379 0.000 1.148 104 A HN 0.707 nan 8.150 nan 0.000 0.545 105 I N 2.499 123.082 120.570 0.021 0.000 2.353 105 I HA 0.488 4.659 4.170 0.002 0.000 0.293 105 I C 0.802 176.889 176.117 -0.050 0.000 0.992 105 I CA -0.222 61.053 61.300 -0.041 0.000 1.268 105 I CB 1.959 39.895 38.000 -0.106 0.000 1.387 105 I HN 0.647 nan 8.210 nan 0.000 0.478 106 G N 4.893 113.692 108.800 -0.002 0.000 2.675 106 G HA2 0.650 4.612 3.960 0.002 0.000 0.297 106 G HA3 0.650 4.612 3.960 0.002 0.000 0.297 106 G C -0.767 174.163 174.900 0.051 0.000 1.399 106 G CA -0.383 44.716 45.100 -0.002 0.000 0.981 106 G HN 0.746 nan 8.290 nan 0.000 0.519 107 A N 2.717 125.540 122.820 0.006 0.000 2.301 107 A HA 0.822 5.144 4.320 0.002 0.000 0.298 107 A C 0.333 177.960 177.584 0.071 0.000 1.185 107 A CA -0.378 51.615 52.037 -0.074 0.000 0.830 107 A CB 0.154 19.100 19.000 -0.090 0.000 1.112 107 A HN 1.159 nan 8.150 nan 0.000 0.508 108 Y N 0.119 120.473 120.300 0.090 0.000 2.887 108 Y HA -0.433 4.119 4.550 0.002 0.000 0.467 108 Y C 2.502 178.507 175.900 0.175 0.000 1.191 108 Y CA 2.127 60.298 58.100 0.117 0.000 2.539 108 Y CB -1.428 37.070 38.460 0.064 0.000 1.225 108 Y HN 0.913 nan 8.280 nan 0.000 0.630 109 T N -1.245 113.501 114.554 0.321 0.000 3.007 109 T HA 0.023 4.374 4.350 0.002 0.000 0.270 109 T C 1.823 176.576 174.700 0.087 0.000 1.107 109 T CA 1.080 63.278 62.100 0.164 0.000 1.118 109 T CB -1.004 67.937 68.868 0.122 0.000 0.889 109 T HN 0.887 nan 8.240 nan 0.000 0.506 110 G N 1.501 110.363 108.800 0.103 0.000 2.485 110 G HA2 -0.162 3.799 3.960 0.002 0.000 0.221 110 G HA3 -0.162 3.799 3.960 0.002 0.000 0.221 110 G C 1.318 176.213 174.900 -0.007 0.000 1.115 110 G CA 0.751 45.876 45.100 0.042 0.000 0.751 110 G HN 0.537 nan 8.290 nan 0.000 0.567 111 I N 0.758 121.283 120.570 -0.076 0.000 2.423 111 I HA -0.127 4.044 4.170 0.002 0.000 0.254 111 I C 2.666 178.730 176.117 -0.088 0.000 1.151 111 I CA 0.720 61.913 61.300 -0.178 0.000 1.421 111 I CB -0.042 37.574 38.000 -0.640 0.000 1.079 111 I HN 0.057 nan 8.210 nan 0.000 0.431 112 V N 0.386 120.267 119.914 -0.055 0.000 2.295 112 V HA -0.318 3.804 4.120 0.002 0.000 0.246 112 V C 2.476 178.607 176.094 0.062 0.000 1.049 112 V CA 2.287 64.590 62.300 0.004 0.000 1.024 112 V CB -0.835 30.993 31.823 0.009 0.000 0.648 112 V HN 0.550 nan 8.190 nan 0.000 0.447 113 E N -0.378 119.849 120.200 0.044 0.000 2.150 113 E HA -0.177 4.175 4.350 0.002 0.000 0.193 113 E C 2.208 178.849 176.600 0.068 0.000 0.985 113 E CA 1.242 57.673 56.400 0.050 0.000 0.814 113 E CB 0.074 29.802 29.700 0.046 0.000 0.752 113 E HN 0.393 nan 8.360 nan 0.000 0.466 114 V N 0.450 120.418 119.914 0.091 0.000 2.548 114 V HA -0.193 3.929 4.120 0.002 0.000 0.249 114 V C 1.921 178.074 176.094 0.098 0.000 1.055 114 V CA 1.721 64.105 62.300 0.139 0.000 1.065 114 V CB -0.616 31.299 31.823 0.154 0.000 0.681 114 V HN 0.480 nan 8.190 nan 0.000 0.462 115 Y N 3.336 123.613 120.300 -0.037 0.000 2.002 115 Y HA -0.184 4.368 4.550 0.002 0.000 0.268 115 Y C -0.059 175.801 175.900 -0.066 0.000 1.177 115 Y CA 2.870 60.934 58.100 -0.060 0.000 1.111 115 Y CB -2.135 36.277 38.460 -0.080 0.000 0.952 115 Y HN 0.342 nan 8.280 nan 0.000 0.491 116 P HA -0.202 nan 4.420 nan 0.000 0.215 116 P C 1.960 179.031 177.300 -0.381 0.000 1.153 116 P CA 2.431 65.227 63.100 -0.506 0.000 0.853 116 P CB -0.254 31.264 31.700 -0.304 0.000 0.788 117 I N 0.321 120.686 120.570 -0.341 0.000 2.142 117 I HA -0.246 3.925 4.170 0.002 0.000 0.240 117 I C 2.745 178.546 176.117 -0.526 0.000 1.078 117 I CA 1.665 62.623 61.300 -0.570 0.000 1.343 117 I CB -1.036 36.561 38.000 -0.672 0.000 1.046 117 I HN -0.077 nan 8.210 nan 0.000 0.405 118 A N 0.768 123.467 122.820 -0.202 0.000 1.883 118 A HA -0.292 4.029 4.320 0.002 0.000 0.217 118 A C 2.385 179.988 177.584 0.033 0.000 1.186 118 A CA 2.174 54.250 52.037 0.065 0.000 0.624 118 A CB -0.664 18.430 19.000 0.157 0.000 0.822 118 A HN 0.370 nan 8.150 nan 0.000 0.444 119 K N -0.390 119.947 120.400 -0.105 0.000 2.044 119 K HA -0.191 4.130 4.320 0.002 0.000 0.210 119 K C 2.162 178.716 176.600 -0.076 0.000 1.049 119 K CA 1.598 57.812 56.287 -0.122 0.000 0.927 119 K CB -0.382 31.912 32.500 -0.345 0.000 0.713 119 K HN 0.390 nan 8.250 nan 0.000 0.443 120 A N 0.746 123.478 122.820 -0.147 0.000 1.858 120 A HA -0.174 4.148 4.320 0.002 0.000 0.216 120 A C 1.915 179.536 177.584 0.062 0.000 1.190 120 A CA 1.403 53.382 52.037 -0.098 0.000 0.617 120 A CB -1.054 17.822 19.000 -0.206 0.000 0.827 120 A HN 0.561 nan 8.150 nan 0.000 0.443 121 W N -0.023 121.258 121.300 -0.031 0.000 2.321 121 W HA -0.204 4.457 4.660 0.002 0.000 0.306 121 W C 2.474 179.010 176.519 0.028 0.000 1.217 121 W CA 1.720 59.072 57.345 0.011 0.000 1.257 121 W CB -1.080 28.383 29.460 0.004 0.000 1.145 121 W HN 0.587 nan 8.180 nan 0.000 0.509 122 Q N 0.752 120.706 119.800 0.257 0.000 2.084 122 Q HA -0.234 4.107 4.340 0.002 0.000 0.202 122 Q C 2.057 178.123 176.000 0.110 0.000 0.978 122 Q CA 2.260 58.158 55.803 0.158 0.000 0.844 122 Q CB -0.512 28.302 28.738 0.126 0.000 0.898 122 Q HN 0.099 nan 8.270 nan 0.000 0.426 123 E N -0.342 119.910 120.200 0.087 0.000 2.153 123 E HA -0.142 4.209 4.350 0.002 0.000 0.194 123 E C 1.316 177.953 176.600 0.062 0.000 0.988 123 E CA 0.989 57.422 56.400 0.055 0.000 0.811 123 E CB -0.303 29.413 29.700 0.026 0.000 0.746 123 E HN 0.464 nan 8.360 nan 0.000 0.466 124 I N -0.789 119.839 120.570 0.096 0.000 3.111 124 I HA 0.143 4.314 4.170 0.002 0.000 0.272 124 I C 1.565 177.727 176.117 0.075 0.000 1.268 124 I CA 1.186 62.542 61.300 0.092 0.000 1.467 124 I CB 0.293 38.380 38.000 0.147 0.000 1.087 124 I HN 0.344 nan 8.210 nan 0.000 0.467 125 G N -0.394 108.453 108.800 0.078 0.000 2.198 125 G HA2 -0.186 3.775 3.960 0.002 0.000 0.156 125 G HA3 -0.186 3.775 3.960 0.002 0.000 0.156 125 G C 0.245 175.178 174.900 0.054 0.000 1.012 125 G CA -0.533 44.598 45.100 0.053 0.000 0.692 125 G HN 0.240 nan 8.290 nan 0.000 0.492 126 N N 0.728 119.479 118.700 0.084 0.000 2.515 126 N HA 0.416 5.157 4.740 0.002 0.000 0.279 126 N C -1.129 174.426 175.510 0.074 0.000 1.164 126 N CA -0.138 52.953 53.050 0.067 0.000 0.982 126 N CB 1.517 40.040 38.487 0.061 0.000 1.170 126 N HN 0.162 nan 8.380 nan 0.000 0.474 127 D N 1.318 121.752 120.400 0.056 0.000 2.622 127 D HA 0.131 4.773 4.640 0.002 0.000 0.262 127 D C -0.937 175.427 176.300 0.106 0.000 1.189 127 D CA -0.356 53.680 54.000 0.060 0.000 0.985 127 D CB 0.093 40.900 40.800 0.013 0.000 0.994 127 D HN 0.058 nan 8.370 nan 0.000 0.513 128 V N 2.833 122.835 119.914 0.147 0.000 2.567 128 V HA 0.662 4.783 4.120 0.002 0.000 0.289 128 V C -0.131 176.100 176.094 0.228 0.000 1.049 128 V CA -0.082 62.342 62.300 0.207 0.000 0.969 128 V CB 1.556 33.528 31.823 0.247 0.000 0.995 128 V HN 0.612 nan 8.190 nan 0.000 0.471 129 T N 2.350 117.074 114.554 0.284 0.000 2.809 129 T HA 0.594 4.946 4.350 0.002 0.000 0.284 129 T C -0.271 174.559 174.700 0.216 0.000 0.992 129 T CA -0.068 62.190 62.100 0.262 0.000 0.957 129 T CB 1.098 70.169 68.868 0.339 0.000 0.942 129 T HN 1.018 nan 8.240 nan 0.000 0.439 130 T N 1.922 116.618 114.554 0.237 0.000 2.909 130 T HA 0.667 5.018 4.350 0.002 0.000 0.286 130 T C -0.416 174.391 174.700 0.179 0.000 1.002 130 T CA -0.954 61.294 62.100 0.247 0.000 1.074 130 T CB 1.287 70.364 68.868 0.348 0.000 0.984 130 T HN 0.715 nan 8.240 nan 0.000 0.495 131 L N 2.234 123.521 121.223 0.108 0.000 2.404 131 L HA 0.437 4.779 4.340 0.002 0.000 0.272 131 L C -0.950 175.971 176.870 0.085 0.000 0.980 131 L CA -0.644 54.206 54.840 0.015 0.000 0.836 131 L CB 1.513 43.540 42.059 -0.052 0.000 1.238 131 L HN 0.990 nan 8.230 nan 0.000 0.408 132 H N 4.891 123.925 119.070 -0.061 0.000 2.551 132 H HA 0.656 5.213 4.556 0.002 0.000 0.321 132 H C -1.539 173.716 175.328 -0.122 0.000 1.028 132 H CA -0.871 55.157 56.048 -0.032 0.000 1.215 132 H CB 1.478 31.292 29.762 0.086 0.000 1.414 132 H HN 0.495 nan 8.280 nan 0.000 0.480 133 V N 5.974 125.807 119.914 -0.135 0.000 2.304 133 V HA 0.226 4.348 4.120 0.002 0.000 0.278 133 V C 0.219 175.979 176.094 -0.557 0.000 1.018 133 V CA -0.328 61.766 62.300 -0.343 0.000 0.814 133 V CB 1.153 32.807 31.823 -0.282 0.000 1.021 133 V HN 0.878 nan 8.190 nan 0.000 0.440 134 T N 3.719 117.889 114.554 -0.639 0.000 2.618 134 T HA 0.681 5.033 4.350 0.002 0.000 0.286 134 T C -1.136 173.292 174.700 -0.454 0.000 1.027 134 T CA -0.350 61.360 62.100 -0.649 0.000 1.063 134 T CB 1.141 69.758 68.868 -0.419 0.000 1.440 134 T HN 0.109 nan 8.240 nan 0.000 0.505 135 F N 2.164 122.087 119.950 -0.045 0.000 2.389 135 F HA 0.407 4.936 4.527 0.002 0.000 0.337 135 F C 1.969 177.756 175.800 -0.022 0.000 1.112 135 F CA -0.656 57.352 58.000 0.014 0.000 1.192 135 F CB 0.496 39.567 39.000 0.119 0.000 1.185 135 F HN 0.750 nan 8.300 nan 0.000 0.552 136 E N 1.512 121.832 120.200 0.200 0.000 2.113 136 E HA -0.200 4.151 4.350 0.002 0.000 0.210 136 E C -1.246 175.404 176.600 0.084 0.000 1.040 136 E CA 1.340 57.795 56.400 0.092 0.000 0.847 136 E CB -1.322 28.423 29.700 0.076 0.000 0.755 136 E HN 0.416 nan 8.360 nan 0.000 0.459 140 I N 5.923 126.649 120.570 0.260 0.000 3.006 140 I HA 0.764 4.936 4.170 0.002 0.000 0.306 140 I C 0.075 176.181 176.117 -0.018 0.000 1.250 140 I CA -0.350 61.003 61.300 0.088 0.000 0.996 140 I CB 2.051 40.084 38.000 0.055 0.000 1.261 140 I HN 0.871 nan 8.210 nan 0.000 0.442 141 L N 3.941 125.099 121.223 -0.108 0.000 4.555 141 L HA -0.275 4.066 4.340 0.002 0.000 0.431 141 L C 1.811 178.531 176.870 -0.250 0.000 1.136 141 L CA 1.706 56.390 54.840 -0.259 0.000 0.972 141 L CB -1.897 39.908 42.059 -0.424 0.000 1.999 141 L HN 0.838 nan 8.230 nan 0.000 0.900 142 K N -0.019 120.336 120.400 -0.074 0.000 2.044 142 K HA -0.272 4.050 4.320 0.002 0.000 0.210 142 K C 1.777 178.343 176.600 -0.057 0.000 1.049 142 K CA 2.112 58.407 56.287 0.013 0.000 0.927 142 K CB 0.103 32.687 32.500 0.139 0.000 0.713 142 K HN 0.418 nan 8.250 nan 0.000 0.443 143 E N 0.568 120.734 120.200 -0.056 0.000 2.072 143 E HA -0.144 4.208 4.350 0.002 0.000 0.191 143 E C 1.729 178.278 176.600 -0.085 0.000 0.985 143 E CA 1.423 57.797 56.400 -0.043 0.000 0.801 143 E CB 0.000 29.683 29.700 -0.029 0.000 0.750 143 E HN 0.283 nan 8.360 nan 0.000 0.452 144 E N 0.429 120.525 120.200 -0.173 0.000 2.013 144 E HA -0.192 4.160 4.350 0.002 0.000 0.202 144 E C 2.081 178.627 176.600 -0.090 0.000 1.018 144 E CA 1.692 57.971 56.400 -0.202 0.000 0.834 144 E CB -0.547 28.824 29.700 -0.548 0.000 0.770 144 E HN 0.448 nan 8.360 nan 0.000 0.459 145 L N -1.030 120.068 121.223 -0.207 0.000 2.551 145 L HA 0.117 4.459 4.340 0.002 0.000 0.228 145 L C 1.688 178.539 176.870 -0.031 0.000 1.153 145 L CA 1.233 56.070 54.840 -0.005 0.000 0.851 145 L CB -0.269 41.763 42.059 -0.046 0.000 0.959 145 L HN 0.064 nan 8.230 nan 0.000 0.451 146 E N 1.110 121.272 120.200 -0.062 0.000 2.204 146 E HA -0.192 4.160 4.350 0.002 0.000 0.194 146 E C 1.902 178.544 176.600 0.069 0.000 0.989 146 E CA 0.889 57.325 56.400 0.060 0.000 0.824 146 E CB 0.195 29.942 29.700 0.079 0.000 0.756 146 E HN 0.520 nan 8.360 nan 0.000 0.477 147 K N -0.415 120.017 120.400 0.054 0.000 2.352 147 K HA 0.117 4.439 4.320 0.002 0.000 0.194 147 K C 1.640 178.285 176.600 0.075 0.000 1.038 147 K CA 0.559 56.882 56.287 0.060 0.000 1.023 147 K CB 0.358 32.888 32.500 0.050 0.000 0.840 147 K HN 0.007 nan 8.250 nan 0.000 0.519 148 A N 0.987 123.867 122.820 0.099 0.000 1.984 148 A HA 0.115 4.436 4.320 0.002 0.000 0.214 148 A C 0.942 178.583 177.584 0.095 0.000 1.173 148 A CA 0.623 52.721 52.037 0.102 0.000 0.673 148 A CB 0.042 19.134 19.000 0.152 0.000 0.830 148 A HN 0.151 nan 8.150 nan 0.000 0.453 149 V N -4.329 115.652 119.914 0.112 0.000 3.158 149 V HA 0.605 4.726 4.120 0.002 0.000 0.315 149 V C 1.245 177.408 176.094 0.115 0.000 1.148 149 V CA 0.215 62.589 62.300 0.124 0.000 1.042 149 V CB 0.792 32.711 31.823 0.160 0.000 1.101 149 V HN 0.322 nan 8.190 nan 0.000 0.448 150 T N -0.327 114.294 114.554 0.113 0.000 2.708 150 T HA -0.053 4.299 4.350 0.002 0.000 0.266 150 T C 0.896 175.658 174.700 0.103 0.000 1.037 150 T CA 1.657 63.813 62.100 0.093 0.000 1.146 150 T CB -0.228 68.686 68.868 0.076 0.000 0.865 150 T HN 0.875 nan 8.240 nan 0.000 0.435 151 R N 0.155 120.736 120.500 0.135 0.000 2.533 151 R HA 0.394 4.735 4.340 0.002 0.000 0.288 151 R C -2.072 174.344 176.300 0.193 0.000 1.039 151 R CA -0.737 55.447 56.100 0.139 0.000 0.909 151 R CB 1.098 31.467 30.300 0.114 0.000 1.195 151 R HN 0.487 nan 8.270 nan 0.000 0.438 152 H N 5.187 124.306 119.070 0.081 0.000 2.638 152 H HA 0.404 4.961 4.556 0.002 0.000 0.317 152 H C -0.956 174.412 175.328 0.066 0.000 1.006 152 H CA -0.420 55.676 56.048 0.080 0.000 1.222 152 H CB 0.628 30.435 29.762 0.075 0.000 1.419 152 H HN 0.493 nan 8.280 nan 0.000 0.489 153 I N 6.110 126.463 120.570 -0.361 0.000 2.336 153 I HA 0.256 4.428 4.170 0.002 0.000 0.292 153 I C -0.533 175.330 176.117 -0.424 0.000 0.991 153 I CA -0.999 60.120 61.300 -0.302 0.000 1.227 153 I CB 1.575 39.501 38.000 -0.123 0.000 1.366 153 I HN 0.324 nan 8.210 nan 0.000 0.466 154 V N 6.148 125.875 119.914 -0.312 0.000 2.384 154 V HA 0.311 4.432 4.120 0.002 0.000 0.287 154 V C -0.111 175.890 176.094 -0.154 0.000 1.020 154 V CA -0.601 61.571 62.300 -0.213 0.000 0.850 154 V CB 1.614 33.365 31.823 -0.120 0.000 0.987 154 V HN 0.600 nan 8.190 nan 0.000 0.436 155 E N 6.335 126.432 120.200 -0.171 0.000 2.376 155 E HA 0.297 4.648 4.350 0.002 0.000 0.236 155 E C -2.622 173.871 176.600 -0.177 0.000 0.962 155 E CA -1.846 54.464 56.400 -0.149 0.000 0.768 155 E CB 1.682 31.296 29.700 -0.143 0.000 1.236 155 E HN 0.453 nan 8.360 nan 0.000 0.431 156 P HA 0.109 nan 4.420 nan 0.000 0.276 156 P C 0.044 177.311 177.300 -0.056 0.000 1.253 156 P CA -0.238 62.797 63.100 -0.109 0.000 0.766 156 P CB 1.228 32.893 31.700 -0.058 0.000 0.845 157 V N 6.957 126.846 119.914 -0.042 0.000 2.481 157 V HA 0.282 4.404 4.120 0.002 0.000 0.286 157 V C -1.775 174.443 176.094 0.207 0.000 1.042 157 V CA -2.206 60.119 62.300 0.042 0.000 0.928 157 V CB 1.414 33.219 31.823 -0.030 0.000 0.986 157 V HN 0.550 nan 8.190 nan 0.000 0.462 158 P HA 0.044 nan 4.420 nan 0.000 0.267 158 P C -0.778 176.634 177.300 0.187 0.000 1.209 158 P CA -0.023 63.161 63.100 0.140 0.000 0.763 158 P CB 0.846 32.591 31.700 0.075 0.000 0.816 159 L N 4.913 126.177 121.223 0.069 0.000 2.259 159 L HA 0.295 4.637 4.340 0.002 0.000 0.288 159 L C -0.075 176.699 176.870 -0.160 0.000 1.051 159 L CA -0.234 54.449 54.840 -0.260 0.000 0.824 159 L CB -0.260 41.506 42.059 -0.489 0.000 1.206 159 L HN 0.453 nan 8.230 nan 0.000 0.429 160 N N 7.503 126.133 118.700 -0.118 0.000 2.645 160 N HA 0.281 5.022 4.740 0.002 0.000 0.233 160 N C -1.670 173.800 175.510 -0.066 0.000 1.058 160 N CA -1.493 51.522 53.050 -0.059 0.000 0.942 160 N CB 1.029 39.509 38.487 -0.013 0.000 1.210 160 N HN 0.449 nan 8.380 nan 0.000 0.512 161 P HA -0.087 nan 4.420 nan 0.000 0.236 161 P C -0.575 176.703 177.300 -0.036 0.000 1.172 161 P CA 0.974 64.032 63.100 -0.070 0.000 0.759 161 P CB -0.064 31.590 31.700 -0.076 0.000 0.843 162 N N -0.988 117.698 118.700 -0.022 0.000 2.238 162 N HA 0.113 4.854 4.740 0.002 0.000 0.222 162 N C 0.210 175.721 175.510 0.002 0.000 1.133 162 N CA -0.251 52.793 53.050 -0.010 0.000 0.854 162 N CB 0.297 38.778 38.487 -0.010 0.000 1.041 162 N HN 0.239 nan 8.380 nan 0.000 0.510 163 Q N 0.863 120.670 119.800 0.011 0.000 2.413 163 Q HA 0.162 4.503 4.340 0.002 0.000 0.276 163 Q C -1.135 174.895 176.000 0.051 0.000 1.099 163 Q CA -1.078 54.740 55.803 0.026 0.000 0.814 163 Q CB 1.927 30.681 28.738 0.027 0.000 1.379 163 Q HN 0.255 nan 8.270 nan 0.000 0.436 164 D N 0.477 120.910 120.400 0.055 0.000 2.378 164 D HA -0.096 4.545 4.640 0.002 0.000 0.238 164 D C 0.427 176.819 176.300 0.153 0.000 1.180 164 D CA -0.124 53.930 54.000 0.089 0.000 0.895 164 D CB 0.715 41.555 40.800 0.066 0.000 1.192 164 D HN 0.472 nan 8.370 nan 0.000 0.438 165 F N 0.765 120.715 119.950 -0.001 0.000 2.269 165 F HA -0.139 4.390 4.527 0.002 0.000 0.301 165 F C 2.053 177.887 175.800 0.057 0.000 1.082 165 F CA 0.477 58.490 58.000 0.021 0.000 1.360 165 F CB -0.483 38.524 39.000 0.011 0.000 1.041 165 F HN 0.348 nan 8.300 nan 0.000 0.512 166 L N 0.472 121.703 121.223 0.013 0.000 2.081 166 L HA -0.147 4.195 4.340 0.002 0.000 0.212 166 L C 2.288 179.109 176.870 -0.081 0.000 1.080 166 L CA 2.107 56.907 54.840 -0.067 0.000 0.754 166 L CB -1.453 40.603 42.059 -0.005 0.000 0.893 166 L HN 0.125 nan 8.230 nan 0.000 0.433 167 A N -0.635 122.167 122.820 -0.029 0.000 1.832 167 A HA -0.075 4.246 4.320 0.002 0.000 0.214 167 A C 1.383 178.965 177.584 -0.003 0.000 1.204 167 A CA 0.822 52.854 52.037 -0.008 0.000 0.606 167 A CB -0.764 18.247 19.000 0.018 0.000 0.849 167 A HN 0.582 nan 8.150 nan 0.000 0.445 171 N N 1.225 119.930 118.700 0.007 0.000 2.043 171 N HA -0.143 4.598 4.740 0.002 0.000 0.193 171 N C 1.734 177.214 175.510 -0.051 0.000 1.037 171 N CA 2.092 55.147 53.050 0.009 0.000 0.851 171 N CB -0.453 38.080 38.487 0.077 0.000 1.027 171 N HN 0.090 nan 8.380 nan 0.000 0.422 172 V N 1.601 121.453 119.914 -0.103 0.000 2.287 172 V HA -0.231 3.891 4.120 0.002 0.000 0.248 172 V C 2.390 178.386 176.094 -0.163 0.000 1.053 172 V CA 1.659 63.818 62.300 -0.235 0.000 1.027 172 V CB -0.797 30.784 31.823 -0.403 0.000 0.646 172 V HN 0.269 nan 8.190 nan 0.000 0.447 173 S N -0.771 114.873 115.700 -0.093 0.000 2.365 173 S HA -0.315 4.157 4.470 0.002 0.000 0.221 173 S C 2.008 176.571 174.600 -0.062 0.000 1.037 173 S CA 1.669 59.832 58.200 -0.062 0.000 1.060 173 S CB -0.496 62.683 63.200 -0.036 0.000 0.974 173 S HN 0.535 nan 8.310 nan 0.000 0.427 174 Q N 0.723 120.494 119.800 -0.049 0.000 2.029 174 Q HA -0.191 4.150 4.340 0.002 0.000 0.209 174 Q C 2.428 178.396 176.000 -0.053 0.000 0.999 174 Q CA 1.785 57.564 55.803 -0.040 0.000 0.857 174 Q CB -0.509 28.213 28.738 -0.027 0.000 0.926 174 Q HN 0.310 nan 8.270 nan 0.000 0.415 175 R N 0.534 120.991 120.500 -0.071 0.000 2.096 175 R HA -0.159 4.183 4.340 0.002 0.000 0.240 175 R C 2.228 178.471 176.300 -0.095 0.000 1.139 175 R CA 1.256 57.305 56.100 -0.084 0.000 0.952 175 R CB -1.021 29.213 30.300 -0.110 0.000 0.854 175 R HN 0.253 nan 8.270 nan 0.000 0.436 176 L N 1.109 122.263 121.223 -0.115 0.000 2.013 176 L HA -0.195 4.147 4.340 0.002 0.000 0.212 176 L C 1.842 178.660 176.870 -0.088 0.000 1.073 176 L CA 2.029 56.800 54.840 -0.115 0.000 0.753 176 L CB -0.525 41.461 42.059 -0.122 0.000 0.890 176 L HN 0.217 nan 8.230 nan 0.000 0.432 177 K N -0.901 119.461 120.400 -0.064 0.000 2.097 177 K HA -0.185 4.136 4.320 0.002 0.000 0.206 177 K C 1.986 178.560 176.600 -0.043 0.000 1.049 177 K CA 1.538 57.799 56.287 -0.043 0.000 0.933 177 K CB -0.138 32.349 32.500 -0.021 0.000 0.717 177 K HN 0.465 nan 8.250 nan 0.000 0.442 178 E N 0.806 120.978 120.200 -0.046 0.000 2.007 178 E HA -0.165 4.186 4.350 0.002 0.000 0.194 178 E C 2.116 178.684 176.600 -0.054 0.000 0.999 178 E CA 1.008 57.384 56.400 -0.040 0.000 0.811 178 E CB 0.123 29.800 29.700 -0.039 0.000 0.762 178 E HN 0.014 nan 8.360 nan 0.000 0.450 179 K N 0.706 121.064 120.400 -0.070 0.000 2.063 179 K HA -0.122 4.200 4.320 0.002 0.000 0.208 179 K C 2.107 178.645 176.600 -0.103 0.000 1.048 179 K CA 0.746 56.986 56.287 -0.078 0.000 0.928 179 K CB -0.535 31.912 32.500 -0.089 0.000 0.713 179 K HN 0.036 nan 8.250 nan 0.000 0.442 180 V N 1.029 120.867 119.914 -0.127 0.000 2.343 180 V HA -0.255 3.867 4.120 0.002 0.000 0.247 180 V C 2.609 178.582 176.094 -0.201 0.000 1.051 180 V CA 2.085 64.275 62.300 -0.184 0.000 1.036 180 V CB -0.445 31.278 31.823 -0.168 0.000 0.654 180 V HN 0.316 nan 8.190 nan 0.000 0.451 181 R N 0.804 121.225 120.500 -0.132 0.000 2.070 181 R HA -0.190 4.151 4.340 0.002 0.000 0.233 181 R C 2.312 178.531 176.300 -0.134 0.000 1.137 181 R CA 2.242 58.268 56.100 -0.124 0.000 0.945 181 R CB -0.752 29.541 30.300 -0.012 0.000 0.845 181 R HN 0.581 nan 8.270 nan 0.000 0.430 182 E N -0.318 119.838 120.200 -0.073 0.000 2.130 182 E HA -0.217 4.135 4.350 0.002 0.000 0.196 182 E C 1.590 178.175 176.600 -0.025 0.000 0.998 182 E CA 1.453 57.830 56.400 -0.039 0.000 0.806 182 E CB 0.002 29.686 29.700 -0.025 0.000 0.738 182 E HN 0.285 nan 8.360 nan 0.000 0.459 183 L N 0.161 121.363 121.223 -0.035 0.000 2.068 183 L HA -0.116 4.225 4.340 0.002 0.000 0.204 183 L C 2.294 179.278 176.870 0.190 0.000 1.076 183 L CA 1.068 55.963 54.840 0.091 0.000 0.753 183 L CB -0.688 41.377 42.059 0.011 0.000 0.910 183 L HN 0.194 nan 8.230 nan 0.000 0.439 184 L N -0.706 120.444 121.223 -0.122 0.000 2.362 184 L HA -0.105 4.236 4.340 0.002 0.000 0.219 184 L C 2.403 179.066 176.870 -0.345 0.000 1.134 184 L CA 1.204 55.890 54.840 -0.258 0.000 0.807 184 L CB -0.664 40.908 42.059 -0.812 0.000 0.927 184 L HN 0.292 nan 8.230 nan 0.000 0.447 185 E N -1.526 118.534 120.200 -0.233 0.000 2.086 185 E HA -0.097 4.254 4.350 0.002 0.000 0.190 185 E C 2.197 178.811 176.600 0.022 0.000 0.975 185 E CA 1.058 57.426 56.400 -0.054 0.000 0.813 185 E CB 0.046 29.747 29.700 0.001 0.000 0.768 185 E HN 0.407 nan 8.360 nan 0.000 0.457 186 S N 0.710 116.425 115.700 0.025 0.000 2.311 186 S HA -0.087 4.384 4.470 0.002 0.000 0.209 186 S C 0.883 175.478 174.600 -0.009 0.000 1.029 186 S CA 0.617 58.829 58.200 0.020 0.000 0.968 186 S CB -0.104 63.112 63.200 0.026 0.000 0.946 186 S HN 0.246 nan 8.310 nan 0.000 0.450 187 E N 1.377 121.559 120.200 -0.030 0.000 2.254 187 E HA 0.346 4.697 4.350 0.002 0.000 0.261 187 E C -0.999 175.419 176.600 -0.304 0.000 1.051 187 E CA -0.938 55.334 56.400 -0.214 0.000 0.902 187 E CB 0.391 29.852 29.700 -0.398 0.000 1.168 187 E HN 0.560 nan 8.360 nan 0.000 0.423 188 D N 0.213 120.361 120.400 -0.421 0.000 2.253 188 D HA 0.247 4.888 4.640 0.002 0.000 0.249 188 D C -1.106 174.841 176.300 -0.589 0.000 1.049 188 D CA -0.448 53.376 54.000 -0.294 0.000 0.929 188 D CB 0.581 41.287 40.800 -0.157 0.000 1.176 188 D HN 0.468 nan 8.370 nan 0.000 0.437 189 W N -0.230 121.052 121.300 -0.030 0.000 3.138 189 W HA 0.275 4.936 4.660 0.002 0.000 0.331 189 W C 0.335 176.838 176.519 -0.027 0.000 1.166 189 W CA -0.688 56.635 57.345 -0.037 0.000 1.212 189 W CB 1.873 31.300 29.460 -0.056 0.000 1.399 189 W HN 0.209 nan 8.180 nan 0.000 0.514 190 D N 0.891 121.417 120.400 0.209 0.000 2.277 190 D HA 0.114 4.755 4.640 0.002 0.000 0.209 190 D C -0.217 176.144 176.300 0.101 0.000 0.970 190 D CA 0.914 54.989 54.000 0.125 0.000 0.874 190 D CB 0.928 41.785 40.800 0.095 0.000 0.982 190 D HN 0.172 nan 8.370 nan 0.000 0.504 191 L N -0.238 121.027 121.223 0.070 0.000 2.540 191 L HA 0.510 4.851 4.340 0.002 0.000 0.256 191 L C -1.998 174.813 176.870 -0.098 0.000 1.001 191 L CA -0.887 53.911 54.840 -0.071 0.000 0.843 191 L CB 2.430 44.306 42.059 -0.305 0.000 1.436 191 L HN -0.263 nan 8.230 nan 0.000 0.410 192 V N 3.818 123.665 119.914 -0.112 0.000 2.686 192 V HA 0.693 4.814 4.120 0.002 0.000 0.306 192 V C -1.517 174.604 176.094 0.045 0.000 1.065 192 V CA -0.304 61.937 62.300 -0.098 0.000 0.894 192 V CB 1.680 33.393 31.823 -0.184 0.000 1.004 192 V HN 0.854 nan 8.190 nan 0.000 0.424 196 G N 6.147 114.918 108.800 -0.047 0.000 2.490 196 G HA2 0.688 4.650 3.960 0.002 0.000 0.308 196 G HA3 0.688 4.650 3.960 0.002 0.000 0.308 196 G C -3.398 171.527 174.900 0.042 0.000 1.286 196 G CA -0.270 44.852 45.100 0.037 0.000 0.825 196 G HN 0.664 nan 8.290 nan 0.000 0.479 197 P HA 0.102 nan 4.420 nan 0.000 0.266 197 P C 1.219 178.530 177.300 0.019 0.000 1.195 197 P CA -0.057 63.069 63.100 0.044 0.000 0.768 197 P CB 1.689 33.421 31.700 0.053 0.000 0.838 198 V N 3.812 123.727 119.914 0.002 0.000 2.332 198 V HA -0.199 3.922 4.120 0.002 0.000 0.248 198 V C 2.392 178.479 176.094 -0.013 0.000 1.055 198 V CA 2.885 65.178 62.300 -0.013 0.000 1.038 198 V CB -1.440 30.371 31.823 -0.020 0.000 0.651 198 V HN 0.798 nan 8.190 nan 0.000 0.450 199 G N -0.941 107.855 108.800 -0.006 0.000 2.440 199 G HA2 -0.275 3.686 3.960 0.002 0.000 0.218 199 G HA3 -0.275 3.686 3.960 0.002 0.000 0.218 199 G C 1.377 176.278 174.900 0.001 0.000 1.154 199 G CA 1.008 46.104 45.100 -0.006 0.000 0.767 199 G HN 0.572 nan 8.290 nan 0.000 0.552 200 D N 0.189 120.597 120.400 0.014 0.000 2.224 200 D HA -0.054 4.587 4.640 0.002 0.000 0.205 200 D C 2.649 178.955 176.300 0.010 0.000 0.965 200 D CA 0.606 54.615 54.000 0.015 0.000 0.852 200 D CB -0.035 40.787 40.800 0.036 0.000 0.947 200 D HN 0.432 nan 8.370 nan 0.000 0.494 201 Q N 0.507 120.311 119.800 0.006 0.000 2.167 201 Q HA -0.087 4.255 4.340 0.002 0.000 0.202 201 Q C 2.010 178.036 176.000 0.044 0.000 0.970 201 Q CA 0.753 56.563 55.803 0.013 0.000 0.855 201 Q CB 0.130 28.862 28.738 -0.010 0.000 0.911 201 Q HN 0.253 nan 8.270 nan 0.000 0.438 202 K N 0.776 121.180 120.400 0.007 0.000 2.001 202 K HA -0.156 4.165 4.320 0.002 0.000 0.208 202 K C 2.172 178.817 176.600 0.074 0.000 1.048 202 K CA 1.149 57.438 56.287 0.003 0.000 0.932 202 K CB -0.036 32.447 32.500 -0.029 0.000 0.715 202 K HN 0.229 nan 8.250 nan 0.000 0.437 203 Q N 0.469 120.296 119.800 0.046 0.000 2.014 203 Q HA -0.185 4.157 4.340 0.002 0.000 0.207 203 Q C 2.253 178.293 176.000 0.067 0.000 0.993 203 Q CA 1.783 57.614 55.803 0.047 0.000 0.850 203 Q CB -0.321 28.427 28.738 0.017 0.000 0.916 203 Q HN 0.101 nan 8.270 nan 0.000 0.417 204 V N 0.787 120.732 119.914 0.051 0.000 2.282 204 V HA -0.280 3.841 4.120 0.002 0.000 0.249 204 V C 1.987 178.124 176.094 0.072 0.000 1.057 204 V CA 2.040 64.358 62.300 0.030 0.000 1.032 204 V CB -0.702 31.115 31.823 -0.011 0.000 0.645 204 V HN 0.326 nan 8.190 nan 0.000 0.447 205 F N 1.300 121.232 119.950 -0.029 0.000 2.063 205 F HA -0.242 4.286 4.527 0.002 0.000 0.298 205 F C 2.533 178.334 175.800 0.002 0.000 1.109 205 F CA 2.234 60.224 58.000 -0.015 0.000 1.212 205 F CB -0.324 38.668 39.000 -0.014 0.000 0.973 205 F HN 0.139 nan 8.300 nan 0.000 0.480 206 E N 0.103 120.502 120.200 0.332 0.000 2.171 206 E HA -0.174 4.178 4.350 0.002 0.000 0.197 206 E C 2.464 179.107 176.600 0.072 0.000 0.997 206 E CA 1.403 57.927 56.400 0.206 0.000 0.810 206 E CB -0.740 29.051 29.700 0.152 0.000 0.738 206 E HN 0.390 nan 8.360 nan 0.000 0.467 207 V N 0.420 120.369 119.914 0.057 0.000 2.346 207 V HA -0.175 3.946 4.120 0.002 0.000 0.244 207 V C 2.546 178.693 176.094 0.090 0.000 1.037 207 V CA 1.078 63.422 62.300 0.073 0.000 1.029 207 V CB -0.470 31.389 31.823 0.060 0.000 0.663 207 V HN 0.047 nan 8.190 nan 0.000 0.454 208 V N 0.144 120.045 119.914 -0.022 0.000 2.282 208 V HA -0.341 3.781 4.120 0.002 0.000 0.249 208 V C 2.377 178.424 176.094 -0.078 0.000 1.057 208 V CA 2.420 64.680 62.300 -0.066 0.000 1.032 208 V CB -0.769 30.924 31.823 -0.216 0.000 0.645 208 V HN 0.519 nan 8.190 nan 0.000 0.447 209 K N -0.177 120.074 120.400 -0.247 0.000 2.442 209 K HA -0.261 4.060 4.320 0.002 0.000 0.199 209 K C 2.009 178.550 176.600 -0.100 0.000 1.044 209 K CA 1.395 57.545 56.287 -0.228 0.000 0.941 209 K CB -0.036 32.306 32.500 -0.264 0.000 0.759 209 K HN 0.497 nan 8.250 nan 0.000 0.472 210 E N -0.345 119.814 120.200 -0.069 0.000 2.208 210 E HA -0.140 4.211 4.350 0.002 0.000 0.193 210 E C 0.089 176.469 176.600 -0.367 0.000 0.988 210 E CA 1.188 57.462 56.400 -0.210 0.000 0.828 210 E CB 0.036 29.576 29.700 -0.266 0.000 0.763 210 E HN 0.368 nan 8.360 nan 0.000 0.478 211 Y N -0.414 119.859 120.300 -0.045 0.000 2.746 211 Y HA 0.385 4.936 4.550 0.002 0.000 0.312 211 Y C 1.256 177.148 175.900 -0.013 0.000 1.117 211 Y CA -0.138 57.954 58.100 -0.015 0.000 1.324 211 Y CB 0.462 38.927 38.460 0.009 0.000 1.173 211 Y HN 0.109 nan 8.280 nan 0.000 0.529 212 G N 0.963 109.786 108.800 0.037 0.000 2.402 212 G HA2 -0.286 3.675 3.960 0.002 0.000 0.300 212 G HA3 -0.286 3.675 3.960 0.002 0.000 0.300 212 G C -0.051 174.873 174.900 0.040 0.000 0.987 212 G CA 0.776 45.889 45.100 0.023 0.000 0.881 212 G HN 0.411 nan 8.290 nan 0.000 0.512 213 V N 0.909 120.846 119.914 0.039 0.000 2.459 213 V HA 0.767 4.889 4.120 0.002 0.000 0.295 213 V C -1.056 175.020 176.094 -0.031 0.000 1.029 213 V CA -1.781 60.539 62.300 0.034 0.000 0.874 213 V CB 1.704 33.569 31.823 0.070 0.000 0.985 213 V HN 0.226 nan 8.190 nan 0.000 0.438 217 V N 2.489 122.524 119.914 0.202 0.000 3.102 217 V HA 0.350 4.472 4.120 0.002 0.000 0.312 217 V C -0.384 175.780 176.094 0.118 0.000 1.135 217 V CA -0.833 61.499 62.300 0.055 0.000 1.022 217 V CB 1.974 33.815 31.823 0.030 0.000 1.056 217 V HN 0.936 nan 8.190 nan 0.000 0.436 218 D N 1.846 122.258 120.400 0.021 0.000 2.390 218 D HA 0.316 4.958 4.640 0.002 0.000 0.236 218 D C -0.662 175.681 176.300 0.072 0.000 1.189 218 D CA 0.217 54.269 54.000 0.086 0.000 0.887 218 D CB 1.396 42.208 40.800 0.020 0.000 1.198 218 D HN 0.233 nan 8.370 nan 0.000 0.444 219 L N 0.000 121.269 121.223 0.077 0.000 2.949 219 L HA 0.000 4.341 4.340 0.002 0.000 0.249 219 L CA 0.000 54.872 54.840 0.053 0.000 0.813 219 L CB 0.000 42.095 42.059 0.060 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502