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 3lyu_1_C DATA FIRST_RESID 88 DATA SEQUENCE GPLGTPVPXE KFGKILAIGA YTGIVEVYPI AKAWQEIGND VTTLHVTFEP DATA SEQUENCE XVILKEELEK AVTRHIVEPV PLNPNQDFLA NXKNVSQRLK EKVRELLESE DATA SEQUENCE DWDLVFXVGP VGDQKQVFEV VKEYGVPXLE 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 3.960 3.960 0.000 0.000 0.244 88 G C 0.000 174.900 174.900 -0.000 0.000 0.946 88 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 89 P HA 0.579 nan 4.420 nan 0.000 0.276 89 P C -0.605 176.696 177.300 0.000 0.000 1.230 89 P CA -0.163 62.938 63.100 0.002 0.000 0.776 89 P CB 1.373 33.075 31.700 0.003 0.000 0.888 90 L N 0.777 122.001 121.223 0.000 0.000 2.257 90 L HA 0.606 4.947 4.340 0.000 0.000 0.257 90 L C 1.052 177.920 176.870 -0.002 0.000 1.033 90 L CA -1.347 53.490 54.840 -0.004 0.000 0.835 90 L CB 1.551 43.605 42.059 -0.008 0.000 1.398 90 L HN 0.490 nan 8.230 nan 0.000 0.429 91 G N -0.368 108.426 108.800 -0.010 0.000 2.594 91 G HA2 0.208 4.168 3.960 0.000 0.000 0.243 91 G HA3 0.208 4.168 3.960 0.000 0.000 0.243 91 G C -0.189 174.710 174.900 -0.002 0.000 1.229 91 G CA -0.241 44.854 45.100 -0.008 0.000 0.843 91 G HN 0.495 nan 8.290 nan 0.000 0.578 92 T N 3.519 118.088 114.554 0.025 0.000 2.778 92 T HA 0.179 4.529 4.350 0.000 0.000 0.282 92 T C -1.628 173.072 174.700 0.000 0.000 0.983 92 T CA -0.152 61.979 62.100 0.051 0.000 1.193 92 T CB 0.495 69.457 68.868 0.156 0.000 0.938 92 T HN 0.423 nan 8.240 nan 0.000 0.523 93 P HA 0.269 nan 4.420 nan 0.000 0.266 93 P C -0.673 176.618 177.300 -0.014 0.000 1.215 93 P CA -0.169 62.923 63.100 -0.013 0.000 0.763 93 P CB 0.815 32.520 31.700 0.009 0.000 0.806 94 V N 5.438 125.313 119.914 -0.064 0.000 2.962 94 V HA 0.526 4.646 4.120 0.000 0.000 0.313 94 V C -1.899 174.226 176.094 0.052 0.000 1.099 94 V CA -1.750 60.520 62.300 -0.049 0.000 0.971 94 V CB 1.872 33.507 31.823 -0.313 0.000 1.028 94 V HN 0.634 nan 8.190 nan 0.000 0.430 98 K N 1.315 121.519 120.400 -0.327 0.000 2.250 98 K HA 0.284 4.604 4.320 0.000 0.000 0.280 98 K C -0.284 176.132 176.600 -0.306 0.000 1.098 98 K CA -0.081 56.089 56.287 -0.195 0.000 0.916 98 K CB 0.229 32.662 32.500 -0.112 0.000 1.209 98 K HN 0.310 nan 8.250 nan 0.000 0.461 99 F N 0.773 120.619 119.950 -0.174 0.000 2.698 99 F HA 0.106 4.633 4.527 0.000 0.000 0.295 99 F C 1.649 177.382 175.800 -0.111 0.000 1.124 99 F CA 0.429 58.335 58.000 -0.157 0.000 1.426 99 F CB 0.477 39.328 39.000 -0.248 0.000 1.120 99 F HN 0.842 nan 8.300 nan 0.000 0.583 100 G N 0.268 109.106 108.800 0.063 0.000 2.952 100 G HA2 -0.226 3.735 3.960 0.000 0.000 0.226 100 G HA3 -0.226 3.735 3.960 0.000 0.000 0.226 100 G C -0.330 174.585 174.900 0.025 0.000 1.462 100 G CA -0.467 44.648 45.100 0.025 0.000 1.157 100 G HN 0.142 nan 8.290 nan 0.000 0.544 101 K N 1.165 121.582 120.400 0.027 0.000 2.253 101 K HA 0.676 4.996 4.320 0.000 0.000 0.277 101 K C -0.431 176.285 176.600 0.193 0.000 1.053 101 K CA -0.485 55.831 56.287 0.049 0.000 0.892 101 K CB 0.267 32.702 32.500 -0.108 0.000 1.102 101 K HN 0.391 nan 8.250 nan 0.000 0.469 102 I N 4.904 125.598 120.570 0.206 0.000 2.441 102 I HA 0.234 4.404 4.170 0.000 0.000 0.295 102 I C -0.817 175.467 176.117 0.279 0.000 0.994 102 I CA -1.281 60.108 61.300 0.148 0.000 1.144 102 I CB 1.683 39.589 38.000 -0.157 0.000 1.314 102 I HN 0.446 nan 8.210 nan 0.000 0.445 103 L N 6.837 128.093 121.223 0.056 0.000 2.283 103 L HA 0.628 4.968 4.340 0.000 0.000 0.281 103 L C -0.035 176.818 176.870 -0.028 0.000 1.033 103 L CA -0.263 54.438 54.840 -0.232 0.000 0.848 103 L CB 0.658 42.171 42.059 -0.910 0.000 1.226 103 L HN 0.661 nan 8.230 nan 0.000 0.429 104 A N 6.901 129.803 122.820 0.137 0.000 2.260 104 A HA 0.648 4.969 4.320 0.000 0.000 0.312 104 A C -0.263 177.405 177.584 0.141 0.000 1.321 104 A CA -0.394 51.813 52.037 0.283 0.000 0.928 104 A CB -0.233 19.026 19.000 0.433 0.000 1.158 104 A HN 0.709 nan 8.150 nan 0.000 0.542 105 I N 2.153 122.750 120.570 0.044 0.000 2.392 105 I HA 0.565 4.735 4.170 0.000 0.000 0.295 105 I C 0.768 176.867 176.117 -0.029 0.000 0.985 105 I CA -0.369 60.918 61.300 -0.022 0.000 1.221 105 I CB 2.160 40.101 38.000 -0.097 0.000 1.366 105 I HN 0.651 nan 8.210 nan 0.000 0.467 106 G N 4.331 113.142 108.800 0.019 0.000 2.737 106 G HA2 0.666 4.627 3.960 0.000 0.000 0.290 106 G HA3 0.666 4.627 3.960 0.000 0.000 0.290 106 G C -0.998 173.962 174.900 0.100 0.000 1.482 106 G CA -0.411 44.703 45.100 0.024 0.000 1.017 106 G HN 0.762 nan 8.290 nan 0.000 0.529 107 A N 2.558 125.408 122.820 0.050 0.000 2.301 107 A HA 0.846 5.166 4.320 0.000 0.000 0.312 107 A C 0.336 178.009 177.584 0.149 0.000 1.182 107 A CA -0.377 51.654 52.037 -0.010 0.000 0.826 107 A CB 0.238 19.215 19.000 -0.037 0.000 1.134 107 A HN 1.206 nan 8.150 nan 0.000 0.501 108 Y N 0.025 120.379 120.300 0.090 0.000 2.887 108 Y HA -0.421 4.129 4.550 0.000 0.000 0.467 108 Y C 2.454 178.497 175.900 0.238 0.000 1.191 108 Y CA 2.231 60.406 58.100 0.124 0.000 2.539 108 Y CB -1.293 37.209 38.460 0.070 0.000 1.225 108 Y HN 0.942 nan 8.280 nan 0.000 0.630 109 T N -0.956 113.800 114.554 0.336 0.000 3.160 109 T HA 0.145 4.496 4.350 0.000 0.000 0.257 109 T C 1.664 176.424 174.700 0.100 0.000 1.147 109 T CA 0.806 63.013 62.100 0.178 0.000 1.064 109 T CB -0.713 68.230 68.868 0.125 0.000 0.949 109 T HN 0.852 nan 8.240 nan 0.000 0.526 110 G N 1.406 110.280 108.800 0.123 0.000 2.498 110 G HA2 -0.092 3.868 3.960 0.000 0.000 0.219 110 G HA3 -0.092 3.868 3.960 0.000 0.000 0.219 110 G C 1.250 176.153 174.900 0.005 0.000 1.119 110 G CA 0.556 45.691 45.100 0.059 0.000 0.766 110 G HN 0.539 nan 8.290 nan 0.000 0.552 111 I N 0.804 121.329 120.570 -0.075 0.000 2.493 111 I HA -0.095 4.076 4.170 0.000 0.000 0.254 111 I C 2.658 178.716 176.117 -0.098 0.000 1.160 111 I CA 0.622 61.801 61.300 -0.200 0.000 1.445 111 I CB 0.014 37.565 38.000 -0.749 0.000 1.086 111 I HN 0.048 nan 8.210 nan 0.000 0.433 112 V N 0.250 120.128 119.914 -0.060 0.000 2.332 112 V HA -0.316 3.804 4.120 0.000 0.000 0.248 112 V C 2.453 178.587 176.094 0.066 0.000 1.055 112 V CA 2.285 64.587 62.300 0.003 0.000 1.038 112 V CB -0.849 30.980 31.823 0.010 0.000 0.651 112 V HN 0.533 nan 8.190 nan 0.000 0.450 113 E N -0.092 120.137 120.200 0.048 0.000 2.076 113 E HA -0.157 4.193 4.350 0.000 0.000 0.190 113 E C 2.223 178.865 176.600 0.070 0.000 0.979 113 E CA 1.247 57.679 56.400 0.053 0.000 0.807 113 E CB 0.053 29.784 29.700 0.051 0.000 0.761 113 E HN 0.419 nan 8.360 nan 0.000 0.454 114 V N 0.640 120.616 119.914 0.104 0.000 2.626 114 V HA -0.208 3.913 4.120 0.000 0.000 0.252 114 V C 1.941 178.095 176.094 0.099 0.000 1.067 114 V CA 1.772 64.166 62.300 0.157 0.000 1.081 114 V CB -0.701 31.246 31.823 0.206 0.000 0.686 114 V HN 0.462 nan 8.190 nan 0.000 0.468 115 Y N 3.378 123.651 120.300 -0.045 0.000 1.993 115 Y HA -0.105 4.445 4.550 0.000 0.000 0.267 115 Y C 0.013 175.866 175.900 -0.078 0.000 1.155 115 Y CA 2.591 60.649 58.100 -0.070 0.000 1.105 115 Y CB -2.087 36.321 38.460 -0.087 0.000 0.960 115 Y HN 0.350 nan 8.280 nan 0.000 0.486 116 P HA -0.190 nan 4.420 nan 0.000 0.219 116 P C 1.841 178.912 177.300 -0.382 0.000 1.146 116 P CA 2.117 64.926 63.100 -0.485 0.000 0.808 116 P CB -0.243 31.289 31.700 -0.281 0.000 0.779 117 I N 0.050 120.415 120.570 -0.342 0.000 2.233 117 I HA -0.161 4.009 4.170 0.000 0.000 0.243 117 I C 2.616 178.399 176.117 -0.556 0.000 1.093 117 I CA 1.366 62.330 61.300 -0.560 0.000 1.380 117 I CB -0.818 36.794 38.000 -0.646 0.000 1.067 117 I HN -0.090 nan 8.210 nan 0.000 0.413 118 A N 0.593 123.277 122.820 -0.227 0.000 1.969 118 A HA -0.232 4.088 4.320 0.000 0.000 0.218 118 A C 2.360 179.966 177.584 0.036 0.000 1.169 118 A CA 1.616 53.684 52.037 0.052 0.000 0.635 118 A CB -0.462 18.637 19.000 0.165 0.000 0.810 118 A HN 0.326 nan 8.150 nan 0.000 0.445 119 K N -0.252 120.076 120.400 -0.120 0.000 2.026 119 K HA -0.076 4.244 4.320 0.000 0.000 0.208 119 K C 2.121 178.677 176.600 -0.074 0.000 1.048 119 K CA 1.204 57.416 56.287 -0.126 0.000 0.929 119 K CB -0.302 31.987 32.500 -0.352 0.000 0.713 119 K HN 0.364 nan 8.250 nan 0.000 0.439 120 A N 0.336 123.071 122.820 -0.142 0.000 1.969 120 A HA -0.138 4.182 4.320 0.000 0.000 0.218 120 A C 1.742 179.368 177.584 0.070 0.000 1.169 120 A CA 0.951 52.932 52.037 -0.092 0.000 0.635 120 A CB -0.721 18.160 19.000 -0.198 0.000 0.810 120 A HN 0.499 nan 8.150 nan 0.000 0.445 121 W N -0.086 121.198 121.300 -0.027 0.000 2.388 121 W HA -0.067 4.593 4.660 0.000 0.000 0.294 121 W C 2.379 178.917 176.519 0.033 0.000 1.212 121 W CA 1.313 58.668 57.345 0.016 0.000 1.271 121 W CB -0.862 28.607 29.460 0.015 0.000 1.126 121 W HN 0.539 nan 8.180 nan 0.000 0.535 122 Q N 0.887 120.840 119.800 0.255 0.000 2.046 122 Q HA -0.225 4.116 4.340 0.000 0.000 0.200 122 Q C 2.032 178.099 176.000 0.112 0.000 0.975 122 Q CA 2.168 58.066 55.803 0.159 0.000 0.836 122 Q CB -0.463 28.351 28.738 0.126 0.000 0.896 122 Q HN 0.048 nan 8.270 nan 0.000 0.428 123 E N -0.450 119.803 120.200 0.089 0.000 2.153 123 E HA -0.135 4.215 4.350 0.000 0.000 0.194 123 E C 1.268 177.907 176.600 0.065 0.000 0.988 123 E CA 0.870 57.304 56.400 0.058 0.000 0.811 123 E CB -0.236 29.482 29.700 0.030 0.000 0.746 123 E HN 0.422 nan 8.360 nan 0.000 0.466 124 I N -0.813 119.818 120.570 0.101 0.000 3.291 124 I HA 0.116 4.286 4.170 0.000 0.000 0.279 124 I C 1.395 177.555 176.117 0.071 0.000 1.294 124 I CA 1.122 62.480 61.300 0.096 0.000 1.428 124 I CB 0.184 38.280 38.000 0.160 0.000 1.070 124 I HN 0.299 nan 8.210 nan 0.000 0.478 125 G N 0.138 108.982 108.800 0.073 0.000 2.148 125 G HA2 -0.196 3.764 3.960 0.000 0.000 0.157 125 G HA3 -0.196 3.764 3.960 0.000 0.000 0.157 125 G C 0.061 174.988 174.900 0.046 0.000 1.012 125 G CA -0.535 44.593 45.100 0.046 0.000 0.677 125 G HN 0.261 nan 8.290 nan 0.000 0.506 126 N N 0.648 119.394 118.700 0.077 0.000 2.443 126 N HA 0.420 5.160 4.740 0.000 0.000 0.295 126 N C -1.108 174.449 175.510 0.078 0.000 1.076 126 N CA -0.386 52.702 53.050 0.063 0.000 0.919 126 N CB 1.760 40.275 38.487 0.047 0.000 1.176 126 N HN 0.242 nan 8.380 nan 0.000 0.487 127 D N 1.479 121.914 120.400 0.058 0.000 2.563 127 D HA 0.101 4.741 4.640 0.000 0.000 0.222 127 D C -0.753 175.622 176.300 0.124 0.000 1.145 127 D CA -0.285 53.755 54.000 0.066 0.000 1.001 127 D CB 0.209 41.015 40.800 0.011 0.000 1.049 127 D HN 0.047 nan 8.370 nan 0.000 0.515 128 V N 3.568 123.581 119.914 0.165 0.000 2.465 128 V HA 0.579 4.699 4.120 0.000 0.000 0.279 128 V C -0.095 176.150 176.094 0.252 0.000 1.045 128 V CA -0.092 62.346 62.300 0.231 0.000 0.938 128 V CB 1.433 33.420 31.823 0.273 0.000 0.986 128 V HN 0.637 nan 8.190 nan 0.000 0.467 129 T N 2.582 117.328 114.554 0.320 0.000 2.809 129 T HA 0.606 4.956 4.350 0.000 0.000 0.284 129 T C -0.238 174.601 174.700 0.233 0.000 0.992 129 T CA -0.081 62.197 62.100 0.296 0.000 0.957 129 T CB 1.161 70.276 68.868 0.412 0.000 0.942 129 T HN 0.982 nan 8.240 nan 0.000 0.439 130 T N 1.986 116.689 114.554 0.248 0.000 2.907 130 T HA 0.675 5.025 4.350 0.000 0.000 0.284 130 T C -0.428 174.388 174.700 0.194 0.000 1.004 130 T CA -0.966 61.285 62.100 0.252 0.000 1.063 130 T CB 1.320 70.391 68.868 0.338 0.000 0.992 130 T HN 0.727 nan 8.240 nan 0.000 0.483 131 L N 2.146 123.438 121.223 0.115 0.000 2.376 131 L HA 0.459 4.800 4.340 0.000 0.000 0.275 131 L C -0.954 175.982 176.870 0.108 0.000 0.987 131 L CA -0.633 54.223 54.840 0.027 0.000 0.828 131 L CB 1.587 43.610 42.059 -0.060 0.000 1.249 131 L HN 0.984 nan 8.230 nan 0.000 0.409 132 H N 4.957 124.009 119.070 -0.029 0.000 2.595 132 H HA 0.634 5.190 4.556 0.000 0.000 0.313 132 H C -1.545 173.716 175.328 -0.112 0.000 1.023 132 H CA -0.876 55.166 56.048 -0.011 0.000 1.218 132 H CB 1.442 31.272 29.762 0.114 0.000 1.403 132 H HN 0.517 nan 8.280 nan 0.000 0.477 133 V N 5.581 125.385 119.914 -0.182 0.000 2.357 133 V HA 0.332 4.452 4.120 0.000 0.000 0.284 133 V C 0.265 175.983 176.094 -0.626 0.000 1.018 133 V CA -0.298 61.774 62.300 -0.380 0.000 0.841 133 V CB 1.286 32.922 31.823 -0.311 0.000 0.991 133 V HN 0.890 nan 8.190 nan 0.000 0.437 134 T N 3.802 117.943 114.554 -0.688 0.000 2.653 134 T HA 0.609 4.959 4.350 0.000 0.000 0.306 134 T C -1.480 172.921 174.700 -0.498 0.000 1.426 134 T CA -0.361 61.300 62.100 -0.731 0.000 1.008 134 T CB 0.999 69.538 68.868 -0.549 0.000 1.692 134 T HN 0.140 nan 8.240 nan 0.000 0.483 135 F N 2.173 122.079 119.950 -0.074 0.000 2.389 135 F HA 0.414 4.941 4.527 0.000 0.000 0.337 135 F C 2.034 177.822 175.800 -0.020 0.000 1.112 135 F CA -0.608 57.390 58.000 -0.003 0.000 1.192 135 F CB 0.450 39.520 39.000 0.116 0.000 1.185 135 F HN 0.745 nan 8.300 nan 0.000 0.552 136 E N 1.127 121.450 120.200 0.206 0.000 2.108 136 E HA -0.193 4.157 4.350 0.000 0.000 0.203 136 E C -1.254 175.403 176.600 0.095 0.000 1.022 136 E CA 1.253 57.712 56.400 0.100 0.000 0.823 136 E CB -1.221 28.526 29.700 0.079 0.000 0.744 136 E HN 0.415 nan 8.360 nan 0.000 0.456 140 I N 5.379 126.077 120.570 0.213 0.000 3.006 140 I HA 0.813 4.983 4.170 0.000 0.000 0.306 140 I C 0.092 176.173 176.117 -0.061 0.000 1.250 140 I CA -0.338 60.993 61.300 0.052 0.000 0.996 140 I CB 2.047 40.064 38.000 0.029 0.000 1.261 140 I HN 0.977 nan 8.210 nan 0.000 0.442 141 L N 3.655 124.790 121.223 -0.147 0.000 4.813 141 L HA -0.278 4.062 4.340 0.000 0.000 0.434 141 L C 1.805 178.495 176.870 -0.300 0.000 1.106 141 L CA 1.786 56.436 54.840 -0.316 0.000 0.991 141 L CB -2.116 39.635 42.059 -0.513 0.000 2.005 141 L HN 0.844 nan 8.230 nan 0.000 0.817 142 K N 0.213 120.545 120.400 -0.114 0.000 2.034 142 K HA -0.282 4.038 4.320 0.000 0.000 0.214 142 K C 1.782 178.350 176.600 -0.054 0.000 1.051 142 K CA 2.201 58.480 56.287 -0.013 0.000 0.931 142 K CB 0.047 32.624 32.500 0.130 0.000 0.715 142 K HN 0.430 nan 8.250 nan 0.000 0.446 143 E N 0.544 120.715 120.200 -0.047 0.000 2.038 143 E HA -0.199 4.151 4.350 0.000 0.000 0.195 143 E C 1.776 178.338 176.600 -0.064 0.000 1.000 143 E CA 1.965 58.346 56.400 -0.030 0.000 0.803 143 E CB -0.026 29.659 29.700 -0.025 0.000 0.750 143 E HN 0.330 nan 8.360 nan 0.000 0.448 144 E N 0.203 120.316 120.200 -0.144 0.000 2.070 144 E HA -0.184 4.166 4.350 0.000 0.000 0.197 144 E C 2.017 178.576 176.600 -0.067 0.000 1.004 144 E CA 1.627 57.933 56.400 -0.157 0.000 0.805 144 E CB -0.388 29.058 29.700 -0.424 0.000 0.744 144 E HN 0.522 nan 8.360 nan 0.000 0.451 145 L N -1.671 119.431 121.223 -0.201 0.000 2.592 145 L HA 0.273 4.613 4.340 0.000 0.000 0.227 145 L C 1.308 178.169 176.870 -0.015 0.000 1.127 145 L CA 0.680 55.490 54.840 -0.050 0.000 0.884 145 L CB 0.023 41.980 42.059 -0.170 0.000 1.065 145 L HN -0.022 nan 8.230 nan 0.000 0.457 146 E N 1.132 121.331 120.200 -0.001 0.000 2.230 146 E HA -0.132 4.219 4.350 0.000 0.000 0.192 146 E C 1.687 178.339 176.600 0.087 0.000 0.987 146 E CA 0.562 57.024 56.400 0.104 0.000 0.841 146 E CB 0.257 30.026 29.700 0.115 0.000 0.783 146 E HN 0.481 nan 8.360 nan 0.000 0.481 147 K N 0.241 120.682 120.400 0.067 0.000 2.361 147 K HA 0.087 4.407 4.320 0.000 0.000 0.196 147 K C 1.631 178.280 176.600 0.082 0.000 1.039 147 K CA 0.625 56.953 56.287 0.068 0.000 1.001 147 K CB 0.287 32.820 32.500 0.056 0.000 0.795 147 K HN 0.025 nan 8.250 nan 0.000 0.495 148 A N 0.636 123.520 122.820 0.107 0.000 2.063 148 A HA 0.150 4.470 4.320 0.000 0.000 0.211 148 A C 0.705 178.352 177.584 0.106 0.000 1.177 148 A CA 0.247 52.349 52.037 0.108 0.000 0.759 148 A CB 0.222 19.313 19.000 0.151 0.000 0.857 148 A HN 0.133 nan 8.150 nan 0.000 0.468 149 V N -3.300 116.688 119.914 0.124 0.000 3.103 149 V HA 0.576 4.696 4.120 0.000 0.000 0.318 149 V C 1.328 177.497 176.094 0.126 0.000 1.114 149 V CA 0.219 62.603 62.300 0.139 0.000 1.020 149 V CB 0.818 32.749 31.823 0.179 0.000 1.085 149 V HN 0.457 nan 8.190 nan 0.000 0.446 150 T N -1.093 113.535 114.554 0.123 0.000 2.746 150 T HA -0.031 4.319 4.350 0.000 0.000 0.267 150 T C 0.875 175.640 174.700 0.109 0.000 1.039 150 T CA 1.470 63.629 62.100 0.098 0.000 1.142 150 T CB -0.172 68.745 68.868 0.081 0.000 0.866 150 T HN 0.905 nan 8.240 nan 0.000 0.444 151 R N 0.192 120.779 120.500 0.145 0.000 2.548 151 R HA 0.402 4.743 4.340 0.000 0.000 0.280 151 R C -2.168 174.255 176.300 0.205 0.000 1.061 151 R CA -0.697 55.493 56.100 0.151 0.000 0.915 151 R CB 1.309 31.685 30.300 0.127 0.000 1.210 151 R HN 0.476 nan 8.270 nan 0.000 0.442 152 H N 5.134 124.256 119.070 0.087 0.000 2.539 152 H HA 0.422 4.978 4.556 0.000 0.000 0.332 152 H C -0.850 174.518 175.328 0.067 0.000 1.031 152 H CA -0.562 55.536 56.048 0.082 0.000 1.206 152 H CB 0.856 30.662 29.762 0.073 0.000 1.446 152 H HN 0.355 nan 8.280 nan 0.000 0.496 153 I N 6.451 126.749 120.570 -0.453 0.000 2.412 153 I HA 0.282 4.453 4.170 0.000 0.000 0.296 153 I C -0.466 175.348 176.117 -0.506 0.000 0.987 153 I CA -0.907 60.168 61.300 -0.375 0.000 1.180 153 I CB 1.393 39.304 38.000 -0.148 0.000 1.340 153 I HN 0.378 nan 8.210 nan 0.000 0.455 154 V N 5.620 125.334 119.914 -0.333 0.000 2.487 154 V HA 0.415 4.535 4.120 0.000 0.000 0.298 154 V C -0.165 175.842 176.094 -0.145 0.000 1.028 154 V CA -0.633 61.547 62.300 -0.200 0.000 0.860 154 V CB 2.252 34.019 31.823 -0.093 0.000 0.991 154 V HN 0.579 nan 8.190 nan 0.000 0.427 155 E N 5.903 126.005 120.200 -0.163 0.000 2.256 155 E HA 0.312 4.662 4.350 0.000 0.000 0.243 155 E C -2.688 173.809 176.600 -0.173 0.000 0.925 155 E CA -1.898 54.413 56.400 -0.148 0.000 0.748 155 E CB 1.922 31.532 29.700 -0.151 0.000 1.206 155 E HN 0.436 nan 8.360 nan 0.000 0.428 156 P HA 0.125 nan 4.420 nan 0.000 0.280 156 P C -0.006 177.270 177.300 -0.040 0.000 1.300 156 P CA -0.320 62.726 63.100 -0.090 0.000 0.785 156 P CB 0.986 32.661 31.700 -0.041 0.000 0.874 157 V N 6.978 126.874 119.914 -0.031 0.000 2.465 157 V HA 0.250 4.370 4.120 0.000 0.000 0.279 157 V C -1.696 174.539 176.094 0.235 0.000 1.045 157 V CA -2.159 60.178 62.300 0.061 0.000 0.938 157 V CB 1.101 32.920 31.823 -0.006 0.000 0.986 157 V HN 0.518 nan 8.190 nan 0.000 0.467 158 P HA 0.069 nan 4.420 nan 0.000 0.267 158 P C -0.404 176.953 177.300 0.096 0.000 1.209 158 P CA -0.038 63.131 63.100 0.114 0.000 0.763 158 P CB 0.916 32.650 31.700 0.056 0.000 0.816 159 L N 4.813 126.026 121.223 -0.018 0.000 2.401 159 L HA 0.171 4.511 4.340 0.000 0.000 0.283 159 L C 0.773 177.551 176.870 -0.154 0.000 1.151 159 L CA -0.358 54.312 54.840 -0.284 0.000 0.942 159 L CB -0.718 41.121 42.059 -0.365 0.000 1.283 159 L HN 0.427 nan 8.230 nan 0.000 0.442 160 N N 6.503 125.135 118.700 -0.114 0.000 2.399 160 N HA 0.126 4.867 4.740 0.000 0.000 0.259 160 N C -1.657 173.818 175.510 -0.058 0.000 1.160 160 N CA -1.246 51.769 53.050 -0.059 0.000 0.946 160 N CB 0.953 39.422 38.487 -0.030 0.000 1.156 160 N HN 0.419 nan 8.380 nan 0.000 0.489 161 P HA 0.019 nan 4.420 nan 0.000 0.249 161 P C -0.503 176.788 177.300 -0.015 0.000 1.241 161 P CA 0.457 63.538 63.100 -0.031 0.000 0.781 161 P CB 0.206 31.887 31.700 -0.033 0.000 1.088 162 N N -0.021 118.672 118.700 -0.013 0.000 2.238 162 N HA 0.109 4.849 4.740 0.000 0.000 0.222 162 N C 0.240 175.750 175.510 -0.000 0.000 1.133 162 N CA 0.144 53.191 53.050 -0.006 0.000 0.854 162 N CB 0.735 39.218 38.487 -0.006 0.000 1.041 162 N HN 0.414 nan 8.380 nan 0.000 0.510 163 Q N 0.684 120.486 119.800 0.003 0.000 2.379 163 Q HA 0.153 4.494 4.340 0.000 0.000 0.278 163 Q C -1.105 174.913 176.000 0.031 0.000 1.068 163 Q CA -0.995 54.814 55.803 0.010 0.000 0.816 163 Q CB 2.173 30.912 28.738 0.001 0.000 1.387 163 Q HN 0.182 nan 8.270 nan 0.000 0.413 164 D N 0.719 121.142 120.400 0.038 0.000 2.443 164 D HA -0.116 4.524 4.640 0.000 0.000 0.234 164 D C 0.468 176.832 176.300 0.108 0.000 1.172 164 D CA -0.034 54.009 54.000 0.071 0.000 0.878 164 D CB 0.728 41.562 40.800 0.056 0.000 1.204 164 D HN 0.493 nan 8.370 nan 0.000 0.453 165 F N 0.711 120.653 119.950 -0.013 0.000 2.202 165 F HA -0.172 4.355 4.527 0.000 0.000 0.301 165 F C 2.078 177.909 175.800 0.051 0.000 1.082 165 F CA 0.746 58.746 58.000 0.000 0.000 1.313 165 F CB -0.374 38.624 39.000 -0.004 0.000 1.024 165 F HN 0.371 nan 8.300 nan 0.000 0.495 166 L N 0.583 121.812 121.223 0.010 0.000 2.012 166 L HA -0.109 4.231 4.340 0.000 0.000 0.210 166 L C 2.461 179.288 176.870 -0.071 0.000 1.073 166 L CA 2.171 56.984 54.840 -0.046 0.000 0.748 166 L CB -1.346 40.720 42.059 0.012 0.000 0.891 166 L HN 0.091 nan 8.230 nan 0.000 0.431 167 A N -0.843 121.954 122.820 -0.039 0.000 1.972 167 A HA -0.165 4.155 4.320 0.000 0.000 0.219 167 A C 1.304 178.867 177.584 -0.034 0.000 1.169 167 A CA 1.323 53.345 52.037 -0.026 0.000 0.635 167 A CB -1.047 17.948 19.000 -0.009 0.000 0.810 167 A HN 0.650 nan 8.150 nan 0.000 0.446 171 N N 0.758 119.462 118.700 0.005 0.000 2.216 171 N HA -0.064 4.676 4.740 0.000 0.000 0.183 171 N C 1.560 177.036 175.510 -0.058 0.000 1.017 171 N CA 1.694 54.746 53.050 0.002 0.000 0.861 171 N CB 0.035 38.559 38.487 0.062 0.000 0.986 171 N HN 0.051 nan 8.380 nan 0.000 0.428 172 V N 0.995 120.837 119.914 -0.120 0.000 2.358 172 V HA -0.126 3.994 4.120 0.000 0.000 0.246 172 V C 2.234 178.207 176.094 -0.201 0.000 1.047 172 V CA 1.343 63.473 62.300 -0.283 0.000 1.035 172 V CB -0.606 30.874 31.823 -0.572 0.000 0.658 172 V HN 0.234 nan 8.190 nan 0.000 0.452 173 S N -0.628 115.004 115.700 -0.114 0.000 2.382 173 S HA -0.224 4.247 4.470 0.000 0.000 0.228 173 S C 2.041 176.599 174.600 -0.071 0.000 1.027 173 S CA 1.236 59.392 58.200 -0.074 0.000 0.991 173 S CB -0.281 62.900 63.200 -0.031 0.000 0.823 173 S HN 0.555 nan 8.310 nan 0.000 0.469 174 Q N 0.919 120.682 119.800 -0.061 0.000 2.016 174 Q HA -0.014 4.326 4.340 0.000 0.000 0.200 174 Q C 2.362 178.323 176.000 -0.065 0.000 0.978 174 Q CA 1.227 57.000 55.803 -0.050 0.000 0.833 174 Q CB -0.512 28.205 28.738 -0.035 0.000 0.895 174 Q HN 0.340 nan 8.270 nan 0.000 0.427 175 R N 0.896 121.345 120.500 -0.085 0.000 2.159 175 R HA -0.125 4.215 4.340 0.000 0.000 0.237 175 R C 2.049 178.281 176.300 -0.113 0.000 1.131 175 R CA 0.779 56.820 56.100 -0.098 0.000 0.982 175 R CB -0.594 29.632 30.300 -0.123 0.000 0.868 175 R HN 0.214 nan 8.270 nan 0.000 0.453 176 L N 0.433 121.580 121.223 -0.127 0.000 2.072 176 L HA -0.032 4.308 4.340 0.000 0.000 0.205 176 L C 1.572 178.380 176.870 -0.103 0.000 1.079 176 L CA 1.820 56.583 54.840 -0.129 0.000 0.752 176 L CB -0.254 41.722 42.059 -0.137 0.000 0.906 176 L HN 0.119 nan 8.230 nan 0.000 0.436 177 K N -0.539 119.814 120.400 -0.079 0.000 2.025 177 K HA -0.132 4.188 4.320 0.000 0.000 0.207 177 K C 1.901 178.462 176.600 -0.064 0.000 1.049 177 K CA 1.642 57.891 56.287 -0.063 0.000 0.933 177 K CB -0.304 32.173 32.500 -0.037 0.000 0.714 177 K HN 0.398 nan 8.250 nan 0.000 0.438 178 E N 1.144 121.309 120.200 -0.057 0.000 2.038 178 E HA -0.189 4.161 4.350 0.000 0.000 0.195 178 E C 2.118 178.681 176.600 -0.061 0.000 1.000 178 E CA 0.974 57.345 56.400 -0.048 0.000 0.803 178 E CB 0.015 29.689 29.700 -0.042 0.000 0.750 178 E HN 0.057 nan 8.360 nan 0.000 0.448 179 K N 0.891 121.244 120.400 -0.079 0.000 2.097 179 K HA -0.086 4.234 4.320 0.000 0.000 0.205 179 K C 2.124 178.657 176.600 -0.113 0.000 1.050 179 K CA 0.646 56.882 56.287 -0.086 0.000 0.938 179 K CB -0.385 32.057 32.500 -0.097 0.000 0.718 179 K HN 0.024 nan 8.250 nan 0.000 0.442 180 V N 0.892 120.720 119.914 -0.143 0.000 2.270 180 V HA -0.219 3.901 4.120 0.000 0.000 0.245 180 V C 2.541 178.499 176.094 -0.228 0.000 1.043 180 V CA 1.942 64.117 62.300 -0.208 0.000 1.014 180 V CB -0.463 31.238 31.823 -0.203 0.000 0.645 180 V HN 0.268 nan 8.190 nan 0.000 0.447 181 R N 1.039 121.439 120.500 -0.167 0.000 2.103 181 R HA -0.244 4.096 4.340 0.000 0.000 0.242 181 R C 2.253 178.473 176.300 -0.133 0.000 1.142 181 R CA 2.415 58.423 56.100 -0.152 0.000 0.960 181 R CB -0.673 29.610 30.300 -0.029 0.000 0.858 181 R HN 0.693 nan 8.270 nan 0.000 0.439 182 E N -0.228 119.925 120.200 -0.078 0.000 2.106 182 E HA -0.163 4.188 4.350 0.000 0.000 0.192 182 E C 1.774 178.366 176.600 -0.013 0.000 0.984 182 E CA 1.234 57.615 56.400 -0.031 0.000 0.806 182 E CB -0.080 29.607 29.700 -0.022 0.000 0.750 182 E HN 0.491 nan 8.360 nan 0.000 0.458 183 L N 0.180 121.381 121.223 -0.037 0.000 2.341 183 L HA -0.072 4.269 4.340 0.000 0.000 0.214 183 L C 1.973 178.970 176.870 0.211 0.000 1.115 183 L CA 0.052 54.947 54.840 0.093 0.000 0.820 183 L CB 0.054 42.119 42.059 0.009 0.000 0.944 183 L HN 0.206 nan 8.230 nan 0.000 0.452 184 L N -0.855 120.304 121.223 -0.107 0.000 2.249 184 L HA -0.032 4.308 4.340 0.000 0.000 0.207 184 L C 2.291 179.069 176.870 -0.154 0.000 1.090 184 L CA 1.308 56.018 54.840 -0.217 0.000 0.802 184 L CB -0.417 41.125 42.059 -0.861 0.000 0.947 184 L HN 0.153 nan 8.230 nan 0.000 0.453 185 E N -1.534 118.602 120.200 -0.105 0.000 2.285 185 E HA -0.087 4.264 4.350 0.000 0.000 0.194 185 E C 1.911 178.584 176.600 0.120 0.000 0.997 185 E CA 0.528 57.031 56.400 0.173 0.000 0.845 185 E CB 0.332 30.140 29.700 0.180 0.000 0.782 185 E HN 0.367 nan 8.360 nan 0.000 0.491 186 S N 0.174 115.927 115.700 0.088 0.000 2.407 186 S HA -0.033 4.437 4.470 0.000 0.000 0.160 186 S C 0.533 175.167 174.600 0.057 0.000 1.066 186 S CA -0.086 58.157 58.200 0.073 0.000 1.501 186 S CB -0.295 62.952 63.200 0.077 0.000 0.675 186 S HN 0.284 nan 8.310 nan 0.000 0.421 187 E N 1.041 121.263 120.200 0.037 0.000 2.421 187 E HA 0.208 4.558 4.350 0.000 0.000 0.253 187 E C -0.993 175.512 176.600 -0.157 0.000 1.277 187 E CA -0.349 55.976 56.400 -0.125 0.000 0.968 187 E CB 0.038 29.547 29.700 -0.319 0.000 1.040 187 E HN 0.422 nan 8.360 nan 0.000 0.512 188 D N -0.154 120.044 120.400 -0.337 0.000 2.248 188 D HA 0.330 4.970 4.640 0.000 0.000 0.246 188 D C -1.004 175.014 176.300 -0.470 0.000 1.027 188 D CA -0.284 53.592 54.000 -0.207 0.000 0.853 188 D CB 0.804 41.552 40.800 -0.087 0.000 1.243 188 D HN 0.357 nan 8.370 nan 0.000 0.462 189 W N 0.182 121.472 121.300 -0.017 0.000 2.799 189 W HA 0.322 4.982 4.660 0.001 0.000 0.349 189 W C 0.917 177.427 176.519 -0.016 0.000 1.100 189 W CA -0.656 56.674 57.345 -0.024 0.000 1.174 189 W CB 1.149 30.583 29.460 -0.042 0.000 1.427 189 W HN 0.186 nan 8.180 nan 0.000 0.547 190 D N 0.421 120.948 120.400 0.212 0.000 2.338 190 D HA 0.133 4.773 4.640 0.000 0.000 0.208 190 D C -0.354 176.007 176.300 0.102 0.000 0.997 190 D CA 0.764 54.841 54.000 0.128 0.000 0.880 190 D CB 1.027 41.887 40.800 0.099 0.000 0.980 190 D HN 0.140 nan 8.370 nan 0.000 0.509 191 L N 0.021 121.292 121.223 0.079 0.000 2.582 191 L HA 0.439 4.779 4.340 0.000 0.000 0.257 191 L C -2.045 174.791 176.870 -0.056 0.000 0.974 191 L CA -0.848 53.961 54.840 -0.052 0.000 0.851 191 L CB 2.455 44.334 42.059 -0.301 0.000 1.424 191 L HN -0.272 nan 8.230 nan 0.000 0.412 192 V N 4.220 124.096 119.914 -0.063 0.000 2.638 192 V HA 0.709 4.829 4.120 0.000 0.000 0.306 192 V C -1.347 174.786 176.094 0.065 0.000 1.052 192 V CA -0.278 61.985 62.300 -0.062 0.000 0.885 192 V CB 1.554 33.298 31.823 -0.131 0.000 0.999 192 V HN 0.811 nan 8.190 nan 0.000 0.424 196 G N 5.956 114.729 108.800 -0.046 0.000 2.342 196 G HA2 0.635 4.596 3.960 0.000 0.000 0.297 196 G HA3 0.635 4.596 3.960 0.000 0.000 0.297 196 G C -3.437 171.486 174.900 0.039 0.000 1.313 196 G CA -0.166 44.958 45.100 0.039 0.000 0.830 196 G HN 0.745 nan 8.290 nan 0.000 0.506 197 P HA 0.060 nan 4.420 nan 0.000 0.266 197 P C 1.142 178.453 177.300 0.019 0.000 1.193 197 P CA -0.035 63.090 63.100 0.041 0.000 0.770 197 P CB 1.381 33.111 31.700 0.050 0.000 0.836 198 V N 2.717 122.632 119.914 0.001 0.000 3.026 198 V HA -0.108 4.012 4.120 0.000 0.000 0.265 198 V C 2.106 178.196 176.094 -0.006 0.000 1.121 198 V CA 2.520 64.812 62.300 -0.012 0.000 1.142 198 V CB -1.199 30.612 31.823 -0.019 0.000 0.730 198 V HN 0.797 nan 8.190 nan 0.000 0.503 199 G N -1.237 107.567 108.800 0.007 0.000 2.494 199 G HA2 -0.117 3.843 3.960 0.000 0.000 0.216 199 G HA3 -0.117 3.843 3.960 0.000 0.000 0.216 199 G C 1.214 176.124 174.900 0.017 0.000 1.140 199 G CA 0.713 45.819 45.100 0.011 0.000 0.801 199 G HN 0.558 nan 8.290 nan 0.000 0.536 200 D N 0.162 120.576 120.400 0.022 0.000 2.271 200 D HA -0.009 4.631 4.640 0.000 0.000 0.206 200 D C 2.505 178.809 176.300 0.006 0.000 0.967 200 D CA 0.331 54.339 54.000 0.014 0.000 0.867 200 D CB 0.085 40.899 40.800 0.023 0.000 0.960 200 D HN 0.333 nan 8.370 nan 0.000 0.509 201 Q N 0.761 120.562 119.800 0.002 0.000 2.167 201 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 201 Q C 1.947 177.974 176.000 0.045 0.000 0.970 201 Q CA 0.890 56.693 55.803 -0.001 0.000 0.855 201 Q CB 0.148 28.868 28.738 -0.031 0.000 0.911 201 Q HN 0.247 nan 8.270 nan 0.000 0.438 202 K N 0.697 121.115 120.400 0.031 0.000 2.001 202 K HA -0.136 4.184 4.320 0.000 0.000 0.208 202 K C 2.134 178.810 176.600 0.128 0.000 1.048 202 K CA 1.094 57.418 56.287 0.062 0.000 0.932 202 K CB -0.043 32.469 32.500 0.020 0.000 0.715 202 K HN 0.212 nan 8.250 nan 0.000 0.437 203 Q N 0.457 120.298 119.800 0.069 0.000 2.124 203 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 203 Q C 2.107 178.135 176.000 0.045 0.000 0.977 203 Q CA 1.208 57.042 55.803 0.052 0.000 0.850 203 Q CB -0.000 28.749 28.738 0.019 0.000 0.901 203 Q HN 0.111 nan 8.270 nan 0.000 0.429 204 V N 0.253 120.191 119.914 0.040 0.000 2.719 204 V HA -0.184 3.936 4.120 0.000 0.000 0.252 204 V C 1.750 177.867 176.094 0.038 0.000 1.065 204 V CA 1.241 63.545 62.300 0.005 0.000 1.086 204 V CB -0.482 31.326 31.823 -0.026 0.000 0.700 204 V HN 0.323 nan 8.190 nan 0.000 0.467 205 F N 1.470 121.399 119.950 -0.036 0.000 2.234 205 F HA -0.108 4.419 4.527 0.000 0.000 0.299 205 F C 2.364 178.165 175.800 0.001 0.000 1.087 205 F CA 1.448 59.436 58.000 -0.020 0.000 1.340 205 F CB 0.005 38.996 39.000 -0.015 0.000 1.031 205 F HN 0.139 nan 8.300 nan 0.000 0.500 206 E N 0.397 120.614 120.200 0.028 0.000 2.110 206 E HA -0.146 4.205 4.350 0.000 0.000 0.193 206 E C 2.542 179.088 176.600 -0.090 0.000 0.988 206 E CA 1.398 57.771 56.400 -0.045 0.000 0.804 206 E CB -1.009 28.725 29.700 0.058 0.000 0.745 206 E HN 0.388 nan 8.360 nan 0.000 0.458 207 V N 1.121 121.006 119.914 -0.049 0.000 2.548 207 V HA -0.161 3.959 4.120 0.000 0.000 0.249 207 V C 2.477 178.576 176.094 0.009 0.000 1.055 207 V CA 1.058 63.359 62.300 0.002 0.000 1.065 207 V CB -0.312 31.487 31.823 -0.040 0.000 0.681 207 V HN 0.055 nan 8.190 nan 0.000 0.462 208 V N 1.191 121.031 119.914 -0.122 0.000 2.407 208 V HA -0.202 3.919 4.120 0.000 0.000 0.245 208 V C 2.410 178.418 176.094 -0.144 0.000 1.041 208 V CA 2.049 64.270 62.300 -0.132 0.000 1.040 208 V CB -0.791 30.927 31.823 -0.175 0.000 0.671 208 V HN 0.753 nan 8.190 nan 0.000 0.455 209 K N 1.057 121.231 120.400 -0.377 0.000 2.360 209 K HA -0.203 4.117 4.320 0.000 0.000 0.201 209 K C 1.774 178.290 176.600 -0.140 0.000 1.046 209 K CA 1.849 57.928 56.287 -0.348 0.000 0.945 209 K CB -0.244 31.904 32.500 -0.585 0.000 0.750 209 K HN 0.427 nan 8.250 nan 0.000 0.464 210 E N 0.360 120.525 120.200 -0.059 0.000 2.150 210 E HA -0.142 4.208 4.350 0.000 0.000 0.193 210 E C 0.674 177.196 176.600 -0.129 0.000 0.985 210 E CA 1.120 57.492 56.400 -0.048 0.000 0.814 210 E CB 0.001 29.732 29.700 0.051 0.000 0.752 210 E HN 0.557 nan 8.360 nan 0.000 0.466 211 Y N -1.377 118.882 120.300 -0.068 0.000 2.458 211 Y HA 0.352 4.902 4.550 0.000 0.000 0.256 211 Y C 1.375 177.263 175.900 -0.019 0.000 1.159 211 Y CA 0.258 58.340 58.100 -0.029 0.000 1.261 211 Y CB 1.013 39.469 38.460 -0.005 0.000 1.119 211 Y HN 0.140 nan 8.280 nan 0.000 0.524 212 G N 0.454 109.300 108.800 0.077 0.000 2.147 212 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 212 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 212 G C -0.298 174.640 174.900 0.064 0.000 1.005 212 G CA 0.209 45.337 45.100 0.046 0.000 0.713 212 G HN 0.115 nan 8.290 nan 0.000 0.515 213 V N 2.728 122.684 119.914 0.070 0.000 2.407 213 V HA 0.488 4.608 4.120 0.000 0.000 0.278 213 V C -0.438 175.674 176.094 0.030 0.000 1.037 213 V CA -1.151 61.188 62.300 0.064 0.000 0.900 213 V CB 1.412 33.275 31.823 0.066 0.000 0.983 213 V HN 0.311 nan 8.190 nan 0.000 0.459 217 E N 0.000 120.291 120.200 0.151 0.000 2.725 217 E HA 0.000 4.350 4.350 0.000 0.000 0.291 217 E CA 0.000 56.418 56.400 0.030 0.000 0.976 217 E CB 0.000 29.706 29.700 0.009 0.000 0.812 217 E HN 0.000 nan 8.360 nan 0.000 0.440