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_B 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 3.960 3.960 0.001 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 0.434 nan 4.420 nan 0.000 0.271 89 P C -0.408 176.892 177.300 0.001 0.000 1.233 89 P CA -0.025 63.076 63.100 0.002 0.000 0.764 89 P CB 0.996 32.699 31.700 0.004 0.000 0.825 90 L N 1.657 122.880 121.223 0.000 0.000 2.400 90 L HA 0.550 4.890 4.340 0.001 0.000 0.264 90 L C 1.472 178.342 176.870 -0.001 0.000 1.061 90 L CA -1.023 53.815 54.840 -0.004 0.000 0.799 90 L CB 0.794 42.848 42.059 -0.009 0.000 1.240 90 L HN 0.470 nan 8.230 nan 0.000 0.461 91 G N -0.346 108.449 108.800 -0.009 0.000 2.699 91 G HA2 0.133 4.093 3.960 0.001 0.000 0.246 91 G HA3 0.133 4.093 3.960 0.001 0.000 0.246 91 G C -0.218 174.683 174.900 0.002 0.000 1.219 91 G CA -0.444 44.653 45.100 -0.004 0.000 0.866 91 G HN 0.543 nan 8.290 nan 0.000 0.572 92 T N 3.083 117.655 114.554 0.031 0.000 2.758 92 T HA 0.223 4.574 4.350 0.001 0.000 0.281 92 T C -1.784 172.912 174.700 -0.006 0.000 0.963 92 T CA -0.218 61.917 62.100 0.059 0.000 1.201 92 T CB 0.581 69.563 68.868 0.190 0.000 0.906 92 T HN 0.383 nan 8.240 nan 0.000 0.528 93 P HA 0.335 nan 4.420 nan 0.000 0.271 93 P C -0.709 176.580 177.300 -0.019 0.000 1.226 93 P CA -0.252 62.835 63.100 -0.022 0.000 0.765 93 P CB 0.973 32.675 31.700 0.004 0.000 0.835 94 V N 5.210 125.082 119.914 -0.070 0.000 2.925 94 V HA 0.484 4.605 4.120 0.001 0.000 0.311 94 V C -1.941 174.197 176.094 0.073 0.000 1.104 94 V CA -1.796 60.484 62.300 -0.033 0.000 0.954 94 V CB 1.896 33.553 31.823 -0.277 0.000 1.022 94 V HN 0.627 nan 8.190 nan 0.000 0.427 98 K N 1.426 121.682 120.400 -0.241 0.000 2.206 98 K HA 0.251 4.571 4.320 0.001 0.000 0.268 98 K C 0.015 176.492 176.600 -0.206 0.000 1.111 98 K CA -0.082 56.127 56.287 -0.128 0.000 0.955 98 K CB 0.053 32.508 32.500 -0.075 0.000 1.406 98 K HN 0.287 nan 8.250 nan 0.000 0.427 99 F N 0.808 120.656 119.950 -0.170 0.000 2.293 99 F HA -0.021 4.506 4.527 0.000 0.000 0.297 99 F C 1.768 177.504 175.800 -0.107 0.000 1.089 99 F CA 0.940 58.845 58.000 -0.159 0.000 1.377 99 F CB 0.142 38.983 39.000 -0.266 0.000 1.051 99 F HN 0.773 nan 8.300 nan 0.000 0.511 100 G N -0.277 108.573 108.800 0.083 0.000 2.436 100 G HA2 -0.174 3.786 3.960 0.001 0.000 0.205 100 G HA3 -0.174 3.786 3.960 0.001 0.000 0.205 100 G C -0.528 174.396 174.900 0.041 0.000 1.188 100 G CA -0.549 44.574 45.100 0.039 0.000 1.267 100 G HN 0.089 nan 8.290 nan 0.000 0.536 101 K N 1.135 121.563 120.400 0.047 0.000 2.262 101 K HA 0.650 4.970 4.320 0.001 0.000 0.282 101 K C -0.464 176.314 176.600 0.297 0.000 1.066 101 K CA -0.365 55.977 56.287 0.093 0.000 0.901 101 K CB 0.132 32.553 32.500 -0.132 0.000 1.089 101 K HN 0.379 nan 8.250 nan 0.000 0.476 102 I N 4.791 125.534 120.570 0.287 0.000 2.474 102 I HA 0.245 4.415 4.170 0.001 0.000 0.294 102 I C -0.874 175.355 176.117 0.186 0.000 1.005 102 I CA -1.293 60.094 61.300 0.145 0.000 1.113 102 I CB 1.765 39.653 38.000 -0.187 0.000 1.289 102 I HN 0.429 nan 8.210 nan 0.000 0.436 103 L N 6.383 127.538 121.223 -0.114 0.000 2.283 103 L HA 0.639 4.979 4.340 0.001 0.000 0.281 103 L C -0.019 176.807 176.870 -0.073 0.000 1.033 103 L CA -0.230 54.404 54.840 -0.344 0.000 0.848 103 L CB 0.824 42.320 42.059 -0.937 0.000 1.226 103 L HN 0.675 nan 8.230 nan 0.000 0.429 104 A N 7.007 129.884 122.820 0.095 0.000 2.316 104 A HA 0.591 4.912 4.320 0.001 0.000 0.311 104 A C -0.211 177.444 177.584 0.118 0.000 1.339 104 A CA -0.349 51.834 52.037 0.242 0.000 0.960 104 A CB -0.388 18.821 19.000 0.348 0.000 1.152 104 A HN 0.708 nan 8.150 nan 0.000 0.547 105 I N 2.511 123.105 120.570 0.039 0.000 2.353 105 I HA 0.487 4.657 4.170 0.001 0.000 0.293 105 I C 0.792 176.895 176.117 -0.023 0.000 0.992 105 I CA -0.244 61.040 61.300 -0.026 0.000 1.268 105 I CB 1.980 39.920 38.000 -0.101 0.000 1.387 105 I HN 0.651 nan 8.210 nan 0.000 0.478 106 G N 4.934 113.744 108.800 0.017 0.000 2.675 106 G HA2 0.649 4.609 3.960 0.001 0.000 0.297 106 G HA3 0.649 4.609 3.960 0.001 0.000 0.297 106 G C -0.718 174.221 174.900 0.065 0.000 1.399 106 G CA -0.377 44.736 45.100 0.021 0.000 0.981 106 G HN 0.745 nan 8.290 nan 0.000 0.519 107 A N 2.724 125.551 122.820 0.011 0.000 2.301 107 A HA 0.817 5.137 4.320 0.001 0.000 0.298 107 A C 0.357 177.982 177.584 0.068 0.000 1.185 107 A CA -0.373 51.616 52.037 -0.080 0.000 0.830 107 A CB 0.164 19.108 19.000 -0.095 0.000 1.112 107 A HN 1.141 nan 8.150 nan 0.000 0.508 108 Y N 0.133 120.483 120.300 0.084 0.000 2.887 108 Y HA -0.434 4.116 4.550 0.000 0.000 0.467 108 Y C 2.505 178.508 175.900 0.172 0.000 1.191 108 Y CA 2.150 60.317 58.100 0.110 0.000 2.539 108 Y CB -1.437 37.054 38.460 0.052 0.000 1.225 108 Y HN 0.904 nan 8.280 nan 0.000 0.630 109 T N -1.261 113.484 114.554 0.319 0.000 3.007 109 T HA 0.024 4.374 4.350 0.001 0.000 0.270 109 T C 1.841 176.595 174.700 0.090 0.000 1.107 109 T CA 1.061 63.259 62.100 0.164 0.000 1.118 109 T CB -1.018 67.923 68.868 0.121 0.000 0.889 109 T HN 0.884 nan 8.240 nan 0.000 0.506 110 G N 1.579 110.444 108.800 0.110 0.000 2.485 110 G HA2 -0.183 3.777 3.960 0.001 0.000 0.221 110 G HA3 -0.183 3.777 3.960 0.001 0.000 0.221 110 G C 1.324 176.229 174.900 0.008 0.000 1.115 110 G CA 0.803 45.935 45.100 0.054 0.000 0.751 110 G HN 0.534 nan 8.290 nan 0.000 0.567 111 I N 0.749 121.280 120.570 -0.064 0.000 2.423 111 I HA -0.140 4.031 4.170 0.001 0.000 0.254 111 I C 2.685 178.754 176.117 -0.080 0.000 1.151 111 I CA 0.761 61.961 61.300 -0.166 0.000 1.421 111 I CB -0.058 37.558 38.000 -0.640 0.000 1.079 111 I HN 0.061 nan 8.210 nan 0.000 0.431 112 V N 0.363 120.246 119.914 -0.051 0.000 2.343 112 V HA -0.316 3.804 4.120 0.001 0.000 0.247 112 V C 2.469 178.600 176.094 0.062 0.000 1.051 112 V CA 2.276 64.579 62.300 0.005 0.000 1.036 112 V CB -0.826 31.002 31.823 0.009 0.000 0.654 112 V HN 0.557 nan 8.190 nan 0.000 0.451 113 E N -0.390 119.838 120.200 0.048 0.000 2.152 113 E HA -0.167 4.183 4.350 0.001 0.000 0.192 113 E C 2.195 178.832 176.600 0.062 0.000 0.983 113 E CA 1.177 57.607 56.400 0.051 0.000 0.818 113 E CB 0.109 29.841 29.700 0.053 0.000 0.758 113 E HN 0.393 nan 8.360 nan 0.000 0.467 114 V N 0.440 120.410 119.914 0.095 0.000 2.591 114 V HA -0.186 3.935 4.120 0.001 0.000 0.249 114 V C 1.914 178.052 176.094 0.073 0.000 1.053 114 V CA 1.669 64.046 62.300 0.128 0.000 1.068 114 V CB -0.608 31.324 31.823 0.182 0.000 0.689 114 V HN 0.483 nan 8.190 nan 0.000 0.462 115 Y N 3.355 123.624 120.300 -0.052 0.000 2.002 115 Y HA -0.176 4.375 4.550 0.001 0.000 0.268 115 Y C -0.070 175.779 175.900 -0.085 0.000 1.177 115 Y CA 2.841 60.896 58.100 -0.074 0.000 1.111 115 Y CB -2.091 36.315 38.460 -0.089 0.000 0.952 115 Y HN 0.345 nan 8.280 nan 0.000 0.491 116 P HA -0.190 nan 4.420 nan 0.000 0.216 116 P C 1.936 178.991 177.300 -0.407 0.000 1.150 116 P CA 2.338 65.122 63.100 -0.526 0.000 0.837 116 P CB -0.230 31.276 31.700 -0.324 0.000 0.786 117 I N 0.383 120.724 120.570 -0.382 0.000 2.142 117 I HA -0.243 3.927 4.170 0.001 0.000 0.240 117 I C 2.745 178.523 176.117 -0.565 0.000 1.078 117 I CA 1.660 62.588 61.300 -0.620 0.000 1.343 117 I CB -1.037 36.495 38.000 -0.780 0.000 1.046 117 I HN -0.080 nan 8.210 nan 0.000 0.405 118 A N 0.760 123.433 122.820 -0.246 0.000 1.883 118 A HA -0.294 4.027 4.320 0.001 0.000 0.217 118 A C 2.383 179.977 177.584 0.017 0.000 1.186 118 A CA 2.185 54.245 52.037 0.038 0.000 0.624 118 A CB -0.668 18.412 19.000 0.133 0.000 0.822 118 A HN 0.370 nan 8.150 nan 0.000 0.444 119 K N -0.389 119.940 120.400 -0.119 0.000 2.044 119 K HA -0.191 4.129 4.320 0.001 0.000 0.210 119 K C 2.169 178.720 176.600 -0.081 0.000 1.049 119 K CA 1.600 57.810 56.287 -0.129 0.000 0.927 119 K CB -0.390 31.903 32.500 -0.345 0.000 0.713 119 K HN 0.388 nan 8.250 nan 0.000 0.443 120 A N 0.806 123.532 122.820 -0.156 0.000 1.858 120 A HA -0.182 4.139 4.320 0.001 0.000 0.216 120 A C 1.920 179.542 177.584 0.063 0.000 1.190 120 A CA 1.473 53.448 52.037 -0.103 0.000 0.617 120 A CB -1.101 17.770 19.000 -0.216 0.000 0.827 120 A HN 0.569 nan 8.150 nan 0.000 0.443 121 W N -0.061 121.217 121.300 -0.036 0.000 2.325 121 W HA -0.205 4.455 4.660 -0.000 0.000 0.299 121 W C 2.477 179.013 176.519 0.029 0.000 1.215 121 W CA 1.717 59.068 57.345 0.010 0.000 1.244 121 W CB -1.082 28.380 29.460 0.003 0.000 1.140 121 W HN 0.594 nan 8.180 nan 0.000 0.523 122 Q N 0.724 120.677 119.800 0.256 0.000 2.084 122 Q HA -0.230 4.110 4.340 0.001 0.000 0.202 122 Q C 2.053 178.120 176.000 0.111 0.000 0.978 122 Q CA 2.227 58.126 55.803 0.160 0.000 0.844 122 Q CB -0.485 28.329 28.738 0.127 0.000 0.898 122 Q HN 0.099 nan 8.270 nan 0.000 0.426 123 E N -0.351 119.902 120.200 0.088 0.000 2.153 123 E HA -0.138 4.213 4.350 0.001 0.000 0.194 123 E C 1.283 177.922 176.600 0.064 0.000 0.988 123 E CA 0.959 57.392 56.400 0.056 0.000 0.811 123 E CB -0.281 29.434 29.700 0.025 0.000 0.746 123 E HN 0.461 nan 8.360 nan 0.000 0.466 124 I N -0.827 119.801 120.570 0.098 0.000 3.111 124 I HA 0.157 4.327 4.170 0.001 0.000 0.272 124 I C 1.557 177.720 176.117 0.076 0.000 1.268 124 I CA 1.160 62.516 61.300 0.094 0.000 1.467 124 I CB 0.352 38.441 38.000 0.148 0.000 1.087 124 I HN 0.339 nan 8.210 nan 0.000 0.467 125 G N -0.430 108.418 108.800 0.080 0.000 2.227 125 G HA2 -0.183 3.778 3.960 0.001 0.000 0.168 125 G HA3 -0.183 3.778 3.960 0.001 0.000 0.168 125 G C 0.240 175.174 174.900 0.057 0.000 1.006 125 G CA -0.549 44.584 45.100 0.055 0.000 0.684 125 G HN 0.233 nan 8.290 nan 0.000 0.489 126 N N 0.765 119.517 118.700 0.087 0.000 2.515 126 N HA 0.417 5.157 4.740 0.001 0.000 0.279 126 N C -1.167 174.393 175.510 0.084 0.000 1.164 126 N CA -0.135 52.959 53.050 0.074 0.000 0.982 126 N CB 1.556 40.085 38.487 0.069 0.000 1.170 126 N HN 0.161 nan 8.380 nan 0.000 0.474 127 D N 1.353 121.795 120.400 0.069 0.000 2.540 127 D HA 0.133 4.774 4.640 0.001 0.000 0.251 127 D C -0.937 175.445 176.300 0.136 0.000 1.159 127 D CA -0.361 53.685 54.000 0.076 0.000 0.974 127 D CB 0.108 40.922 40.800 0.022 0.000 0.996 127 D HN 0.058 nan 8.370 nan 0.000 0.512 128 V N 2.846 122.863 119.914 0.171 0.000 2.567 128 V HA 0.674 4.794 4.120 0.001 0.000 0.289 128 V C -0.147 176.097 176.094 0.250 0.000 1.049 128 V CA -0.087 62.353 62.300 0.232 0.000 0.969 128 V CB 1.576 33.551 31.823 0.254 0.000 0.995 128 V HN 0.614 nan 8.190 nan 0.000 0.471 129 T N 2.307 117.039 114.554 0.297 0.000 2.840 129 T HA 0.599 4.949 4.350 0.001 0.000 0.287 129 T C -0.285 174.528 174.700 0.187 0.000 0.991 129 T CA -0.077 62.179 62.100 0.259 0.000 0.964 129 T CB 1.108 70.188 68.868 0.354 0.000 0.954 129 T HN 1.017 nan 8.240 nan 0.000 0.438 130 T N 1.893 116.579 114.554 0.220 0.000 2.909 130 T HA 0.672 5.022 4.350 0.001 0.000 0.286 130 T C -0.423 174.375 174.700 0.163 0.000 1.002 130 T CA -0.960 61.278 62.100 0.230 0.000 1.074 130 T CB 1.306 70.376 68.868 0.336 0.000 0.984 130 T HN 0.715 nan 8.240 nan 0.000 0.495 131 L N 2.181 123.461 121.223 0.095 0.000 2.404 131 L HA 0.438 4.778 4.340 0.001 0.000 0.272 131 L C -0.936 175.985 176.870 0.084 0.000 0.980 131 L CA -0.644 54.200 54.840 0.007 0.000 0.836 131 L CB 1.510 43.531 42.059 -0.063 0.000 1.238 131 L HN 0.985 nan 8.230 nan 0.000 0.408 132 H N 4.913 123.945 119.070 -0.063 0.000 2.551 132 H HA 0.642 5.199 4.556 0.001 0.000 0.321 132 H C -1.530 173.723 175.328 -0.125 0.000 1.028 132 H CA -0.859 55.169 56.048 -0.034 0.000 1.215 132 H CB 1.452 31.266 29.762 0.086 0.000 1.414 132 H HN 0.497 nan 8.280 nan 0.000 0.480 133 V N 5.970 125.790 119.914 -0.156 0.000 2.304 133 V HA 0.226 4.346 4.120 0.001 0.000 0.278 133 V C 0.230 175.978 176.094 -0.577 0.000 1.018 133 V CA -0.318 61.767 62.300 -0.359 0.000 0.814 133 V CB 1.160 32.809 31.823 -0.290 0.000 1.021 133 V HN 0.873 nan 8.190 nan 0.000 0.440 134 T N 3.744 117.905 114.554 -0.654 0.000 2.618 134 T HA 0.678 5.028 4.350 0.001 0.000 0.286 134 T C -1.146 173.277 174.700 -0.462 0.000 1.027 134 T CA -0.353 61.349 62.100 -0.663 0.000 1.063 134 T CB 1.146 69.758 68.868 -0.426 0.000 1.440 134 T HN 0.106 nan 8.240 nan 0.000 0.505 135 F N 2.192 122.110 119.950 -0.054 0.000 2.389 135 F HA 0.407 4.934 4.527 0.001 0.000 0.337 135 F C 1.978 177.763 175.800 -0.024 0.000 1.112 135 F CA -0.669 57.334 58.000 0.005 0.000 1.192 135 F CB 0.489 39.557 39.000 0.113 0.000 1.185 135 F HN 0.752 nan 8.300 nan 0.000 0.552 136 E N 1.515 121.832 120.200 0.195 0.000 2.113 136 E HA -0.202 4.148 4.350 0.001 0.000 0.210 136 E C -1.228 175.422 176.600 0.084 0.000 1.040 136 E CA 1.359 57.813 56.400 0.090 0.000 0.847 136 E CB -1.302 28.442 29.700 0.073 0.000 0.755 136 E HN 0.420 nan 8.360 nan 0.000 0.459 140 I N 5.955 126.678 120.570 0.255 0.000 3.006 140 I HA 0.767 4.938 4.170 0.001 0.000 0.306 140 I C 0.112 176.215 176.117 -0.023 0.000 1.250 140 I CA -0.349 61.001 61.300 0.084 0.000 0.996 140 I CB 2.052 40.083 38.000 0.051 0.000 1.261 140 I HN 0.868 nan 8.210 nan 0.000 0.442 141 L N 3.868 125.024 121.223 -0.112 0.000 4.555 141 L HA -0.279 4.062 4.340 0.001 0.000 0.431 141 L C 1.827 178.543 176.870 -0.257 0.000 1.136 141 L CA 1.721 56.402 54.840 -0.265 0.000 0.972 141 L CB -1.881 39.920 42.059 -0.430 0.000 1.999 141 L HN 0.839 nan 8.230 nan 0.000 0.900 142 K N -0.004 120.348 120.400 -0.079 0.000 2.059 142 K HA -0.277 4.043 4.320 0.001 0.000 0.212 142 K C 1.777 178.341 176.600 -0.059 0.000 1.050 142 K CA 2.142 58.436 56.287 0.011 0.000 0.927 142 K CB 0.093 32.676 32.500 0.138 0.000 0.714 142 K HN 0.428 nan 8.250 nan 0.000 0.447 143 E N 0.515 120.680 120.200 -0.059 0.000 2.072 143 E HA -0.140 4.210 4.350 0.001 0.000 0.191 143 E C 1.730 178.278 176.600 -0.086 0.000 0.985 143 E CA 1.396 57.769 56.400 -0.044 0.000 0.801 143 E CB 0.021 29.703 29.700 -0.030 0.000 0.750 143 E HN 0.284 nan 8.360 nan 0.000 0.452 144 E N 0.411 120.506 120.200 -0.176 0.000 2.021 144 E HA -0.186 4.165 4.350 0.001 0.000 0.200 144 E C 2.066 178.613 176.600 -0.088 0.000 1.015 144 E CA 1.663 57.941 56.400 -0.202 0.000 0.824 144 E CB -0.516 28.855 29.700 -0.548 0.000 0.762 144 E HN 0.445 nan 8.360 nan 0.000 0.454 145 L N -1.069 120.030 121.223 -0.207 0.000 2.552 145 L HA 0.137 4.477 4.340 0.001 0.000 0.227 145 L C 1.661 178.511 176.870 -0.033 0.000 1.146 145 L CA 1.184 56.019 54.840 -0.008 0.000 0.858 145 L CB -0.254 41.776 42.059 -0.048 0.000 0.969 145 L HN 0.058 nan 8.230 nan 0.000 0.451 146 E N 1.134 121.296 120.200 -0.063 0.000 2.204 146 E HA -0.190 4.161 4.350 0.001 0.000 0.194 146 E C 1.897 178.539 176.600 0.069 0.000 0.989 146 E CA 0.879 57.314 56.400 0.059 0.000 0.824 146 E CB 0.201 29.948 29.700 0.079 0.000 0.756 146 E HN 0.517 nan 8.360 nan 0.000 0.477 147 K N -0.425 120.007 120.400 0.054 0.000 2.352 147 K HA 0.120 4.440 4.320 0.001 0.000 0.194 147 K C 1.632 178.277 176.600 0.075 0.000 1.038 147 K CA 0.555 56.878 56.287 0.060 0.000 1.023 147 K CB 0.364 32.894 32.500 0.050 0.000 0.840 147 K HN 0.008 nan 8.250 nan 0.000 0.519 148 A N 0.987 123.866 122.820 0.098 0.000 1.984 148 A HA 0.115 4.435 4.320 0.001 0.000 0.214 148 A C 0.945 178.585 177.584 0.093 0.000 1.173 148 A CA 0.626 52.722 52.037 0.100 0.000 0.673 148 A CB 0.042 19.130 19.000 0.146 0.000 0.830 148 A HN 0.151 nan 8.150 nan 0.000 0.453 149 V N -4.348 115.632 119.914 0.111 0.000 3.158 149 V HA 0.607 4.727 4.120 0.001 0.000 0.315 149 V C 1.233 177.398 176.094 0.119 0.000 1.148 149 V CA 0.219 62.593 62.300 0.125 0.000 1.042 149 V CB 0.798 32.717 31.823 0.160 0.000 1.101 149 V HN 0.312 nan 8.190 nan 0.000 0.448 150 T N -0.458 114.168 114.554 0.120 0.000 2.737 150 T HA -0.036 4.314 4.350 0.001 0.000 0.265 150 T C 0.899 175.666 174.700 0.113 0.000 1.038 150 T CA 1.591 63.752 62.100 0.102 0.000 1.144 150 T CB -0.221 68.700 68.868 0.089 0.000 0.866 150 T HN 0.864 nan 8.240 nan 0.000 0.434 151 R N 0.186 120.773 120.500 0.145 0.000 2.538 151 R HA 0.372 4.713 4.340 0.001 0.000 0.292 151 R C -2.090 174.327 176.300 0.195 0.000 1.008 151 R CA -0.699 55.489 56.100 0.147 0.000 0.896 151 R CB 1.161 31.538 30.300 0.128 0.000 1.187 151 R HN 0.486 nan 8.270 nan 0.000 0.440 152 H N 5.178 124.297 119.070 0.081 0.000 2.638 152 H HA 0.402 4.958 4.556 0.001 0.000 0.317 152 H C -0.944 174.422 175.328 0.063 0.000 1.006 152 H CA -0.395 55.700 56.048 0.077 0.000 1.222 152 H CB 0.612 30.417 29.762 0.073 0.000 1.419 152 H HN 0.493 nan 8.280 nan 0.000 0.489 153 I N 6.053 126.397 120.570 -0.376 0.000 2.336 153 I HA 0.259 4.429 4.170 0.001 0.000 0.292 153 I C -0.522 175.329 176.117 -0.443 0.000 0.991 153 I CA -0.997 60.113 61.300 -0.316 0.000 1.227 153 I CB 1.588 39.507 38.000 -0.134 0.000 1.366 153 I HN 0.324 nan 8.210 nan 0.000 0.466 154 V N 6.146 125.867 119.914 -0.323 0.000 2.384 154 V HA 0.310 4.431 4.120 0.001 0.000 0.287 154 V C -0.128 175.871 176.094 -0.159 0.000 1.020 154 V CA -0.608 61.562 62.300 -0.218 0.000 0.850 154 V CB 1.600 33.351 31.823 -0.120 0.000 0.987 154 V HN 0.599 nan 8.190 nan 0.000 0.436 155 E N 6.439 126.532 120.200 -0.178 0.000 2.376 155 E HA 0.305 4.655 4.350 0.001 0.000 0.236 155 E C -2.634 173.855 176.600 -0.185 0.000 0.962 155 E CA -1.826 54.480 56.400 -0.156 0.000 0.768 155 E CB 1.773 31.382 29.700 -0.151 0.000 1.236 155 E HN 0.450 nan 8.360 nan 0.000 0.431 156 P HA 0.130 nan 4.420 nan 0.000 0.282 156 P C -0.157 177.107 177.300 -0.061 0.000 1.262 156 P CA -0.319 62.713 63.100 -0.113 0.000 0.773 156 P CB 1.253 32.916 31.700 -0.062 0.000 0.879 157 V N 6.240 126.131 119.914 -0.039 0.000 2.459 157 V HA 0.323 4.443 4.120 0.001 0.000 0.295 157 V C -1.886 174.332 176.094 0.208 0.000 1.029 157 V CA -2.424 59.900 62.300 0.040 0.000 0.874 157 V CB 1.538 33.345 31.823 -0.027 0.000 0.985 157 V HN 0.530 nan 8.190 nan 0.000 0.438 158 P HA 0.074 nan 4.420 nan 0.000 0.268 158 P C -0.484 176.891 177.300 0.125 0.000 1.205 158 P CA -0.031 63.142 63.100 0.121 0.000 0.771 158 P CB 1.167 32.901 31.700 0.057 0.000 0.858 159 L N 3.918 125.135 121.223 -0.009 0.000 2.358 159 L HA 0.189 4.530 4.340 0.001 0.000 0.274 159 L C 1.111 177.916 176.870 -0.107 0.000 1.136 159 L CA -0.418 54.285 54.840 -0.228 0.000 0.970 159 L CB -0.800 41.027 42.059 -0.387 0.000 1.314 159 L HN 0.459 nan 8.230 nan 0.000 0.427 160 N N 5.369 124.038 118.700 -0.052 0.000 2.418 160 N HA 0.001 4.741 4.740 0.001 0.000 0.277 160 N C -1.362 174.129 175.510 -0.032 0.000 1.317 160 N CA -0.983 52.051 53.050 -0.026 0.000 0.922 160 N CB 0.926 39.410 38.487 -0.005 0.000 1.194 160 N HN 0.365 nan 8.380 nan 0.000 0.485 161 P HA -0.105 nan 4.420 nan 0.000 0.228 161 P C -0.490 176.803 177.300 -0.012 0.000 1.151 161 P CA 0.992 64.078 63.100 -0.023 0.000 0.770 161 P CB 0.164 31.851 31.700 -0.022 0.000 0.786 162 N N -0.173 118.522 118.700 -0.008 0.000 2.320 162 N HA 0.112 4.853 4.740 0.001 0.000 0.237 162 N C 0.278 175.788 175.510 0.000 0.000 1.129 162 N CA 0.080 53.129 53.050 -0.003 0.000 0.854 162 N CB 0.599 39.085 38.487 -0.002 0.000 1.083 162 N HN 0.344 nan 8.380 nan 0.000 0.504 163 Q N 0.855 120.656 119.800 0.002 0.000 2.377 163 Q HA 0.130 4.471 4.340 0.001 0.000 0.279 163 Q C -1.470 174.541 176.000 0.020 0.000 1.049 163 Q CA -0.825 54.982 55.803 0.007 0.000 0.825 163 Q CB 2.346 31.085 28.738 0.002 0.000 1.401 163 Q HN 0.262 nan 8.270 nan 0.000 0.404 164 D N 1.286 121.704 120.400 0.029 0.000 2.357 164 D HA -0.021 4.619 4.640 0.001 0.000 0.242 164 D C 0.594 176.947 176.300 0.089 0.000 1.153 164 D CA -0.206 53.831 54.000 0.062 0.000 0.918 164 D CB 0.801 41.633 40.800 0.054 0.000 1.181 164 D HN 0.585 nan 8.370 nan 0.000 0.435 165 F N 0.177 120.120 119.950 -0.012 0.000 2.192 165 F HA -0.212 4.315 4.527 0.000 0.000 0.301 165 F C 2.196 178.027 175.800 0.052 0.000 1.079 165 F CA 0.919 58.922 58.000 0.005 0.000 1.303 165 F CB 0.086 39.083 39.000 -0.006 0.000 1.024 165 F HN 0.306 nan 8.300 nan 0.000 0.494 166 L N -0.068 121.160 121.223 0.008 0.000 2.042 166 L HA -0.239 4.101 4.340 0.001 0.000 0.210 166 L C 2.463 179.278 176.870 -0.092 0.000 1.076 166 L CA 1.957 56.767 54.840 -0.049 0.000 0.749 166 L CB -1.102 40.969 42.059 0.020 0.000 0.893 166 L HN 0.315 nan 8.230 nan 0.000 0.432 167 A N -0.201 122.586 122.820 -0.055 0.000 1.854 167 A HA -0.161 4.159 4.320 0.001 0.000 0.214 167 A C 1.349 178.901 177.584 -0.053 0.000 1.192 167 A CA 0.770 52.783 52.037 -0.040 0.000 0.611 167 A CB -0.775 18.217 19.000 -0.014 0.000 0.832 167 A HN 0.586 nan 8.150 nan 0.000 0.442 171 N N 1.135 119.827 118.700 -0.014 0.000 2.171 171 N HA -0.074 4.666 4.740 0.001 0.000 0.184 171 N C 1.681 177.161 175.510 -0.050 0.000 1.021 171 N CA 1.221 54.266 53.050 -0.008 0.000 0.854 171 N CB 0.230 38.740 38.487 0.039 0.000 0.994 171 N HN -0.169 nan 8.380 nan 0.000 0.426 172 V N 1.179 121.039 119.914 -0.091 0.000 2.343 172 V HA -0.225 3.896 4.120 0.001 0.000 0.247 172 V C 2.216 178.209 176.094 -0.168 0.000 1.051 172 V CA 1.595 63.760 62.300 -0.224 0.000 1.036 172 V CB -0.481 31.070 31.823 -0.453 0.000 0.654 172 V HN 0.268 nan 8.190 nan 0.000 0.451 173 S N -0.920 114.722 115.700 -0.097 0.000 2.359 173 S HA -0.285 4.185 4.470 0.001 0.000 0.223 173 S C 1.950 176.510 174.600 -0.067 0.000 1.039 173 S CA 1.472 59.632 58.200 -0.067 0.000 1.042 173 S CB -0.368 62.814 63.200 -0.030 0.000 0.915 173 S HN 0.543 nan 8.310 nan 0.000 0.439 174 Q N 0.904 120.671 119.800 -0.056 0.000 1.927 174 Q HA -0.159 4.182 4.340 0.001 0.000 0.210 174 Q C 2.430 178.393 176.000 -0.062 0.000 1.001 174 Q CA 1.691 57.466 55.803 -0.047 0.000 0.862 174 Q CB -0.661 28.056 28.738 -0.035 0.000 0.934 174 Q HN 0.339 nan 8.270 nan 0.000 0.420 175 R N 0.768 121.224 120.500 -0.073 0.000 2.136 175 R HA -0.209 4.131 4.340 0.001 0.000 0.242 175 R C 2.294 178.535 176.300 -0.100 0.000 1.131 175 R CA 1.768 57.818 56.100 -0.084 0.000 0.937 175 R CB -1.097 29.143 30.300 -0.099 0.000 0.863 175 R HN 0.293 nan 8.270 nan 0.000 0.435 176 L N 0.899 122.046 121.223 -0.127 0.000 2.081 176 L HA -0.178 4.162 4.340 0.001 0.000 0.212 176 L C 2.029 178.834 176.870 -0.108 0.000 1.080 176 L CA 2.097 56.856 54.840 -0.134 0.000 0.754 176 L CB -0.603 41.360 42.059 -0.160 0.000 0.893 176 L HN 0.278 nan 8.230 nan 0.000 0.433 177 K N -0.664 119.685 120.400 -0.086 0.000 2.103 177 K HA -0.129 4.191 4.320 0.001 0.000 0.204 177 K C 1.935 178.494 176.600 -0.068 0.000 1.052 177 K CA 1.443 57.688 56.287 -0.070 0.000 0.945 177 K CB -0.025 32.447 32.500 -0.047 0.000 0.722 177 K HN 0.515 nan 8.250 nan 0.000 0.443 178 E N 0.298 120.461 120.200 -0.061 0.000 2.110 178 E HA -0.169 4.181 4.350 0.001 0.000 0.193 178 E C 1.940 178.501 176.600 -0.064 0.000 0.988 178 E CA 0.731 57.101 56.400 -0.051 0.000 0.804 178 E CB 0.125 29.799 29.700 -0.043 0.000 0.745 178 E HN 0.077 nan 8.360 nan 0.000 0.458 179 K N 0.848 121.199 120.400 -0.081 0.000 2.001 179 K HA -0.096 4.224 4.320 0.001 0.000 0.208 179 K C 2.248 178.779 176.600 -0.115 0.000 1.048 179 K CA 0.844 57.077 56.287 -0.090 0.000 0.932 179 K CB -0.455 31.984 32.500 -0.102 0.000 0.715 179 K HN 0.032 nan 8.250 nan 0.000 0.437 180 V N 1.256 121.083 119.914 -0.145 0.000 2.287 180 V HA -0.260 3.860 4.120 0.001 0.000 0.248 180 V C 2.637 178.594 176.094 -0.228 0.000 1.053 180 V CA 2.162 64.338 62.300 -0.206 0.000 1.027 180 V CB -0.560 31.140 31.823 -0.204 0.000 0.646 180 V HN 0.354 nan 8.190 nan 0.000 0.447 181 R N 0.239 120.631 120.500 -0.180 0.000 2.091 181 R HA -0.243 4.097 4.340 0.001 0.000 0.238 181 R C 2.419 178.637 176.300 -0.137 0.000 1.136 181 R CA 2.132 58.123 56.100 -0.183 0.000 0.959 181 R CB -0.324 29.935 30.300 -0.067 0.000 0.856 181 R HN 0.732 nan 8.270 nan 0.000 0.437 182 E N 0.219 120.370 120.200 -0.081 0.000 2.077 182 E HA -0.206 4.144 4.350 0.001 0.000 0.193 182 E C 1.959 178.550 176.600 -0.013 0.000 0.989 182 E CA 1.262 57.641 56.400 -0.034 0.000 0.800 182 E CB -0.104 29.581 29.700 -0.025 0.000 0.746 182 E HN 0.409 nan 8.360 nan 0.000 0.452 183 L N 0.161 121.364 121.223 -0.034 0.000 1.994 183 L HA -0.215 4.125 4.340 0.001 0.000 0.208 183 L C 2.552 179.524 176.870 0.170 0.000 1.071 183 L CA 0.731 55.611 54.840 0.067 0.000 0.745 183 L CB -0.448 41.575 42.059 -0.059 0.000 0.892 183 L HN 0.234 nan 8.230 nan 0.000 0.431 184 L N -0.192 120.991 121.223 -0.066 0.000 2.012 184 L HA -0.211 4.130 4.340 0.001 0.000 0.210 184 L C 1.750 178.611 176.870 -0.016 0.000 1.073 184 L CA 1.570 56.340 54.840 -0.117 0.000 0.748 184 L CB -0.680 40.929 42.059 -0.751 0.000 0.891 184 L HN 0.207 nan 8.230 nan 0.000 0.431 185 E N -1.390 118.782 120.200 -0.047 0.000 2.594 185 E HA 0.064 4.414 4.350 0.001 0.000 0.300 185 E C 0.736 177.394 176.600 0.097 0.000 1.568 185 E CA 0.194 56.678 56.400 0.139 0.000 1.811 185 E CB -0.156 29.655 29.700 0.185 0.000 1.458 185 E HN 0.231 nan 8.360 nan 0.000 0.470 186 S N 0.473 116.229 115.700 0.094 0.000 2.284 186 S HA 0.028 4.498 4.470 0.001 0.000 0.213 186 S C -0.673 173.946 174.600 0.032 0.000 0.861 186 S CA -0.405 57.832 58.200 0.062 0.000 1.663 186 S CB 0.231 63.468 63.200 0.060 0.000 1.253 186 S HN 0.416 nan 8.310 nan 0.000 0.584 187 E N 0.544 120.765 120.200 0.034 0.000 2.388 187 E HA 0.327 4.677 4.350 0.001 0.000 0.281 187 E C -2.251 174.224 176.600 -0.208 0.000 1.046 187 E CA -0.470 55.848 56.400 -0.136 0.000 0.825 187 E CB 1.551 31.103 29.700 -0.246 0.000 1.243 187 E HN 0.175 nan 8.360 nan 0.000 0.438 188 D N 1.367 121.566 120.400 -0.334 0.000 2.225 188 D HA 0.500 5.140 4.640 0.001 0.000 0.249 188 D C -1.462 174.549 176.300 -0.482 0.000 1.052 188 D CA 0.124 53.989 54.000 -0.225 0.000 0.909 188 D CB 0.647 41.374 40.800 -0.120 0.000 1.186 188 D HN 0.191 nan 8.370 nan 0.000 0.431 189 W N 0.978 122.274 121.300 -0.006 0.000 3.031 189 W HA 0.367 5.027 4.660 0.000 0.000 0.337 189 W C 0.284 176.799 176.519 -0.007 0.000 1.187 189 W CA -0.550 56.785 57.345 -0.016 0.000 1.166 189 W CB 1.330 30.769 29.460 -0.035 0.000 1.437 189 W HN 0.264 nan 8.180 nan 0.000 0.551 190 D N 0.475 121.020 120.400 0.241 0.000 2.422 190 D HA 0.177 4.817 4.640 0.001 0.000 0.218 190 D C -0.522 175.850 176.300 0.120 0.000 1.047 190 D CA 0.584 54.675 54.000 0.150 0.000 0.885 190 D CB 1.258 42.132 40.800 0.124 0.000 1.035 190 D HN 0.135 nan 8.370 nan 0.000 0.502 191 L N 0.390 121.661 121.223 0.080 0.000 2.545 191 L HA 0.422 4.762 4.340 0.001 0.000 0.258 191 L C -2.010 174.807 176.870 -0.088 0.000 0.942 191 L CA -0.826 53.973 54.840 -0.068 0.000 0.855 191 L CB 2.549 44.391 42.059 -0.361 0.000 1.374 191 L HN -0.267 nan 8.230 nan 0.000 0.411 192 V N 5.344 125.210 119.914 -0.079 0.000 2.443 192 V HA 0.601 4.721 4.120 0.001 0.000 0.293 192 V C -1.144 174.972 176.094 0.037 0.000 1.021 192 V CA -0.249 61.996 62.300 -0.092 0.000 0.848 192 V CB 1.205 32.929 31.823 -0.166 0.000 0.998 192 V HN 0.750 nan 8.190 nan 0.000 0.424 196 G N 6.011 114.774 108.800 -0.061 0.000 2.554 196 G HA2 0.716 4.676 3.960 0.001 0.000 0.306 196 G HA3 0.716 4.676 3.960 0.001 0.000 0.306 196 G C -3.423 171.499 174.900 0.036 0.000 1.320 196 G CA -0.361 44.755 45.100 0.025 0.000 0.800 196 G HN 0.686 nan 8.290 nan 0.000 0.481 197 P HA 0.117 nan 4.420 nan 0.000 0.267 197 P C 1.286 178.601 177.300 0.025 0.000 1.205 197 P CA -0.054 63.077 63.100 0.051 0.000 0.765 197 P CB 1.761 33.500 31.700 0.066 0.000 0.828 198 V N 4.250 124.167 119.914 0.005 0.000 2.363 198 V HA -0.272 3.848 4.120 0.001 0.000 0.254 198 V C 2.363 178.457 176.094 -0.001 0.000 1.074 198 V CA 2.988 65.283 62.300 -0.008 0.000 1.069 198 V CB -1.374 30.442 31.823 -0.013 0.000 0.659 198 V HN 0.822 nan 8.190 nan 0.000 0.455 199 G N -0.985 107.823 108.800 0.013 0.000 2.446 199 G HA2 -0.256 3.704 3.960 0.001 0.000 0.217 199 G HA3 -0.256 3.704 3.960 0.001 0.000 0.217 199 G C 1.290 176.203 174.900 0.021 0.000 1.168 199 G CA 0.983 46.093 45.100 0.017 0.000 0.771 199 G HN 0.595 nan 8.290 nan 0.000 0.551 200 D N 0.077 120.495 120.400 0.031 0.000 2.317 200 D HA -0.018 4.623 4.640 0.001 0.000 0.211 200 D C 2.607 178.911 176.300 0.006 0.000 0.966 200 D CA 0.424 54.436 54.000 0.020 0.000 0.876 200 D CB 0.025 40.845 40.800 0.033 0.000 0.927 200 D HN 0.446 nan 8.370 nan 0.000 0.519 201 Q N 0.733 120.534 119.800 0.002 0.000 2.049 201 Q HA -0.061 4.280 4.340 0.001 0.000 0.198 201 Q C 1.997 178.019 176.000 0.035 0.000 0.971 201 Q CA 0.780 56.580 55.803 -0.005 0.000 0.833 201 Q CB 0.028 28.744 28.738 -0.036 0.000 0.896 201 Q HN 0.228 nan 8.270 nan 0.000 0.434 202 K N 0.697 121.110 120.400 0.022 0.000 2.152 202 K HA -0.178 4.143 4.320 0.001 0.000 0.206 202 K C 2.141 178.808 176.600 0.111 0.000 1.048 202 K CA 1.198 57.515 56.287 0.050 0.000 0.933 202 K CB -0.006 32.503 32.500 0.015 0.000 0.721 202 K HN 0.294 nan 8.250 nan 0.000 0.447 203 Q N 0.299 120.138 119.800 0.065 0.000 2.020 203 Q HA -0.082 4.258 4.340 0.001 0.000 0.198 203 Q C 2.281 178.310 176.000 0.050 0.000 0.974 203 Q CA 1.097 56.931 55.803 0.052 0.000 0.829 203 Q CB -0.163 28.586 28.738 0.018 0.000 0.894 203 Q HN 0.086 nan 8.270 nan 0.000 0.433 204 V N 1.103 121.035 119.914 0.031 0.000 2.469 204 V HA -0.257 3.863 4.120 0.001 0.000 0.251 204 V C 1.961 178.074 176.094 0.032 0.000 1.064 204 V CA 1.809 64.108 62.300 -0.002 0.000 1.066 204 V CB -0.610 31.194 31.823 -0.033 0.000 0.667 204 V HN 0.294 nan 8.190 nan 0.000 0.461 205 F N 0.981 120.906 119.950 -0.042 0.000 2.163 205 F HA -0.099 4.428 4.527 0.001 0.000 0.297 205 F C 2.438 178.238 175.800 0.000 0.000 1.094 205 F CA 1.503 59.489 58.000 -0.023 0.000 1.290 205 F CB -0.112 38.876 39.000 -0.019 0.000 1.017 205 F HN 0.095 nan 8.300 nan 0.000 0.483 206 E N 0.280 120.557 120.200 0.128 0.000 2.187 206 E HA -0.185 4.165 4.350 0.001 0.000 0.199 206 E C 2.395 178.956 176.600 -0.065 0.000 1.004 206 E CA 1.359 57.784 56.400 0.041 0.000 0.813 206 E CB -0.674 29.074 29.700 0.080 0.000 0.736 206 E HN 0.377 nan 8.360 nan 0.000 0.468 207 V N 0.263 120.139 119.914 -0.064 0.000 2.326 207 V HA -0.115 4.005 4.120 0.001 0.000 0.238 207 V C 2.372 178.453 176.094 -0.022 0.000 1.038 207 V CA 1.161 63.450 62.300 -0.019 0.000 1.032 207 V CB -0.573 31.223 31.823 -0.045 0.000 0.675 207 V HN 0.098 nan 8.190 nan 0.000 0.467 208 V N 1.988 121.810 119.914 -0.153 0.000 2.439 208 V HA -0.333 3.787 4.120 0.001 0.000 0.253 208 V C 2.587 178.599 176.094 -0.136 0.000 1.074 208 V CA 2.841 65.046 62.300 -0.159 0.000 1.076 208 V CB -0.714 30.990 31.823 -0.199 0.000 0.664 208 V HN 0.831 nan 8.190 nan 0.000 0.461 209 K N -0.203 119.953 120.400 -0.407 0.000 2.362 209 K HA -0.197 4.123 4.320 0.001 0.000 0.200 209 K C 1.799 178.318 176.600 -0.136 0.000 1.046 209 K CA 1.823 57.867 56.287 -0.405 0.000 0.952 209 K CB -0.310 31.756 32.500 -0.724 0.000 0.753 209 K HN 0.487 nan 8.250 nan 0.000 0.466 210 E N 0.270 120.457 120.200 -0.022 0.000 2.418 210 E HA -0.101 4.249 4.350 0.001 0.000 0.197 210 E C 0.153 176.617 176.600 -0.227 0.000 1.026 210 E CA 0.798 57.151 56.400 -0.078 0.000 0.862 210 E CB 0.095 29.780 29.700 -0.025 0.000 0.799 210 E HN 0.552 nan 8.360 nan 0.000 0.518 211 Y N -1.855 118.399 120.300 -0.076 0.000 2.557 211 Y HA 0.377 4.927 4.550 0.000 0.000 0.247 211 Y C 1.564 177.452 175.900 -0.020 0.000 1.164 211 Y CA -0.036 58.045 58.100 -0.032 0.000 1.218 211 Y CB 0.787 39.243 38.460 -0.007 0.000 1.210 211 Y HN 0.082 nan 8.280 nan 0.000 0.529 212 G N 0.164 109.006 108.800 0.071 0.000 2.270 212 G HA2 -0.337 3.624 3.960 0.001 0.000 0.268 212 G HA3 -0.337 3.624 3.960 0.001 0.000 0.268 212 G C 0.281 175.221 174.900 0.066 0.000 0.982 212 G CA 0.447 45.575 45.100 0.048 0.000 0.628 212 G HN 0.153 nan 8.290 nan 0.000 0.544 213 V N 3.750 123.719 119.914 0.091 0.000 2.599 213 V HA 0.305 4.425 4.120 0.001 0.000 0.300 213 V C -0.272 175.853 176.094 0.052 0.000 1.034 213 V CA -0.421 61.929 62.300 0.083 0.000 1.115 213 V CB 0.771 32.646 31.823 0.088 0.000 0.934 213 V HN 0.373 nan 8.190 nan 0.000 0.485 217 V N -0.821 119.116 119.914 0.038 0.000 3.229 217 V HA 0.648 4.769 4.120 0.001 0.000 0.310 217 V C 0.393 176.482 176.094 -0.009 0.000 1.206 217 V CA -0.665 61.540 62.300 -0.157 0.000 1.051 217 V CB 1.158 32.909 31.823 -0.121 0.000 1.183 217 V HN 0.848 nan 8.190 nan 0.000 0.466 218 D N 0.741 121.094 120.400 -0.079 0.000 2.393 218 D HA 0.494 5.134 4.640 0.001 0.000 0.246 218 D C -0.167 176.166 176.300 0.055 0.000 1.275 218 D CA 0.168 54.199 54.000 0.051 0.000 0.979 218 D CB 1.427 42.229 40.800 0.004 0.000 1.101 218 D HN 1.052 nan 8.370 nan 0.000 0.505 219 L N 0.000 121.260 121.223 0.062 0.000 2.949 219 L HA 0.000 4.340 4.340 0.001 0.000 0.249 219 L CA 0.000 54.865 54.840 0.042 0.000 0.813 219 L CB 0.000 42.089 42.059 0.049 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502