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 1nx2_1_A DATA FIRST_RESID 94 DATA SEQUENCE EEVRQFRRLF AQLAGDDMEV SATELMNILN KVVTRHPDLK TDGFGIDTCR DATA SEQUENCE SMVAVMDSDT TGKLGFEEFK YLWNNIKKWQ AIYKQFDVDR SGTIGSSELP DATA SEQUENCE GAFEAAGFHL NEHLYSMIIR RYSDEGGNMD FDNFISCLVR LDAMFRAFKS DATA SEQUENCE LDKDGTGQIQ VNIQEWLQLT MYS 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 94 E HA 0.000 nan 4.350 nan 0.000 0.291 94 E C 0.000 176.638 176.600 0.063 0.000 1.382 94 E CA 0.000 56.427 56.400 0.045 0.000 0.976 94 E CB 0.000 29.725 29.700 0.041 0.000 0.812 95 E N 0.916 121.158 120.200 0.069 0.000 2.077 95 E HA -0.156 4.197 4.350 0.006 0.000 0.193 95 E C 1.724 178.408 176.600 0.140 0.000 0.989 95 E CA 1.578 58.035 56.400 0.095 0.000 0.800 95 E CB 0.180 29.923 29.700 0.073 0.000 0.746 95 E HN 0.317 nan 8.360 nan 0.000 0.452 96 V N 1.349 121.337 119.914 0.124 0.000 2.287 96 V HA -0.300 3.824 4.120 0.006 0.000 0.248 96 V C 2.202 178.405 176.094 0.183 0.000 1.053 96 V CA 2.033 64.437 62.300 0.173 0.000 1.027 96 V CB -0.451 31.447 31.823 0.125 0.000 0.646 96 V HN 0.138 nan 8.190 nan 0.000 0.447 97 R N 0.023 120.587 120.500 0.106 0.000 2.081 97 R HA -0.099 4.244 4.340 0.006 0.000 0.235 97 R C 2.289 178.628 176.300 0.065 0.000 1.131 97 R CA 1.108 57.244 56.100 0.061 0.000 0.960 97 R CB -0.715 29.605 30.300 0.033 0.000 0.856 97 R HN 0.466 nan 8.270 nan 0.000 0.436 98 Q N -0.788 119.070 119.800 0.095 0.000 2.230 98 Q HA -0.045 4.299 4.340 0.006 0.000 0.202 98 Q C 1.872 177.948 176.000 0.125 0.000 0.963 98 Q CA 0.919 56.774 55.803 0.087 0.000 0.866 98 Q CB -0.259 28.535 28.738 0.093 0.000 0.931 98 Q HN 0.299 nan 8.270 nan 0.000 0.452 99 F N 1.506 121.496 119.950 0.065 0.000 2.186 99 F HA -0.122 4.408 4.527 0.005 0.000 0.299 99 F C 2.452 178.358 175.800 0.177 0.000 1.090 99 F CA 1.212 59.270 58.000 0.095 0.000 1.307 99 F CB -0.051 39.023 39.000 0.124 0.000 1.019 99 F HN -0.055 nan 8.300 nan 0.000 0.489 100 R N 0.473 121.008 120.500 0.058 0.000 2.091 100 R HA -0.128 4.216 4.340 0.006 0.000 0.238 100 R C 2.453 178.655 176.300 -0.163 0.000 1.136 100 R CA 1.693 57.685 56.100 -0.180 0.000 0.959 100 R CB -0.254 29.904 30.300 -0.235 0.000 0.856 100 R HN 0.194 nan 8.270 nan 0.000 0.437 101 R N -0.058 120.379 120.500 -0.106 0.000 2.075 101 R HA -0.116 4.227 4.340 0.006 0.000 0.232 101 R C 2.272 178.487 176.300 -0.141 0.000 1.126 101 R CA 1.293 57.330 56.100 -0.105 0.000 0.963 101 R CB -0.643 29.620 30.300 -0.063 0.000 0.858 101 R HN 0.231 nan 8.270 nan 0.000 0.435 102 L N 0.699 121.829 121.223 -0.155 0.000 2.042 102 L HA -0.177 4.166 4.340 0.006 0.000 0.210 102 L C 2.115 178.796 176.870 -0.315 0.000 1.076 102 L CA 1.617 56.334 54.840 -0.205 0.000 0.749 102 L CB -0.661 41.281 42.059 -0.195 0.000 0.893 102 L HN 0.037 nan 8.230 nan 0.000 0.432 103 F N 0.471 120.110 119.950 -0.517 0.000 2.102 103 F HA -0.168 4.363 4.527 0.007 0.000 0.298 103 F C 2.309 177.877 175.800 -0.388 0.000 1.105 103 F CA 1.697 59.357 58.000 -0.567 0.000 1.239 103 F CB -0.838 37.948 39.000 -0.357 0.000 0.991 103 F HN 0.143 nan 8.300 nan 0.000 0.474 104 A N 0.326 122.918 122.820 -0.379 0.000 1.940 104 A HA -0.262 4.062 4.320 0.006 0.000 0.219 104 A C 2.316 179.667 177.584 -0.388 0.000 1.176 104 A CA 1.820 53.622 52.037 -0.392 0.000 0.631 104 A CB -1.071 17.819 19.000 -0.184 0.000 0.814 104 A HN 0.610 nan 8.150 nan 0.000 0.446 105 Q N -0.042 119.573 119.800 -0.309 0.000 2.046 105 Q HA -0.118 4.226 4.340 0.006 0.000 0.200 105 Q C 2.063 177.893 176.000 -0.285 0.000 0.975 105 Q CA 1.670 57.328 55.803 -0.240 0.000 0.836 105 Q CB -0.276 28.359 28.738 -0.172 0.000 0.896 105 Q HN 0.691 nan 8.270 nan 0.000 0.428 106 L N 0.276 121.271 121.223 -0.380 0.000 2.072 106 L HA -0.095 4.249 4.340 0.006 0.000 0.205 106 L C 2.642 179.252 176.870 -0.433 0.000 1.079 106 L CA 0.964 55.581 54.840 -0.371 0.000 0.752 106 L CB -0.671 41.138 42.059 -0.417 0.000 0.906 106 L HN 0.193 nan 8.230 nan 0.000 0.436 107 A N -0.143 122.265 122.820 -0.686 0.000 1.972 107 A HA 0.112 4.436 4.320 0.006 0.000 0.219 107 A C 1.629 179.001 177.584 -0.354 0.000 1.169 107 A CA 1.226 52.888 52.037 -0.626 0.000 0.635 107 A CB -0.845 17.542 19.000 -1.023 0.000 0.810 107 A HN 0.526 nan 8.150 nan 0.000 0.446 108 G N -0.542 108.071 108.800 -0.312 0.000 2.564 108 G HA2 -0.363 3.600 3.960 0.006 0.000 0.273 108 G HA3 -0.363 3.600 3.960 0.006 0.000 0.273 108 G C 0.394 175.201 174.900 -0.155 0.000 1.242 108 G CA 0.440 45.422 45.100 -0.196 0.000 0.951 108 G HN 0.284 nan 8.290 nan 0.000 0.564 109 D N 1.202 121.537 120.400 -0.107 0.000 2.133 109 D HA -0.110 4.534 4.640 0.006 0.000 0.192 109 D C 1.975 178.234 176.300 -0.067 0.000 1.001 109 D CA 2.153 56.106 54.000 -0.077 0.000 0.844 109 D CB -0.422 40.344 40.800 -0.057 0.000 0.944 109 D HN 0.722 nan 8.370 nan 0.000 0.447 110 D N -0.643 119.718 120.400 -0.066 0.000 2.325 110 D HA -0.020 4.624 4.640 0.006 0.000 0.225 110 D C 0.807 177.080 176.300 -0.044 0.000 1.096 110 D CA -0.098 53.877 54.000 -0.042 0.000 0.844 110 D CB -0.512 40.273 40.800 -0.025 0.000 0.925 110 D HN 0.144 nan 8.370 nan 0.000 0.513 111 M N -0.727 118.818 119.600 -0.092 0.000 2.703 111 M HA -0.245 4.239 4.480 0.006 0.000 0.186 111 M C -0.753 175.513 176.300 -0.056 0.000 0.582 111 M CA 1.171 56.405 55.300 -0.110 0.000 0.578 111 M CB -1.379 31.203 32.600 -0.030 0.000 2.115 111 M HN 0.189 nan 8.290 nan 0.000 0.611 112 E N -0.653 119.504 120.200 -0.072 0.000 2.367 112 E HA 0.576 4.929 4.350 0.006 0.000 0.273 112 E C -0.841 175.715 176.600 -0.072 0.000 0.903 112 E CA -0.880 55.552 56.400 0.054 0.000 0.764 112 E CB 2.887 32.654 29.700 0.112 0.000 1.252 112 E HN -0.027 nan 8.360 nan 0.000 0.446 113 V N 2.504 122.421 119.914 0.004 0.000 2.406 113 V HA 0.106 4.229 4.120 0.006 0.000 0.272 113 V C 0.498 176.623 176.094 0.052 0.000 1.043 113 V CA -0.147 62.124 62.300 -0.049 0.000 0.915 113 V CB 0.878 32.666 31.823 -0.059 0.000 0.988 113 V HN 0.737 nan 8.190 nan 0.000 0.466 114 S N 4.896 120.608 115.700 0.021 0.000 2.655 114 S HA 0.554 5.028 4.470 0.006 0.000 0.265 114 S C 1.412 176.052 174.600 0.066 0.000 1.240 114 S CA 0.021 58.249 58.200 0.047 0.000 0.986 114 S CB 1.533 64.749 63.200 0.026 0.000 0.985 114 S HN 0.905 nan 8.310 nan 0.000 0.562 115 A N 0.717 123.577 122.820 0.065 0.000 1.933 115 A HA 0.017 4.341 4.320 0.006 0.000 0.218 115 A C 2.199 179.823 177.584 0.067 0.000 1.175 115 A CA 1.970 54.049 52.037 0.070 0.000 0.628 115 A CB -1.804 17.231 19.000 0.059 0.000 0.814 115 A HN 0.860 nan 8.150 nan 0.000 0.444 116 T N -0.144 114.442 114.554 0.053 0.000 2.777 116 T HA -0.104 4.250 4.350 0.006 0.000 0.266 116 T C 1.754 176.482 174.700 0.046 0.000 1.040 116 T CA 1.604 63.734 62.100 0.049 0.000 1.141 116 T CB -0.206 68.683 68.868 0.035 0.000 0.868 116 T HN 0.657 nan 8.240 nan 0.000 0.444 117 E N 0.508 120.727 120.200 0.031 0.000 2.106 117 E HA -0.075 4.279 4.350 0.006 0.000 0.192 117 E C 2.087 178.723 176.600 0.060 0.000 0.984 117 E CA 0.655 57.064 56.400 0.015 0.000 0.806 117 E CB -0.186 29.491 29.700 -0.038 0.000 0.750 117 E HN 0.227 nan 8.360 nan 0.000 0.458 118 L N 0.857 122.137 121.223 0.096 0.000 2.027 118 L HA -0.146 4.198 4.340 0.006 0.000 0.206 118 L C 2.304 179.230 176.870 0.094 0.000 1.074 118 L CA 1.697 56.628 54.840 0.151 0.000 0.745 118 L CB -0.403 41.751 42.059 0.158 0.000 0.898 118 L HN 0.160 nan 8.230 nan 0.000 0.433 119 M N -0.551 119.096 119.600 0.079 0.000 2.082 119 M HA -0.272 4.211 4.480 0.006 0.000 0.258 119 M C 1.866 178.228 176.300 0.102 0.000 1.069 119 M CA 2.174 57.529 55.300 0.091 0.000 1.102 119 M CB -0.359 32.309 32.600 0.114 0.000 1.336 119 M HN 0.396 nan 8.290 nan 0.000 0.404 120 N N 0.786 119.540 118.700 0.091 0.000 2.120 120 N HA -0.154 4.590 4.740 0.006 0.000 0.188 120 N C 1.647 177.221 175.510 0.108 0.000 1.024 120 N CA 1.577 54.681 53.050 0.090 0.000 0.852 120 N CB -0.654 37.870 38.487 0.062 0.000 1.003 120 N HN 0.416 nan 8.380 nan 0.000 0.424 121 I N 1.260 121.907 120.570 0.127 0.000 2.353 121 I HA -0.077 4.097 4.170 0.006 0.000 0.248 121 I C 1.953 178.189 176.117 0.198 0.000 1.119 121 I CA 0.798 62.210 61.300 0.187 0.000 1.417 121 I CB -0.270 37.889 38.000 0.265 0.000 1.078 121 I HN 0.044 nan 8.210 nan 0.000 0.421 122 L N 0.261 121.550 121.223 0.109 0.000 2.056 122 L HA -0.198 4.146 4.340 0.006 0.000 0.207 122 L C 2.228 179.185 176.870 0.145 0.000 1.078 122 L CA 1.232 56.052 54.840 -0.033 0.000 0.749 122 L CB -0.904 40.823 42.059 -0.553 0.000 0.901 122 L HN 0.293 nan 8.230 nan 0.000 0.433 123 N N 0.406 119.230 118.700 0.205 0.000 2.188 123 N HA -0.195 4.549 4.740 0.006 0.000 0.184 123 N C 1.770 177.387 175.510 0.180 0.000 1.018 123 N CA 1.107 54.312 53.050 0.257 0.000 0.858 123 N CB -0.140 38.477 38.487 0.217 0.000 0.989 123 N HN 0.298 nan 8.380 nan 0.000 0.426 124 K N 0.942 121.429 120.400 0.146 0.000 2.283 124 K HA 0.001 4.324 4.320 0.006 0.000 0.202 124 K C 1.474 178.147 176.600 0.121 0.000 1.048 124 K CA 0.688 57.045 56.287 0.117 0.000 0.948 124 K CB 0.232 32.795 32.500 0.106 0.000 0.742 124 K HN -0.095 nan 8.250 nan 0.000 0.458 125 V N 0.611 120.621 119.914 0.161 0.000 2.599 125 V HA -0.129 3.995 4.120 0.006 0.000 0.245 125 V C 2.152 178.358 176.094 0.186 0.000 1.046 125 V CA 1.146 63.549 62.300 0.172 0.000 1.065 125 V CB 0.584 32.533 31.823 0.210 0.000 0.703 125 V HN 0.366 nan 8.190 nan 0.000 0.464 126 V N -2.267 117.775 119.914 0.214 0.000 2.515 126 V HA -0.190 3.933 4.120 0.006 0.000 0.250 126 V C 2.205 178.364 176.094 0.108 0.000 1.058 126 V CA 2.355 64.775 62.300 0.200 0.000 1.064 126 V CB -1.606 30.395 31.823 0.297 0.000 0.675 126 V HN 0.497 nan 8.190 nan 0.000 0.461 127 T N 0.686 115.291 114.554 0.085 0.000 2.803 127 T HA -0.157 4.197 4.350 0.006 0.000 0.269 127 T C 1.872 176.548 174.700 -0.041 0.000 1.052 127 T CA 2.020 64.139 62.100 0.032 0.000 1.136 127 T CB -0.400 68.491 68.868 0.038 0.000 0.864 127 T HN 0.551 nan 8.240 nan 0.000 0.467 128 R N 0.578 121.007 120.500 -0.119 0.000 2.339 128 R HA 0.025 4.369 4.340 0.006 0.000 0.199 128 R C 0.052 176.014 176.300 -0.564 0.000 1.018 128 R CA 0.570 56.480 56.100 -0.316 0.000 1.036 128 R CB 0.061 30.127 30.300 -0.391 0.000 0.899 128 R HN 0.467 nan 8.270 nan 0.000 0.473 129 H N -0.134 118.909 119.070 -0.046 0.000 2.429 129 H HA 0.135 4.697 4.556 0.011 0.000 0.231 129 H C -1.916 173.357 175.328 -0.090 0.000 1.416 129 H CA -2.017 53.978 56.048 -0.088 0.000 1.443 129 H CB 1.273 30.937 29.762 -0.164 0.000 1.591 129 H HN 0.001 nan 8.280 nan 0.000 0.507 130 P HA -0.144 nan 4.420 nan 0.000 0.223 130 P C 0.875 178.182 177.300 0.012 0.000 1.144 130 P CA 0.968 64.075 63.100 0.011 0.000 0.783 130 P CB 0.344 32.047 31.700 0.004 0.000 0.771 131 D N -0.290 120.120 120.400 0.017 0.000 2.378 131 D HA -0.065 4.578 4.640 0.006 0.000 0.227 131 D C 0.538 176.840 176.300 0.002 0.000 1.012 131 D CA 0.307 54.315 54.000 0.014 0.000 0.905 131 D CB -0.384 40.426 40.800 0.017 0.000 0.895 131 D HN 0.285 nan 8.370 nan 0.000 0.532 132 L N 1.065 122.253 121.223 -0.058 0.000 2.356 132 L HA 0.212 4.556 4.340 0.006 0.000 0.264 132 L C 0.327 177.177 176.870 -0.034 0.000 1.029 132 L CA -0.872 53.875 54.840 -0.155 0.000 0.897 132 L CB 1.419 43.114 42.059 -0.606 0.000 1.256 132 L HN -0.241 nan 8.230 nan 0.000 0.444 133 K N 2.405 122.851 120.400 0.076 0.000 2.451 133 K HA 0.271 4.594 4.320 0.006 0.000 0.280 133 K C -0.292 176.361 176.600 0.088 0.000 1.020 133 K CA 0.501 56.835 56.287 0.079 0.000 1.008 133 K CB 0.955 33.512 32.500 0.095 0.000 0.917 133 K HN 0.577 nan 8.250 nan 0.000 0.478 134 T N 1.790 116.374 114.554 0.050 0.000 2.977 134 T HA 0.115 4.469 4.350 0.006 0.000 0.345 134 T C -0.398 174.304 174.700 0.003 0.000 1.562 134 T CA -0.672 61.440 62.100 0.020 0.000 1.090 134 T CB 0.712 69.583 68.868 0.004 0.000 1.383 134 T HN 0.615 nan 8.240 nan 0.000 0.484 135 D N 1.518 121.906 120.400 -0.021 0.000 2.328 135 D HA 0.397 5.041 4.640 0.006 0.000 0.221 135 D C 1.067 177.360 176.300 -0.011 0.000 1.072 135 D CA 0.586 54.581 54.000 -0.008 0.000 0.850 135 D CB -0.298 40.497 40.800 -0.007 0.000 0.922 135 D HN 1.287 nan 8.370 nan 0.000 0.516 136 G N 0.003 108.777 108.800 -0.042 0.000 2.663 136 G HA2 -0.134 3.830 3.960 0.006 0.000 0.686 136 G HA3 -0.134 3.830 3.960 0.006 0.000 0.686 136 G C -1.113 173.730 174.900 -0.095 0.000 1.288 136 G CA -0.999 44.097 45.100 -0.006 0.000 0.836 136 G HN 0.105 nan 8.290 nan 0.000 0.584 137 F N 2.066 122.065 119.950 0.082 0.000 2.368 137 F HA 0.514 5.043 4.527 0.003 0.000 0.362 137 F C 1.495 177.331 175.800 0.060 0.000 1.137 137 F CA 0.655 58.697 58.000 0.069 0.000 1.161 137 F CB 1.194 40.241 39.000 0.078 0.000 1.265 137 F HN 0.747 nan 8.300 nan 0.000 0.530 138 G N 2.564 111.460 108.800 0.160 0.000 2.606 138 G HA2 0.160 4.124 3.960 0.006 0.000 0.252 138 G HA3 0.160 4.124 3.960 0.006 0.000 0.252 138 G C 0.974 175.952 174.900 0.130 0.000 1.206 138 G CA -0.416 44.754 45.100 0.117 0.000 0.861 138 G HN 0.685 nan 8.290 nan 0.000 0.561 139 I N -0.034 120.594 120.570 0.095 0.000 2.226 139 I HA -0.133 4.041 4.170 0.006 0.000 0.245 139 I C 2.064 178.225 176.117 0.073 0.000 1.100 139 I CA 1.533 62.883 61.300 0.083 0.000 1.374 139 I CB -0.205 37.833 38.000 0.063 0.000 1.057 139 I HN 0.516 nan 8.210 nan 0.000 0.413 140 D N -0.346 120.090 120.400 0.060 0.000 2.117 140 D HA -0.172 4.472 4.640 0.006 0.000 0.197 140 D C 2.098 178.430 176.300 0.055 0.000 0.987 140 D CA 1.941 55.968 54.000 0.046 0.000 0.829 140 D CB -0.340 40.479 40.800 0.031 0.000 0.961 140 D HN 0.362 nan 8.370 nan 0.000 0.460 141 T N 0.380 114.983 114.554 0.080 0.000 2.746 141 T HA -0.125 4.228 4.350 0.006 0.000 0.267 141 T C 2.233 177.004 174.700 0.117 0.000 1.039 141 T CA 0.772 62.935 62.100 0.106 0.000 1.142 141 T CB -0.307 68.650 68.868 0.148 0.000 0.866 141 T HN 0.244 nan 8.240 nan 0.000 0.444 142 C N 1.117 120.493 119.300 0.127 0.000 2.435 142 C HA 0.057 4.521 4.460 0.006 0.000 0.279 142 C C 2.783 177.810 174.990 0.061 0.000 1.321 142 C CA 0.266 59.346 59.018 0.102 0.000 1.752 142 C CB -0.965 26.839 27.740 0.106 0.000 1.959 142 C HN 0.530 nan 8.230 nan 0.000 0.500 143 R N 0.615 121.144 120.500 0.047 0.000 2.115 143 R HA -0.099 4.245 4.340 0.006 0.000 0.226 143 R C 2.464 178.747 176.300 -0.030 0.000 1.100 143 R CA 1.465 57.575 56.100 0.016 0.000 0.980 143 R CB -0.391 29.922 30.300 0.022 0.000 0.875 143 R HN 0.528 nan 8.270 nan 0.000 0.445 144 S N 0.589 116.282 115.700 -0.013 0.000 2.368 144 S HA -0.104 4.370 4.470 0.006 0.000 0.224 144 S C 1.969 176.541 174.600 -0.047 0.000 1.029 144 S CA 0.995 59.170 58.200 -0.042 0.000 0.988 144 S CB 0.040 63.240 63.200 -0.000 0.000 0.838 144 S HN 0.188 nan 8.310 nan 0.000 0.462 145 M N 0.551 120.154 119.600 0.005 0.000 2.175 145 M HA -0.053 4.430 4.480 0.006 0.000 0.264 145 M C 2.160 178.465 176.300 0.009 0.000 1.063 145 M CA 1.167 56.478 55.300 0.019 0.000 1.119 145 M CB -0.440 32.190 32.600 0.050 0.000 1.377 145 M HN 0.244 nan 8.290 nan 0.000 0.415 146 V N 0.356 120.273 119.914 0.006 0.000 2.307 146 V HA -0.242 3.882 4.120 0.006 0.000 0.245 146 V C 2.631 178.682 176.094 -0.071 0.000 1.045 146 V CA 2.035 64.345 62.300 0.017 0.000 1.024 146 V CB -1.104 30.745 31.823 0.042 0.000 0.651 146 V HN 0.506 nan 8.190 nan 0.000 0.449 147 A N -0.564 122.114 122.820 -0.237 0.000 1.883 147 A HA -0.203 4.121 4.320 0.006 0.000 0.217 147 A C 2.410 179.724 177.584 -0.450 0.000 1.186 147 A CA 2.182 53.817 52.037 -0.670 0.000 0.624 147 A CB -0.871 17.516 19.000 -1.021 0.000 0.822 147 A HN 0.310 nan 8.150 nan 0.000 0.444 148 V N -0.310 119.463 119.914 -0.235 0.000 2.594 148 V HA -0.190 3.934 4.120 0.006 0.000 0.253 148 V C 2.232 178.326 176.094 0.001 0.000 1.069 148 V CA 1.814 64.058 62.300 -0.092 0.000 1.082 148 V CB -0.396 31.398 31.823 -0.048 0.000 0.680 148 V HN 0.519 nan 8.190 nan 0.000 0.469 149 M N -1.026 118.586 119.600 0.020 0.000 2.502 149 M HA 0.168 4.652 4.480 0.006 0.000 0.243 149 M C 0.691 177.043 176.300 0.086 0.000 1.130 149 M CA 0.370 55.718 55.300 0.080 0.000 1.055 149 M CB -0.636 32.032 32.600 0.113 0.000 1.457 149 M HN 0.236 nan 8.290 nan 0.000 0.488 150 D N 0.767 121.221 120.400 0.089 0.000 2.608 150 D HA 0.126 4.770 4.640 0.006 0.000 0.224 150 D C 0.768 177.169 176.300 0.168 0.000 1.123 150 D CA 0.132 54.224 54.000 0.153 0.000 1.030 150 D CB 0.415 41.353 40.800 0.229 0.000 1.093 150 D HN -0.015 nan 8.370 nan 0.000 0.497 151 S N 1.353 117.113 115.700 0.101 0.000 2.399 151 S HA -0.171 4.303 4.470 0.006 0.000 0.231 151 S C 1.179 175.817 174.600 0.065 0.000 1.022 151 S CA 1.154 59.398 58.200 0.073 0.000 0.983 151 S CB -0.074 63.141 63.200 0.024 0.000 0.803 151 S HN 0.662 nan 8.310 nan 0.000 0.480 152 D N 0.761 121.201 120.400 0.067 0.000 2.328 152 D HA 0.029 4.673 4.640 0.006 0.000 0.221 152 D C 0.590 176.921 176.300 0.052 0.000 1.072 152 D CA 0.693 54.723 54.000 0.050 0.000 0.850 152 D CB -1.205 39.622 40.800 0.046 0.000 0.922 152 D HN 0.308 nan 8.370 nan 0.000 0.516 153 T N -2.661 111.943 114.554 0.083 0.000 3.626 153 T HA -0.274 4.080 4.350 0.006 0.000 0.393 153 T C 0.874 175.603 174.700 0.049 0.000 0.765 153 T CA 1.266 63.403 62.100 0.061 0.000 2.006 153 T CB -3.066 65.774 68.868 -0.046 0.000 1.739 153 T HN 0.453 nan 8.240 nan 0.000 0.720 154 T N -3.091 111.517 114.554 0.090 0.000 3.044 154 T HA 0.516 4.870 4.350 0.006 0.000 0.250 154 T C 2.273 177.030 174.700 0.095 0.000 1.081 154 T CA 0.678 62.823 62.100 0.075 0.000 1.040 154 T CB 0.210 69.127 68.868 0.081 0.000 0.962 154 T HN 2.120 nan 8.240 nan 0.000 0.506 155 G N 1.224 110.116 108.800 0.153 0.000 2.217 155 G HA2 -0.204 3.760 3.960 0.006 0.000 0.246 155 G HA3 -0.204 3.760 3.960 0.006 0.000 0.246 155 G C -0.002 174.991 174.900 0.154 0.000 0.990 155 G CA 0.279 45.490 45.100 0.186 0.000 0.627 155 G HN 0.697 nan 8.290 nan 0.000 0.522 156 K N -0.785 119.696 120.400 0.135 0.000 2.469 156 K HA 0.704 5.027 4.320 0.006 0.000 0.268 156 K C -0.552 176.139 176.600 0.153 0.000 1.027 156 K CA -1.083 55.280 56.287 0.127 0.000 0.893 156 K CB 1.543 34.103 32.500 0.099 0.000 1.460 156 K HN 0.063 nan 8.250 nan 0.000 0.449 157 L N 1.788 123.122 121.223 0.186 0.000 2.260 157 L HA 0.329 4.673 4.340 0.006 0.000 0.289 157 L C 0.776 177.826 176.870 0.301 0.000 1.057 157 L CA -0.502 54.483 54.840 0.242 0.000 0.811 157 L CB 0.896 43.156 42.059 0.336 0.000 1.184 157 L HN 0.743 nan 8.230 nan 0.000 0.429 158 G N 1.000 109.925 108.800 0.208 0.000 2.588 158 G HA2 0.108 4.072 3.960 0.006 0.000 0.281 158 G HA3 0.108 4.072 3.960 0.006 0.000 0.281 158 G C 0.377 175.207 174.900 -0.116 0.000 1.236 158 G CA -0.389 44.821 45.100 0.184 0.000 0.969 158 G HN 0.578 nan 8.290 nan 0.000 0.504 159 F N 0.138 119.700 119.950 -0.646 0.000 2.065 159 F HA -0.127 4.404 4.527 0.005 0.000 0.298 159 F C 2.612 178.185 175.800 -0.378 0.000 1.112 159 F CA 2.325 59.636 58.000 -1.149 0.000 1.212 159 F CB 0.073 38.593 39.000 -0.800 0.000 0.975 159 F HN 0.399 nan 8.300 nan 0.000 0.476 160 E N 0.571 120.602 120.200 -0.282 0.000 2.051 160 E HA -0.217 4.137 4.350 0.006 0.000 0.192 160 E C 2.153 178.671 176.600 -0.137 0.000 0.991 160 E CA 1.710 57.963 56.400 -0.245 0.000 0.799 160 E CB -0.589 29.074 29.700 -0.062 0.000 0.748 160 E HN 0.622 nan 8.360 nan 0.000 0.449 161 E N 0.056 120.232 120.200 -0.039 0.000 2.085 161 E HA -0.187 4.167 4.350 0.006 0.000 0.194 161 E C 1.939 178.609 176.600 0.117 0.000 0.994 161 E CA 0.994 57.430 56.400 0.061 0.000 0.801 161 E CB -0.299 29.460 29.700 0.098 0.000 0.743 161 E HN 0.159 nan 8.360 nan 0.000 0.453 162 F N 2.096 122.004 119.950 -0.070 0.000 2.146 162 F HA -0.152 4.378 4.527 0.005 0.000 0.298 162 F C 2.282 178.117 175.800 0.059 0.000 1.096 162 F CA 1.540 59.554 58.000 0.023 0.000 1.275 162 F CB 0.020 39.035 39.000 0.025 0.000 1.008 162 F HN -0.218 nan 8.300 nan 0.000 0.480 163 K N -0.850 119.494 120.400 -0.094 0.000 2.026 163 K HA -0.290 4.034 4.320 0.006 0.000 0.208 163 K C 2.267 178.793 176.600 -0.123 0.000 1.048 163 K CA 1.872 58.100 56.287 -0.099 0.000 0.929 163 K CB -0.862 31.416 32.500 -0.370 0.000 0.713 163 K HN 0.406 nan 8.250 nan 0.000 0.439 164 Y N 1.516 121.699 120.300 -0.196 0.000 2.128 164 Y HA -0.259 4.295 4.550 0.007 0.000 0.284 164 Y C 2.060 177.831 175.900 -0.215 0.000 1.154 164 Y CA 1.688 59.680 58.100 -0.179 0.000 1.149 164 Y CB -0.499 37.888 38.460 -0.122 0.000 0.976 164 Y HN 0.156 nan 8.280 nan 0.000 0.505 165 L N -0.071 121.053 121.223 -0.164 0.000 1.989 165 L HA -0.233 4.111 4.340 0.006 0.000 0.211 165 L C 2.397 179.042 176.870 -0.375 0.000 1.071 165 L CA 2.218 56.901 54.840 -0.263 0.000 0.749 165 L CB -1.311 40.690 42.059 -0.097 0.000 0.890 165 L HN 0.585 nan 8.230 nan 0.000 0.431 166 W N 0.459 121.418 121.300 -0.569 0.000 2.335 166 W HA -0.272 4.390 4.660 0.003 0.000 0.311 166 W C 2.242 178.471 176.519 -0.482 0.000 1.213 166 W CA 1.910 58.934 57.345 -0.535 0.000 1.274 166 W CB -0.321 28.797 29.460 -0.570 0.000 1.148 166 W HN 0.359 nan 8.180 nan 0.000 0.498 167 N N 0.362 118.866 118.700 -0.328 0.000 2.188 167 N HA -0.175 4.569 4.740 0.006 0.000 0.184 167 N C 1.363 176.500 175.510 -0.622 0.000 1.018 167 N CA 1.566 54.367 53.050 -0.415 0.000 0.858 167 N CB -1.034 37.239 38.487 -0.357 0.000 0.989 167 N HN 0.403 nan 8.380 nan 0.000 0.426 168 N N 0.600 118.783 118.700 -0.860 0.000 2.120 168 N HA -0.022 4.722 4.740 0.006 0.000 0.188 168 N C 1.758 176.457 175.510 -1.352 0.000 1.024 168 N CA 0.670 52.878 53.050 -1.403 0.000 0.852 168 N CB 0.002 37.445 38.487 -1.739 0.000 1.003 168 N HN 0.171 nan 8.380 nan 0.000 0.424 169 I N 1.238 121.315 120.570 -0.821 0.000 2.286 169 I HA -0.275 3.899 4.170 0.006 0.000 0.248 169 I C 2.480 178.396 176.117 -0.336 0.000 1.115 169 I CA 1.048 62.085 61.300 -0.438 0.000 1.392 169 I CB -0.244 37.495 38.000 -0.436 0.000 1.065 169 I HN 0.189 nan 8.210 nan 0.000 0.418 170 K N 1.729 121.844 120.400 -0.475 0.000 2.057 170 K HA -0.254 4.069 4.320 0.006 0.000 0.207 170 K C 2.243 178.724 176.600 -0.198 0.000 1.049 170 K CA 1.665 57.755 56.287 -0.329 0.000 0.931 170 K CB -0.051 32.246 32.500 -0.337 0.000 0.714 170 K HN 0.130 nan 8.250 nan 0.000 0.440 171 K N -0.458 119.765 120.400 -0.295 0.000 2.057 171 K HA -0.134 4.190 4.320 0.006 0.000 0.206 171 K C 1.683 178.319 176.600 0.059 0.000 1.050 171 K CA 1.345 57.521 56.287 -0.185 0.000 0.935 171 K CB -0.065 32.229 32.500 -0.344 0.000 0.715 171 K HN 0.252 nan 8.250 nan 0.000 0.439 172 W N 1.560 122.870 121.300 0.016 0.000 2.584 172 W HA 0.006 4.669 4.660 0.005 0.000 0.264 172 W C 2.050 178.769 176.519 0.334 0.000 1.264 172 W CA 0.320 57.765 57.345 0.167 0.000 1.306 172 W CB -0.724 28.777 29.460 0.068 0.000 1.110 172 W HN 0.379 nan 8.180 nan 0.000 0.606 173 Q N 0.583 120.630 119.800 0.411 0.000 2.079 173 Q HA -0.112 4.232 4.340 0.006 0.000 0.200 173 Q C 2.334 178.474 176.000 0.233 0.000 0.974 173 Q CA 2.134 58.159 55.803 0.369 0.000 0.840 173 Q CB -0.215 28.604 28.738 0.134 0.000 0.898 173 Q HN 0.053 nan 8.270 nan 0.000 0.430 174 A N 0.707 123.623 122.820 0.160 0.000 1.930 174 A HA -0.141 4.183 4.320 0.006 0.000 0.217 174 A C 1.968 179.680 177.584 0.212 0.000 1.175 174 A CA 1.170 53.283 52.037 0.125 0.000 0.627 174 A CB -0.568 18.478 19.000 0.077 0.000 0.815 174 A HN 0.479 nan 8.150 nan 0.000 0.443 175 I N -2.170 118.581 120.570 0.302 0.000 2.252 175 I HA -0.231 3.943 4.170 0.006 0.000 0.245 175 I C 2.422 178.755 176.117 0.361 0.000 1.102 175 I CA 1.499 63.021 61.300 0.371 0.000 1.385 175 I CB -0.397 37.815 38.000 0.354 0.000 1.064 175 I HN 0.523 nan 8.210 nan 0.000 0.414 176 Y N 2.306 122.687 120.300 0.135 0.000 2.114 176 Y HA -0.312 4.242 4.550 0.007 0.000 0.282 176 Y C 2.475 178.349 175.900 -0.044 0.000 1.165 176 Y CA 1.806 59.802 58.100 -0.174 0.000 1.148 176 Y CB -0.083 38.260 38.460 -0.195 0.000 0.972 176 Y HN 0.012 nan 8.280 nan 0.000 0.504 177 K N -0.295 120.238 120.400 0.222 0.000 2.103 177 K HA -0.203 4.121 4.320 0.006 0.000 0.204 177 K C 2.160 178.787 176.600 0.045 0.000 1.052 177 K CA 1.337 57.685 56.287 0.103 0.000 0.945 177 K CB -0.322 32.224 32.500 0.077 0.000 0.722 177 K HN 0.472 nan 8.250 nan 0.000 0.443 178 Q N 0.155 120.021 119.800 0.110 0.000 2.124 178 Q HA -0.133 4.210 4.340 0.006 0.000 0.202 178 Q C 1.159 177.086 176.000 -0.122 0.000 0.977 178 Q CA 1.479 57.300 55.803 0.030 0.000 0.850 178 Q CB 0.080 28.899 28.738 0.135 0.000 0.901 178 Q HN 0.233 nan 8.270 nan 0.000 0.429 179 F N 0.033 119.941 119.950 -0.071 0.000 2.727 179 F HA 0.110 4.641 4.527 0.005 0.000 0.302 179 F C 0.410 176.112 175.800 -0.162 0.000 1.097 179 F CA -0.028 57.913 58.000 -0.098 0.000 1.330 179 F CB 0.408 39.365 39.000 -0.072 0.000 1.084 179 F HN 0.005 nan 8.300 nan 0.000 0.578 180 D N 0.829 121.178 120.400 -0.085 0.000 2.713 180 D HA 0.051 4.694 4.640 0.006 0.000 0.229 180 D C 1.577 177.815 176.300 -0.103 0.000 1.136 180 D CA 0.095 54.002 54.000 -0.155 0.000 1.010 180 D CB 0.193 40.851 40.800 -0.237 0.000 1.084 180 D HN 0.129 nan 8.370 nan 0.000 0.495 181 V N 0.281 120.138 119.914 -0.096 0.000 2.392 181 V HA -0.213 3.911 4.120 0.006 0.000 0.249 181 V C 1.545 177.597 176.094 -0.070 0.000 1.059 181 V CA 1.945 64.190 62.300 -0.092 0.000 1.051 181 V CB -0.665 31.099 31.823 -0.098 0.000 0.658 181 V HN 0.463 nan 8.190 nan 0.000 0.455 182 D N -0.587 119.775 120.400 -0.063 0.000 2.328 182 D HA -0.058 4.586 4.640 0.006 0.000 0.226 182 D C 0.869 177.143 176.300 -0.043 0.000 1.066 182 D CA -0.236 53.734 54.000 -0.049 0.000 0.861 182 D CB -0.432 40.341 40.800 -0.045 0.000 0.912 182 D HN 0.422 nan 8.370 nan 0.000 0.521 183 R N 0.292 120.762 120.500 -0.049 0.000 3.416 183 R HA -0.163 4.180 4.340 0.006 0.000 0.263 183 R C 1.081 177.366 176.300 -0.025 0.000 1.053 183 R CA 0.903 56.982 56.100 -0.035 0.000 0.705 183 R CB -3.319 26.967 30.300 -0.025 0.000 1.124 183 R HN 0.508 nan 8.270 nan 0.000 0.444 184 S N -1.764 113.915 115.700 -0.035 0.000 2.522 184 S HA 0.140 4.614 4.470 0.006 0.000 0.227 184 S C 1.532 176.133 174.600 0.002 0.000 0.986 184 S CA 0.861 59.049 58.200 -0.020 0.000 0.929 184 S CB 0.575 63.757 63.200 -0.031 0.000 0.769 184 S HN 1.031 nan 8.310 nan 0.000 0.529 185 G N 0.944 109.748 108.800 0.007 0.000 2.179 185 G HA2 -0.230 3.734 3.960 0.006 0.000 0.260 185 G HA3 -0.230 3.734 3.960 0.006 0.000 0.260 185 G C 0.217 175.207 174.900 0.149 0.000 0.977 185 G CA 0.570 45.718 45.100 0.079 0.000 0.641 185 G HN 1.433 nan 8.290 nan 0.000 0.533 186 T N -2.025 112.536 114.554 0.011 0.000 2.903 186 T HA 0.716 5.069 4.350 0.006 0.000 0.299 186 T C -0.408 174.146 174.700 -0.243 0.000 1.093 186 T CA -1.063 61.033 62.100 -0.007 0.000 1.002 186 T CB 2.373 71.267 68.868 0.045 0.000 1.127 186 T HN 0.344 nan 8.240 nan 0.000 0.488 187 I N 2.645 123.022 120.570 -0.322 0.000 2.301 187 I HA 0.400 4.573 4.170 0.006 0.000 0.292 187 I C 1.288 177.330 176.117 -0.123 0.000 1.046 187 I CA 0.017 61.126 61.300 -0.318 0.000 1.282 187 I CB 0.355 38.137 38.000 -0.364 0.000 1.409 187 I HN 1.014 nan 8.210 nan 0.000 0.484 188 G N 3.607 112.341 108.800 -0.110 0.000 2.562 188 G HA2 0.206 4.170 3.960 0.006 0.000 0.275 188 G HA3 0.206 4.170 3.960 0.006 0.000 0.275 188 G C 0.896 175.747 174.900 -0.083 0.000 1.196 188 G CA -0.294 44.762 45.100 -0.074 0.000 0.908 188 G HN 0.598 nan 8.290 nan 0.000 0.524 189 S N -0.639 115.017 115.700 -0.074 0.000 2.380 189 S HA -0.222 4.252 4.470 0.006 0.000 0.229 189 S C 2.453 176.980 174.600 -0.121 0.000 1.043 189 S CA 2.429 60.572 58.200 -0.094 0.000 1.038 189 S CB -0.356 62.803 63.200 -0.069 0.000 0.872 189 S HN 0.909 nan 8.310 nan 0.000 0.456 190 S N -0.443 115.200 115.700 -0.094 0.000 2.575 190 S HA 0.235 4.709 4.470 0.006 0.000 0.215 190 S C 1.029 175.581 174.600 -0.080 0.000 0.966 190 S CA 0.006 58.151 58.200 -0.091 0.000 0.911 190 S CB -0.095 63.069 63.200 -0.061 0.000 0.780 190 S HN 0.651 nan 8.310 nan 0.000 0.514 191 E N 0.211 120.363 120.200 -0.080 0.000 2.413 191 E HA 0.220 4.574 4.350 0.006 0.000 0.203 191 E C 1.522 178.085 176.600 -0.061 0.000 0.957 191 E CA -0.057 56.329 56.400 -0.023 0.000 0.950 191 E CB -0.142 29.543 29.700 -0.024 0.000 0.957 191 E HN 0.324 nan 8.360 nan 0.000 0.497 192 L N 2.374 123.498 121.223 -0.165 0.000 1.971 192 L HA -0.128 4.215 4.340 0.006 0.000 0.215 192 L C -0.911 175.718 176.870 -0.401 0.000 1.072 192 L CA 2.267 56.942 54.840 -0.274 0.000 0.758 192 L CB -0.859 40.958 42.059 -0.404 0.000 0.889 192 L HN -0.010 nan 8.230 nan 0.000 0.433 193 P HA -0.133 nan 4.420 nan 0.000 0.216 193 P C 1.560 178.727 177.300 -0.221 0.000 1.153 193 P CA 1.883 64.588 63.100 -0.658 0.000 0.858 193 P CB -0.397 30.901 31.700 -0.671 0.000 0.789 194 G N -0.212 108.510 108.800 -0.130 0.000 2.402 194 G HA2 -0.218 3.746 3.960 0.006 0.000 0.216 194 G HA3 -0.218 3.746 3.960 0.006 0.000 0.216 194 G C 1.643 176.173 174.900 -0.617 0.000 1.162 194 G CA 0.917 45.988 45.100 -0.049 0.000 0.777 194 G HN 0.315 nan 8.290 nan 0.000 0.539 195 A N 0.560 122.991 122.820 -0.648 0.000 1.858 195 A HA 0.094 4.417 4.320 0.006 0.000 0.216 195 A C 2.176 179.665 177.584 -0.159 0.000 1.190 195 A CA 1.496 53.121 52.037 -0.686 0.000 0.617 195 A CB -0.613 18.371 19.000 -0.027 0.000 0.827 195 A HN 0.238 nan 8.150 nan 0.000 0.443 196 F N 0.296 120.120 119.950 -0.209 0.000 2.095 196 F HA -0.126 4.404 4.527 0.006 0.000 0.298 196 F C 2.441 178.169 175.800 -0.119 0.000 1.104 196 F CA 1.661 59.608 58.000 -0.088 0.000 1.232 196 F CB -0.875 38.162 39.000 0.062 0.000 0.987 196 F HN 0.347 nan 8.300 nan 0.000 0.475 197 E N -0.373 119.818 120.200 -0.015 0.000 2.153 197 E HA -0.162 4.192 4.350 0.006 0.000 0.194 197 E C 2.301 178.765 176.600 -0.226 0.000 0.988 197 E CA 0.977 57.211 56.400 -0.278 0.000 0.811 197 E CB -0.309 29.276 29.700 -0.191 0.000 0.746 197 E HN 0.341 nan 8.360 nan 0.000 0.466 198 A N 0.993 123.695 122.820 -0.196 0.000 2.015 198 A HA 0.026 4.350 4.320 0.006 0.000 0.219 198 A C 2.218 179.757 177.584 -0.074 0.000 1.163 198 A CA 1.293 53.264 52.037 -0.110 0.000 0.646 198 A CB -0.237 18.631 19.000 -0.220 0.000 0.806 198 A HN 0.262 nan 8.150 nan 0.000 0.448 199 A N -1.839 120.917 122.820 -0.107 0.000 2.251 199 A HA 0.425 4.749 4.320 0.006 0.000 0.209 199 A C 1.637 179.015 177.584 -0.343 0.000 1.187 199 A CA 1.142 53.146 52.037 -0.055 0.000 0.823 199 A CB -0.693 18.271 19.000 -0.060 0.000 0.846 199 A HN 1.805 nan 8.150 nan 0.000 0.486 200 G N -1.925 106.626 108.800 -0.414 0.000 2.134 200 G HA2 -0.201 3.762 3.960 0.006 0.000 0.209 200 G HA3 -0.201 3.762 3.960 0.006 0.000 0.209 200 G C -0.195 174.182 174.900 -0.873 0.000 0.993 200 G CA -0.052 44.700 45.100 -0.579 0.000 0.669 200 G HN 0.387 nan 8.290 nan 0.000 0.519 201 F N 1.164 120.905 119.950 -0.350 0.000 2.382 201 F HA 0.532 5.063 4.527 0.006 0.000 0.361 201 F C 0.403 176.059 175.800 -0.241 0.000 1.109 201 F CA -0.976 56.836 58.000 -0.314 0.000 1.031 201 F CB 1.240 40.081 39.000 -0.265 0.000 1.234 201 F HN 0.079 nan 8.300 nan 0.000 0.445 202 H N 4.367 123.498 119.070 0.102 0.000 2.787 202 H HA 0.451 5.011 4.556 0.007 0.000 0.275 202 H C -0.127 175.264 175.328 0.105 0.000 1.183 202 H CA -0.244 55.883 56.048 0.132 0.000 1.290 202 H CB 0.436 30.238 29.762 0.067 0.000 1.438 202 H HN 0.480 nan 8.280 nan 0.000 0.487 203 L N 1.764 123.009 121.223 0.038 0.000 2.397 203 L HA 0.424 4.768 4.340 0.006 0.000 0.266 203 L C 0.498 177.200 176.870 -0.280 0.000 1.040 203 L CA -1.249 53.434 54.840 -0.261 0.000 0.800 203 L CB 0.857 42.475 42.059 -0.736 0.000 1.324 203 L HN 0.597 nan 8.230 nan 0.000 0.469 204 N N -1.782 116.761 118.700 -0.261 0.000 2.592 204 N HA 0.113 4.857 4.740 0.006 0.000 0.292 204 N C 0.398 175.917 175.510 0.015 0.000 1.260 204 N CA -0.779 52.248 53.050 -0.038 0.000 0.910 204 N CB 0.429 38.927 38.487 0.019 0.000 1.257 204 N HN 0.574 nan 8.380 nan 0.000 0.569 205 E N -0.203 120.093 120.200 0.158 0.000 2.070 205 E HA -0.348 4.006 4.350 0.006 0.000 0.197 205 E C 1.138 177.814 176.600 0.127 0.000 1.004 205 E CA 1.635 58.148 56.400 0.188 0.000 0.805 205 E CB -0.537 29.242 29.700 0.132 0.000 0.744 205 E HN 0.738 nan 8.360 nan 0.000 0.451 206 H N 0.189 119.270 119.070 0.019 0.000 2.353 206 H HA -0.101 4.459 4.556 0.007 0.000 0.300 206 H C 2.161 177.474 175.328 -0.025 0.000 1.090 206 H CA 1.363 57.411 56.048 -0.001 0.000 1.327 206 H CB 0.131 29.886 29.762 -0.011 0.000 1.383 206 H HN 0.154 nan 8.280 nan 0.000 0.508 207 L N 0.227 121.468 121.223 0.030 0.000 2.056 207 L HA -0.193 4.151 4.340 0.006 0.000 0.207 207 L C 2.440 179.236 176.870 -0.123 0.000 1.078 207 L CA 1.253 56.048 54.840 -0.075 0.000 0.749 207 L CB -1.589 40.371 42.059 -0.164 0.000 0.901 207 L HN 0.291 nan 8.230 nan 0.000 0.433 208 Y N 0.203 120.471 120.300 -0.054 0.000 2.224 208 Y HA -0.165 4.388 4.550 0.006 0.000 0.289 208 Y C 2.920 178.742 175.900 -0.130 0.000 1.146 208 Y CA 1.203 59.227 58.100 -0.127 0.000 1.182 208 Y CB -0.850 37.530 38.460 -0.133 0.000 0.983 208 Y HN 0.136 nan 8.280 nan 0.000 0.524 209 S N -0.316 115.400 115.700 0.026 0.000 2.383 209 S HA -0.198 4.276 4.470 0.006 0.000 0.227 209 S C 2.164 176.716 174.600 -0.079 0.000 1.026 209 S CA 1.256 59.425 58.200 -0.051 0.000 0.981 209 S CB -0.359 62.776 63.200 -0.108 0.000 0.818 209 S HN 0.421 nan 8.310 nan 0.000 0.472 210 M N 1.612 121.142 119.600 -0.116 0.000 2.086 210 M HA -0.085 4.398 4.480 0.006 0.000 0.261 210 M C 1.732 178.037 176.300 0.009 0.000 1.067 210 M CA 1.644 56.896 55.300 -0.081 0.000 1.116 210 M CB -0.757 31.797 32.600 -0.077 0.000 1.348 210 M HN 0.188 nan 8.290 nan 0.000 0.407 211 I N 1.200 121.797 120.570 0.044 0.000 2.127 211 I HA -0.324 3.850 4.170 0.006 0.000 0.241 211 I C 2.565 178.769 176.117 0.145 0.000 1.075 211 I CA 1.255 62.639 61.300 0.141 0.000 1.334 211 I CB -1.400 36.626 38.000 0.043 0.000 1.040 211 I HN 0.274 nan 8.210 nan 0.000 0.405 212 I N 0.594 121.190 120.570 0.043 0.000 2.163 212 I HA -0.280 3.894 4.170 0.006 0.000 0.243 212 I C 2.704 178.832 176.117 0.020 0.000 1.085 212 I CA 1.424 62.738 61.300 0.023 0.000 1.347 212 I CB -1.164 36.825 38.000 -0.019 0.000 1.044 212 I HN 0.297 nan 8.210 nan 0.000 0.408 213 R N 0.023 120.520 120.500 -0.006 0.000 2.105 213 R HA -0.211 4.132 4.340 0.006 0.000 0.239 213 R C 2.395 178.662 176.300 -0.054 0.000 1.135 213 R CA 1.569 57.651 56.100 -0.031 0.000 0.967 213 R CB -0.167 30.106 30.300 -0.045 0.000 0.861 213 R HN 0.194 nan 8.270 nan 0.000 0.442 214 R N -0.646 119.815 120.500 -0.065 0.000 2.112 214 R HA -0.042 4.302 4.340 0.006 0.000 0.216 214 R C 0.909 176.985 176.300 -0.373 0.000 1.080 214 R CA 1.464 57.418 56.100 -0.242 0.000 0.996 214 R CB -0.022 30.074 30.300 -0.340 0.000 0.902 214 R HN 0.204 nan 8.270 nan 0.000 0.449 215 Y N -0.619 119.673 120.300 -0.014 0.000 2.467 215 Y HA 0.479 5.032 4.550 0.005 0.000 0.250 215 Y C 0.179 176.086 175.900 0.013 0.000 1.155 215 Y CA -0.324 57.777 58.100 0.001 0.000 1.249 215 Y CB 0.741 39.209 38.460 0.014 0.000 1.146 215 Y HN -0.111 nan 8.280 nan 0.000 0.524 216 S N 0.228 115.996 115.700 0.113 0.000 2.681 216 S HA 0.279 4.753 4.470 0.006 0.000 0.299 216 S C -0.512 174.106 174.600 0.031 0.000 1.113 216 S CA -0.990 57.254 58.200 0.074 0.000 1.013 216 S CB 1.175 64.403 63.200 0.047 0.000 1.076 216 S HN 0.306 nan 8.310 nan 0.000 0.534 217 D N 0.185 120.600 120.400 0.025 0.000 2.478 217 D HA 0.159 4.803 4.640 0.006 0.000 0.269 217 D C 0.885 177.185 176.300 -0.000 0.000 1.232 217 D CA -0.501 53.505 54.000 0.010 0.000 1.059 217 D CB 0.187 40.995 40.800 0.013 0.000 1.104 217 D HN 0.362 nan 8.370 nan 0.000 0.566 218 E N -0.294 119.904 120.200 -0.004 0.000 2.219 218 E HA -0.122 4.232 4.350 0.006 0.000 0.198 218 E C 1.720 178.315 176.600 -0.008 0.000 0.998 218 E CA 1.542 57.937 56.400 -0.008 0.000 0.818 218 E CB -0.509 29.187 29.700 -0.007 0.000 0.741 218 E HN 0.734 nan 8.360 nan 0.000 0.477 219 G N -0.401 108.396 108.800 -0.006 0.000 3.141 219 G HA2 0.253 4.217 3.960 0.006 0.000 0.218 219 G HA3 0.253 4.217 3.960 0.006 0.000 0.218 219 G C 0.984 175.877 174.900 -0.012 0.000 1.170 219 G CA 0.215 45.310 45.100 -0.009 0.000 0.769 219 G HN 0.358 nan 8.290 nan 0.000 0.546 220 G N 0.012 108.806 108.800 -0.010 0.000 2.147 220 G HA2 -0.263 3.701 3.960 0.006 0.000 0.244 220 G HA3 -0.263 3.701 3.960 0.006 0.000 0.244 220 G C -0.024 174.869 174.900 -0.011 0.000 1.005 220 G CA -0.138 44.953 45.100 -0.015 0.000 0.713 220 G HN 0.447 nan 8.290 nan 0.000 0.515 221 N N -0.056 118.646 118.700 0.002 0.000 2.430 221 N HA 0.594 5.338 4.740 0.006 0.000 0.292 221 N C -0.218 175.320 175.510 0.047 0.000 1.051 221 N CA -0.335 52.722 53.050 0.012 0.000 0.917 221 N CB 1.538 40.031 38.487 0.010 0.000 1.164 221 N HN 0.377 nan 8.380 nan 0.000 0.484 222 M N 2.183 121.826 119.600 0.071 0.000 2.181 222 M HA 0.173 4.656 4.480 0.006 0.000 0.323 222 M C -0.837 175.587 176.300 0.207 0.000 1.004 222 M CA -0.803 54.586 55.300 0.148 0.000 0.941 222 M CB 0.877 33.602 32.600 0.207 0.000 1.579 222 M HN 0.526 nan 8.290 nan 0.000 0.427 223 D N 2.992 123.510 120.400 0.197 0.000 2.433 223 D HA 0.043 4.686 4.640 0.006 0.000 0.255 223 D C 0.600 177.070 176.300 0.283 0.000 1.226 223 D CA -0.334 53.808 54.000 0.236 0.000 1.015 223 D CB 0.380 41.251 40.800 0.118 0.000 1.091 223 D HN 0.579 nan 8.370 nan 0.000 0.527 224 F N 0.650 120.587 119.950 -0.022 0.000 2.095 224 F HA -0.182 4.349 4.527 0.007 0.000 0.298 224 F C 1.987 177.686 175.800 -0.167 0.000 1.104 224 F CA 2.372 60.181 58.000 -0.318 0.000 1.232 224 F CB -0.318 38.380 39.000 -0.503 0.000 0.987 224 F HN 0.495 nan 8.300 nan 0.000 0.475 225 D N -0.870 119.267 120.400 -0.438 0.000 2.178 225 D HA -0.220 4.424 4.640 0.006 0.000 0.202 225 D C 1.568 177.682 176.300 -0.310 0.000 0.974 225 D CA 1.487 54.967 54.000 -0.868 0.000 0.841 225 D CB -1.195 38.845 40.800 -1.266 0.000 0.953 225 D HN 0.481 nan 8.370 nan 0.000 0.478 226 N N -0.299 118.340 118.700 -0.101 0.000 2.171 226 N HA -0.096 4.647 4.740 0.006 0.000 0.184 226 N C 1.814 177.363 175.510 0.065 0.000 1.021 226 N CA 0.565 53.662 53.050 0.077 0.000 0.854 226 N CB -0.252 38.334 38.487 0.165 0.000 0.994 226 N HN 0.102 nan 8.380 nan 0.000 0.426 227 F N 2.369 122.275 119.950 -0.074 0.000 2.069 227 F HA -0.189 4.342 4.527 0.006 0.000 0.298 227 F C 2.146 177.789 175.800 -0.262 0.000 1.113 227 F CA 1.254 59.210 58.000 -0.074 0.000 1.214 227 F CB -0.076 39.016 39.000 0.154 0.000 0.978 227 F HN -0.072 nan 8.300 nan 0.000 0.474 228 I N 0.623 121.068 120.570 -0.207 0.000 2.179 228 I HA -0.253 3.920 4.170 0.006 0.000 0.242 228 I C 2.719 178.726 176.117 -0.184 0.000 1.088 228 I CA 1.784 62.947 61.300 -0.229 0.000 1.357 228 I CB -1.863 36.037 38.000 -0.167 0.000 1.051 228 I HN 0.330 nan 8.210 nan 0.000 0.409 229 S N -0.072 115.578 115.700 -0.084 0.000 2.402 229 S HA -0.192 4.282 4.470 0.006 0.000 0.229 229 S C 2.332 176.797 174.600 -0.224 0.000 1.021 229 S CA 1.023 59.198 58.200 -0.041 0.000 0.974 229 S CB -1.311 61.944 63.200 0.092 0.000 0.800 229 S HN 0.542 nan 8.310 nan 0.000 0.484 230 C N 1.654 120.673 119.300 -0.469 0.000 2.436 230 C HA 0.120 4.584 4.460 0.006 0.000 0.277 230 C C 2.601 177.108 174.990 -0.803 0.000 1.241 230 C CA 0.737 59.212 59.018 -0.904 0.000 1.721 230 C CB -1.671 25.354 27.740 -1.192 0.000 2.043 230 C HN 0.675 nan 8.230 nan 0.000 0.472 231 L N 0.465 121.083 121.223 -1.007 0.000 2.093 231 L HA -0.091 4.253 4.340 0.006 0.000 0.208 231 L C 2.665 178.994 176.870 -0.902 0.000 1.085 231 L CA 1.146 55.152 54.840 -1.390 0.000 0.755 231 L CB -0.566 40.153 42.059 -2.235 0.000 0.904 231 L HN 0.269 nan 8.230 nan 0.000 0.435 232 V N -0.100 119.564 119.914 -0.417 0.000 2.295 232 V HA -0.313 3.811 4.120 0.006 0.000 0.246 232 V C 2.671 178.733 176.094 -0.053 0.000 1.049 232 V CA 1.965 64.279 62.300 0.022 0.000 1.024 232 V CB -0.611 31.263 31.823 0.085 0.000 0.648 232 V HN 0.461 nan 8.190 nan 0.000 0.447 233 R N -0.533 119.874 120.500 -0.155 0.000 2.075 233 R HA -0.143 4.201 4.340 0.006 0.000 0.232 233 R C 2.292 178.501 176.300 -0.152 0.000 1.126 233 R CA 1.592 57.623 56.100 -0.115 0.000 0.963 233 R CB -0.322 29.919 30.300 -0.098 0.000 0.858 233 R HN 0.419 nan 8.270 nan 0.000 0.435 234 L N 1.506 122.535 121.223 -0.323 0.000 1.994 234 L HA -0.188 4.156 4.340 0.006 0.000 0.208 234 L C 1.800 178.588 176.870 -0.137 0.000 1.071 234 L CA 2.403 57.030 54.840 -0.355 0.000 0.745 234 L CB -0.776 40.840 42.059 -0.738 0.000 0.892 234 L HN 0.232 nan 8.230 nan 0.000 0.431 235 D N -0.868 119.422 120.400 -0.183 0.000 2.123 235 D HA -0.215 4.429 4.640 0.006 0.000 0.196 235 D C 2.060 178.540 176.300 0.301 0.000 0.992 235 D CA 1.484 55.650 54.000 0.276 0.000 0.833 235 D CB -0.040 41.038 40.800 0.463 0.000 0.954 235 D HN 0.448 nan 8.370 nan 0.000 0.455 236 A N -0.119 122.806 122.820 0.175 0.000 1.930 236 A HA -0.101 4.223 4.320 0.006 0.000 0.217 236 A C 2.160 179.818 177.584 0.122 0.000 1.175 236 A CA 1.323 53.449 52.037 0.147 0.000 0.627 236 A CB -0.447 18.607 19.000 0.090 0.000 0.815 236 A HN 0.248 nan 8.150 nan 0.000 0.443 237 M N -1.765 117.876 119.600 0.068 0.000 2.254 237 M HA 0.036 4.520 4.480 0.006 0.000 0.265 237 M C 1.851 178.185 176.300 0.057 0.000 1.066 237 M CA 0.944 56.255 55.300 0.019 0.000 1.123 237 M CB -1.384 31.165 32.600 -0.085 0.000 1.388 237 M HN 0.438 nan 8.290 nan 0.000 0.425 238 F N 0.816 120.823 119.950 0.094 0.000 2.084 238 F HA -0.132 4.399 4.527 0.006 0.000 0.296 238 F C 2.616 178.524 175.800 0.180 0.000 1.111 238 F CA 1.560 59.646 58.000 0.143 0.000 1.224 238 F CB -0.418 38.703 39.000 0.201 0.000 0.991 238 F HN 0.112 nan 8.300 nan 0.000 0.471 239 R N -0.188 120.526 120.500 0.356 0.000 2.091 239 R HA -0.172 4.172 4.340 0.006 0.000 0.238 239 R C 2.369 178.778 176.300 0.181 0.000 1.136 239 R CA 1.274 57.514 56.100 0.233 0.000 0.959 239 R CB -0.859 29.541 30.300 0.167 0.000 0.856 239 R HN 0.298 nan 8.270 nan 0.000 0.437 240 A N 0.639 123.557 122.820 0.163 0.000 1.902 240 A HA -0.198 4.126 4.320 0.006 0.000 0.217 240 A C 1.969 179.635 177.584 0.136 0.000 1.181 240 A CA 1.148 53.256 52.037 0.119 0.000 0.623 240 A CB -0.612 18.445 19.000 0.094 0.000 0.818 240 A HN 0.360 nan 8.150 nan 0.000 0.443 241 F N 0.594 120.575 119.950 0.051 0.000 2.113 241 F HA -0.130 4.401 4.527 0.006 0.000 0.297 241 F C 2.226 178.066 175.800 0.067 0.000 1.103 241 F CA 2.132 60.160 58.000 0.046 0.000 1.248 241 F CB -0.106 38.904 39.000 0.015 0.000 0.999 241 F HN 0.109 nan 8.300 nan 0.000 0.475 242 K N -0.002 120.605 120.400 0.345 0.000 2.063 242 K HA -0.183 4.141 4.320 0.006 0.000 0.208 242 K C 2.241 178.891 176.600 0.083 0.000 1.048 242 K CA 1.762 58.190 56.287 0.234 0.000 0.928 242 K CB -0.515 32.127 32.500 0.237 0.000 0.713 242 K HN 0.388 nan 8.250 nan 0.000 0.442 243 S N 0.576 116.314 115.700 0.063 0.000 2.447 243 S HA -0.073 4.401 4.470 0.006 0.000 0.233 243 S C 1.652 176.236 174.600 -0.026 0.000 1.006 243 S CA 0.785 58.997 58.200 0.020 0.000 0.957 243 S CB -0.048 63.167 63.200 0.025 0.000 0.773 243 S HN 0.075 nan 8.310 nan 0.000 0.507 244 L N 1.251 122.425 121.223 -0.081 0.000 2.592 244 L HA 0.436 4.779 4.340 0.006 0.000 0.227 244 L C 0.250 177.003 176.870 -0.195 0.000 1.127 244 L CA 0.665 55.421 54.840 -0.140 0.000 0.884 244 L CB 0.077 42.024 42.059 -0.187 0.000 1.065 244 L HN 0.313 nan 8.230 nan 0.000 0.457 245 D N -1.294 119.002 120.400 -0.174 0.000 2.772 245 D HA 0.086 4.730 4.640 0.006 0.000 0.326 245 D C 1.085 177.372 176.300 -0.021 0.000 1.207 245 D CA 0.071 53.992 54.000 -0.132 0.000 0.777 245 D CB 0.358 41.030 40.800 -0.213 0.000 1.169 245 D HN -0.235 nan 8.370 nan 0.000 0.506 246 K N 0.054 120.445 120.400 -0.017 0.000 2.283 246 K HA -0.046 4.278 4.320 0.006 0.000 0.202 246 K C 0.403 177.012 176.600 0.016 0.000 1.048 246 K CA 0.714 57.006 56.287 0.008 0.000 0.948 246 K CB 0.239 32.740 32.500 0.001 0.000 0.742 246 K HN 0.350 nan 8.250 nan 0.000 0.458 247 D N -0.152 120.255 120.400 0.010 0.000 2.340 247 D HA 0.053 4.697 4.640 0.006 0.000 0.220 247 D C 0.700 177.019 176.300 0.031 0.000 1.039 247 D CA 0.471 54.481 54.000 0.016 0.000 0.866 247 D CB 0.234 41.038 40.800 0.008 0.000 0.913 247 D HN 0.296 nan 8.370 nan 0.000 0.523 248 G N 1.473 110.301 108.800 0.046 0.000 2.272 248 G HA2 -0.318 3.646 3.960 0.006 0.000 0.280 248 G HA3 -0.318 3.646 3.960 0.006 0.000 0.280 248 G C 1.130 176.075 174.900 0.074 0.000 1.067 248 G CA 0.972 46.117 45.100 0.075 0.000 0.902 248 G HN 0.380 nan 8.290 nan 0.000 0.500 249 T N -3.289 111.304 114.554 0.065 0.000 3.085 249 T HA 0.383 4.737 4.350 0.006 0.000 0.263 249 T C 2.414 177.172 174.700 0.096 0.000 1.127 249 T CA 1.526 63.663 62.100 0.061 0.000 1.103 249 T CB 0.204 69.093 68.868 0.035 0.000 0.921 249 T HN 2.221 nan 8.240 nan 0.000 0.510 250 G N 0.487 109.386 108.800 0.165 0.000 2.176 250 G HA2 -0.191 3.773 3.960 0.006 0.000 0.253 250 G HA3 -0.191 3.773 3.960 0.006 0.000 0.253 250 G C -0.218 174.878 174.900 0.326 0.000 0.979 250 G CA 0.151 45.388 45.100 0.228 0.000 0.641 250 G HN 0.733 nan 8.290 nan 0.000 0.530 251 Q N -0.494 119.451 119.800 0.241 0.000 2.418 251 Q HA 0.694 5.038 4.340 0.006 0.000 0.282 251 Q C -0.241 175.718 176.000 -0.067 0.000 1.044 251 Q CA -0.788 55.135 55.803 0.199 0.000 0.813 251 Q CB 2.612 31.413 28.738 0.104 0.000 1.428 251 Q HN 0.716 nan 8.270 nan 0.000 0.402 252 I N -1.908 118.571 120.570 -0.151 0.000 2.740 252 I HA 0.640 4.814 4.170 0.006 0.000 0.303 252 I C -1.117 174.949 176.117 -0.085 0.000 1.044 252 I CA -0.946 60.201 61.300 -0.254 0.000 1.064 252 I CB 2.315 40.025 38.000 -0.484 0.000 1.249 252 I HN 0.561 nan 8.210 nan 0.000 0.433 253 Q N 4.264 124.022 119.800 -0.069 0.000 2.310 253 Q HA 0.689 5.033 4.340 0.006 0.000 0.270 253 Q C -1.630 174.362 176.000 -0.013 0.000 1.025 253 Q CA -0.720 55.064 55.803 -0.032 0.000 0.772 253 Q CB 2.461 31.181 28.738 -0.031 0.000 1.253 253 Q HN 0.787 nan 8.270 nan 0.000 0.450 254 V N 0.993 120.914 119.914 0.012 0.000 2.962 254 V HA 0.686 4.809 4.120 0.006 0.000 0.313 254 V C -0.779 175.340 176.094 0.042 0.000 1.099 254 V CA -1.073 61.257 62.300 0.050 0.000 0.971 254 V CB 1.808 33.712 31.823 0.136 0.000 1.028 254 V HN 0.958 nan 8.190 nan 0.000 0.430 255 N N 1.526 120.260 118.700 0.056 0.000 2.447 255 N HA 0.413 5.157 4.740 0.006 0.000 0.271 255 N C 0.607 176.177 175.510 0.100 0.000 1.226 255 N CA -0.387 52.689 53.050 0.045 0.000 0.980 255 N CB 0.839 39.345 38.487 0.033 0.000 1.206 255 N HN 0.698 nan 8.380 nan 0.000 0.558 256 I N -0.370 120.248 120.570 0.079 0.000 2.264 256 I HA -0.258 3.916 4.170 0.006 0.000 0.248 256 I C 1.872 178.098 176.117 0.182 0.000 1.111 256 I CA 1.678 63.062 61.300 0.140 0.000 1.382 256 I CB -0.488 37.561 38.000 0.082 0.000 1.060 256 I HN 0.586 nan 8.210 nan 0.000 0.418 257 Q N -0.161 119.706 119.800 0.112 0.000 2.079 257 Q HA -0.201 4.142 4.340 0.006 0.000 0.200 257 Q C 2.090 178.144 176.000 0.090 0.000 0.974 257 Q CA 1.760 57.614 55.803 0.085 0.000 0.840 257 Q CB -0.234 28.533 28.738 0.048 0.000 0.898 257 Q HN 0.625 nan 8.270 nan 0.000 0.430 258 E N 0.405 120.668 120.200 0.105 0.000 2.047 258 E HA -0.178 4.176 4.350 0.006 0.000 0.191 258 E C 1.676 178.359 176.600 0.139 0.000 0.987 258 E CA 0.703 57.161 56.400 0.097 0.000 0.799 258 E CB -0.300 29.455 29.700 0.092 0.000 0.752 258 E HN 0.459 nan 8.360 nan 0.000 0.449 259 W N 2.004 123.310 121.300 0.011 0.000 2.317 259 W HA -0.256 4.408 4.660 0.007 0.000 0.318 259 W C 1.709 178.244 176.519 0.028 0.000 1.227 259 W CA 1.400 58.756 57.345 0.019 0.000 1.269 259 W CB -0.314 29.155 29.460 0.015 0.000 1.155 259 W HN 0.071 nan 8.180 nan 0.000 0.484 260 L N 0.571 121.811 121.223 0.028 0.000 2.083 260 L HA -0.272 4.072 4.340 0.006 0.000 0.209 260 L C 2.675 179.493 176.870 -0.087 0.000 1.083 260 L CA 1.827 56.619 54.840 -0.080 0.000 0.752 260 L CB -1.064 41.028 42.059 0.055 0.000 0.899 260 L HN 0.112 nan 8.230 nan 0.000 0.433 261 Q N 0.849 120.629 119.800 -0.032 0.000 2.050 261 Q HA -0.188 4.155 4.340 0.006 0.000 0.202 261 Q C 2.123 178.117 176.000 -0.009 0.000 0.980 261 Q CA 1.835 57.628 55.803 -0.015 0.000 0.840 261 Q CB -0.370 28.363 28.738 -0.008 0.000 0.898 261 Q HN 0.450 nan 8.270 nan 0.000 0.424 262 L N -0.015 121.168 121.223 -0.067 0.000 2.056 262 L HA -0.112 4.231 4.340 0.006 0.000 0.207 262 L C 2.512 179.272 176.870 -0.184 0.000 1.078 262 L CA 1.728 56.514 54.840 -0.091 0.000 0.749 262 L CB -0.699 41.303 42.059 -0.095 0.000 0.901 262 L HN 0.483 nan 8.230 nan 0.000 0.433 263 T N -4.194 110.137 114.554 -0.372 0.000 2.978 263 T HA -0.033 4.321 4.350 0.006 0.000 0.262 263 T C 1.824 176.401 174.700 -0.205 0.000 1.063 263 T CA 0.409 62.266 62.100 -0.404 0.000 1.140 263 T CB 0.035 68.447 68.868 -0.759 0.000 0.886 263 T HN -0.002 nan 8.240 nan 0.000 0.470 264 M N 0.147 119.669 119.600 -0.130 0.000 2.287 264 M HA 0.260 4.744 4.480 0.006 0.000 0.266 264 M C 0.849 177.186 176.300 0.063 0.000 1.079 264 M CA 0.502 55.785 55.300 -0.029 0.000 1.146 264 M CB -0.970 31.628 32.600 -0.003 0.000 1.374 264 M HN 0.344 nan 8.290 nan 0.000 0.435 265 Y N 2.775 123.034 120.300 -0.069 0.000 2.735 265 Y HA 0.204 4.758 4.550 0.007 0.000 0.354 265 Y C 0.229 176.110 175.900 -0.030 0.000 1.288 265 Y CA -0.449 57.629 58.100 -0.036 0.000 1.836 265 Y CB -0.191 38.254 38.460 -0.026 0.000 1.920 265 Y HN 0.252 nan 8.280 nan 0.000 0.438 266 S N 0.000 115.611 115.700 -0.149 0.000 2.498 266 S HA 0.000 4.474 4.470 0.006 0.000 0.327 266 S CA 0.000 58.108 58.200 -0.154 0.000 1.107 266 S CB 0.000 63.144 63.200 -0.093 0.000 0.593 266 S HN 0.000 nan 8.310 nan 0.000 0.517