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 2x6d_1_A DATA FIRST_RESID 126 DATA SEQUENCE RQWALEDFEI GRPLGKGKFG NVYLAREKQS KFILALKVLF KAQLEXXXXE DATA SEQUENCE HQLRREVEIQ SHLRHPNILR LYGYFHDATR VYLILEYAPL GTVYRELQKL DATA SEQUENCE SKFDEQRTAT YITELANALS YCHSKRVIHR DIKPENLLLG SAGELKIADF DATA SEQUENCE GWSVHAPSSR XXXXCGTLDY LPPEMIEGRM HDEKVDLWSL GVLCYEFLVG DATA SEQUENCE KPPFEANTYQ ETYKRISRVE FTFPDFVTEG ARDLISRLLK HNPSQRPMLR DATA SEQUENCE EVLEHPWITA NSS 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 126 R HA 0.000 nan 4.340 nan 0.000 0.208 126 R C 0.000 176.050 176.300 -0.417 0.000 0.893 126 R CA 0.000 55.870 56.100 -0.382 0.000 0.921 126 R CB 0.000 29.913 30.300 -0.645 0.000 0.687 127 Q N -0.257 119.317 119.800 -0.377 0.000 2.286 127 Q HA 0.579 4.919 4.340 -0.000 0.000 0.267 127 Q C -0.383 175.352 176.000 -0.442 0.000 1.028 127 Q CA 0.157 55.799 55.803 -0.267 0.000 0.901 127 Q CB -0.115 28.511 28.738 -0.187 0.000 1.183 127 Q HN 0.638 nan 8.270 nan 0.000 0.392 128 W N 0.253 121.429 121.300 -0.208 0.000 2.869 128 W HA 0.807 5.467 4.660 0.000 0.000 0.345 128 W C 0.108 176.235 176.519 -0.655 0.000 1.191 128 W CA -0.027 57.076 57.345 -0.403 0.000 1.104 128 W CB 2.108 31.332 29.460 -0.393 0.000 1.471 128 W HN 0.948 nan 8.180 nan 0.000 0.612 129 A N 0.190 122.654 122.820 -0.594 0.000 2.608 129 A HA 0.345 4.665 4.320 -0.000 0.000 0.292 129 A C -0.245 177.049 177.584 -0.483 0.000 1.066 129 A CA -0.719 50.958 52.037 -0.600 0.000 0.676 129 A CB 0.822 19.669 19.000 -0.254 0.000 1.277 129 A HN 0.808 nan 8.150 nan 0.000 0.413 130 L N 0.434 121.538 121.223 -0.197 0.000 2.043 130 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 130 L C 2.482 179.371 176.870 0.032 0.000 1.075 130 L CA 2.363 57.195 54.840 -0.014 0.000 0.752 130 L CB -0.009 42.054 42.059 0.007 0.000 0.891 130 L HN 1.012 nan 8.230 nan 0.000 0.432 131 E N -1.156 119.005 120.200 -0.066 0.000 2.502 131 E HA -0.170 4.179 4.350 -0.000 0.000 0.194 131 E C 0.657 177.152 176.600 -0.177 0.000 1.062 131 E CA 0.487 56.841 56.400 -0.077 0.000 0.867 131 E CB -0.104 29.555 29.700 -0.068 0.000 0.888 131 E HN 0.514 nan 8.360 nan 0.000 0.510 132 D N 0.438 120.624 120.400 -0.358 0.000 2.312 132 D HA -0.012 4.628 4.640 -0.000 0.000 0.211 132 D C -0.346 175.519 176.300 -0.726 0.000 0.964 132 D CA 0.665 54.281 54.000 -0.639 0.000 0.877 132 D CB -0.040 40.207 40.800 -0.922 0.000 0.924 132 D HN 0.213 nan 8.370 nan 0.000 0.515 133 F N 0.944 120.873 119.950 -0.034 0.000 2.493 133 F HA 0.291 4.818 4.527 -0.000 0.000 0.329 133 F C 0.403 176.187 175.800 -0.027 0.000 1.126 133 F CA -1.196 56.792 58.000 -0.019 0.000 0.937 133 F CB 1.199 40.188 39.000 -0.019 0.000 1.146 133 F HN -0.369 nan 8.300 nan 0.000 0.442 134 E N 4.147 124.433 120.200 0.142 0.000 2.265 134 E HA 0.263 4.613 4.350 -0.000 0.000 0.272 134 E C -0.291 176.355 176.600 0.076 0.000 1.067 134 E CA -0.243 56.205 56.400 0.080 0.000 0.900 134 E CB 0.752 30.480 29.700 0.047 0.000 1.017 134 E HN 0.458 nan 8.360 nan 0.000 0.431 135 I N 2.164 122.749 120.570 0.025 0.000 2.836 135 I HA 0.187 4.357 4.170 -0.000 0.000 0.285 135 I C 1.154 177.275 176.117 0.007 0.000 1.174 135 I CA 0.291 61.576 61.300 -0.026 0.000 1.405 135 I CB 0.578 38.477 38.000 -0.168 0.000 1.385 135 I HN 0.592 nan 8.210 nan 0.000 0.594 136 G N 3.138 111.969 108.800 0.051 0.000 3.107 136 G HA2 0.477 4.437 3.960 -0.000 0.000 0.233 136 G HA3 0.477 4.437 3.960 -0.000 0.000 0.233 136 G C -0.912 174.071 174.900 0.138 0.000 1.168 136 G CA -1.031 44.106 45.100 0.061 0.000 0.801 136 G HN 0.696 nan 8.290 nan 0.000 0.605 137 R N 0.879 121.442 120.500 0.106 0.000 2.643 137 R HA 0.342 4.682 4.340 -0.000 0.000 0.270 137 R C -2.420 173.977 176.300 0.163 0.000 1.061 137 R CA -0.879 55.298 56.100 0.129 0.000 1.107 137 R CB 0.256 30.598 30.300 0.071 0.000 0.999 137 R HN 0.194 nan 8.270 nan 0.000 0.460 138 P HA -0.049 nan 4.420 nan 0.000 0.266 138 P C -0.068 177.189 177.300 -0.071 0.000 1.195 138 P CA 0.115 63.146 63.100 -0.115 0.000 0.768 138 P CB 0.699 32.349 31.700 -0.083 0.000 0.838 139 L N 1.005 122.158 121.223 -0.116 0.000 2.609 139 L HA 0.407 4.747 4.340 -0.000 0.000 0.230 139 L C 1.142 177.987 176.870 -0.042 0.000 1.087 139 L CA 0.339 55.161 54.840 -0.029 0.000 0.874 139 L CB 0.308 42.378 42.059 0.020 0.000 1.114 139 L HN 0.574 nan 8.230 nan 0.000 0.488 140 G N 0.110 108.853 108.800 -0.096 0.000 2.473 140 G HA2 0.244 4.204 3.960 -0.000 0.000 0.298 140 G HA3 0.244 4.204 3.960 -0.000 0.000 0.298 140 G C -1.500 173.336 174.900 -0.108 0.000 1.575 140 G CA -0.730 44.321 45.100 -0.081 0.000 0.846 140 G HN -0.202 nan 8.290 nan 0.000 0.585 141 K N -0.523 119.836 120.400 -0.069 0.000 2.090 141 K HA 0.769 5.089 4.320 -0.000 0.000 0.250 141 K C 0.250 176.827 176.600 -0.037 0.000 1.004 141 K CA -0.201 56.055 56.287 -0.051 0.000 0.919 141 K CB 1.840 34.328 32.500 -0.020 0.000 1.045 141 K HN 0.924 nan 8.250 nan 0.000 0.471 142 G N 0.452 109.245 108.800 -0.012 0.000 2.702 142 G HA2 0.148 4.108 3.960 -0.000 0.000 0.296 142 G HA3 0.148 4.108 3.960 -0.000 0.000 0.296 142 G C -0.447 174.461 174.900 0.015 0.000 1.463 142 G CA -0.657 44.444 45.100 0.002 0.000 0.890 142 G HN 0.483 nan 8.290 nan 0.000 0.534 143 K N 0.489 120.850 120.400 -0.065 0.000 2.217 143 K HA 0.097 4.417 4.320 -0.000 0.000 0.202 143 K C 1.345 177.872 176.600 -0.121 0.000 1.051 143 K CA 1.007 57.208 56.287 -0.144 0.000 0.952 143 K CB -0.020 32.290 32.500 -0.317 0.000 0.736 143 K HN 0.405 nan 8.250 nan 0.000 0.453 144 F N 0.033 120.017 119.950 0.055 0.000 2.615 144 F HA 0.124 4.651 4.527 -0.000 0.000 0.297 144 F C 1.416 177.201 175.800 -0.024 0.000 1.124 144 F CA 0.511 58.535 58.000 0.039 0.000 1.451 144 F CB 0.555 39.535 39.000 -0.033 0.000 1.103 144 F HN 0.090 nan 8.300 nan 0.000 0.569 145 G N -0.754 108.093 108.800 0.078 0.000 2.513 145 G HA2 0.175 4.134 3.960 -0.000 0.000 0.182 145 G HA3 0.175 4.134 3.960 -0.000 0.000 0.182 145 G C -1.538 173.270 174.900 -0.153 0.000 1.190 145 G CA -0.903 44.015 45.100 -0.303 0.000 0.987 145 G HN 0.090 nan 8.290 nan 0.000 0.479 146 N N -1.743 116.822 118.700 -0.225 0.000 2.484 146 N HA 0.548 5.288 4.740 -0.000 0.000 0.269 146 N C -1.733 173.607 175.510 -0.283 0.000 1.237 146 N CA -0.649 52.255 53.050 -0.244 0.000 0.838 146 N CB 3.290 41.612 38.487 -0.274 0.000 1.593 146 N HN 0.360 nan 8.380 nan 0.000 0.485 147 V N 2.568 122.259 119.914 -0.372 0.000 2.407 147 V HA 0.399 4.519 4.120 -0.000 0.000 0.291 147 V C -1.175 174.694 176.094 -0.374 0.000 1.018 147 V CA -0.507 61.643 62.300 -0.251 0.000 0.842 147 V CB 0.241 31.998 31.823 -0.109 0.000 0.996 147 V HN 0.558 nan 8.190 nan 0.000 0.426 148 Y N 3.325 123.626 120.300 0.002 0.000 2.376 148 Y HA 0.489 5.039 4.550 -0.000 0.000 0.325 148 Y C 0.406 176.294 175.900 -0.019 0.000 1.199 148 Y CA -0.928 57.173 58.100 0.002 0.000 1.206 148 Y CB 1.171 39.636 38.460 0.008 0.000 1.229 148 Y HN 0.397 nan 8.280 nan 0.000 0.480 149 L N 2.661 123.952 121.223 0.113 0.000 2.453 149 L HA 0.498 4.838 4.340 -0.000 0.000 0.272 149 L C -0.153 176.724 176.870 0.011 0.000 1.182 149 L CA 0.163 54.986 54.840 -0.029 0.000 0.858 149 L CB 0.225 42.232 42.059 -0.087 0.000 1.120 149 L HN 0.916 nan 8.230 nan 0.000 0.474 150 A N 6.000 128.797 122.820 -0.039 0.000 2.602 150 A HA 0.708 5.028 4.320 -0.000 0.000 0.290 150 A C -1.168 176.440 177.584 0.040 0.000 1.114 150 A CA -0.777 51.272 52.037 0.019 0.000 0.683 150 A CB 1.698 20.718 19.000 0.034 0.000 1.281 150 A HN 0.742 nan 8.150 nan 0.000 0.416 151 R N 1.026 121.598 120.500 0.120 0.000 2.500 151 R HA 0.362 4.702 4.340 -0.000 0.000 0.299 151 R C -0.631 175.817 176.300 0.246 0.000 1.038 151 R CA -0.295 55.892 56.100 0.146 0.000 0.903 151 R CB 1.129 31.465 30.300 0.060 0.000 1.177 151 R HN 0.936 nan 8.270 nan 0.000 0.455 152 E N 3.620 124.034 120.200 0.356 0.000 2.694 152 E HA -0.136 4.214 4.350 -0.000 0.000 0.250 152 E C -0.071 176.574 176.600 0.075 0.000 0.963 152 E CA 0.540 57.069 56.400 0.215 0.000 0.949 152 E CB 0.845 30.706 29.700 0.267 0.000 0.911 152 E HN 0.551 nan 8.360 nan 0.000 0.500 153 K N 2.863 123.239 120.400 -0.040 0.000 2.148 153 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 153 K C 1.873 178.461 176.600 -0.020 0.000 1.050 153 K CA 1.014 57.282 56.287 -0.031 0.000 0.942 153 K CB 0.115 32.572 32.500 -0.072 0.000 0.724 153 K HN 0.509 nan 8.250 nan 0.000 0.446 154 Q N -0.081 119.701 119.800 -0.031 0.000 2.062 154 Q HA -0.031 4.309 4.340 -0.000 0.000 0.196 154 Q C 2.090 178.096 176.000 0.010 0.000 0.967 154 Q CA 1.681 57.468 55.803 -0.025 0.000 0.832 154 Q CB 0.140 28.846 28.738 -0.053 0.000 0.899 154 Q HN 0.312 nan 8.270 nan 0.000 0.442 155 S N -0.188 115.540 115.700 0.047 0.000 2.524 155 S HA 0.129 4.599 4.470 -0.000 0.000 0.216 155 S C 0.492 175.159 174.600 0.112 0.000 0.987 155 S CA -0.016 58.235 58.200 0.086 0.000 0.909 155 S CB 0.248 63.521 63.200 0.122 0.000 0.781 155 S HN 0.272 nan 8.310 nan 0.000 0.521 156 K N 0.075 120.535 120.400 0.100 0.000 3.209 156 K HA -0.192 4.128 4.320 -0.000 0.000 0.289 156 K C -0.502 176.165 176.600 0.112 0.000 1.191 156 K CA 0.475 56.812 56.287 0.082 0.000 0.851 156 K CB -2.164 30.362 32.500 0.044 0.000 1.242 156 K HN 0.514 nan 8.250 nan 0.000 0.480 157 F N 1.771 121.735 119.950 0.022 0.000 2.543 157 F HA 0.134 4.661 4.527 -0.000 0.000 0.375 157 F C 0.757 176.579 175.800 0.037 0.000 1.075 157 F CA -0.408 57.605 58.000 0.022 0.000 1.225 157 F CB 0.447 39.449 39.000 0.004 0.000 1.099 157 F HN -0.070 nan 8.300 nan 0.000 0.561 158 I N 7.852 128.148 120.570 -0.456 0.000 2.353 158 I HA 0.331 4.501 4.170 -0.000 0.000 0.293 158 I C -0.381 175.596 176.117 -0.232 0.000 0.992 158 I CA -0.442 60.689 61.300 -0.281 0.000 1.268 158 I CB 0.904 38.736 38.000 -0.280 0.000 1.387 158 I HN 0.594 nan 8.210 nan 0.000 0.478 159 L N 4.210 125.416 121.223 -0.029 0.000 2.654 159 L HA 0.931 5.270 4.340 -0.000 0.000 0.257 159 L C -0.603 176.322 176.870 0.092 0.000 1.093 159 L CA -0.984 53.953 54.840 0.162 0.000 0.903 159 L CB 1.481 43.758 42.059 0.362 0.000 1.520 159 L HN 0.437 nan 8.230 nan 0.000 0.402 160 A N 1.006 123.936 122.820 0.184 0.000 2.260 160 A HA 0.776 5.096 4.320 -0.000 0.000 0.314 160 A C -1.079 176.535 177.584 0.051 0.000 1.257 160 A CA -0.296 51.814 52.037 0.122 0.000 0.871 160 A CB 0.757 19.858 19.000 0.168 0.000 1.166 160 A HN 0.695 nan 8.150 nan 0.000 0.522 161 L N 2.731 123.969 121.223 0.024 0.000 2.276 161 L HA 0.372 4.712 4.340 -0.000 0.000 0.286 161 L C 0.290 177.190 176.870 0.049 0.000 1.024 161 L CA -0.141 54.692 54.840 -0.012 0.000 0.826 161 L CB 1.016 43.033 42.059 -0.069 0.000 1.211 161 L HN 0.678 nan 8.230 nan 0.000 0.422 162 K N 4.542 124.941 120.400 -0.001 0.000 2.312 162 K HA 0.442 4.762 4.320 -0.000 0.000 0.287 162 K C -1.394 175.173 176.600 -0.056 0.000 1.062 162 K CA -0.415 55.852 56.287 -0.034 0.000 0.934 162 K CB 0.710 33.171 32.500 -0.064 0.000 1.027 162 K HN 0.481 nan 8.250 nan 0.000 0.478 163 V N 6.710 126.581 119.914 -0.072 0.000 2.417 163 V HA 0.395 4.515 4.120 -0.000 0.000 0.291 163 V C -0.130 175.708 176.094 -0.426 0.000 1.024 163 V CA -0.854 61.329 62.300 -0.194 0.000 0.861 163 V CB 1.322 33.153 31.823 0.013 0.000 0.985 163 V HN 0.710 nan 8.190 nan 0.000 0.436 164 L N 4.260 125.179 121.223 -0.508 0.000 2.333 164 L HA 0.633 4.973 4.340 -0.000 0.000 0.269 164 L C -0.955 175.653 176.870 -0.436 0.000 1.010 164 L CA -0.492 54.075 54.840 -0.455 0.000 0.818 164 L CB 2.250 44.152 42.059 -0.262 0.000 1.306 164 L HN 0.482 nan 8.230 nan 0.000 0.430 165 F N 1.229 121.174 119.950 -0.008 0.000 2.334 165 F HA 0.274 4.801 4.527 -0.000 0.000 0.367 165 F C 1.139 176.948 175.800 0.015 0.000 1.115 165 F CA -0.754 57.248 58.000 0.003 0.000 1.116 165 F CB 1.002 40.022 39.000 0.034 0.000 1.230 165 F HN 0.443 nan 8.300 nan 0.000 0.484 166 K N 1.728 122.223 120.400 0.159 0.000 2.442 166 K HA -0.085 4.235 4.320 -0.000 0.000 0.198 166 K C 1.829 178.490 176.600 0.101 0.000 1.044 166 K CA 0.880 57.218 56.287 0.087 0.000 0.948 166 K CB -0.064 32.465 32.500 0.049 0.000 0.762 166 K HN 0.687 nan 8.250 nan 0.000 0.472 167 A N 1.769 124.668 122.820 0.131 0.000 1.854 167 A HA -0.170 4.150 4.320 -0.000 0.000 0.214 167 A C 2.114 179.751 177.584 0.089 0.000 1.192 167 A CA 1.027 53.113 52.037 0.080 0.000 0.611 167 A CB -0.308 18.712 19.000 0.033 0.000 0.832 167 A HN 0.245 nan 8.150 nan 0.000 0.442 168 Q N -0.129 119.755 119.800 0.141 0.000 2.046 168 Q HA 0.054 4.394 4.340 -0.000 0.000 0.200 168 Q C 0.077 176.198 176.000 0.203 0.000 0.975 168 Q CA 0.336 56.227 55.803 0.146 0.000 0.836 168 Q CB -0.425 28.417 28.738 0.173 0.000 0.896 168 Q HN 0.573 nan 8.270 nan 0.000 0.428 169 L N 2.998 124.370 121.223 0.248 0.000 2.894 169 L HA -0.174 4.166 4.340 -0.000 0.000 0.286 169 L C -0.257 176.681 176.870 0.113 0.000 1.077 169 L CA 0.612 55.562 54.840 0.183 0.000 1.070 169 L CB -1.094 40.993 42.059 0.046 0.000 1.470 169 L HN 0.360 nan 8.230 nan 0.000 0.452 176 H N 1.057 120.046 119.070 -0.135 0.000 2.325 176 H HA -0.168 4.388 4.556 -0.000 0.000 0.293 176 H C 1.324 176.560 175.328 -0.153 0.000 1.106 176 H CA 2.410 58.380 56.048 -0.130 0.000 1.247 176 H CB 0.342 30.032 29.762 -0.121 0.000 1.359 176 H HN 0.135 nan 8.280 nan 0.000 0.488 177 Q N -0.338 119.127 119.800 -0.559 0.000 2.394 177 Q HA -0.016 4.324 4.340 -0.000 0.000 0.218 177 Q C 2.518 178.294 176.000 -0.373 0.000 0.907 177 Q CA -0.058 55.385 55.803 -0.600 0.000 0.919 177 Q CB 0.000 28.330 28.738 -0.681 0.000 1.051 177 Q HN 0.337 nan 8.270 nan 0.000 0.538 178 L N 2.028 123.050 121.223 -0.334 0.000 2.013 178 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 178 L C 2.163 178.888 176.870 -0.241 0.000 1.073 178 L CA 1.916 56.588 54.840 -0.280 0.000 0.753 178 L CB -0.656 41.243 42.059 -0.267 0.000 0.890 178 L HN 0.118 nan 8.230 nan 0.000 0.432 179 R N -1.014 119.361 120.500 -0.207 0.000 2.080 179 R HA -0.190 4.150 4.340 -0.000 0.000 0.236 179 R C 2.387 178.594 176.300 -0.155 0.000 1.137 179 R CA 1.713 57.709 56.100 -0.172 0.000 0.943 179 R CB -0.651 29.585 30.300 -0.107 0.000 0.846 179 R HN 0.319 nan 8.270 nan 0.000 0.431 180 R N 1.238 121.643 120.500 -0.159 0.000 2.082 180 R HA -0.202 4.138 4.340 -0.000 0.000 0.234 180 R C 2.335 178.557 176.300 -0.130 0.000 1.136 180 R CA 2.009 58.028 56.100 -0.136 0.000 0.935 180 R CB -0.213 29.982 30.300 -0.174 0.000 0.842 180 R HN 0.373 nan 8.270 nan 0.000 0.430 181 E N -0.267 119.836 120.200 -0.161 0.000 2.331 181 E HA -0.158 4.192 4.350 -0.000 0.000 0.199 181 E C 1.364 177.896 176.600 -0.113 0.000 1.008 181 E CA 1.133 57.471 56.400 -0.103 0.000 0.843 181 E CB 0.194 29.820 29.700 -0.125 0.000 0.761 181 E HN 0.222 nan 8.360 nan 0.000 0.507 182 V N 0.487 120.304 119.914 -0.161 0.000 2.436 182 V HA -0.064 4.056 4.120 -0.000 0.000 0.240 182 V C 2.657 178.694 176.094 -0.095 0.000 1.040 182 V CA 1.829 64.017 62.300 -0.186 0.000 1.052 182 V CB -0.486 31.112 31.823 -0.375 0.000 0.707 182 V HN 0.521 nan 8.190 nan 0.000 0.469 183 E N 0.357 120.518 120.200 -0.065 0.000 2.070 183 E HA -0.290 4.059 4.350 -0.000 0.000 0.197 183 E C 1.937 178.601 176.600 0.107 0.000 1.004 183 E CA 2.296 58.729 56.400 0.055 0.000 0.805 183 E CB -0.725 28.981 29.700 0.010 0.000 0.744 183 E HN 0.635 nan 8.360 nan 0.000 0.451 184 I N -0.053 120.521 120.570 0.006 0.000 2.142 184 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 184 I C 3.083 179.133 176.117 -0.111 0.000 1.078 184 I CA 1.866 63.154 61.300 -0.019 0.000 1.343 184 I CB -0.190 37.795 38.000 -0.025 0.000 1.046 184 I HN 0.374 nan 8.210 nan 0.000 0.405 185 Q N 0.495 120.164 119.800 -0.219 0.000 2.119 185 Q HA -0.171 4.169 4.340 -0.000 0.000 0.201 185 Q C 2.271 178.148 176.000 -0.204 0.000 0.972 185 Q CA 1.901 57.477 55.803 -0.379 0.000 0.847 185 Q CB 0.112 28.640 28.738 -0.350 0.000 0.903 185 Q HN 0.498 nan 8.270 nan 0.000 0.433 186 S N -0.151 115.490 115.700 -0.098 0.000 2.419 186 S HA -0.140 4.330 4.470 -0.000 0.000 0.235 186 S C 1.116 175.593 174.600 -0.204 0.000 1.019 186 S CA 0.918 59.047 58.200 -0.119 0.000 0.982 186 S CB -0.248 62.901 63.200 -0.085 0.000 0.789 186 S HN 0.488 nan 8.310 nan 0.000 0.490 187 H N 0.042 119.096 119.070 -0.027 0.000 2.520 187 H HA 0.408 4.964 4.556 -0.000 0.000 0.284 187 H C -0.363 174.994 175.328 0.049 0.000 1.037 187 H CA 0.022 56.081 56.048 0.018 0.000 1.168 187 H CB 0.189 29.964 29.762 0.021 0.000 1.497 187 H HN 0.292 nan 8.280 nan 0.000 0.547 188 L N 1.449 122.718 121.223 0.077 0.000 2.333 188 L HA 0.449 4.789 4.340 -0.000 0.000 0.280 188 L C -0.011 176.893 176.870 0.057 0.000 1.004 188 L CA -0.471 54.459 54.840 0.150 0.000 0.820 188 L CB 2.065 44.166 42.059 0.070 0.000 1.247 188 L HN -0.106 nan 8.230 nan 0.000 0.416 189 R N 1.969 122.527 120.500 0.097 0.000 2.502 189 R HA 0.598 4.938 4.340 -0.000 0.000 0.300 189 R C -1.385 174.811 176.300 -0.174 0.000 0.984 189 R CA -0.960 55.132 56.100 -0.013 0.000 0.882 189 R CB 2.179 32.501 30.300 0.037 0.000 1.180 189 R HN 0.645 nan 8.270 nan 0.000 0.444 190 H N 2.631 121.508 119.070 -0.322 0.000 3.121 190 H HA 0.139 4.695 4.556 -0.000 0.000 0.337 190 H C -2.094 173.114 175.328 -0.200 0.000 1.198 190 H CA -1.220 54.585 56.048 -0.405 0.000 1.274 190 H CB 2.160 31.442 29.762 -0.799 0.000 1.954 190 H HN 0.292 nan 8.280 nan 0.000 0.531 191 P HA -0.124 nan 4.420 nan 0.000 0.221 191 P C 0.189 177.558 177.300 0.115 0.000 1.145 191 P CA 1.013 64.089 63.100 -0.039 0.000 0.795 191 P CB 0.395 32.010 31.700 -0.141 0.000 0.775 192 N N -0.337 118.604 118.700 0.402 0.000 2.268 192 N HA 0.190 4.929 4.740 -0.000 0.000 0.204 192 N C 0.316 175.873 175.510 0.078 0.000 1.124 192 N CA 0.152 53.328 53.050 0.210 0.000 0.838 192 N CB 0.711 39.315 38.487 0.196 0.000 0.994 192 N HN 0.299 nan 8.380 nan 0.000 0.489 193 I N 1.254 121.877 120.570 0.087 0.000 2.447 193 I HA 0.174 4.344 4.170 -0.000 0.000 0.287 193 I C -0.473 175.677 176.117 0.055 0.000 1.023 193 I CA -0.991 60.355 61.300 0.077 0.000 1.083 193 I CB 2.466 40.485 38.000 0.031 0.000 1.245 193 I HN -0.210 nan 8.210 nan 0.000 0.434 194 L N 6.566 127.843 121.223 0.090 0.000 2.559 194 L HA 0.102 4.442 4.340 -0.000 0.000 0.274 194 L C 0.587 177.415 176.870 -0.070 0.000 1.205 194 L CA 0.501 55.354 54.840 0.022 0.000 0.907 194 L CB 0.128 42.219 42.059 0.054 0.000 1.153 194 L HN 0.503 nan 8.230 nan 0.000 0.490 195 R N 3.774 124.178 120.500 -0.159 0.000 2.543 195 R HA 0.341 4.681 4.340 -0.000 0.000 0.277 195 R C -0.885 175.141 176.300 -0.456 0.000 1.074 195 R CA -0.053 55.859 56.100 -0.312 0.000 1.076 195 R CB 0.400 30.479 30.300 -0.368 0.000 0.993 195 R HN 0.694 nan 8.270 nan 0.000 0.459 196 L N 5.466 126.479 121.223 -0.350 0.000 2.280 196 L HA 0.239 4.578 4.340 -0.000 0.000 0.287 196 L C -0.327 176.415 176.870 -0.214 0.000 1.023 196 L CA -0.355 54.318 54.840 -0.279 0.000 0.819 196 L CB 0.927 42.898 42.059 -0.147 0.000 1.212 196 L HN 0.900 nan 8.230 nan 0.000 0.420 197 Y N 3.461 123.766 120.300 0.009 0.000 2.436 197 Y HA 0.295 4.845 4.550 -0.000 0.000 0.288 197 Y C 1.410 177.341 175.900 0.053 0.000 1.112 197 Y CA 0.202 58.307 58.100 0.008 0.000 1.220 197 Y CB 0.697 39.129 38.460 -0.047 0.000 1.073 197 Y HN 0.634 nan 8.280 nan 0.000 0.552 198 G N -1.244 107.667 108.800 0.185 0.000 2.342 198 G HA2 0.417 4.377 3.960 -0.000 0.000 0.297 198 G HA3 0.417 4.377 3.960 -0.000 0.000 0.297 198 G C -2.141 172.922 174.900 0.273 0.000 1.313 198 G CA -0.524 44.712 45.100 0.226 0.000 0.830 198 G HN 0.032 nan 8.290 nan 0.000 0.506 199 Y N -1.833 118.579 120.300 0.186 0.000 2.744 199 Y HA 0.894 5.443 4.550 -0.000 0.000 0.330 199 Y C -1.102 175.059 175.900 0.434 0.000 1.263 199 Y CA -2.640 55.555 58.100 0.157 0.000 1.065 199 Y CB 1.375 39.877 38.460 0.071 0.000 1.306 199 Y HN 1.526 nan 8.280 nan 0.000 0.459 200 F N -1.311 118.782 119.950 0.237 0.000 2.704 200 F HA 0.591 5.118 4.527 -0.000 0.000 0.312 200 F C -1.466 174.568 175.800 0.390 0.000 1.108 200 F CA -1.223 56.884 58.000 0.179 0.000 1.005 200 F CB 0.435 39.546 39.000 0.185 0.000 1.277 200 F HN 0.913 nan 8.300 nan 0.000 0.445 201 H N -0.557 118.718 119.070 0.342 0.000 2.559 201 H HA 0.622 5.178 4.556 -0.000 0.000 0.343 201 H C -0.558 174.989 175.328 0.365 0.000 1.209 201 H CA -0.488 55.693 56.048 0.221 0.000 1.287 201 H CB 1.961 31.814 29.762 0.150 0.000 1.650 201 H HN 0.727 nan 8.280 nan 0.000 0.567 202 D N -0.061 120.533 120.400 0.323 0.000 2.480 202 D HA 0.046 4.686 4.640 -0.000 0.000 0.243 202 D C 0.790 177.235 176.300 0.242 0.000 1.120 202 D CA 0.650 54.847 54.000 0.328 0.000 0.835 202 D CB 0.369 41.443 40.800 0.457 0.000 1.204 202 D HN 0.932 nan 8.370 nan 0.000 0.513 203 A N -0.070 122.897 122.820 0.246 0.000 3.300 203 A HA -0.164 4.156 4.320 -0.000 0.000 0.234 203 A C 1.227 178.895 177.584 0.140 0.000 1.310 203 A CA 1.892 54.054 52.037 0.208 0.000 1.123 203 A CB -2.739 16.388 19.000 0.211 0.000 1.143 203 A HN 0.486 nan 8.150 nan 0.000 0.853 204 T N -3.302 111.328 114.554 0.126 0.000 3.123 204 T HA 0.454 4.803 4.350 -0.000 0.000 0.266 204 T C 0.461 175.231 174.700 0.116 0.000 0.873 204 T CA 1.283 63.453 62.100 0.116 0.000 0.854 204 T CB 0.181 69.122 68.868 0.121 0.000 1.254 204 T HN 0.789 nan 8.240 nan 0.000 0.570 205 R N -0.079 120.451 120.500 0.050 0.000 2.799 205 R HA 0.820 5.160 4.340 -0.000 0.000 0.270 205 R C -1.968 174.127 176.300 -0.342 0.000 1.010 205 R CA -0.630 55.382 56.100 -0.147 0.000 0.916 205 R CB 2.729 32.886 30.300 -0.238 0.000 1.228 205 R HN 0.126 nan 8.270 nan 0.000 0.469 206 V N 1.721 121.277 119.914 -0.596 0.000 2.925 206 V HA 0.541 4.661 4.120 -0.000 0.000 0.311 206 V C -1.707 173.905 176.094 -0.804 0.000 1.104 206 V CA -0.749 61.214 62.300 -0.561 0.000 0.954 206 V CB 2.152 33.847 31.823 -0.213 0.000 1.022 206 V HN 0.634 nan 8.190 nan 0.000 0.427 207 Y N 3.776 123.802 120.300 -0.456 0.000 2.354 207 Y HA 0.675 5.225 4.550 -0.000 0.000 0.330 207 Y C -0.648 174.981 175.900 -0.452 0.000 1.011 207 Y CA -0.851 56.877 58.100 -0.620 0.000 1.099 207 Y CB 1.645 39.283 38.460 -1.370 0.000 1.179 207 Y HN 0.354 nan 8.280 nan 0.000 0.442 208 L N 4.795 125.951 121.223 -0.112 0.000 2.264 208 L HA 0.452 4.792 4.340 -0.000 0.000 0.289 208 L C -0.286 176.547 176.870 -0.062 0.000 1.044 208 L CA -0.362 54.450 54.840 -0.046 0.000 0.807 208 L CB 0.722 42.750 42.059 -0.052 0.000 1.192 208 L HN 0.518 nan 8.230 nan 0.000 0.425 209 I N 5.056 125.595 120.570 -0.052 0.000 2.329 209 I HA 0.205 4.374 4.170 -0.000 0.000 0.295 209 I C -0.185 175.954 176.117 0.037 0.000 1.109 209 I CA 0.154 61.417 61.300 -0.062 0.000 1.297 209 I CB -0.070 37.830 38.000 -0.166 0.000 1.433 209 I HN 0.382 nan 8.210 nan 0.000 0.509 210 L N 5.316 126.562 121.223 0.038 0.000 2.334 210 L HA 0.405 4.745 4.340 -0.000 0.000 0.270 210 L C 0.606 177.509 176.870 0.055 0.000 1.018 210 L CA -0.730 54.078 54.840 -0.053 0.000 0.811 210 L CB 1.247 43.292 42.059 -0.023 0.000 1.271 210 L HN 0.535 nan 8.230 nan 0.000 0.443 211 E N 1.063 121.153 120.200 -0.184 0.000 2.414 211 E HA -0.068 4.282 4.350 -0.000 0.000 0.263 211 E C -1.503 175.203 176.600 0.176 0.000 1.000 211 E CA -0.076 56.389 56.400 0.108 0.000 0.914 211 E CB 0.560 30.251 29.700 -0.014 0.000 0.948 211 E HN 0.431 nan 8.360 nan 0.000 0.444 212 Y N 3.159 123.526 120.300 0.111 0.000 2.323 212 Y HA 0.508 5.058 4.550 -0.000 0.000 0.331 212 Y C -0.955 174.963 175.900 0.030 0.000 1.092 212 Y CA -0.758 57.371 58.100 0.049 0.000 1.150 212 Y CB 1.267 39.746 38.460 0.031 0.000 1.200 212 Y HN 0.488 nan 8.280 nan 0.000 0.472 213 A N 8.032 130.466 122.820 -0.644 0.000 2.273 213 A HA 0.458 4.778 4.320 -0.000 0.000 0.320 213 A C -2.298 174.806 177.584 -0.801 0.000 1.358 213 A CA -1.835 49.884 52.037 -0.530 0.000 0.910 213 A CB 0.429 19.284 19.000 -0.243 0.000 1.159 213 A HN 0.757 nan 8.150 nan 0.000 0.526 214 P HA -0.082 nan 4.420 nan 0.000 0.222 214 P C 0.611 177.793 177.300 -0.196 0.000 1.147 214 P CA 0.823 63.631 63.100 -0.488 0.000 0.790 214 P CB 0.245 31.841 31.700 -0.173 0.000 0.780 215 L N -2.099 119.028 121.223 -0.161 0.000 2.769 215 L HA 0.405 4.745 4.340 -0.000 0.000 0.240 215 L C 1.354 178.197 176.870 -0.045 0.000 1.163 215 L CA 0.331 55.130 54.840 -0.068 0.000 0.962 215 L CB -0.838 41.193 42.059 -0.047 0.000 1.258 215 L HN 0.048 nan 8.230 nan 0.000 0.513 216 G N -0.168 108.593 108.800 -0.067 0.000 2.593 216 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.237 216 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.237 216 G C 0.111 175.004 174.900 -0.011 0.000 1.312 216 G CA -0.150 44.939 45.100 -0.018 0.000 0.896 216 G HN 0.417 nan 8.290 nan 0.000 0.574 217 T N -2.350 112.225 114.554 0.036 0.000 2.922 217 T HA 0.590 4.940 4.350 -0.000 0.000 0.285 217 T C 1.518 176.264 174.700 0.077 0.000 1.005 217 T CA 0.321 62.452 62.100 0.051 0.000 1.061 217 T CB 1.733 70.655 68.868 0.091 0.000 1.007 217 T HN 1.322 nan 8.240 nan 0.000 0.502 218 V N 1.802 121.740 119.914 0.041 0.000 2.594 218 V HA -0.110 4.010 4.120 -0.000 0.000 0.253 218 V C 1.996 178.209 176.094 0.198 0.000 1.069 218 V CA 1.881 64.212 62.300 0.051 0.000 1.082 218 V CB -1.410 30.384 31.823 -0.049 0.000 0.680 218 V HN 0.958 nan 8.190 nan 0.000 0.469 219 Y N 1.042 121.384 120.300 0.070 0.000 2.200 219 Y HA -0.230 4.320 4.550 -0.000 0.000 0.290 219 Y C 2.764 178.709 175.900 0.075 0.000 1.137 219 Y CA 2.078 60.225 58.100 0.077 0.000 1.163 219 Y CB -0.126 38.360 38.460 0.043 0.000 0.988 219 Y HN 0.053 nan 8.280 nan 0.000 0.518 220 R N 0.224 120.881 120.500 0.262 0.000 2.066 220 R HA -0.203 4.137 4.340 -0.000 0.000 0.232 220 R C 2.305 178.645 176.300 0.066 0.000 1.131 220 R CA 1.737 57.919 56.100 0.136 0.000 0.955 220 R CB -0.304 30.099 30.300 0.172 0.000 0.851 220 R HN 0.424 nan 8.270 nan 0.000 0.432 221 E N 0.441 120.715 120.200 0.124 0.000 2.070 221 E HA -0.235 4.115 4.350 -0.000 0.000 0.197 221 E C 1.757 178.514 176.600 0.263 0.000 1.004 221 E CA 1.369 57.882 56.400 0.190 0.000 0.805 221 E CB -0.299 29.530 29.700 0.214 0.000 0.744 221 E HN 0.234 nan 8.360 nan 0.000 0.451 222 L N 0.854 122.182 121.223 0.174 0.000 2.046 222 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 222 L C 2.433 179.208 176.870 -0.158 0.000 1.077 222 L CA 2.391 57.148 54.840 -0.139 0.000 0.747 222 L CB -0.790 41.122 42.059 -0.245 0.000 0.896 222 L HN 0.424 nan 8.230 nan 0.000 0.432 223 Q N -0.886 118.797 119.800 -0.194 0.000 2.230 223 Q HA -0.219 4.120 4.340 -0.000 0.000 0.202 223 Q C 2.075 178.034 176.000 -0.069 0.000 0.963 223 Q CA 1.447 57.142 55.803 -0.179 0.000 0.866 223 Q CB -0.545 28.027 28.738 -0.277 0.000 0.931 223 Q HN 0.541 nan 8.270 nan 0.000 0.452 224 K N 1.346 121.735 120.400 -0.017 0.000 1.984 224 K HA -0.037 4.283 4.320 -0.000 0.000 0.209 224 K C 0.382 176.998 176.600 0.025 0.000 1.046 224 K CA 0.611 56.908 56.287 0.017 0.000 0.934 224 K CB -0.030 32.495 32.500 0.042 0.000 0.717 224 K HN 0.217 nan 8.250 nan 0.000 0.438 225 L N 1.816 123.080 121.223 0.068 0.000 2.292 225 L HA 0.126 4.466 4.340 -0.000 0.000 0.284 225 L C 1.207 178.091 176.870 0.022 0.000 1.065 225 L CA -0.436 54.450 54.840 0.078 0.000 0.806 225 L CB 1.727 43.907 42.059 0.203 0.000 1.175 225 L HN 0.195 nan 8.230 nan 0.000 0.431 226 S N 1.787 117.478 115.700 -0.015 0.000 2.515 226 S HA 0.040 4.510 4.470 -0.000 0.000 0.231 226 S C 0.370 174.893 174.600 -0.128 0.000 0.987 226 S CA 0.933 59.096 58.200 -0.061 0.000 0.936 226 S CB -0.003 63.168 63.200 -0.049 0.000 0.766 226 S HN 0.604 nan 8.310 nan 0.000 0.528 227 K N -0.935 119.386 120.400 -0.131 0.000 2.642 227 K HA 0.355 4.675 4.320 -0.000 0.000 0.290 227 K C -2.049 174.536 176.600 -0.025 0.000 1.006 227 K CA -0.691 55.489 56.287 -0.178 0.000 0.869 227 K CB 0.758 33.205 32.500 -0.089 0.000 1.499 227 K HN -0.045 nan 8.250 nan 0.000 0.403 228 F N 1.647 121.629 119.950 0.053 0.000 2.480 228 F HA 0.234 4.761 4.527 -0.000 0.000 0.329 228 F C 0.319 176.133 175.800 0.023 0.000 1.091 228 F CA -1.479 56.527 58.000 0.010 0.000 0.972 228 F CB 1.046 40.042 39.000 -0.007 0.000 1.150 228 F HN 0.551 nan 8.300 nan 0.000 0.467 229 D N 0.212 120.715 120.400 0.172 0.000 2.346 229 D HA -0.010 4.630 4.640 -0.000 0.000 0.236 229 D C 0.679 177.053 176.300 0.123 0.000 1.259 229 D CA -0.083 53.972 54.000 0.092 0.000 0.898 229 D CB 0.532 41.333 40.800 0.002 0.000 1.178 229 D HN 0.669 nan 8.370 nan 0.000 0.457 230 E N -0.855 119.415 120.200 0.118 0.000 2.204 230 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 230 E C 1.745 178.271 176.600 -0.123 0.000 0.990 230 E CA 0.910 57.385 56.400 0.125 0.000 0.821 230 E CB -0.057 29.708 29.700 0.110 0.000 0.750 230 E HN 0.649 nan 8.360 nan 0.000 0.477 231 Q N 1.358 121.070 119.800 -0.147 0.000 1.990 231 Q HA -0.195 4.144 4.340 -0.000 0.000 0.200 231 Q C 2.328 178.173 176.000 -0.258 0.000 0.980 231 Q CA 1.214 56.886 55.803 -0.218 0.000 0.832 231 Q CB -0.008 28.620 28.738 -0.183 0.000 0.897 231 Q HN 0.073 nan 8.270 nan 0.000 0.427 232 R N -0.411 119.910 120.500 -0.298 0.000 2.094 232 R HA -0.152 4.188 4.340 -0.000 0.000 0.239 232 R C 2.188 178.156 176.300 -0.553 0.000 1.137 232 R CA 2.295 58.049 56.100 -0.577 0.000 0.943 232 R CB -0.476 29.388 30.300 -0.726 0.000 0.850 232 R HN 0.336 nan 8.270 nan 0.000 0.433 233 T N 0.633 115.107 114.554 -0.134 0.000 2.635 233 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 233 T C 1.867 176.710 174.700 0.238 0.000 1.040 233 T CA 1.618 63.859 62.100 0.235 0.000 1.156 233 T CB -0.493 68.687 68.868 0.521 0.000 0.863 233 T HN 0.506 nan 8.240 nan 0.000 0.430 234 A N 1.531 124.387 122.820 0.059 0.000 1.902 234 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 234 A C 2.589 180.170 177.584 -0.005 0.000 1.181 234 A CA 2.242 54.262 52.037 -0.029 0.000 0.623 234 A CB -1.386 17.363 19.000 -0.418 0.000 0.818 234 A HN 0.532 nan 8.150 nan 0.000 0.443 235 T N -0.936 113.554 114.554 -0.107 0.000 2.652 235 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 235 T C 1.808 176.535 174.700 0.045 0.000 1.039 235 T CA 1.724 63.770 62.100 -0.091 0.000 1.153 235 T CB -0.528 68.206 68.868 -0.224 0.000 0.863 235 T HN 0.443 nan 8.240 nan 0.000 0.428 236 Y N 1.280 121.567 120.300 -0.020 0.000 2.081 236 Y HA -0.097 4.453 4.550 -0.000 0.000 0.280 236 Y C 2.525 178.509 175.900 0.140 0.000 1.163 236 Y CA -0.186 57.927 58.100 0.021 0.000 1.135 236 Y CB -1.016 37.413 38.460 -0.052 0.000 0.970 236 Y HN 0.115 nan 8.280 nan 0.000 0.498 237 I N -0.429 120.381 120.570 0.400 0.000 2.248 237 I HA -0.313 3.857 4.170 -0.000 0.000 0.248 237 I C 2.195 178.425 176.117 0.188 0.000 1.107 237 I CA 1.710 63.188 61.300 0.297 0.000 1.373 237 I CB -1.681 36.502 38.000 0.305 0.000 1.055 237 I HN 0.231 nan 8.210 nan 0.000 0.418 238 T N 0.827 115.475 114.554 0.157 0.000 2.701 238 T HA -0.141 4.209 4.350 -0.000 0.000 0.263 238 T C 1.732 176.497 174.700 0.108 0.000 1.040 238 T CA 1.352 63.519 62.100 0.112 0.000 1.147 238 T CB -0.175 68.738 68.868 0.075 0.000 0.865 238 T HN 0.470 nan 8.240 nan 0.000 0.426 239 E N 1.292 121.564 120.200 0.119 0.000 2.070 239 E HA -0.140 4.210 4.350 -0.000 0.000 0.197 239 E C 2.302 178.950 176.600 0.080 0.000 1.004 239 E CA 0.922 57.389 56.400 0.112 0.000 0.805 239 E CB -0.500 29.274 29.700 0.124 0.000 0.744 239 E HN 0.365 nan 8.360 nan 0.000 0.451 240 L N 0.717 121.991 121.223 0.085 0.000 2.017 240 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 240 L C 2.630 179.503 176.870 0.005 0.000 1.073 240 L CA 1.194 56.054 54.840 0.034 0.000 0.745 240 L CB -0.451 41.652 42.059 0.073 0.000 0.894 240 L HN 0.162 nan 8.230 nan 0.000 0.432 241 A N 0.217 123.065 122.820 0.047 0.000 1.917 241 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 241 A C 1.914 179.513 177.584 0.024 0.000 1.182 241 A CA 2.191 54.254 52.037 0.043 0.000 0.633 241 A CB -0.662 18.386 19.000 0.080 0.000 0.819 241 A HN 0.539 nan 8.150 nan 0.000 0.448 242 N N 0.371 119.098 118.700 0.046 0.000 2.106 242 N HA -0.086 4.654 4.740 -0.000 0.000 0.188 242 N C 1.922 177.379 175.510 -0.088 0.000 1.029 242 N CA 1.694 54.790 53.050 0.076 0.000 0.848 242 N CB -0.751 37.854 38.487 0.197 0.000 1.007 242 N HN 0.469 nan 8.380 nan 0.000 0.423 243 A N 1.275 123.935 122.820 -0.266 0.000 1.933 243 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 243 A C 2.400 179.867 177.584 -0.197 0.000 1.175 243 A CA 0.910 52.642 52.037 -0.508 0.000 0.628 243 A CB -0.681 18.118 19.000 -0.336 0.000 0.814 243 A HN 0.200 nan 8.150 nan 0.000 0.444 244 L N -0.986 120.141 121.223 -0.160 0.000 2.072 244 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 244 L C 2.935 179.573 176.870 -0.386 0.000 1.079 244 L CA 1.417 56.096 54.840 -0.268 0.000 0.752 244 L CB -0.399 41.513 42.059 -0.245 0.000 0.906 244 L HN 0.514 nan 8.230 nan 0.000 0.436 245 S N -0.767 114.841 115.700 -0.153 0.000 2.368 245 S HA -0.273 4.197 4.470 -0.000 0.000 0.225 245 S C 2.053 176.670 174.600 0.029 0.000 1.030 245 S CA 1.290 59.469 58.200 -0.036 0.000 0.999 245 S CB -0.357 62.881 63.200 0.063 0.000 0.844 245 S HN 0.470 nan 8.310 nan 0.000 0.459 246 Y N 1.385 121.649 120.300 -0.060 0.000 2.070 246 Y HA -0.213 4.337 4.550 -0.000 0.000 0.280 246 Y C 2.694 178.596 175.900 0.002 0.000 1.148 246 Y CA 1.952 60.053 58.100 0.002 0.000 1.125 246 Y CB -1.027 37.439 38.460 0.010 0.000 0.975 246 Y HN 0.389 nan 8.280 nan 0.000 0.492 247 C N 0.509 119.877 119.300 0.114 0.000 2.401 247 C HA -0.258 4.202 4.460 -0.000 0.000 0.276 247 C C 2.506 177.541 174.990 0.076 0.000 1.233 247 C CA 1.895 60.963 59.018 0.083 0.000 1.753 247 C CB -1.735 26.092 27.740 0.145 0.000 2.029 247 C HN 0.688 nan 8.230 nan 0.000 0.478 248 H N 0.328 119.426 119.070 0.046 0.000 2.423 248 H HA -0.108 4.448 4.556 -0.000 0.000 0.297 248 H C 2.438 177.759 175.328 -0.011 0.000 1.075 248 H CA 1.305 57.373 56.048 0.033 0.000 1.342 248 H CB -0.109 29.683 29.762 0.049 0.000 1.395 248 H HN 0.599 nan 8.280 nan 0.000 0.530 249 S N 1.146 116.880 115.700 0.057 0.000 2.500 249 S HA -0.105 4.365 4.470 -0.000 0.000 0.239 249 S C 1.362 175.915 174.600 -0.078 0.000 0.989 249 S CA 0.861 59.046 58.200 -0.025 0.000 0.951 249 S CB -0.064 63.089 63.200 -0.078 0.000 0.759 249 S HN 0.380 nan 8.310 nan 0.000 0.523 250 K N 0.463 120.805 120.400 -0.095 0.000 2.440 250 K HA 0.299 4.619 4.320 -0.000 0.000 0.206 250 K C -0.100 176.513 176.600 0.022 0.000 1.025 250 K CA -0.501 55.750 56.287 -0.061 0.000 1.135 250 K CB 0.234 32.671 32.500 -0.106 0.000 0.856 250 K HN 0.036 nan 8.250 nan 0.000 0.502 251 R N 0.594 121.128 120.500 0.057 0.000 3.525 251 R HA -0.127 4.213 4.340 -0.000 0.000 0.276 251 R C -0.959 175.409 176.300 0.114 0.000 1.116 251 R CA 0.384 56.531 56.100 0.077 0.000 0.745 251 R CB -2.379 27.955 30.300 0.056 0.000 1.185 251 R HN 0.030 nan 8.270 nan 0.000 0.454 252 V N 2.462 122.471 119.914 0.159 0.000 2.384 252 V HA 0.455 4.575 4.120 -0.000 0.000 0.287 252 V C 0.930 177.190 176.094 0.278 0.000 1.020 252 V CA -0.763 61.647 62.300 0.184 0.000 0.850 252 V CB 1.872 33.802 31.823 0.179 0.000 0.987 252 V HN 0.260 nan 8.190 nan 0.000 0.436 253 I N 1.337 122.033 120.570 0.210 0.000 2.339 253 I HA 0.469 4.639 4.170 -0.000 0.000 0.290 253 I C 1.135 177.377 176.117 0.208 0.000 0.994 253 I CA -0.386 61.057 61.300 0.239 0.000 1.191 253 I CB 1.131 39.234 38.000 0.172 0.000 1.343 253 I HN 0.679 nan 8.210 nan 0.000 0.458 254 H N 7.780 126.930 119.070 0.133 0.000 2.326 254 H HA -0.028 4.527 4.556 -0.000 0.000 0.301 254 H C 0.892 176.219 175.328 -0.002 0.000 1.081 254 H CA 2.139 58.194 56.048 0.012 0.000 1.334 254 H CB 0.376 30.068 29.762 -0.116 0.000 1.385 254 H HN 0.846 nan 8.280 nan 0.000 0.504 255 R N -0.645 119.949 120.500 0.156 0.000 3.922 255 R HA -0.185 4.155 4.340 -0.000 0.000 0.447 255 R C -0.471 175.820 176.300 -0.016 0.000 1.035 255 R CA 1.250 57.365 56.100 0.025 0.000 1.289 255 R CB -1.588 28.706 30.300 -0.011 0.000 1.906 255 R HN 0.371 nan 8.270 nan 0.000 0.540 256 D N 0.139 120.648 120.400 0.182 0.000 3.078 256 D HA 0.272 4.912 4.640 -0.000 0.000 0.363 256 D C -0.891 175.483 176.300 0.122 0.000 1.391 256 D CA -0.311 53.727 54.000 0.064 0.000 0.754 256 D CB 0.275 41.065 40.800 -0.016 0.000 1.238 256 D HN 0.083 nan 8.370 nan 0.000 0.500 257 I N 2.234 122.804 120.570 -0.001 0.000 2.452 257 I HA 0.217 4.386 4.170 -0.000 0.000 0.287 257 I C 0.324 176.248 176.117 -0.321 0.000 1.079 257 I CA 0.532 61.681 61.300 -0.250 0.000 1.387 257 I CB 0.287 38.115 38.000 -0.287 0.000 1.404 257 I HN 0.093 nan 8.210 nan 0.000 0.522 258 K N 5.537 125.690 120.400 -0.411 0.000 2.579 258 K HA 0.519 4.839 4.320 -0.000 0.000 0.284 258 K C -2.867 173.533 176.600 -0.332 0.000 0.990 258 K CA -1.506 54.360 56.287 -0.700 0.000 0.880 258 K CB 1.418 33.187 32.500 -1.218 0.000 1.488 258 K HN -0.059 nan 8.250 nan 0.000 0.425 259 P HA -0.271 nan 4.420 nan 0.000 0.216 259 P C 0.681 178.028 177.300 0.080 0.000 1.154 259 P CA 1.589 64.742 63.100 0.088 0.000 0.865 259 P CB 0.066 31.923 31.700 0.262 0.000 0.789 260 E N -0.559 119.640 120.200 -0.003 0.000 2.338 260 E HA -0.132 4.218 4.350 -0.000 0.000 0.197 260 E C 0.634 177.181 176.600 -0.089 0.000 1.007 260 E CA 0.975 57.310 56.400 -0.108 0.000 0.849 260 E CB -1.288 28.219 29.700 -0.322 0.000 0.774 260 E HN 0.482 nan 8.360 nan 0.000 0.506 261 N N 0.505 119.147 118.700 -0.096 0.000 2.251 261 N HA 0.207 4.947 4.740 -0.000 0.000 0.217 261 N C -0.469 174.986 175.510 -0.093 0.000 1.124 261 N CA -0.167 52.833 53.050 -0.082 0.000 0.843 261 N CB 0.544 38.985 38.487 -0.077 0.000 1.024 261 N HN -0.005 nan 8.380 nan 0.000 0.501 262 L N 1.592 122.771 121.223 -0.073 0.000 2.341 262 L HA 0.551 4.891 4.340 -0.000 0.000 0.278 262 L C -0.611 176.215 176.870 -0.073 0.000 1.005 262 L CA -0.600 54.190 54.840 -0.083 0.000 0.818 262 L CB 1.811 43.823 42.059 -0.078 0.000 1.259 262 L HN -0.064 nan 8.230 nan 0.000 0.418 263 L N 3.619 124.791 121.223 -0.084 0.000 2.301 263 L HA 0.633 4.973 4.340 -0.000 0.000 0.264 263 L C -0.869 175.943 176.870 -0.096 0.000 1.016 263 L CA -0.777 54.017 54.840 -0.077 0.000 0.821 263 L CB 2.562 44.584 42.059 -0.063 0.000 1.346 263 L HN 0.427 nan 8.230 nan 0.000 0.429 264 L N 0.711 121.877 121.223 -0.094 0.000 2.349 264 L HA 0.565 4.905 4.340 -0.000 0.000 0.278 264 L C 0.517 177.330 176.870 -0.096 0.000 0.996 264 L CA -0.481 54.310 54.840 -0.081 0.000 0.825 264 L CB 1.664 43.688 42.059 -0.059 0.000 1.243 264 L HN 0.658 nan 8.230 nan 0.000 0.412 265 G N 0.498 109.256 108.800 -0.069 0.000 2.611 265 G HA2 0.176 4.136 3.960 -0.000 0.000 0.273 265 G HA3 0.176 4.136 3.960 -0.000 0.000 0.273 265 G C 0.988 175.850 174.900 -0.064 0.000 1.305 265 G CA 0.202 45.258 45.100 -0.073 0.000 1.010 265 G HN 0.710 nan 8.290 nan 0.000 0.509 266 S N -1.552 114.116 115.700 -0.053 0.000 2.474 266 S HA 0.108 4.578 4.470 -0.000 0.000 0.235 266 S C 1.850 176.434 174.600 -0.027 0.000 0.997 266 S CA 1.126 59.303 58.200 -0.038 0.000 0.949 266 S CB 0.061 63.247 63.200 -0.023 0.000 0.766 266 S HN 0.961 nan 8.310 nan 0.000 0.517 267 A N 0.372 123.178 122.820 -0.024 0.000 2.348 267 A HA 0.652 4.971 4.320 -0.000 0.000 0.224 267 A C 1.590 179.160 177.584 -0.023 0.000 1.227 267 A CA 0.260 52.284 52.037 -0.022 0.000 0.885 267 A CB -0.696 18.294 19.000 -0.018 0.000 0.933 267 A HN 1.409 nan 8.150 nan 0.000 0.506 268 G N 0.581 109.369 108.800 -0.020 0.000 2.143 268 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.249 268 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.249 268 G C -0.036 174.883 174.900 0.032 0.000 0.981 268 G CA 0.227 45.324 45.100 -0.005 0.000 0.665 268 G HN 0.913 nan 8.290 nan 0.000 0.528 269 E N 1.014 121.223 120.200 0.015 0.000 2.360 269 E HA 0.373 4.722 4.350 -0.000 0.000 0.269 269 E C 0.614 177.230 176.600 0.027 0.000 1.022 269 E CA -0.716 55.705 56.400 0.036 0.000 0.887 269 E CB 1.597 31.309 29.700 0.019 0.000 0.990 269 E HN 0.607 nan 8.360 nan 0.000 0.426 270 L N 2.440 123.692 121.223 0.049 0.000 2.467 270 L HA 0.183 4.523 4.340 -0.000 0.000 0.270 270 L C -0.188 176.670 176.870 -0.020 0.000 1.205 270 L CA 0.099 54.916 54.840 -0.039 0.000 0.828 270 L CB 0.379 42.403 42.059 -0.058 0.000 1.101 270 L HN 0.587 nan 8.230 nan 0.000 0.479 271 K N 5.975 126.346 120.400 -0.047 0.000 2.687 271 K HA 0.400 4.720 4.320 -0.000 0.000 0.249 271 K C -1.162 175.422 176.600 -0.025 0.000 0.994 271 K CA -0.450 55.827 56.287 -0.017 0.000 0.913 271 K CB 1.439 33.930 32.500 -0.015 0.000 1.202 271 K HN 0.505 nan 8.250 nan 0.000 0.460 272 I N 2.763 123.324 120.570 -0.015 0.000 2.618 272 I HA 0.155 4.325 4.170 -0.000 0.000 0.284 272 I C 0.521 176.681 176.117 0.071 0.000 1.146 272 I CA 0.256 61.518 61.300 -0.063 0.000 1.425 272 I CB 0.799 38.729 38.000 -0.117 0.000 1.383 272 I HN 0.629 nan 8.210 nan 0.000 0.562 273 A N 4.008 126.820 122.820 -0.012 0.000 2.483 273 A HA 0.578 4.897 4.320 -0.000 0.000 0.286 273 A C -0.273 177.341 177.584 0.050 0.000 1.207 273 A CA -0.462 51.644 52.037 0.115 0.000 0.764 273 A CB 1.115 20.151 19.000 0.059 0.000 1.341 273 A HN 0.769 nan 8.150 nan 0.000 0.428 274 D N -1.668 118.818 120.400 0.144 0.000 2.872 274 D HA -0.144 4.496 4.640 -0.000 0.000 0.248 274 D C -0.747 175.522 176.300 -0.052 0.000 1.104 274 D CA 0.600 54.639 54.000 0.065 0.000 0.784 274 D CB -1.591 39.223 40.800 0.022 0.000 1.036 274 D HN 0.459 nan 8.370 nan 0.000 0.426 275 F N -0.167 119.752 119.950 -0.051 0.000 2.818 275 F HA 0.281 4.808 4.527 -0.000 0.000 0.303 275 F C 2.188 177.868 175.800 -0.200 0.000 1.250 275 F CA 0.163 58.063 58.000 -0.166 0.000 1.409 275 F CB 0.109 39.053 39.000 -0.093 0.000 1.183 275 F HN 0.352 nan 8.300 nan 0.000 0.534 276 G N -0.662 108.080 108.800 -0.097 0.000 2.422 276 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 276 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 276 G C 1.049 175.767 174.900 -0.304 0.000 1.140 276 G CA 0.273 45.256 45.100 -0.194 0.000 0.775 276 G HN 0.566 nan 8.290 nan 0.000 0.545 277 W N 1.429 122.590 121.300 -0.232 0.000 3.127 277 W HA 0.363 5.023 4.660 -0.000 0.000 0.344 277 W C 1.212 177.611 176.519 -0.201 0.000 1.151 277 W CA -0.118 57.110 57.345 -0.195 0.000 1.765 277 W CB 0.461 29.823 29.460 -0.163 0.000 1.085 277 W HN 0.125 nan 8.180 nan 0.000 0.596 278 S N 0.431 116.105 115.700 -0.044 0.000 2.603 278 S HA 0.628 5.098 4.470 -0.000 0.000 0.268 278 S C -0.458 174.090 174.600 -0.086 0.000 1.317 278 S CA -0.583 57.596 58.200 -0.035 0.000 1.012 278 S CB 2.090 65.306 63.200 0.028 0.000 0.926 278 S HN -0.020 nan 8.310 nan 0.000 0.539 279 V N 1.435 121.283 119.914 -0.110 0.000 3.242 279 V HA 0.386 4.506 4.120 -0.000 0.000 0.298 279 V C -1.128 174.791 176.094 -0.292 0.000 1.352 279 V CA -1.063 61.006 62.300 -0.385 0.000 1.052 279 V CB 1.912 33.587 31.823 -0.246 0.000 1.101 279 V HN 1.183 nan 8.190 nan 0.000 0.446 280 H N 2.658 121.753 119.070 0.042 0.000 2.771 280 H HA 0.667 5.223 4.556 -0.000 0.000 0.364 280 H C 0.031 175.366 175.328 0.012 0.000 1.133 280 H CA 0.160 56.224 56.048 0.027 0.000 1.423 280 H CB 0.981 30.745 29.762 0.005 0.000 1.425 280 H HN 0.891 nan 8.280 nan 0.000 0.606 281 A N 3.179 126.068 122.820 0.114 0.000 2.325 281 A HA 0.531 4.851 4.320 -0.000 0.000 0.333 281 A C -2.334 175.258 177.584 0.014 0.000 1.155 281 A CA -1.669 50.388 52.037 0.033 0.000 0.814 281 A CB 0.758 19.761 19.000 0.004 0.000 1.206 281 A HN 0.499 nan 8.150 nan 0.000 0.482 282 P HA 0.559 nan 4.420 nan 0.000 0.289 282 P C -0.116 177.108 177.300 -0.125 0.000 1.299 282 P CA -0.324 62.721 63.100 -0.092 0.000 0.766 282 P CB 0.976 32.620 31.700 -0.094 0.000 1.226 283 S N -1.679 113.831 115.700 -0.318 0.000 2.672 283 S HA 0.676 5.146 4.470 -0.000 0.000 0.271 283 S C -1.427 172.914 174.600 -0.432 0.000 1.171 283 S CA -0.442 57.566 58.200 -0.321 0.000 0.817 283 S CB 0.657 63.706 63.200 -0.251 0.000 1.150 283 S HN 0.413 nan 8.310 nan 0.000 0.478 284 S N -0.665 114.946 115.700 -0.149 0.000 2.661 284 S HA 0.958 5.428 4.470 -0.000 0.000 0.285 284 S C -0.371 174.343 174.600 0.190 0.000 1.138 284 S CA 0.091 58.304 58.200 0.021 0.000 0.855 284 S CB 1.566 64.778 63.200 0.020 0.000 1.136 284 S HN 1.245 nan 8.310 nan 0.000 0.484 291 G N 0.434 109.361 108.800 0.212 0.000 2.347 291 G HA2 0.307 4.267 3.960 -0.000 0.000 0.477 291 G HA3 0.307 4.267 3.960 -0.000 0.000 0.477 291 G C -0.601 174.414 174.900 0.192 0.000 1.349 291 G CA 0.277 45.490 45.100 0.188 0.000 1.000 291 G HN 0.746 nan 8.290 nan 0.000 0.605 292 T N -0.532 114.106 114.554 0.140 0.000 2.946 292 T HA 0.281 4.631 4.350 -0.000 0.000 0.311 292 T C 1.378 176.087 174.700 0.014 0.000 1.063 292 T CA 0.508 62.674 62.100 0.109 0.000 1.139 292 T CB 0.358 69.300 68.868 0.123 0.000 0.994 292 T HN 0.802 nan 8.240 nan 0.000 0.547 293 L N 3.646 124.818 121.223 -0.085 0.000 2.554 293 L HA 0.264 4.604 4.340 -0.000 0.000 0.225 293 L C 2.016 178.777 176.870 -0.181 0.000 1.104 293 L CA 0.827 55.542 54.840 -0.208 0.000 0.866 293 L CB -0.138 41.661 42.059 -0.434 0.000 1.047 293 L HN 0.663 nan 8.230 nan 0.000 0.468 294 D N -0.689 119.606 120.400 -0.175 0.000 2.149 294 D HA -0.225 4.414 4.640 -0.000 0.000 0.198 294 D C 1.469 177.505 176.300 -0.440 0.000 0.990 294 D CA 1.737 55.520 54.000 -0.363 0.000 0.839 294 D CB 0.089 40.498 40.800 -0.653 0.000 0.948 294 D HN 0.407 nan 8.370 nan 0.000 0.460 295 Y N -0.224 120.080 120.300 0.007 0.000 2.478 295 Y HA 0.268 4.818 4.550 -0.000 0.000 0.261 295 Y C 0.966 176.910 175.900 0.073 0.000 1.127 295 Y CA -0.299 57.825 58.100 0.041 0.000 1.288 295 Y CB 0.018 38.470 38.460 -0.014 0.000 1.084 295 Y HN -0.194 nan 8.280 nan 0.000 0.530 296 L N 3.422 124.670 121.223 0.042 0.000 2.417 296 L HA 0.247 4.587 4.340 -0.000 0.000 0.268 296 L C -2.337 174.314 176.870 -0.364 0.000 1.158 296 L CA -1.924 52.819 54.840 -0.161 0.000 0.819 296 L CB 0.484 42.376 42.059 -0.277 0.000 1.112 296 L HN -0.120 nan 8.230 nan 0.000 0.458 297 P HA 0.304 nan 4.420 nan 0.000 0.287 297 P C -2.289 174.339 177.300 -1.119 0.000 1.270 297 P CA -2.013 60.131 63.100 -1.593 0.000 0.844 297 P CB 0.719 31.706 31.700 -1.188 0.000 1.068 298 P HA -0.280 nan 4.420 nan 0.000 0.218 298 P C 1.425 178.365 177.300 -0.601 0.000 1.165 298 P CA 1.979 64.589 63.100 -0.815 0.000 0.922 298 P CB -0.350 30.854 31.700 -0.827 0.000 0.794 299 E N -1.291 118.560 120.200 -0.581 0.000 2.331 299 E HA -0.195 4.155 4.350 -0.000 0.000 0.199 299 E C 1.907 178.350 176.600 -0.262 0.000 1.008 299 E CA 1.130 57.318 56.400 -0.354 0.000 0.843 299 E CB -0.777 28.754 29.700 -0.281 0.000 0.761 299 E HN 0.314 nan 8.360 nan 0.000 0.507 300 M N 0.916 120.295 119.600 -0.369 0.000 2.691 300 M HA 0.120 4.600 4.480 -0.000 0.000 0.261 300 M C 2.414 178.559 176.300 -0.259 0.000 1.227 300 M CA 0.483 55.581 55.300 -0.337 0.000 1.197 300 M CB 0.150 32.454 32.600 -0.492 0.000 1.294 300 M HN 0.187 nan 8.290 nan 0.000 0.508 301 I N -1.778 118.591 120.570 -0.335 0.000 2.394 301 I HA -0.164 4.005 4.170 -0.000 0.000 0.251 301 I C 1.209 177.264 176.117 -0.104 0.000 1.136 301 I CA 1.581 62.728 61.300 -0.255 0.000 1.425 301 I CB -0.720 36.984 38.000 -0.494 0.000 1.079 301 I HN 0.266 nan 8.210 nan 0.000 0.425 302 E N 1.336 121.435 120.200 -0.168 0.000 2.478 302 E HA 0.049 4.399 4.350 -0.000 0.000 0.198 302 E C 1.608 178.217 176.600 0.015 0.000 1.046 302 E CA 0.603 56.990 56.400 -0.021 0.000 0.870 302 E CB -0.076 29.583 29.700 -0.068 0.000 0.818 302 E HN 0.802 nan 8.360 nan 0.000 0.527 303 G N 1.749 110.545 108.800 -0.007 0.000 2.162 303 G HA2 -0.361 3.598 3.960 -0.000 0.000 0.260 303 G HA3 -0.361 3.598 3.960 -0.000 0.000 0.260 303 G C 0.358 175.278 174.900 0.033 0.000 0.976 303 G CA 0.475 45.593 45.100 0.030 0.000 0.655 303 G HN 0.191 nan 8.290 nan 0.000 0.533 304 R N -0.140 120.364 120.500 0.006 0.000 2.919 304 R HA 0.529 4.869 4.340 -0.000 0.000 0.284 304 R C 1.652 177.980 176.300 0.047 0.000 1.104 304 R CA 0.463 56.567 56.100 0.007 0.000 1.207 304 R CB 0.104 30.384 30.300 -0.033 0.000 1.162 304 R HN 0.575 nan 8.270 nan 0.000 0.561 305 M N 1.474 121.081 119.600 0.011 0.000 2.211 305 M HA 0.284 4.764 4.480 -0.000 0.000 0.356 305 M C -0.494 175.805 176.300 -0.002 0.000 1.216 305 M CA -0.051 55.233 55.300 -0.025 0.000 1.134 305 M CB 1.270 33.839 32.600 -0.052 0.000 1.564 305 M HN 0.587 nan 8.290 nan 0.000 0.463 306 H N 0.827 119.865 119.070 -0.053 0.000 2.894 306 H HA 0.810 5.366 4.556 -0.000 0.000 0.368 306 H C -1.839 173.459 175.328 -0.051 0.000 1.181 306 H CA -0.827 55.179 56.048 -0.070 0.000 1.146 306 H CB 1.596 31.303 29.762 -0.092 0.000 1.839 306 H HN 0.848 nan 8.280 nan 0.000 0.557 307 D N 0.079 120.515 120.400 0.060 0.000 2.989 307 D HA 0.094 4.734 4.640 -0.000 0.000 0.284 307 D C 0.451 176.747 176.300 -0.006 0.000 1.212 307 D CA -0.732 53.264 54.000 -0.006 0.000 1.055 307 D CB 0.230 41.002 40.800 -0.046 0.000 1.351 307 D HN 0.473 nan 8.370 nan 0.000 0.611 308 E N -0.815 119.303 120.200 -0.136 0.000 2.455 308 E HA -0.067 4.283 4.350 -0.000 0.000 0.202 308 E C 1.206 177.655 176.600 -0.252 0.000 1.045 308 E CA 0.774 56.950 56.400 -0.373 0.000 0.872 308 E CB -0.033 29.154 29.700 -0.856 0.000 0.792 308 E HN 0.212 nan 8.360 nan 0.000 0.542 309 K N -0.099 120.246 120.400 -0.092 0.000 2.365 309 K HA 0.011 4.331 4.320 -0.000 0.000 0.197 309 K C 1.848 178.475 176.600 0.044 0.000 1.042 309 K CA 0.311 56.593 56.287 -0.010 0.000 0.987 309 K CB -0.002 32.496 32.500 -0.004 0.000 0.779 309 K HN 0.097 nan 8.250 nan 0.000 0.484 310 V N 2.356 122.282 119.914 0.019 0.000 2.250 310 V HA -0.318 3.802 4.120 -0.000 0.000 0.253 310 V C 1.760 177.914 176.094 0.099 0.000 1.065 310 V CA 2.221 64.520 62.300 -0.001 0.000 1.039 310 V CB -0.497 31.294 31.823 -0.054 0.000 0.647 310 V HN 0.270 nan 8.190 nan 0.000 0.446 311 D N -0.256 120.227 120.400 0.139 0.000 2.149 311 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 311 D C 2.132 178.533 176.300 0.167 0.000 0.990 311 D CA 0.947 55.055 54.000 0.180 0.000 0.839 311 D CB -0.234 40.749 40.800 0.305 0.000 0.948 311 D HN 0.242 nan 8.370 nan 0.000 0.460 312 L N 0.263 121.592 121.223 0.177 0.000 2.083 312 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 312 L C 2.271 179.227 176.870 0.143 0.000 1.083 312 L CA 1.049 55.978 54.840 0.148 0.000 0.752 312 L CB -1.053 41.089 42.059 0.138 0.000 0.899 312 L HN 0.366 nan 8.230 nan 0.000 0.433 313 W N 0.757 122.045 121.300 -0.019 0.000 2.363 313 W HA -0.178 4.482 4.660 -0.000 0.000 0.296 313 W C 2.285 178.780 176.519 -0.040 0.000 1.212 313 W CA 1.543 58.861 57.345 -0.045 0.000 1.260 313 W CB -0.243 29.166 29.460 -0.085 0.000 1.131 313 W HN 0.119 nan 8.180 nan 0.000 0.530 314 S N 1.430 117.252 115.700 0.203 0.000 2.368 314 S HA -0.205 4.265 4.470 -0.000 0.000 0.224 314 S C 1.732 176.319 174.600 -0.023 0.000 1.029 314 S CA 1.282 59.548 58.200 0.109 0.000 0.988 314 S CB -0.854 62.428 63.200 0.136 0.000 0.838 314 S HN 0.217 nan 8.310 nan 0.000 0.462 315 L N 2.069 123.283 121.223 -0.015 0.000 2.189 315 L HA -0.055 4.285 4.340 -0.000 0.000 0.214 315 L C 2.031 178.836 176.870 -0.108 0.000 1.097 315 L CA 1.744 56.558 54.840 -0.042 0.000 0.764 315 L CB -1.051 41.014 42.059 0.010 0.000 0.900 315 L HN 0.329 nan 8.230 nan 0.000 0.436 316 G N -2.118 106.577 108.800 -0.175 0.000 2.459 316 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.213 316 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.213 316 G C 1.456 176.152 174.900 -0.340 0.000 1.155 316 G CA 0.628 45.566 45.100 -0.270 0.000 0.811 316 G HN 0.274 nan 8.290 nan 0.000 0.534 317 V N 1.166 120.853 119.914 -0.378 0.000 2.287 317 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 317 V C 2.854 178.828 176.094 -0.201 0.000 1.053 317 V CA 1.441 63.547 62.300 -0.323 0.000 1.027 317 V CB -0.621 31.084 31.823 -0.196 0.000 0.646 317 V HN 0.301 nan 8.190 nan 0.000 0.447 318 L N -0.639 120.466 121.223 -0.197 0.000 1.990 318 L HA -0.293 4.047 4.340 -0.000 0.000 0.213 318 L C 2.741 179.224 176.870 -0.646 0.000 1.072 318 L CA 2.105 56.666 54.840 -0.465 0.000 0.755 318 L CB -0.605 41.161 42.059 -0.489 0.000 0.889 318 L HN 0.514 nan 8.230 nan 0.000 0.432 319 C N -0.932 118.175 119.300 -0.323 0.000 2.393 319 C HA -0.302 4.157 4.460 -0.000 0.000 0.276 319 C C 2.778 177.723 174.990 -0.075 0.000 1.215 319 C CA 1.262 60.207 59.018 -0.121 0.000 1.743 319 C CB -0.827 26.866 27.740 -0.077 0.000 2.044 319 C HN 0.600 nan 8.230 nan 0.000 0.464 320 Y N 1.332 121.491 120.300 -0.234 0.000 2.069 320 Y HA -0.254 4.296 4.550 -0.000 0.000 0.278 320 Y C 2.494 178.315 175.900 -0.132 0.000 1.175 320 Y CA 2.616 60.596 58.100 -0.200 0.000 1.134 320 Y CB -0.655 37.591 38.460 -0.357 0.000 0.965 320 Y HN 0.512 nan 8.280 nan 0.000 0.498 321 E N -0.944 119.282 120.200 0.043 0.000 2.106 321 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 321 E C 2.034 178.673 176.600 0.065 0.000 0.984 321 E CA 1.069 57.498 56.400 0.048 0.000 0.806 321 E CB -0.277 29.434 29.700 0.018 0.000 0.750 321 E HN 0.418 nan 8.360 nan 0.000 0.458 322 F N 1.042 121.000 119.950 0.014 0.000 2.065 322 F HA -0.213 4.313 4.527 -0.000 0.000 0.298 322 F C 2.245 178.020 175.800 -0.041 0.000 1.112 322 F CA 1.029 59.019 58.000 -0.017 0.000 1.212 322 F CB -1.028 38.163 39.000 0.318 0.000 0.975 322 F HN 0.093 nan 8.300 nan 0.000 0.476 323 L N -1.045 120.320 121.223 0.236 0.000 2.056 323 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 323 L C 2.210 179.170 176.870 0.150 0.000 1.078 323 L CA 0.765 55.711 54.840 0.177 0.000 0.749 323 L CB -0.605 41.506 42.059 0.087 0.000 0.901 323 L HN -0.038 nan 8.230 nan 0.000 0.433 324 V N -1.234 118.662 119.914 -0.030 0.000 2.825 324 V HA 0.213 4.333 4.120 -0.000 0.000 0.246 324 V C 1.645 177.785 176.094 0.076 0.000 1.068 324 V CA 1.175 63.475 62.300 0.000 0.000 1.088 324 V CB 0.246 31.821 31.823 -0.413 0.000 0.733 324 V HN 0.644 nan 8.190 nan 0.000 0.468 325 G N 1.083 109.889 108.800 0.009 0.000 2.201 325 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.212 325 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.212 325 G C 0.120 175.025 174.900 0.010 0.000 0.994 325 G CA 0.201 45.290 45.100 -0.019 0.000 0.644 325 G HN 0.714 nan 8.290 nan 0.000 0.508 326 K N -0.853 119.582 120.400 0.058 0.000 2.575 326 K HA 0.665 4.984 4.320 -0.000 0.000 0.279 326 K C -3.518 173.139 176.600 0.095 0.000 0.969 326 K CA -2.119 54.203 56.287 0.058 0.000 0.868 326 K CB 2.307 34.829 32.500 0.037 0.000 1.457 326 K HN -0.008 nan 8.250 nan 0.000 0.426 327 P HA 0.150 nan 4.420 nan 0.000 0.275 327 P C -2.052 174.960 177.300 -0.480 0.000 1.228 327 P CA -1.661 61.309 63.100 -0.217 0.000 0.786 327 P CB 0.204 31.682 31.700 -0.370 0.000 0.927 328 P HA -0.037 nan 4.420 nan 0.000 0.231 328 P C 0.052 176.520 177.300 -1.387 0.000 1.158 328 P CA 1.312 63.322 63.100 -1.817 0.000 0.763 328 P CB -0.176 30.018 31.700 -2.510 0.000 0.805 329 F N -1.087 118.627 119.950 -0.394 0.000 2.772 329 F HA 0.322 4.849 4.527 -0.000 0.000 0.316 329 F C 1.005 176.692 175.800 -0.187 0.000 1.114 329 F CA -1.153 56.706 58.000 -0.236 0.000 1.191 329 F CB -0.354 38.532 39.000 -0.191 0.000 1.065 329 F HN -0.190 nan 8.300 nan 0.000 0.534 330 E N 1.773 121.914 120.200 -0.098 0.000 2.508 330 E HA 0.320 4.670 4.350 -0.000 0.000 0.266 330 E C -0.009 176.578 176.600 -0.021 0.000 1.010 330 E CA 0.507 56.872 56.400 -0.060 0.000 0.955 330 E CB 0.609 30.271 29.700 -0.063 0.000 0.946 330 E HN 0.357 nan 8.360 nan 0.000 0.454 331 A N 3.219 126.035 122.820 -0.006 0.000 2.540 331 A HA 0.255 4.575 4.320 -0.000 0.000 0.291 331 A C -0.459 177.137 177.584 0.021 0.000 1.083 331 A CA -0.702 51.341 52.037 0.010 0.000 0.650 331 A CB 0.968 19.978 19.000 0.017 0.000 1.292 331 A HN 0.712 nan 8.150 nan 0.000 0.435 332 N N -0.266 118.451 118.700 0.028 0.000 2.280 332 N HA 0.104 4.844 4.740 -0.000 0.000 0.192 332 N C -0.498 175.042 175.510 0.050 0.000 1.109 332 N CA 0.683 53.755 53.050 0.035 0.000 0.855 332 N CB 0.991 39.496 38.487 0.029 0.000 0.974 332 N HN 0.518 nan 8.380 nan 0.000 0.482 333 T N -0.274 114.315 114.554 0.058 0.000 2.921 333 T HA 0.125 4.475 4.350 -0.000 0.000 0.297 333 T C 0.419 175.191 174.700 0.120 0.000 1.013 333 T CA -0.606 61.547 62.100 0.088 0.000 0.990 333 T CB 1.902 70.812 68.868 0.070 0.000 1.023 333 T HN 0.092 nan 8.240 nan 0.000 0.447 334 Y N 3.318 123.632 120.300 0.024 0.000 2.151 334 Y HA -0.270 4.280 4.550 -0.000 0.000 0.284 334 Y C 2.158 178.090 175.900 0.053 0.000 1.166 334 Y CA 1.823 59.944 58.100 0.034 0.000 1.163 334 Y CB 0.211 38.688 38.460 0.027 0.000 0.974 334 Y HN 0.644 nan 8.280 nan 0.000 0.511 335 Q N 0.046 120.013 119.800 0.279 0.000 2.297 335 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 335 Q C 2.145 178.204 176.000 0.098 0.000 0.962 335 Q CA 1.524 57.441 55.803 0.190 0.000 0.879 335 Q CB -0.059 28.754 28.738 0.125 0.000 0.947 335 Q HN 0.709 nan 8.270 nan 0.000 0.462 336 E N -0.300 119.943 120.200 0.073 0.000 2.057 336 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 336 E C 1.458 178.081 176.600 0.039 0.000 0.969 336 E CA 1.126 57.558 56.400 0.053 0.000 0.812 336 E CB 0.072 29.797 29.700 0.042 0.000 0.777 336 E HN 0.163 nan 8.360 nan 0.000 0.455 337 T N 0.685 115.244 114.554 0.009 0.000 2.680 337 T HA -0.276 4.074 4.350 -0.000 0.000 0.268 337 T C 1.448 176.095 174.700 -0.088 0.000 1.033 337 T CA 1.932 64.010 62.100 -0.037 0.000 1.152 337 T CB -0.682 68.130 68.868 -0.093 0.000 0.859 337 T HN 0.370 nan 8.240 nan 0.000 0.452 338 Y N 1.950 122.113 120.300 -0.228 0.000 2.114 338 Y HA -0.237 4.313 4.550 -0.000 0.000 0.282 338 Y C 2.656 178.465 175.900 -0.152 0.000 1.165 338 Y CA 2.384 60.346 58.100 -0.230 0.000 1.148 338 Y CB -0.390 37.954 38.460 -0.193 0.000 0.972 338 Y HN 0.240 nan 8.280 nan 0.000 0.504 339 K N 0.927 121.432 120.400 0.175 0.000 2.062 339 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 339 K C 1.917 178.527 176.600 0.017 0.000 1.051 339 K CA 1.494 57.859 56.287 0.130 0.000 0.941 339 K CB -0.679 31.880 32.500 0.097 0.000 0.719 339 K HN 0.352 nan 8.250 nan 0.000 0.440 340 R N 0.148 120.654 120.500 0.011 0.000 2.082 340 R HA -0.017 4.323 4.340 -0.000 0.000 0.234 340 R C 2.410 178.640 176.300 -0.118 0.000 1.136 340 R CA 1.710 57.844 56.100 0.056 0.000 0.935 340 R CB -0.891 29.513 30.300 0.173 0.000 0.842 340 R HN 0.521 nan 8.270 nan 0.000 0.430 341 I N 0.663 120.977 120.570 -0.426 0.000 2.118 341 I HA -0.342 3.828 4.170 -0.000 0.000 0.241 341 I C 2.792 178.639 176.117 -0.451 0.000 1.070 341 I CA 1.647 62.481 61.300 -0.777 0.000 1.327 341 I CB -0.435 37.147 38.000 -0.696 0.000 1.034 341 I HN 0.193 nan 8.210 nan 0.000 0.405 342 S N 0.631 116.112 115.700 -0.365 0.000 2.353 342 S HA -0.171 4.299 4.470 -0.000 0.000 0.222 342 S C 1.961 176.522 174.600 -0.065 0.000 1.035 342 S CA 1.423 59.481 58.200 -0.238 0.000 1.025 342 S CB -0.197 62.883 63.200 -0.199 0.000 0.902 342 S HN 0.344 nan 8.310 nan 0.000 0.440 343 R N 0.468 120.944 120.500 -0.040 0.000 2.323 343 R HA 0.187 4.527 4.340 -0.000 0.000 0.198 343 R C 0.240 176.575 176.300 0.059 0.000 0.988 343 R CA 0.421 56.516 56.100 -0.009 0.000 1.041 343 R CB -0.104 30.196 30.300 -0.000 0.000 0.926 343 R HN 0.264 nan 8.270 nan 0.000 0.476 344 V N 1.771 121.758 119.914 0.122 0.000 5.915 344 V HA -0.258 3.862 4.120 -0.000 0.000 0.250 344 V C -0.463 175.875 176.094 0.407 0.000 0.647 344 V CA 1.273 63.775 62.300 0.337 0.000 0.573 344 V CB -1.784 30.276 31.823 0.396 0.000 0.266 344 V HN 0.454 nan 8.190 nan 0.000 0.580 345 E N 1.919 122.394 120.200 0.458 0.000 2.070 345 E HA 0.625 4.975 4.350 -0.000 0.000 0.261 345 E C -0.333 176.375 176.600 0.179 0.000 0.926 345 E CA -0.478 56.053 56.400 0.219 0.000 0.760 345 E CB 0.966 30.730 29.700 0.108 0.000 1.133 345 E HN 0.667 nan 8.360 nan 0.000 0.420 346 F N -0.383 119.411 119.950 -0.260 0.000 2.565 346 F HA 0.674 5.201 4.527 -0.000 0.000 0.313 346 F C -0.301 175.187 175.800 -0.521 0.000 1.091 346 F CA -1.110 56.542 58.000 -0.579 0.000 0.915 346 F CB 1.119 39.495 39.000 -1.041 0.000 1.208 346 F HN 0.033 nan 8.300 nan 0.000 0.453 347 T N -0.650 113.662 114.554 -0.404 0.000 2.942 347 T HA 0.735 5.085 4.350 -0.000 0.000 0.289 347 T C -1.089 173.433 174.700 -0.298 0.000 1.044 347 T CA -0.735 61.124 62.100 -0.403 0.000 1.023 347 T CB 1.723 70.468 68.868 -0.205 0.000 1.123 347 T HN 0.485 nan 8.240 nan 0.000 0.512 348 F N 1.158 121.115 119.950 0.011 0.000 2.443 348 F HA 0.523 5.050 4.527 -0.000 0.000 0.335 348 F C -1.935 173.754 175.800 -0.184 0.000 1.104 348 F CA -2.366 55.597 58.000 -0.061 0.000 1.013 348 F CB 0.743 39.674 39.000 -0.115 0.000 1.136 348 F HN 0.376 nan 8.300 nan 0.000 0.470 349 P HA -0.060 nan 4.420 nan 0.000 0.264 349 P C 0.354 177.472 177.300 -0.304 0.000 1.179 349 P CA 0.232 63.135 63.100 -0.329 0.000 0.763 349 P CB 0.692 31.857 31.700 -0.892 0.000 0.806 350 D N 1.239 121.559 120.400 -0.133 0.000 2.221 350 D HA -0.143 4.497 4.640 -0.000 0.000 0.204 350 D C 1.452 177.731 176.300 -0.035 0.000 0.982 350 D CA 1.190 55.157 54.000 -0.054 0.000 0.857 350 D CB -0.243 40.567 40.800 0.016 0.000 0.934 350 D HN 0.582 nan 8.370 nan 0.000 0.475 351 F N -0.048 119.895 119.950 -0.013 0.000 2.771 351 F HA 0.130 4.656 4.527 -0.000 0.000 0.299 351 F C 0.352 176.125 175.800 -0.045 0.000 1.177 351 F CA -0.257 57.729 58.000 -0.022 0.000 1.450 351 F CB -0.178 38.814 39.000 -0.014 0.000 1.114 351 F HN -0.363 nan 8.300 nan 0.000 0.587 352 V N 2.550 122.316 119.914 -0.247 0.000 2.383 352 V HA 0.177 4.297 4.120 -0.000 0.000 0.275 352 V C 0.732 176.685 176.094 -0.235 0.000 1.036 352 V CA -0.561 61.583 62.300 -0.259 0.000 0.889 352 V CB 0.860 32.398 31.823 -0.476 0.000 0.985 352 V HN 0.454 nan 8.190 nan 0.000 0.459 353 T N 1.783 116.257 114.554 -0.132 0.000 2.856 353 T HA 0.110 4.460 4.350 -0.000 0.000 0.306 353 T C 1.129 175.689 174.700 -0.233 0.000 1.062 353 T CA -0.426 61.617 62.100 -0.095 0.000 1.083 353 T CB 0.866 69.781 68.868 0.078 0.000 0.984 353 T HN 0.611 nan 8.240 nan 0.000 0.542 354 E N 2.235 122.350 120.200 -0.141 0.000 2.130 354 E HA -0.095 4.254 4.350 -0.000 0.000 0.196 354 E C 2.294 178.805 176.600 -0.149 0.000 0.998 354 E CA 1.811 58.126 56.400 -0.142 0.000 0.806 354 E CB -1.191 28.480 29.700 -0.049 0.000 0.738 354 E HN 0.931 nan 8.360 nan 0.000 0.459 355 G N 0.738 109.492 108.800 -0.077 0.000 2.402 355 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.216 355 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.216 355 G C 1.710 176.244 174.900 -0.611 0.000 1.162 355 G CA 1.169 46.273 45.100 0.007 0.000 0.777 355 G HN 0.426 nan 8.290 nan 0.000 0.539 356 A N 0.728 122.836 122.820 -1.187 0.000 1.874 356 A HA 0.152 4.472 4.320 -0.000 0.000 0.214 356 A C 2.366 179.478 177.584 -0.787 0.000 1.189 356 A CA 1.309 52.473 52.037 -1.454 0.000 0.615 356 A CB -0.371 17.788 19.000 -1.403 0.000 0.830 356 A HN 0.285 nan 8.150 nan 0.000 0.443 357 R N -0.280 119.785 120.500 -0.725 0.000 2.134 357 R HA -0.255 4.084 4.340 -0.000 0.000 0.248 357 R C 1.981 178.103 176.300 -0.297 0.000 1.143 357 R CA 2.074 57.712 56.100 -0.770 0.000 0.957 357 R CB -0.522 29.261 30.300 -0.862 0.000 0.867 357 R HN 0.726 nan 8.270 nan 0.000 0.441 358 D N 0.184 120.442 120.400 -0.236 0.000 2.084 358 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 358 D C 1.866 178.118 176.300 -0.080 0.000 0.990 358 D CA 0.844 54.811 54.000 -0.055 0.000 0.826 358 D CB 0.001 40.847 40.800 0.078 0.000 0.971 358 D HN 0.081 nan 8.370 nan 0.000 0.453 359 L N 0.241 121.262 121.223 -0.337 0.000 1.989 359 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 359 L C 2.387 179.115 176.870 -0.237 0.000 1.071 359 L CA 1.365 55.921 54.840 -0.473 0.000 0.749 359 L CB -0.449 41.163 42.059 -0.745 0.000 0.890 359 L HN 0.233 nan 8.230 nan 0.000 0.431 360 I N -0.470 119.956 120.570 -0.238 0.000 2.208 360 I HA -0.334 3.835 4.170 -0.000 0.000 0.245 360 I C 2.587 178.658 176.117 -0.076 0.000 1.097 360 I CA 1.468 62.678 61.300 -0.151 0.000 1.363 360 I CB -0.159 37.821 38.000 -0.033 0.000 1.051 360 I HN 0.204 nan 8.210 nan 0.000 0.413 361 S N 0.045 115.805 115.700 0.101 0.000 2.399 361 S HA -0.162 4.308 4.470 -0.000 0.000 0.231 361 S C 2.003 176.674 174.600 0.119 0.000 1.022 361 S CA 1.194 59.527 58.200 0.221 0.000 0.983 361 S CB -0.236 63.132 63.200 0.279 0.000 0.803 361 S HN 0.378 nan 8.310 nan 0.000 0.480 362 R N 0.199 120.736 120.500 0.061 0.000 2.153 362 R HA 0.131 4.471 4.340 -0.000 0.000 0.218 362 R C 1.697 178.024 176.300 0.044 0.000 1.072 362 R CA 0.536 56.676 56.100 0.068 0.000 0.990 362 R CB -0.170 30.179 30.300 0.080 0.000 0.889 362 R HN 0.223 nan 8.270 nan 0.000 0.452 363 L N 0.319 121.529 121.223 -0.022 0.000 2.179 363 L HA 0.035 4.375 4.340 -0.000 0.000 0.208 363 L C 0.962 177.792 176.870 -0.066 0.000 1.096 363 L CA 1.457 56.269 54.840 -0.047 0.000 0.779 363 L CB -0.270 41.715 42.059 -0.123 0.000 0.922 363 L HN 0.161 nan 8.230 nan 0.000 0.443 364 L N 0.915 122.045 121.223 -0.155 0.000 2.719 364 L HA 0.162 4.502 4.340 -0.000 0.000 0.236 364 L C -0.073 176.881 176.870 0.140 0.000 1.285 364 L CA -0.215 54.446 54.840 -0.298 0.000 1.222 364 L CB -0.171 41.478 42.059 -0.683 0.000 1.493 364 L HN -0.062 nan 8.230 nan 0.000 0.415 365 K N 0.042 120.619 120.400 0.294 0.000 2.206 365 K HA 0.172 4.492 4.320 -0.000 0.000 0.264 365 K C 0.885 177.705 176.600 0.366 0.000 0.967 365 K CA -0.498 55.970 56.287 0.303 0.000 0.844 365 K CB 1.633 34.248 32.500 0.193 0.000 1.099 365 K HN 0.185 nan 8.250 nan 0.000 0.441 366 H N 2.702 121.902 119.070 0.217 0.000 2.290 366 H HA -0.140 4.416 4.556 -0.000 0.000 0.298 366 H C -0.066 175.262 175.328 -0.000 0.000 1.087 366 H CA 1.456 57.546 56.048 0.071 0.000 1.291 366 H CB 0.495 30.271 29.762 0.023 0.000 1.369 366 H HN 0.589 nan 8.280 nan 0.000 0.492 367 N N 1.868 120.647 118.700 0.132 0.000 2.399 367 N HA -0.010 4.730 4.740 -0.000 0.000 0.259 367 N C -1.769 173.747 175.510 0.010 0.000 1.160 367 N CA -1.424 51.647 53.050 0.034 0.000 0.946 367 N CB 1.277 39.830 38.487 0.110 0.000 1.156 367 N HN 0.194 nan 8.380 nan 0.000 0.489 368 P HA -0.167 nan 4.420 nan 0.000 0.217 368 P C 0.972 178.284 177.300 0.020 0.000 1.148 368 P CA 1.262 64.352 63.100 -0.015 0.000 0.834 368 P CB 0.171 31.838 31.700 -0.056 0.000 0.783 369 S N 0.001 115.712 115.700 0.018 0.000 2.419 369 S HA -0.149 4.321 4.470 -0.000 0.000 0.233 369 S C 1.866 176.493 174.600 0.045 0.000 1.016 369 S CA 1.017 59.233 58.200 0.027 0.000 0.974 369 S CB -0.719 62.494 63.200 0.023 0.000 0.786 369 S HN 0.411 nan 8.310 nan 0.000 0.492 370 Q N 0.482 120.317 119.800 0.059 0.000 2.451 370 Q HA 0.108 4.448 4.340 -0.000 0.000 0.206 370 Q C 0.167 176.215 176.000 0.081 0.000 0.947 370 Q CA 0.281 56.127 55.803 0.071 0.000 0.937 370 Q CB 0.096 28.884 28.738 0.084 0.000 1.025 370 Q HN 0.460 nan 8.270 nan 0.000 0.511 371 R N 2.343 122.893 120.500 0.084 0.000 2.438 371 R HA 0.180 4.520 4.340 -0.000 0.000 0.287 371 R C -2.274 174.075 176.300 0.082 0.000 1.077 371 R CA -1.733 54.422 56.100 0.091 0.000 1.034 371 R CB -0.041 30.323 30.300 0.105 0.000 0.993 371 R HN -0.011 nan 8.270 nan 0.000 0.459 372 P HA -0.064 nan 4.420 nan 0.000 0.269 372 P C -0.411 176.945 177.300 0.094 0.000 1.215 372 P CA 0.175 63.329 63.100 0.090 0.000 0.780 372 P CB 0.633 32.394 31.700 0.102 0.000 0.898 373 M N 1.551 121.206 119.600 0.091 0.000 2.232 373 M HA 0.053 4.533 4.480 -0.000 0.000 0.321 373 M C 1.869 178.237 176.300 0.112 0.000 1.101 373 M CA -0.059 55.302 55.300 0.101 0.000 1.181 373 M CB -0.009 32.644 32.600 0.089 0.000 1.432 373 M HN 0.244 nan 8.290 nan 0.000 0.457 374 L N 1.365 122.665 121.223 0.129 0.000 2.081 374 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 374 L C 3.150 180.084 176.870 0.106 0.000 1.080 374 L CA 1.922 56.832 54.840 0.117 0.000 0.754 374 L CB -1.099 41.028 42.059 0.112 0.000 0.893 374 L HN 0.930 nan 8.230 nan 0.000 0.433 375 R N 0.691 121.251 120.500 0.100 0.000 2.103 375 R HA -0.226 4.114 4.340 -0.000 0.000 0.242 375 R C 1.956 178.312 176.300 0.093 0.000 1.142 375 R CA 2.126 58.280 56.100 0.090 0.000 0.960 375 R CB -1.471 28.877 30.300 0.080 0.000 0.858 375 R HN 0.588 nan 8.270 nan 0.000 0.439 376 E N 0.065 120.325 120.200 0.099 0.000 2.152 376 E HA -0.040 4.310 4.350 -0.000 0.000 0.192 376 E C 2.173 178.860 176.600 0.145 0.000 0.983 376 E CA 0.962 57.428 56.400 0.110 0.000 0.818 376 E CB -0.045 29.719 29.700 0.106 0.000 0.758 376 E HN 0.340 nan 8.360 nan 0.000 0.467 377 V N 1.572 121.570 119.914 0.139 0.000 2.261 377 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 377 V C 2.293 178.487 176.094 0.167 0.000 1.047 377 V CA 1.601 63.992 62.300 0.152 0.000 1.015 377 V CB -0.451 31.443 31.823 0.119 0.000 0.642 377 V HN 0.252 nan 8.190 nan 0.000 0.446 378 L N -0.518 120.784 121.223 0.133 0.000 2.191 378 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 378 L C 2.511 179.450 176.870 0.116 0.000 1.103 378 L CA 1.261 56.172 54.840 0.118 0.000 0.769 378 L CB -0.455 41.661 42.059 0.095 0.000 0.908 378 L HN 0.314 nan 8.230 nan 0.000 0.438 379 E N -1.236 119.034 120.200 0.118 0.000 2.152 379 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 379 E C 0.592 177.269 176.600 0.128 0.000 0.983 379 E CA 0.204 56.664 56.400 0.100 0.000 0.818 379 E CB -0.230 29.514 29.700 0.074 0.000 0.758 379 E HN 0.360 nan 8.360 nan 0.000 0.467 380 H N 0.842 119.970 119.070 0.096 0.000 3.223 380 H HA -0.088 4.468 4.556 -0.000 0.000 0.287 380 H C -1.671 173.737 175.328 0.134 0.000 0.910 380 H CA -0.756 55.365 56.048 0.123 0.000 1.406 380 H CB 0.780 30.641 29.762 0.164 0.000 1.377 380 H HN -0.028 nan 8.280 nan 0.000 0.556 381 P HA -0.276 nan 4.420 nan 0.000 0.219 381 P C 1.234 178.653 177.300 0.199 0.000 1.158 381 P CA 1.846 64.962 63.100 0.026 0.000 0.895 381 P CB -0.179 31.477 31.700 -0.072 0.000 0.792 382 W N -0.025 121.446 121.300 0.285 0.000 2.358 382 W HA -0.174 4.486 4.660 -0.000 0.000 0.303 382 W C 2.010 178.615 176.519 0.144 0.000 1.208 382 W CA 1.238 58.720 57.345 0.229 0.000 1.274 382 W CB -0.630 28.983 29.460 0.254 0.000 1.138 382 W HN -0.222 nan 8.180 nan 0.000 0.515 383 I N 0.193 120.950 120.570 0.312 0.000 2.099 383 I HA -0.320 3.850 4.170 -0.000 0.000 0.239 383 I C 2.252 178.335 176.117 -0.055 0.000 1.066 383 I CA 2.152 63.496 61.300 0.074 0.000 1.324 383 I CB -1.776 36.353 38.000 0.216 0.000 1.037 383 I HN -0.032 nan 8.210 nan 0.000 0.401 384 T N 1.422 115.988 114.554 0.020 0.000 2.684 384 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 384 T C 2.009 176.664 174.700 -0.074 0.000 1.036 384 T CA 1.747 63.837 62.100 -0.016 0.000 1.148 384 T CB -0.371 68.506 68.868 0.015 0.000 0.863 384 T HN 0.485 nan 8.240 nan 0.000 0.436 385 A N 2.020 124.782 122.820 -0.096 0.000 1.940 385 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 385 A C 2.087 179.536 177.584 -0.225 0.000 1.176 385 A CA 1.661 53.612 52.037 -0.143 0.000 0.631 385 A CB -0.346 18.573 19.000 -0.134 0.000 0.814 385 A HN 0.606 nan 8.150 nan 0.000 0.446 386 N N -1.590 116.901 118.700 -0.349 0.000 2.257 386 N HA 0.059 4.799 4.740 -0.000 0.000 0.200 386 N C 0.920 176.260 175.510 -0.284 0.000 1.163 386 N CA 0.493 53.316 53.050 -0.377 0.000 0.891 386 N CB 0.270 38.400 38.487 -0.596 0.000 1.067 386 N HN 0.387 nan 8.380 nan 0.000 0.497 387 S N 0.364 115.928 115.700 -0.227 0.000 2.602 387 S HA 0.336 4.806 4.470 -0.000 0.000 0.257 387 S C 0.441 174.969 174.600 -0.121 0.000 1.250 387 S CA -0.061 58.046 58.200 -0.156 0.000 0.986 387 S CB 0.666 63.812 63.200 -0.090 0.000 1.040 387 S HN 0.128 nan 8.310 nan 0.000 0.562 388 S N 0.000 115.645 115.700 -0.092 0.000 2.498 388 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 388 S CA 0.000 58.156 58.200 -0.074 0.000 1.107 388 S CB 0.000 63.148 63.200 -0.087 0.000 0.593 388 S HN 0.000 nan 8.310 nan 0.000 0.517