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 3h0z_1_B DATA FIRST_RESID 126 DATA SEQUENCE RQWALEDFEI GRPLGXXXXX XVYLAREKQS KFILALKVLF KAQLEKAGVE DATA SEQUENCE HQLRREVEIQ SHLRHPNILR LYGYFHDATR VYLILEYAPL GTVYRELQKL DATA SEQUENCE SKFDEQRTAT YITELANALS YCHSKRVIHR DIKPENLLLG SAGELKIADX DATA SEQUENCE XXXXXXXXXX XXXXXXTLDY 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 0.000 176.123 176.300 -0.295 0.000 0.893 126 R CA 0.000 55.954 56.100 -0.243 0.000 0.921 126 R CB 0.000 30.054 30.300 -0.410 0.000 0.687 127 Q N 3.291 122.910 119.800 -0.302 0.000 2.322 127 Q HA 0.319 4.659 4.340 0.000 0.000 0.256 127 Q C -1.386 174.404 176.000 -0.350 0.000 0.960 127 Q CA 0.078 55.743 55.803 -0.229 0.000 0.934 127 Q CB 0.637 29.280 28.738 -0.158 0.000 1.200 127 Q HN 0.366 nan 8.270 nan 0.000 0.435 128 W N 2.442 123.631 121.300 -0.186 0.000 2.375 128 W HA 0.710 5.371 4.660 0.000 0.000 0.336 128 W C 0.036 176.068 176.519 -0.810 0.000 1.160 128 W CA -0.447 56.669 57.345 -0.381 0.000 1.266 128 W CB 1.171 30.541 29.460 -0.149 0.000 1.195 128 W HN 0.661 nan 8.180 nan 0.000 0.599 129 A N 1.242 123.621 122.820 -0.735 0.000 2.569 129 A HA 0.530 4.850 4.320 0.000 0.000 0.290 129 A C -0.217 176.943 177.584 -0.705 0.000 1.136 129 A CA -0.669 50.840 52.037 -0.880 0.000 0.710 129 A CB 1.204 19.977 19.000 -0.379 0.000 1.303 129 A HN 0.665 nan 8.150 nan 0.000 0.413 130 L N 0.497 121.524 121.223 -0.326 0.000 2.141 130 L HA -0.052 4.288 4.340 0.000 0.000 0.209 130 L C 2.312 179.185 176.870 0.005 0.000 1.094 130 L CA 2.801 57.634 54.840 -0.012 0.000 0.763 130 L CB -0.644 41.375 42.059 -0.066 0.000 0.908 130 L HN 0.919 nan 8.230 nan 0.000 0.437 131 E N -1.912 118.229 120.200 -0.098 0.000 2.265 131 E HA -0.235 4.115 4.350 0.000 0.000 0.196 131 E C 1.094 177.598 176.600 -0.160 0.000 0.996 131 E CA 1.241 57.580 56.400 -0.101 0.000 0.832 131 E CB -0.454 29.180 29.700 -0.110 0.000 0.756 131 E HN 0.449 nan 8.360 nan 0.000 0.491 132 D N 0.222 120.444 120.400 -0.297 0.000 2.264 132 D HA -0.020 4.620 4.640 0.000 0.000 0.208 132 D C -0.209 175.728 176.300 -0.606 0.000 0.966 132 D CA 0.773 54.466 54.000 -0.512 0.000 0.864 132 D CB -0.055 40.306 40.800 -0.731 0.000 0.933 132 D HN 0.191 nan 8.370 nan 0.000 0.499 133 F N 0.723 120.660 119.950 -0.022 0.000 2.508 133 F HA 0.316 4.843 4.527 0.000 0.000 0.325 133 F C 0.725 176.508 175.800 -0.028 0.000 1.090 133 F CA -1.129 56.867 58.000 -0.006 0.000 0.945 133 F CB 1.344 40.349 39.000 0.008 0.000 1.156 133 F HN -0.403 nan 8.300 nan 0.000 0.463 134 E N 3.414 123.706 120.200 0.153 0.000 2.259 134 E HA 0.337 4.687 4.350 0.000 0.000 0.281 134 E C -0.486 176.162 176.600 0.080 0.000 1.037 134 E CA -0.205 56.242 56.400 0.078 0.000 0.854 134 E CB 1.346 31.070 29.700 0.039 0.000 1.051 134 E HN 0.462 nan 8.360 nan 0.000 0.409 135 I N 2.087 122.677 120.570 0.032 0.000 2.428 135 I HA 0.318 4.488 4.170 0.000 0.000 0.296 135 I C 0.887 177.007 176.117 0.005 0.000 0.985 135 I CA -0.268 61.027 61.300 -0.007 0.000 1.260 135 I CB 1.547 39.484 38.000 -0.106 0.000 1.389 135 I HN 0.564 nan 8.210 nan 0.000 0.484 136 G N 4.501 113.324 108.800 0.039 0.000 3.211 136 G HA2 0.474 4.434 3.960 0.000 0.000 0.167 136 G HA3 0.474 4.434 3.960 0.000 0.000 0.167 136 G C -0.584 174.400 174.900 0.139 0.000 1.212 136 G CA -0.845 44.291 45.100 0.059 0.000 0.928 136 G HN 0.684 nan 8.290 nan 0.000 0.607 137 R N -0.160 120.410 120.500 0.116 0.000 2.679 137 R HA 0.379 4.719 4.340 0.000 0.000 0.269 137 R C -2.638 173.760 176.300 0.164 0.000 1.076 137 R CA -0.987 55.195 56.100 0.137 0.000 1.160 137 R CB 0.032 30.376 30.300 0.073 0.000 1.054 137 R HN 0.097 nan 8.270 nan 0.000 0.507 138 P HA 0.053 nan 4.420 nan 0.000 0.276 138 P C 0.147 177.385 177.300 -0.102 0.000 1.264 138 P CA -0.031 62.974 63.100 -0.158 0.000 0.769 138 P CB 0.628 32.229 31.700 -0.165 0.000 0.840 139 L N 1.807 122.959 121.223 -0.118 0.000 2.156 139 L HA 0.167 4.507 4.340 0.000 0.000 0.208 139 L C 1.339 178.174 176.870 -0.058 0.000 1.095 139 L CA 1.270 56.089 54.840 -0.035 0.000 0.770 139 L CB -0.449 41.622 42.059 0.019 0.000 0.914 139 L HN 0.581 nan 8.230 nan 0.000 0.439 148 Y N 4.859 125.150 120.300 -0.015 0.000 2.536 148 Y HA 0.624 5.174 4.550 0.000 0.000 0.347 148 Y C 0.195 176.078 175.900 -0.029 0.000 1.000 148 Y CA -0.852 57.240 58.100 -0.012 0.000 1.051 148 Y CB 2.119 40.571 38.460 -0.014 0.000 1.259 148 Y HN 0.684 nan 8.280 nan 0.000 0.468 149 L N 2.611 123.905 121.223 0.118 0.000 2.426 149 L HA 0.606 4.946 4.340 0.000 0.000 0.271 149 L C -0.303 176.570 176.870 0.004 0.000 1.169 149 L CA 0.061 54.891 54.840 -0.017 0.000 0.836 149 L CB 0.456 42.467 42.059 -0.081 0.000 1.112 149 L HN 0.889 nan 8.230 nan 0.000 0.465 150 A N 6.030 128.822 122.820 -0.047 0.000 2.606 150 A HA 0.692 5.012 4.320 0.000 0.000 0.293 150 A C -1.213 176.392 177.584 0.036 0.000 1.082 150 A CA -0.735 51.303 52.037 0.001 0.000 0.685 150 A CB 1.808 20.783 19.000 -0.041 0.000 1.284 150 A HN 0.752 nan 8.150 nan 0.000 0.408 151 R N 1.040 121.609 120.500 0.114 0.000 2.561 151 R HA 0.368 4.708 4.340 0.000 0.000 0.297 151 R C -1.082 175.351 176.300 0.222 0.000 0.969 151 R CA -0.476 55.700 56.100 0.128 0.000 0.879 151 R CB 1.547 31.879 30.300 0.054 0.000 1.178 151 R HN 0.814 nan 8.270 nan 0.000 0.445 152 E N 3.706 124.042 120.200 0.228 0.000 2.223 152 E HA 0.025 4.376 4.350 0.000 0.000 0.282 152 E C 0.034 176.644 176.600 0.017 0.000 1.046 152 E CA 0.154 56.636 56.400 0.137 0.000 0.857 152 E CB 1.065 30.880 29.700 0.191 0.000 1.055 152 E HN 0.547 nan 8.360 nan 0.000 0.409 153 K N 2.862 123.230 120.400 -0.054 0.000 2.160 153 K HA -0.235 4.085 4.320 0.000 0.000 0.206 153 K C 1.790 178.349 176.600 -0.069 0.000 1.047 153 K CA 1.677 57.928 56.287 -0.061 0.000 0.930 153 K CB 0.181 32.629 32.500 -0.087 0.000 0.720 153 K HN 0.498 nan 8.250 nan 0.000 0.450 154 Q N -0.311 119.444 119.800 -0.076 0.000 2.107 154 Q HA -0.052 4.288 4.340 0.000 0.000 0.195 154 Q C 2.268 178.215 176.000 -0.089 0.000 0.964 154 Q CA 1.522 57.278 55.803 -0.078 0.000 0.833 154 Q CB 0.134 28.825 28.738 -0.079 0.000 0.910 154 Q HN 0.301 nan 8.270 nan 0.000 0.465 155 S N 0.380 116.034 115.700 -0.076 0.000 2.436 155 S HA -0.044 4.426 4.470 0.000 0.000 0.228 155 S C 0.625 175.018 174.600 -0.345 0.000 1.014 155 S CA 0.784 58.876 58.200 -0.180 0.000 0.950 155 S CB -0.032 63.166 63.200 -0.004 0.000 0.784 155 S HN 0.331 nan 8.310 nan 0.000 0.504 156 K N -0.633 119.661 120.400 -0.177 0.000 3.446 156 K HA -0.158 4.162 4.320 0.000 0.000 0.312 156 K C -0.739 175.784 176.600 -0.128 0.000 1.329 156 K CA 0.743 56.940 56.287 -0.150 0.000 0.935 156 K CB -2.574 29.821 32.500 -0.176 0.000 1.281 156 K HN 0.481 nan 8.250 nan 0.000 0.457 157 F N 1.852 121.803 119.950 0.001 0.000 2.495 157 F HA 0.101 4.628 4.527 0.000 0.000 0.365 157 F C 1.397 177.193 175.800 -0.006 0.000 1.090 157 F CA -0.849 57.147 58.000 -0.006 0.000 1.235 157 F CB 0.434 39.414 39.000 -0.034 0.000 1.119 157 F HN -0.081 nan 8.300 nan 0.000 0.562 158 I N 5.871 126.565 120.570 0.206 0.000 2.471 158 I HA 0.111 4.281 4.170 0.000 0.000 0.286 158 I C -0.013 176.150 176.117 0.075 0.000 1.079 158 I CA -0.068 61.269 61.300 0.062 0.000 1.398 158 I CB 0.054 38.039 38.000 -0.025 0.000 1.403 158 I HN 0.444 nan 8.210 nan 0.000 0.530 159 L N 4.787 126.022 121.223 0.020 0.000 2.357 159 L HA 1.027 5.367 4.340 0.000 0.000 0.244 159 L C -0.522 176.362 176.870 0.023 0.000 1.115 159 L CA -0.978 53.897 54.840 0.059 0.000 0.919 159 L CB 1.237 43.301 42.059 0.009 0.000 1.532 159 L HN 0.447 nan 8.230 nan 0.000 0.416 160 A N 0.801 123.666 122.820 0.074 0.000 2.355 160 A HA 0.827 5.147 4.320 0.000 0.000 0.324 160 A C -1.296 176.272 177.584 -0.027 0.000 1.117 160 A CA -0.526 51.546 52.037 0.058 0.000 0.785 160 A CB 1.432 20.516 19.000 0.140 0.000 1.254 160 A HN 0.783 nan 8.150 nan 0.000 0.453 161 L N 2.198 123.406 121.223 -0.026 0.000 2.377 161 L HA 0.435 4.775 4.340 0.000 0.000 0.270 161 L C -0.522 176.368 176.870 0.033 0.000 0.991 161 L CA -0.220 54.575 54.840 -0.076 0.000 0.851 161 L CB 1.089 43.057 42.059 -0.152 0.000 1.218 161 L HN 0.880 nan 8.230 nan 0.000 0.420 162 K N 4.098 124.489 120.400 -0.015 0.000 2.262 162 K HA 0.436 4.756 4.320 0.000 0.000 0.282 162 K C -1.065 175.490 176.600 -0.074 0.000 1.066 162 K CA -0.408 55.863 56.287 -0.028 0.000 0.901 162 K CB 1.085 33.550 32.500 -0.057 0.000 1.089 162 K HN 0.451 nan 8.250 nan 0.000 0.476 163 V N 6.914 126.785 119.914 -0.073 0.000 2.277 163 V HA 0.232 4.352 4.120 0.000 0.000 0.269 163 V C -0.584 175.273 176.094 -0.395 0.000 1.036 163 V CA -0.860 61.264 62.300 -0.294 0.000 0.821 163 V CB 0.571 32.305 31.823 -0.148 0.000 1.052 163 V HN 0.615 nan 8.190 nan 0.000 0.462 164 L N 5.060 126.032 121.223 -0.418 0.000 2.307 164 L HA 0.558 4.899 4.340 0.000 0.000 0.282 164 L C -0.121 176.523 176.870 -0.377 0.000 1.051 164 L CA 0.080 54.743 54.840 -0.295 0.000 0.804 164 L CB 0.712 42.669 42.059 -0.170 0.000 1.197 164 L HN 0.321 nan 8.230 nan 0.000 0.431 165 F N 1.737 121.609 119.950 -0.130 0.000 2.418 165 F HA 0.253 4.780 4.527 -0.000 0.000 0.341 165 F C 1.565 177.305 175.800 -0.100 0.000 1.120 165 F CA -0.075 57.859 58.000 -0.111 0.000 1.232 165 F CB 0.728 39.688 39.000 -0.066 0.000 1.175 165 F HN 0.483 nan 8.300 nan 0.000 0.569 166 K N 1.653 122.120 120.400 0.112 0.000 2.076 166 K HA -0.033 4.287 4.320 0.000 0.000 0.204 166 K C 2.115 178.735 176.600 0.033 0.000 1.051 166 K CA 1.069 57.373 56.287 0.028 0.000 0.949 166 K CB -0.199 32.304 32.500 0.006 0.000 0.726 166 K HN 0.741 nan 8.250 nan 0.000 0.443 167 A N 1.683 124.538 122.820 0.059 0.000 1.908 167 A HA -0.230 4.090 4.320 0.000 0.000 0.218 167 A C 1.983 179.569 177.584 0.004 0.000 1.181 167 A CA 1.428 53.474 52.037 0.015 0.000 0.627 167 A CB -0.456 18.540 19.000 -0.008 0.000 0.818 167 A HN 0.319 nan 8.150 nan 0.000 0.445 168 Q N -0.747 119.067 119.800 0.024 0.000 2.297 168 Q HA 0.050 4.390 4.340 0.000 0.000 0.204 168 Q C 1.907 177.912 176.000 0.008 0.000 0.962 168 Q CA 0.803 56.614 55.803 0.013 0.000 0.879 168 Q CB -0.205 28.555 28.738 0.037 0.000 0.947 168 Q HN 0.667 nan 8.270 nan 0.000 0.462 169 L N 0.423 121.649 121.223 0.006 0.000 2.156 169 L HA -0.153 4.187 4.340 0.000 0.000 0.208 169 L C 2.135 178.984 176.870 -0.035 0.000 1.095 169 L CA 0.979 55.805 54.840 -0.024 0.000 0.770 169 L CB -0.110 41.921 42.059 -0.047 0.000 0.914 169 L HN 0.237 nan 8.230 nan 0.000 0.439 170 E N -0.195 119.988 120.200 -0.029 0.000 2.016 170 E HA -0.171 4.179 4.350 0.000 0.000 0.190 170 E C 2.094 178.687 176.600 -0.012 0.000 0.985 170 E CA 0.735 57.120 56.400 -0.024 0.000 0.802 170 E CB 0.092 29.781 29.700 -0.018 0.000 0.762 170 E HN 0.220 nan 8.360 nan 0.000 0.448 171 K N 0.454 120.847 120.400 -0.011 0.000 2.147 171 K HA -0.089 4.231 4.320 0.000 0.000 0.205 171 K C 1.937 178.531 176.600 -0.009 0.000 1.049 171 K CA 0.927 57.208 56.287 -0.010 0.000 0.936 171 K CB -0.155 32.336 32.500 -0.015 0.000 0.722 171 K HN 0.070 nan 8.250 nan 0.000 0.446 172 A N -0.222 122.592 122.820 -0.009 0.000 1.929 172 A HA 0.101 4.421 4.320 0.000 0.000 0.216 172 A C 1.789 179.370 177.584 -0.004 0.000 1.176 172 A CA 2.076 54.108 52.037 -0.007 0.000 0.628 172 A CB -0.221 18.775 19.000 -0.007 0.000 0.816 172 A HN 0.398 nan 8.150 nan 0.000 0.444 173 G N -1.879 106.919 108.800 -0.003 0.000 2.349 173 G HA2 -0.218 3.742 3.960 0.000 0.000 0.213 173 G HA3 -0.218 3.742 3.960 0.000 0.000 0.213 173 G C 0.721 175.629 174.900 0.014 0.000 1.044 173 G CA 0.480 45.587 45.100 0.011 0.000 0.633 173 G HN 1.624 nan 8.290 nan 0.000 0.506 174 V N 0.005 119.918 119.914 -0.002 0.000 1.956 174 V HA 0.659 4.779 4.120 0.000 0.000 0.248 174 V C 0.982 177.052 176.094 -0.039 0.000 1.615 174 V CA 1.387 63.683 62.300 -0.006 0.000 1.558 174 V CB 0.382 32.198 31.823 -0.011 0.000 1.529 174 V HN 0.574 nan 8.190 nan 0.000 0.505 175 E N 1.252 121.403 120.200 -0.082 0.000 2.162 175 E HA -0.036 4.315 4.350 0.000 0.000 0.193 175 E C 1.725 178.189 176.600 -0.227 0.000 0.953 175 E CA 0.190 56.471 56.400 -0.198 0.000 0.849 175 E CB 0.165 29.668 29.700 -0.328 0.000 0.810 175 E HN 0.874 nan 8.360 nan 0.000 0.470 176 H N 0.285 119.346 119.070 -0.014 0.000 2.470 176 H HA -0.025 4.531 4.556 0.000 0.000 0.289 176 H C 1.904 177.224 175.328 -0.014 0.000 1.033 176 H CA 0.939 56.981 56.048 -0.010 0.000 1.331 176 H CB 0.195 29.952 29.762 -0.008 0.000 1.414 176 H HN 0.297 nan 8.280 nan 0.000 0.545 177 Q N 0.840 120.689 119.800 0.082 0.000 2.167 177 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 177 Q C 2.351 178.352 176.000 0.000 0.000 0.970 177 Q CA 0.538 56.361 55.803 0.033 0.000 0.855 177 Q CB 0.114 28.861 28.738 0.014 0.000 0.911 177 Q HN 0.366 nan 8.270 nan 0.000 0.438 178 L N 0.170 121.381 121.223 -0.019 0.000 2.109 178 L HA -0.121 4.219 4.340 0.000 0.000 0.207 178 L C 2.201 179.039 176.870 -0.054 0.000 1.086 178 L CA 1.025 55.840 54.840 -0.041 0.000 0.760 178 L CB -0.008 42.021 42.059 -0.051 0.000 0.910 178 L HN 0.063 nan 8.230 nan 0.000 0.437 179 R N -0.531 119.946 120.500 -0.038 0.000 2.120 179 R HA -0.123 4.217 4.340 0.000 0.000 0.234 179 R C 2.379 178.642 176.300 -0.060 0.000 1.123 179 R CA 1.255 57.328 56.100 -0.045 0.000 0.975 179 R CB -0.404 29.905 30.300 0.015 0.000 0.866 179 R HN 0.301 nan 8.270 nan 0.000 0.446 180 R N 0.749 121.237 120.500 -0.019 0.000 2.066 180 R HA -0.100 4.240 4.340 0.000 0.000 0.232 180 R C 1.664 177.946 176.300 -0.030 0.000 1.131 180 R CA 1.557 57.651 56.100 -0.010 0.000 0.955 180 R CB -0.018 30.290 30.300 0.014 0.000 0.851 180 R HN 0.276 nan 8.270 nan 0.000 0.432 181 E N -0.244 119.934 120.200 -0.037 0.000 2.085 181 E HA -0.182 4.168 4.350 0.000 0.000 0.194 181 E C 1.916 178.466 176.600 -0.084 0.000 0.994 181 E CA 1.641 58.016 56.400 -0.042 0.000 0.801 181 E CB 0.055 29.733 29.700 -0.037 0.000 0.743 181 E HN 0.172 nan 8.360 nan 0.000 0.453 182 V N 1.282 121.110 119.914 -0.144 0.000 2.515 182 V HA -0.198 3.922 4.120 0.000 0.000 0.250 182 V C 2.132 178.048 176.094 -0.297 0.000 1.058 182 V CA 1.464 63.617 62.300 -0.245 0.000 1.064 182 V CB -0.328 31.265 31.823 -0.383 0.000 0.675 182 V HN 0.227 nan 8.190 nan 0.000 0.461 183 E N -0.137 119.923 120.200 -0.234 0.000 2.028 183 E HA -0.141 4.209 4.350 0.000 0.000 0.190 183 E C 2.353 178.914 176.600 -0.065 0.000 0.984 183 E CA 1.215 57.517 56.400 -0.164 0.000 0.800 183 E CB -0.069 29.612 29.700 -0.032 0.000 0.758 183 E HN 0.374 nan 8.360 nan 0.000 0.448 184 I N 1.698 122.276 120.570 0.013 0.000 2.091 184 I HA -0.343 3.828 4.170 0.000 0.000 0.239 184 I C 2.588 178.725 176.117 0.033 0.000 1.061 184 I CA 1.519 62.861 61.300 0.071 0.000 1.317 184 I CB -1.325 36.699 38.000 0.039 0.000 1.031 184 I HN 0.243 nan 8.210 nan 0.000 0.401 185 Q N 0.702 120.486 119.800 -0.027 0.000 2.047 185 Q HA -0.268 4.072 4.340 0.000 0.000 0.211 185 Q C 2.390 178.345 176.000 -0.074 0.000 1.005 185 Q CA 2.870 58.648 55.803 -0.041 0.000 0.866 185 Q CB -0.542 28.153 28.738 -0.072 0.000 0.938 185 Q HN 0.702 nan 8.270 nan 0.000 0.414 186 S N 0.156 115.755 115.700 -0.168 0.000 2.387 186 S HA -0.210 4.260 4.470 0.000 0.000 0.230 186 S C 1.648 176.133 174.600 -0.192 0.000 1.035 186 S CA 1.490 59.557 58.200 -0.221 0.000 1.014 186 S CB -0.591 62.427 63.200 -0.305 0.000 0.836 186 S HN 0.419 nan 8.310 nan 0.000 0.466 187 H N 1.239 120.321 119.070 0.019 0.000 2.470 187 H HA 0.338 4.894 4.556 0.000 0.000 0.289 187 H C 0.838 176.208 175.328 0.070 0.000 1.033 187 H CA 0.332 56.405 56.048 0.042 0.000 1.331 187 H CB -0.323 29.460 29.762 0.035 0.000 1.414 187 H HN 0.398 nan 8.280 nan 0.000 0.545 188 L N 2.186 123.514 121.223 0.174 0.000 2.461 188 L HA 0.127 4.467 4.340 0.000 0.000 0.272 188 L C 0.353 177.322 176.870 0.164 0.000 1.197 188 L CA 0.247 55.231 54.840 0.240 0.000 0.836 188 L CB 0.442 42.642 42.059 0.234 0.000 1.105 188 L HN -0.049 nan 8.230 nan 0.000 0.477 189 R N 2.276 122.896 120.500 0.200 0.000 2.518 189 R HA 0.490 4.830 4.340 0.000 0.000 0.296 189 R C -1.470 174.692 176.300 -0.231 0.000 1.080 189 R CA -0.900 55.201 56.100 0.001 0.000 0.922 189 R CB 1.645 31.967 30.300 0.036 0.000 1.184 189 R HN 0.639 nan 8.270 nan 0.000 0.445 190 H N 2.327 121.192 119.070 -0.342 0.000 3.123 190 H HA 0.248 4.804 4.556 0.000 0.000 0.346 190 H C -1.970 173.226 175.328 -0.220 0.000 1.138 190 H CA -0.952 54.840 56.048 -0.426 0.000 1.273 190 H CB 2.264 31.641 29.762 -0.642 0.000 1.926 190 H HN 0.210 nan 8.280 nan 0.000 0.524 191 P HA -0.085 nan 4.420 nan 0.000 0.225 191 P C 0.007 177.202 177.300 -0.174 0.000 1.148 191 P CA 0.939 63.858 63.100 -0.303 0.000 0.779 191 P CB 0.465 31.973 31.700 -0.321 0.000 0.780 192 N N -0.134 118.508 118.700 -0.096 0.000 2.279 192 N HA 0.215 4.955 4.740 0.000 0.000 0.226 192 N C 0.141 175.710 175.510 0.099 0.000 1.126 192 N CA 0.097 53.189 53.050 0.069 0.000 0.846 192 N CB 0.819 39.398 38.487 0.154 0.000 1.050 192 N HN 0.286 nan 8.380 nan 0.000 0.502 193 I N 1.014 121.620 120.570 0.060 0.000 2.534 193 I HA 0.216 4.386 4.170 0.000 0.000 0.288 193 I C -0.024 176.083 176.117 -0.016 0.000 1.077 193 I CA -0.627 60.693 61.300 0.033 0.000 1.051 193 I CB 2.733 40.768 38.000 0.059 0.000 1.234 193 I HN -0.211 nan 8.210 nan 0.000 0.425 194 L N 5.996 127.204 121.223 -0.024 0.000 2.559 194 L HA 0.076 4.416 4.340 0.000 0.000 0.274 194 L C 0.673 177.493 176.870 -0.083 0.000 1.205 194 L CA 0.272 55.086 54.840 -0.044 0.000 0.907 194 L CB 0.068 42.108 42.059 -0.031 0.000 1.153 194 L HN 0.546 nan 8.230 nan 0.000 0.490 195 R N 4.271 124.685 120.500 -0.143 0.000 2.491 195 R HA 0.217 4.557 4.340 0.000 0.000 0.283 195 R C -0.498 175.593 176.300 -0.347 0.000 1.072 195 R CA -0.254 55.659 56.100 -0.312 0.000 1.048 195 R CB 0.679 30.651 30.300 -0.547 0.000 0.983 195 R HN 0.519 nan 8.270 nan 0.000 0.450 196 L N 4.571 125.603 121.223 -0.319 0.000 2.277 196 L HA 0.223 4.563 4.340 0.000 0.000 0.284 196 L C -0.020 176.700 176.870 -0.251 0.000 1.028 196 L CA -0.396 54.317 54.840 -0.212 0.000 0.835 196 L CB 0.725 42.708 42.059 -0.127 0.000 1.215 196 L HN 0.658 nan 8.230 nan 0.000 0.425 197 Y N 4.029 124.299 120.300 -0.051 0.000 2.395 197 Y HA 0.310 4.860 4.550 0.000 0.000 0.293 197 Y C 1.486 177.385 175.900 -0.002 0.000 1.123 197 Y CA 0.664 58.753 58.100 -0.019 0.000 1.227 197 Y CB 0.311 38.740 38.460 -0.052 0.000 1.012 197 Y HN 0.626 nan 8.280 nan 0.000 0.552 198 G N -1.471 107.346 108.800 0.028 0.000 2.322 198 G HA2 0.401 4.361 3.960 0.000 0.000 0.295 198 G HA3 0.401 4.361 3.960 0.000 0.000 0.295 198 G C -2.121 172.848 174.900 0.115 0.000 1.369 198 G CA -0.614 44.529 45.100 0.073 0.000 0.821 198 G HN 0.117 nan 8.290 nan 0.000 0.536 199 Y N -1.129 119.210 120.300 0.065 0.000 2.581 199 Y HA 0.844 5.394 4.550 0.000 0.000 0.337 199 Y C -1.135 175.005 175.900 0.399 0.000 1.108 199 Y CA -1.680 56.499 58.100 0.133 0.000 1.033 199 Y CB 1.921 40.422 38.460 0.069 0.000 1.318 199 Y HN 1.409 nan 8.280 nan 0.000 0.459 200 F N -0.240 119.716 119.950 0.009 0.000 2.779 200 F HA 0.762 5.289 4.527 0.000 0.000 0.316 200 F C -1.674 174.221 175.800 0.159 0.000 1.164 200 F CA -1.024 56.929 58.000 -0.078 0.000 0.924 200 F CB 1.540 40.554 39.000 0.023 0.000 1.348 200 F HN 0.906 nan 8.300 nan 0.000 0.467 201 H N -1.052 118.163 119.070 0.242 0.000 3.016 201 H HA 0.678 5.234 4.556 0.000 0.000 0.362 201 H C -2.091 173.408 175.328 0.285 0.000 1.233 201 H CA -0.703 55.454 56.048 0.181 0.000 1.124 201 H CB 2.231 32.030 29.762 0.062 0.000 1.850 201 H HN 0.783 nan 8.280 nan 0.000 0.549 202 D N 0.523 121.162 120.400 0.397 0.000 2.723 202 D HA 0.421 5.062 4.640 0.000 0.000 0.247 202 D C 1.461 177.914 176.300 0.256 0.000 1.134 202 D CA -0.173 54.009 54.000 0.304 0.000 1.099 202 D CB 0.175 41.166 40.800 0.317 0.000 1.287 202 D HN 0.540 nan 8.370 nan 0.000 0.634 203 A N -0.765 122.165 122.820 0.183 0.000 1.892 203 A HA 0.042 4.362 4.320 0.000 0.000 0.218 203 A C 1.345 178.997 177.584 0.114 0.000 1.188 203 A CA 2.681 54.800 52.037 0.136 0.000 0.631 203 A CB -1.124 17.941 19.000 0.108 0.000 0.822 203 A HN 0.959 nan 8.150 nan 0.000 0.447 204 T N -3.826 110.797 114.554 0.116 0.000 3.631 204 T HA 0.680 5.030 4.350 0.000 0.000 0.256 204 T C -0.441 174.303 174.700 0.072 0.000 1.187 204 T CA -0.519 61.640 62.100 0.098 0.000 1.667 204 T CB 0.139 69.079 68.868 0.120 0.000 0.804 204 T HN 0.468 nan 8.240 nan 0.000 0.639 205 R N 0.226 120.709 120.500 -0.028 0.000 3.112 205 R HA 0.517 4.857 4.340 0.000 0.000 0.271 205 R C -2.090 173.985 176.300 -0.376 0.000 1.008 205 R CA -0.756 55.169 56.100 -0.291 0.000 0.903 205 R CB 1.735 31.738 30.300 -0.494 0.000 1.267 205 R HN 0.301 nan 8.270 nan 0.000 0.514 206 V N 2.477 122.049 119.914 -0.570 0.000 2.588 206 V HA 0.530 4.650 4.120 0.000 0.000 0.304 206 V C -1.377 174.311 176.094 -0.678 0.000 1.042 206 V CA -0.767 61.274 62.300 -0.432 0.000 0.877 206 V CB 1.768 33.476 31.823 -0.192 0.000 0.996 206 V HN 0.590 nan 8.190 nan 0.000 0.425 207 Y N 4.446 124.480 120.300 -0.443 0.000 2.331 207 Y HA 0.639 5.189 4.550 0.000 0.000 0.334 207 Y C -0.107 175.544 175.900 -0.415 0.000 0.960 207 Y CA -0.733 57.002 58.100 -0.609 0.000 1.130 207 Y CB 1.715 39.357 38.460 -1.363 0.000 1.164 207 Y HN 0.399 nan 8.280 nan 0.000 0.458 208 L N 5.614 126.767 121.223 -0.118 0.000 2.287 208 L HA 0.515 4.855 4.340 0.000 0.000 0.287 208 L C -0.538 176.275 176.870 -0.095 0.000 1.022 208 L CA -0.704 54.097 54.840 -0.064 0.000 0.814 208 L CB 1.254 43.281 42.059 -0.054 0.000 1.217 208 L HN 0.590 nan 8.230 nan 0.000 0.420 209 I N 4.610 125.114 120.570 -0.111 0.000 2.337 209 I HA 0.221 4.391 4.170 0.000 0.000 0.291 209 I C -0.417 175.707 176.117 0.011 0.000 1.046 209 I CA -0.099 61.102 61.300 -0.166 0.000 1.324 209 I CB 0.803 38.602 38.000 -0.335 0.000 1.409 209 I HN 0.314 nan 8.210 nan 0.000 0.494 210 L N 6.082 127.338 121.223 0.055 0.000 2.354 210 L HA 0.372 4.712 4.340 0.000 0.000 0.264 210 L C 0.124 177.139 176.870 0.241 0.000 1.008 210 L CA -0.769 54.142 54.840 0.118 0.000 0.819 210 L CB 1.808 43.891 42.059 0.041 0.000 1.339 210 L HN 0.537 nan 8.230 nan 0.000 0.420 211 E N 1.341 121.697 120.200 0.260 0.000 2.414 211 E HA -0.082 4.268 4.350 0.000 0.000 0.263 211 E C -1.409 175.313 176.600 0.203 0.000 1.000 211 E CA -0.062 56.510 56.400 0.287 0.000 0.914 211 E CB 0.466 30.254 29.700 0.147 0.000 0.948 211 E HN 0.438 nan 8.360 nan 0.000 0.444 212 Y N 3.701 124.047 120.300 0.077 0.000 2.365 212 Y HA 0.402 4.952 4.550 0.000 0.000 0.340 212 Y C -0.667 175.253 175.900 0.035 0.000 1.016 212 Y CA -0.824 57.304 58.100 0.046 0.000 1.196 212 Y CB 0.891 39.379 38.460 0.047 0.000 1.167 212 Y HN 0.513 nan 8.280 nan 0.000 0.509 213 A N 9.229 131.796 122.820 -0.422 0.000 2.366 213 A HA 0.426 4.746 4.320 0.000 0.000 0.322 213 A C -2.042 175.087 177.584 -0.758 0.000 1.397 213 A CA -1.587 50.180 52.037 -0.450 0.000 0.984 213 A CB 0.162 19.034 19.000 -0.213 0.000 1.149 213 A HN 0.741 nan 8.150 nan 0.000 0.540 214 P HA -0.116 nan 4.420 nan 0.000 0.218 214 P C 0.704 177.869 177.300 -0.226 0.000 1.148 214 P CA 0.908 63.629 63.100 -0.632 0.000 0.822 214 P CB 0.195 31.748 31.700 -0.246 0.000 0.784 215 L N -1.709 119.412 121.223 -0.169 0.000 2.653 215 L HA 0.359 4.699 4.340 0.000 0.000 0.232 215 L C 1.249 178.089 176.870 -0.050 0.000 1.169 215 L CA 0.431 55.227 54.840 -0.074 0.000 0.951 215 L CB -0.998 41.027 42.059 -0.056 0.000 1.181 215 L HN 0.048 nan 8.230 nan 0.000 0.460 216 G N -0.658 108.102 108.800 -0.066 0.000 2.741 216 G HA2 -0.248 3.712 3.960 0.000 0.000 0.222 216 G HA3 -0.248 3.712 3.960 0.000 0.000 0.222 216 G C 0.029 174.923 174.900 -0.009 0.000 1.364 216 G CA -0.373 44.716 45.100 -0.017 0.000 0.866 216 G HN 0.322 nan 8.290 nan 0.000 0.555 217 T N -1.804 112.769 114.554 0.032 0.000 2.913 217 T HA 0.515 4.865 4.350 0.000 0.000 0.297 217 T C 1.626 176.384 174.700 0.096 0.000 1.029 217 T CA 0.117 62.251 62.100 0.058 0.000 1.104 217 T CB 1.771 70.694 68.868 0.091 0.000 0.964 217 T HN 1.292 nan 8.240 nan 0.000 0.532 218 V N 1.936 121.898 119.914 0.080 0.000 2.407 218 V HA -0.142 3.978 4.120 0.000 0.000 0.248 218 V C 2.049 178.308 176.094 0.275 0.000 1.055 218 V CA 1.754 64.122 62.300 0.113 0.000 1.049 218 V CB -1.354 30.474 31.823 0.009 0.000 0.662 218 V HN 0.968 nan 8.190 nan 0.000 0.455 219 Y N 1.428 121.806 120.300 0.129 0.000 2.132 219 Y HA -0.404 4.146 4.550 0.000 0.000 0.280 219 Y C 2.720 178.683 175.900 0.106 0.000 1.193 219 Y CA 2.634 60.803 58.100 0.116 0.000 1.157 219 Y CB -0.123 38.377 38.460 0.068 0.000 0.966 219 Y HN 0.164 nan 8.280 nan 0.000 0.511 220 R N 0.447 121.117 120.500 0.283 0.000 2.066 220 R HA -0.128 4.213 4.340 0.000 0.000 0.232 220 R C 2.147 178.520 176.300 0.122 0.000 1.131 220 R CA 1.817 58.026 56.100 0.182 0.000 0.955 220 R CB -0.346 30.055 30.300 0.169 0.000 0.851 220 R HN 0.283 nan 8.270 nan 0.000 0.432 221 E N 0.457 120.770 120.200 0.188 0.000 2.118 221 E HA -0.203 4.147 4.350 0.000 0.000 0.195 221 E C 1.877 178.668 176.600 0.318 0.000 0.992 221 E CA 1.030 57.591 56.400 0.269 0.000 0.804 221 E CB -0.326 29.552 29.700 0.296 0.000 0.741 221 E HN 0.252 nan 8.360 nan 0.000 0.458 222 L N 1.418 122.762 121.223 0.202 0.000 2.093 222 L HA -0.154 4.186 4.340 0.000 0.000 0.208 222 L C 2.236 178.977 176.870 -0.215 0.000 1.085 222 L CA 1.638 56.319 54.840 -0.265 0.000 0.755 222 L CB -0.380 41.500 42.059 -0.298 0.000 0.904 222 L HN 0.057 nan 8.230 nan 0.000 0.435 223 Q N -0.696 118.999 119.800 -0.174 0.000 2.124 223 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 223 Q C 2.163 178.125 176.000 -0.064 0.000 0.977 223 Q CA 1.599 57.312 55.803 -0.151 0.000 0.850 223 Q CB 0.008 28.664 28.738 -0.136 0.000 0.901 223 Q HN 0.556 nan 8.270 nan 0.000 0.429 224 K N -0.165 120.229 120.400 -0.010 0.000 2.103 224 K HA -0.086 4.234 4.320 0.000 0.000 0.204 224 K C 1.562 178.166 176.600 0.007 0.000 1.052 224 K CA 0.723 57.019 56.287 0.015 0.000 0.945 224 K CB 0.205 32.735 32.500 0.051 0.000 0.722 224 K HN 0.062 nan 8.250 nan 0.000 0.443 225 L N 0.228 121.458 121.223 0.011 0.000 2.585 225 L HA 0.153 4.493 4.340 0.000 0.000 0.226 225 L C 0.986 177.808 176.870 -0.079 0.000 1.113 225 L CA 0.750 55.594 54.840 0.006 0.000 0.876 225 L CB 0.075 42.211 42.059 0.127 0.000 1.072 225 L HN 0.055 nan 8.230 nan 0.000 0.468 226 S N -0.736 114.887 115.700 -0.128 0.000 1.694 226 S HA -0.294 4.176 4.470 0.000 0.000 0.236 226 S C 0.642 175.101 174.600 -0.234 0.000 0.821 226 S CA 2.146 60.253 58.200 -0.155 0.000 1.530 226 S CB -0.783 62.352 63.200 -0.108 0.000 1.703 226 S HN 0.559 nan 8.310 nan 0.000 0.517 227 K N 0.436 120.699 120.400 -0.228 0.000 2.395 227 K HA 0.710 5.030 4.320 0.000 0.000 0.247 227 K C -1.308 175.191 176.600 -0.169 0.000 0.973 227 K CA -0.755 55.385 56.287 -0.245 0.000 0.828 227 K CB 1.133 33.534 32.500 -0.164 0.000 1.272 227 K HN 0.095 nan 8.250 nan 0.000 0.439 228 F N 1.646 121.626 119.950 0.049 0.000 2.425 228 F HA 0.165 4.692 4.527 -0.000 0.000 0.331 228 F C 0.655 176.464 175.800 0.015 0.000 1.085 228 F CA -1.399 56.610 58.000 0.015 0.000 1.028 228 F CB 0.699 39.702 39.000 0.004 0.000 1.177 228 F HN 0.579 nan 8.300 nan 0.000 0.487 229 D N 0.741 121.250 120.400 0.183 0.000 2.361 229 D HA -0.006 4.634 4.640 0.000 0.000 0.239 229 D C 0.681 177.049 176.300 0.114 0.000 1.200 229 D CA -0.181 53.877 54.000 0.096 0.000 0.915 229 D CB 0.485 41.300 40.800 0.024 0.000 1.170 229 D HN 0.683 nan 8.370 nan 0.000 0.444 230 E N -0.610 119.668 120.200 0.130 0.000 2.118 230 E HA -0.223 4.127 4.350 0.000 0.000 0.195 230 E C 1.859 178.420 176.600 -0.064 0.000 0.992 230 E CA 1.086 57.588 56.400 0.170 0.000 0.804 230 E CB 0.057 29.886 29.700 0.214 0.000 0.741 230 E HN 0.426 nan 8.360 nan 0.000 0.458 231 Q N 0.331 120.065 119.800 -0.111 0.000 2.046 231 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 231 Q C 2.106 177.943 176.000 -0.271 0.000 0.975 231 Q CA 1.126 56.809 55.803 -0.199 0.000 0.836 231 Q CB -0.466 28.175 28.738 -0.163 0.000 0.896 231 Q HN 0.221 nan 8.270 nan 0.000 0.428 232 R N 0.229 120.550 120.500 -0.298 0.000 2.092 232 R HA -0.071 4.269 4.340 0.000 0.000 0.231 232 R C 2.049 177.965 176.300 -0.641 0.000 1.119 232 R CA 1.558 57.313 56.100 -0.574 0.000 0.970 232 R CB 0.026 29.956 30.300 -0.616 0.000 0.864 232 R HN 0.262 nan 8.270 nan 0.000 0.440 233 T N 0.669 115.097 114.554 -0.210 0.000 2.674 233 T HA -0.100 4.250 4.350 0.000 0.000 0.265 233 T C 1.855 176.624 174.700 0.114 0.000 1.039 233 T CA 1.403 63.557 62.100 0.090 0.000 1.150 233 T CB -0.307 68.816 68.868 0.425 0.000 0.864 233 T HN 0.401 nan 8.240 nan 0.000 0.427 234 A N 1.384 124.159 122.820 -0.076 0.000 1.933 234 A HA -0.138 4.182 4.320 0.000 0.000 0.218 234 A C 2.551 180.058 177.584 -0.128 0.000 1.175 234 A CA 2.108 54.005 52.037 -0.233 0.000 0.628 234 A CB -1.296 17.297 19.000 -0.678 0.000 0.814 234 A HN 0.486 nan 8.150 nan 0.000 0.444 235 T N -0.992 113.434 114.554 -0.213 0.000 2.708 235 T HA -0.151 4.199 4.350 0.000 0.000 0.266 235 T C 1.765 176.431 174.700 -0.056 0.000 1.037 235 T CA 1.737 63.722 62.100 -0.191 0.000 1.146 235 T CB -0.473 68.201 68.868 -0.323 0.000 0.865 235 T HN 0.507 nan 8.240 nan 0.000 0.435 236 Y N 1.180 121.434 120.300 -0.076 0.000 2.165 236 Y HA -0.058 4.492 4.550 0.000 0.000 0.286 236 Y C 2.404 178.379 175.900 0.126 0.000 1.155 236 Y CA -0.254 57.834 58.100 -0.020 0.000 1.164 236 Y CB -0.815 37.552 38.460 -0.156 0.000 0.978 236 Y HN 0.173 nan 8.280 nan 0.000 0.513 237 I N -0.640 120.132 120.570 0.338 0.000 2.252 237 I HA -0.250 3.920 4.170 0.000 0.000 0.245 237 I C 2.172 178.399 176.117 0.183 0.000 1.102 237 I CA 1.516 62.992 61.300 0.292 0.000 1.385 237 I CB -1.680 36.517 38.000 0.330 0.000 1.064 237 I HN 0.182 nan 8.210 nan 0.000 0.414 238 T N 0.772 115.401 114.554 0.126 0.000 2.684 238 T HA -0.205 4.145 4.350 0.000 0.000 0.267 238 T C 1.808 176.565 174.700 0.095 0.000 1.036 238 T CA 1.557 63.708 62.100 0.084 0.000 1.148 238 T CB -0.193 68.693 68.868 0.030 0.000 0.863 238 T HN 0.427 nan 8.240 nan 0.000 0.436 239 E N 0.554 120.821 120.200 0.112 0.000 2.047 239 E HA -0.020 4.330 4.350 0.000 0.000 0.191 239 E C 2.300 178.976 176.600 0.126 0.000 0.987 239 E CA 0.758 57.228 56.400 0.118 0.000 0.799 239 E CB -0.269 29.506 29.700 0.126 0.000 0.752 239 E HN 0.380 nan 8.360 nan 0.000 0.449 240 L N 0.709 122.014 121.223 0.136 0.000 2.042 240 L HA -0.226 4.114 4.340 0.000 0.000 0.210 240 L C 2.584 179.490 176.870 0.060 0.000 1.076 240 L CA 1.067 55.968 54.840 0.102 0.000 0.749 240 L CB -0.456 41.681 42.059 0.131 0.000 0.893 240 L HN 0.164 nan 8.230 nan 0.000 0.432 241 A N 0.460 123.326 122.820 0.076 0.000 1.883 241 A HA -0.275 4.045 4.320 0.000 0.000 0.217 241 A C 1.974 179.568 177.584 0.017 0.000 1.186 241 A CA 2.416 54.481 52.037 0.046 0.000 0.624 241 A CB -0.911 18.133 19.000 0.074 0.000 0.822 241 A HN 0.542 nan 8.150 nan 0.000 0.444 242 N N 0.174 118.909 118.700 0.058 0.000 2.084 242 N HA -0.062 4.678 4.740 0.000 0.000 0.190 242 N C 1.928 177.387 175.510 -0.085 0.000 1.030 242 N CA 1.367 54.459 53.050 0.070 0.000 0.849 242 N CB -0.316 38.293 38.487 0.202 0.000 1.012 242 N HN 0.495 nan 8.380 nan 0.000 0.423 243 A N 0.883 123.665 122.820 -0.064 0.000 1.933 243 A HA -0.090 4.230 4.320 0.000 0.000 0.218 243 A C 2.116 179.601 177.584 -0.165 0.000 1.175 243 A CA 1.140 53.051 52.037 -0.210 0.000 0.628 243 A CB -0.642 18.364 19.000 0.010 0.000 0.814 243 A HN 0.194 nan 8.150 nan 0.000 0.444 244 L N -1.006 120.124 121.223 -0.154 0.000 2.131 244 L HA -0.084 4.257 4.340 0.000 0.000 0.206 244 L C 2.905 179.478 176.870 -0.496 0.000 1.087 244 L CA 1.199 55.858 54.840 -0.302 0.000 0.767 244 L CB -0.421 41.470 42.059 -0.279 0.000 0.917 244 L HN 0.518 nan 8.230 nan 0.000 0.441 245 S N -0.251 115.280 115.700 -0.282 0.000 2.359 245 S HA -0.307 4.163 4.470 0.000 0.000 0.224 245 S C 2.145 176.692 174.600 -0.090 0.000 1.035 245 S CA 1.586 59.690 58.200 -0.161 0.000 1.018 245 S CB -0.452 62.727 63.200 -0.035 0.000 0.876 245 S HN 0.490 nan 8.310 nan 0.000 0.448 246 Y N 1.196 121.359 120.300 -0.229 0.000 2.181 246 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 246 Y C 2.665 178.483 175.900 -0.138 0.000 1.146 246 Y CA 1.577 59.555 58.100 -0.203 0.000 1.164 246 Y CB -1.008 37.205 38.460 -0.412 0.000 0.982 246 Y HN 0.419 nan 8.280 nan 0.000 0.515 247 C N 0.369 119.594 119.300 -0.126 0.000 2.413 247 C HA -0.233 4.227 4.460 0.000 0.000 0.276 247 C C 2.555 177.523 174.990 -0.037 0.000 1.248 247 C CA 1.850 60.801 59.018 -0.112 0.000 1.742 247 C CB -1.550 26.172 27.740 -0.030 0.000 2.017 247 C HN 0.680 nan 8.230 nan 0.000 0.481 248 H N 0.455 119.478 119.070 -0.079 0.000 2.423 248 H HA -0.112 4.444 4.556 -0.000 0.000 0.297 248 H C 2.419 177.694 175.328 -0.088 0.000 1.075 248 H CA 1.406 57.419 56.048 -0.058 0.000 1.342 248 H CB -0.034 29.714 29.762 -0.023 0.000 1.395 248 H HN 0.607 nan 8.280 nan 0.000 0.530 249 S N 0.772 116.464 115.700 -0.012 0.000 2.447 249 S HA -0.081 4.389 4.470 0.000 0.000 0.233 249 S C 1.704 176.223 174.600 -0.136 0.000 1.006 249 S CA 0.910 59.064 58.200 -0.077 0.000 0.957 249 S CB 0.036 63.174 63.200 -0.102 0.000 0.773 249 S HN 0.150 nan 8.310 nan 0.000 0.507 250 K N 1.111 121.387 120.400 -0.207 0.000 2.417 250 K HA 0.304 4.624 4.320 0.000 0.000 0.196 250 K C 0.031 176.581 176.600 -0.083 0.000 1.023 250 K CA -0.206 55.973 56.287 -0.180 0.000 1.122 250 K CB -0.049 32.286 32.500 -0.274 0.000 0.850 250 K HN 0.249 nan 8.250 nan 0.000 0.521 251 R N -0.647 119.825 120.500 -0.046 0.000 3.422 251 R HA -0.144 4.196 4.340 0.000 0.000 0.267 251 R C -0.973 175.329 176.300 0.003 0.000 1.074 251 R CA 0.423 56.512 56.100 -0.020 0.000 0.718 251 R CB -2.843 27.439 30.300 -0.031 0.000 1.157 251 R HN -0.055 nan 8.270 nan 0.000 0.440 252 V N 1.747 121.680 119.914 0.032 0.000 2.459 252 V HA 0.623 4.743 4.120 0.000 0.000 0.295 252 V C 0.575 176.755 176.094 0.144 0.000 1.029 252 V CA -0.526 61.811 62.300 0.063 0.000 0.874 252 V CB 2.286 34.134 31.823 0.042 0.000 0.985 252 V HN 0.189 nan 8.190 nan 0.000 0.438 253 I N 3.237 123.891 120.570 0.141 0.000 2.865 253 I HA 0.557 4.727 4.170 0.000 0.000 0.302 253 I C -0.333 175.931 176.117 0.245 0.000 1.140 253 I CA -0.764 60.650 61.300 0.190 0.000 1.021 253 I CB 1.888 39.954 38.000 0.110 0.000 1.233 253 I HN 0.781 nan 8.210 nan 0.000 0.427 254 H N 4.985 124.131 119.070 0.127 0.000 3.094 254 H HA -0.108 4.448 4.556 0.000 0.000 0.336 254 H C -1.373 173.988 175.328 0.056 0.000 1.069 254 H CA 0.169 56.270 56.048 0.088 0.000 1.079 254 H CB -0.268 29.529 29.762 0.059 0.000 1.599 254 H HN 0.535 nan 8.280 nan 0.000 0.380 255 R N 2.411 122.971 120.500 0.100 0.000 2.460 255 R HA 0.314 4.654 4.340 0.000 0.000 0.303 255 R C -0.460 175.839 176.300 -0.001 0.000 0.968 255 R CA -1.012 55.139 56.100 0.086 0.000 0.889 255 R CB 0.655 30.983 30.300 0.047 0.000 1.123 255 R HN 0.180 nan 8.270 nan 0.000 0.455 256 D N 2.835 123.249 120.400 0.023 0.000 2.376 256 D HA 0.003 4.643 4.640 0.000 0.000 0.278 256 D C 1.032 177.273 176.300 -0.097 0.000 1.384 256 D CA 0.335 54.299 54.000 -0.060 0.000 1.033 256 D CB 0.115 40.884 40.800 -0.051 0.000 1.102 256 D HN 0.558 nan 8.370 nan 0.000 0.530 257 I N -1.048 119.443 120.570 -0.131 0.000 3.864 257 I HA 0.158 4.329 4.170 0.000 0.000 0.326 257 I C 0.190 176.190 176.117 -0.195 0.000 1.444 257 I CA -0.697 60.538 61.300 -0.108 0.000 1.195 257 I CB -0.125 37.845 38.000 -0.050 0.000 1.124 257 I HN -0.145 nan 8.210 nan 0.000 0.407 258 K N 2.236 122.419 120.400 -0.363 0.000 2.469 258 K HA 0.083 4.403 4.320 0.000 0.000 0.274 258 K C -1.419 175.097 176.600 -0.141 0.000 0.983 258 K CA -0.994 54.987 56.287 -0.510 0.000 0.974 258 K CB 0.260 32.404 32.500 -0.593 0.000 0.913 258 K HN -0.040 nan 8.250 nan 0.000 0.493 259 P HA -0.276 nan 4.420 nan 0.000 0.217 259 P C 0.942 178.348 177.300 0.177 0.000 1.151 259 P CA 1.500 64.720 63.100 0.200 0.000 0.849 259 P CB 0.087 31.986 31.700 0.332 0.000 0.787 260 E N -0.837 119.431 120.200 0.114 0.000 2.204 260 E HA -0.158 4.192 4.350 0.000 0.000 0.195 260 E C 0.664 177.229 176.600 -0.058 0.000 0.990 260 E CA 1.180 57.550 56.400 -0.049 0.000 0.821 260 E CB -1.128 28.433 29.700 -0.232 0.000 0.750 260 E HN 0.307 nan 8.360 nan 0.000 0.477 261 N N 0.423 119.088 118.700 -0.058 0.000 2.276 261 N HA 0.241 4.981 4.740 0.000 0.000 0.212 261 N C -0.558 174.931 175.510 -0.034 0.000 1.127 261 N CA 0.150 53.167 53.050 -0.055 0.000 0.834 261 N CB 0.498 38.943 38.487 -0.070 0.000 1.014 261 N HN 0.122 nan 8.380 nan 0.000 0.491 262 L N 0.602 121.817 121.223 -0.013 0.000 2.365 262 L HA 0.550 4.890 4.340 0.000 0.000 0.273 262 L C -0.446 176.408 176.870 -0.027 0.000 1.000 262 L CA -0.692 54.138 54.840 -0.017 0.000 0.819 262 L CB 1.913 43.971 42.059 -0.001 0.000 1.284 262 L HN -0.181 nan 8.230 nan 0.000 0.418 263 L N 3.090 124.283 121.223 -0.049 0.000 2.279 263 L HA 0.646 4.986 4.340 0.000 0.000 0.262 263 L C -0.844 175.976 176.870 -0.083 0.000 1.019 263 L CA -0.823 53.981 54.840 -0.059 0.000 0.823 263 L CB 2.182 44.204 42.059 -0.061 0.000 1.358 263 L HN 0.396 nan 8.230 nan 0.000 0.432 264 L N 0.222 121.393 121.223 -0.087 0.000 2.341 264 L HA 0.591 4.931 4.340 0.000 0.000 0.278 264 L C 0.530 177.339 176.870 -0.101 0.000 1.005 264 L CA -0.489 54.302 54.840 -0.081 0.000 0.818 264 L CB 1.798 43.819 42.059 -0.063 0.000 1.259 264 L HN 0.705 nan 8.230 nan 0.000 0.418 265 G N 0.092 108.843 108.800 -0.081 0.000 2.516 265 G HA2 0.085 4.045 3.960 0.000 0.000 0.276 265 G HA3 0.085 4.045 3.960 0.000 0.000 0.276 265 G C 0.851 175.701 174.900 -0.084 0.000 1.390 265 G CA 0.011 45.055 45.100 -0.092 0.000 1.050 265 G HN 0.579 nan 8.290 nan 0.000 0.519 266 S N -1.217 114.443 115.700 -0.067 0.000 2.428 266 S HA 0.070 4.540 4.470 0.000 0.000 0.230 266 S C 2.031 176.610 174.600 -0.035 0.000 1.014 266 S CA 1.313 59.485 58.200 -0.046 0.000 0.957 266 S CB -0.305 62.882 63.200 -0.021 0.000 0.784 266 S HN 0.837 nan 8.310 nan 0.000 0.499 267 A N -0.375 122.422 122.820 -0.038 0.000 2.507 267 A HA 0.575 4.895 4.320 0.000 0.000 0.270 267 A C 1.301 178.859 177.584 -0.043 0.000 1.318 267 A CA 0.436 52.450 52.037 -0.038 0.000 0.924 267 A CB -0.809 18.168 19.000 -0.039 0.000 1.061 267 A HN 1.044 nan 8.150 nan 0.000 0.516 268 G N 0.577 109.354 108.800 -0.039 0.000 2.153 268 G HA2 -0.265 3.695 3.960 0.000 0.000 0.252 268 G HA3 -0.265 3.695 3.960 0.000 0.000 0.252 268 G C -0.017 174.890 174.900 0.012 0.000 0.994 268 G CA 0.310 45.395 45.100 -0.025 0.000 0.698 268 G HN 0.923 nan 8.290 nan 0.000 0.521 269 E N 0.637 120.833 120.200 -0.006 0.000 2.343 269 E HA 0.460 4.810 4.350 0.000 0.000 0.269 269 E C 0.208 176.820 176.600 0.020 0.000 1.047 269 E CA -0.930 55.478 56.400 0.012 0.000 0.874 269 E CB 1.640 31.326 29.700 -0.023 0.000 1.033 269 E HN 0.275 nan 8.360 nan 0.000 0.409 270 L N 2.017 123.271 121.223 0.053 0.000 2.349 270 L HA 0.299 4.640 4.340 0.000 0.000 0.275 270 L C -0.632 176.233 176.870 -0.009 0.000 1.115 270 L CA 0.013 54.852 54.840 -0.001 0.000 0.820 270 L CB 0.176 42.257 42.059 0.036 0.000 1.135 270 L HN 0.622 nan 8.230 nan 0.000 0.445 271 K N 6.132 126.513 120.400 -0.033 0.000 2.507 271 K HA 0.481 4.802 4.320 0.000 0.000 0.252 271 K C -0.777 175.812 176.600 -0.018 0.000 0.943 271 K CA -0.523 55.752 56.287 -0.020 0.000 0.808 271 K CB 2.222 34.700 32.500 -0.037 0.000 1.142 271 K HN 0.545 nan 8.250 nan 0.000 0.426 272 I N 3.590 124.160 120.570 0.001 0.000 2.436 272 I HA 0.052 4.222 4.170 0.000 0.000 0.289 272 I C 1.006 177.117 176.117 -0.010 0.000 1.083 272 I CA -0.035 61.264 61.300 -0.001 0.000 1.372 272 I CB 0.873 38.881 38.000 0.013 0.000 1.408 272 I HN 0.762 nan 8.210 nan 0.000 0.516 273 A N 6.040 128.848 122.820 -0.019 0.000 2.791 273 A HA 0.140 4.460 4.320 0.000 0.000 0.212 273 A C 0.229 177.801 177.584 -0.019 0.000 1.976 273 A CA 0.059 52.082 52.037 -0.023 0.000 0.920 273 A CB 0.000 18.982 19.000 -0.030 0.000 1.800 273 A HN 0.654 nan 8.150 nan 0.000 0.773 293 L N 2.151 123.457 121.223 0.140 0.000 2.313 293 L HA 0.075 4.415 4.340 0.000 0.000 0.214 293 L C 2.186 179.109 176.870 0.088 0.000 1.119 293 L CA 0.581 55.478 54.840 0.095 0.000 0.809 293 L CB -0.331 41.729 42.059 0.002 0.000 0.933 293 L HN 0.586 nan 8.230 nan 0.000 0.449 294 D N 0.744 121.179 120.400 0.058 0.000 2.200 294 D HA -0.244 4.397 4.640 0.000 0.000 0.192 294 D C 1.547 177.761 176.300 -0.143 0.000 1.008 294 D CA 1.965 55.900 54.000 -0.108 0.000 0.872 294 D CB -0.156 40.459 40.800 -0.308 0.000 0.923 294 D HN 0.436 nan 8.370 nan 0.000 0.447 295 Y N -0.285 120.095 120.300 0.133 0.000 2.458 295 Y HA 0.283 4.833 4.550 0.000 0.000 0.256 295 Y C 0.908 176.960 175.900 0.252 0.000 1.159 295 Y CA -0.368 57.836 58.100 0.174 0.000 1.261 295 Y CB 0.196 38.707 38.460 0.084 0.000 1.119 295 Y HN -0.162 nan 8.280 nan 0.000 0.524 296 L N 4.323 125.708 121.223 0.271 0.000 2.380 296 L HA 0.210 4.550 4.340 0.000 0.000 0.273 296 L C -2.119 174.648 176.870 -0.172 0.000 1.138 296 L CA -1.858 53.033 54.840 0.085 0.000 0.832 296 L CB 0.839 42.905 42.059 0.012 0.000 1.124 296 L HN -0.093 nan 8.230 nan 0.000 0.454 297 P HA 0.219 nan 4.420 nan 0.000 0.276 297 P C -2.382 174.337 177.300 -0.969 0.000 1.244 297 P CA -1.845 60.348 63.100 -1.511 0.000 0.801 297 P CB 0.487 31.557 31.700 -1.050 0.000 1.006 298 P HA -0.188 nan 4.420 nan 0.000 0.216 298 P C 1.105 178.158 177.300 -0.412 0.000 1.150 298 P CA 1.697 64.417 63.100 -0.633 0.000 0.843 298 P CB -0.073 31.326 31.700 -0.501 0.000 0.787 299 E N -1.119 118.841 120.200 -0.401 0.000 2.110 299 E HA -0.118 4.232 4.350 0.000 0.000 0.193 299 E C 2.030 178.541 176.600 -0.147 0.000 0.988 299 E CA 1.248 57.508 56.400 -0.233 0.000 0.804 299 E CB -0.849 28.746 29.700 -0.175 0.000 0.745 299 E HN 0.283 nan 8.360 nan 0.000 0.458 300 M N 0.351 119.845 119.600 -0.176 0.000 2.156 300 M HA 0.015 4.495 4.480 0.000 0.000 0.264 300 M C 2.481 178.735 176.300 -0.077 0.000 1.067 300 M CA 1.137 56.363 55.300 -0.124 0.000 1.131 300 M CB -0.424 32.083 32.600 -0.155 0.000 1.368 300 M HN 0.188 nan 8.290 nan 0.000 0.416 301 I N -1.578 118.930 120.570 -0.103 0.000 2.493 301 I HA -0.145 4.025 4.170 0.000 0.000 0.254 301 I C 1.281 177.467 176.117 0.116 0.000 1.160 301 I CA 1.560 62.870 61.300 0.016 0.000 1.445 301 I CB -0.511 37.441 38.000 -0.080 0.000 1.086 301 I HN 0.285 nan 8.210 nan 0.000 0.433 302 E N 1.422 121.620 120.200 -0.004 0.000 2.478 302 E HA 0.151 4.501 4.350 0.000 0.000 0.194 302 E C 1.275 177.901 176.600 0.043 0.000 1.045 302 E CA 0.491 56.921 56.400 0.050 0.000 0.868 302 E CB 0.221 29.914 29.700 -0.012 0.000 0.885 302 E HN 0.752 nan 8.360 nan 0.000 0.505 303 G N 1.986 110.797 108.800 0.019 0.000 2.182 303 G HA2 -0.287 3.673 3.960 0.000 0.000 0.248 303 G HA3 -0.287 3.673 3.960 0.000 0.000 0.248 303 G C 0.063 174.967 174.900 0.006 0.000 1.042 303 G CA 0.148 45.258 45.100 0.016 0.000 0.775 303 G HN 0.060 nan 8.290 nan 0.000 0.501 304 R N -1.032 119.462 120.500 -0.010 0.000 2.549 304 R HA 0.746 5.086 4.340 0.000 0.000 0.259 304 R C 1.085 177.390 176.300 0.007 0.000 1.095 304 R CA -0.744 55.345 56.100 -0.018 0.000 1.148 304 R CB 0.371 30.638 30.300 -0.055 0.000 1.181 304 R HN 0.314 nan 8.270 nan 0.000 0.571 305 M N 2.953 122.546 119.600 -0.012 0.000 2.217 305 M HA 0.072 4.552 4.480 0.000 0.000 0.352 305 M C -0.219 176.070 176.300 -0.018 0.000 1.376 305 M CA 0.210 55.495 55.300 -0.025 0.000 1.107 305 M CB 0.325 32.886 32.600 -0.065 0.000 1.723 305 M HN 0.626 nan 8.290 nan 0.000 0.461 306 H N 1.728 120.761 119.070 -0.063 0.000 2.585 306 H HA 0.701 5.257 4.556 -0.000 0.000 0.338 306 H C -1.416 173.881 175.328 -0.051 0.000 1.295 306 H CA -0.782 55.229 56.048 -0.061 0.000 1.356 306 H CB 1.704 31.440 29.762 -0.043 0.000 1.736 306 H HN 0.575 nan 8.280 nan 0.000 0.629 307 D N -1.476 118.911 120.400 -0.022 0.000 2.838 307 D HA 0.092 4.732 4.640 0.000 0.000 0.334 307 D C 0.566 176.849 176.300 -0.028 0.000 1.315 307 D CA -0.461 53.485 54.000 -0.090 0.000 0.917 307 D CB 1.204 41.956 40.800 -0.080 0.000 1.435 307 D HN 0.605 nan 8.370 nan 0.000 0.517 308 E N -0.038 120.077 120.200 -0.141 0.000 2.160 308 E HA -0.113 4.237 4.350 0.000 0.000 0.195 308 E C 1.306 177.851 176.600 -0.092 0.000 0.991 308 E CA 1.008 57.234 56.400 -0.290 0.000 0.810 308 E CB 0.097 29.395 29.700 -0.670 0.000 0.742 308 E HN 0.190 nan 8.360 nan 0.000 0.466 309 K N 0.791 121.173 120.400 -0.030 0.000 2.360 309 K HA -0.100 4.220 4.320 0.000 0.000 0.201 309 K C 2.125 178.783 176.600 0.096 0.000 1.046 309 K CA 1.093 57.408 56.287 0.046 0.000 0.940 309 K CB -0.601 31.913 32.500 0.024 0.000 0.748 309 K HN 0.331 nan 8.250 nan 0.000 0.465 310 V N -0.653 119.312 119.914 0.086 0.000 2.392 310 V HA -0.228 3.892 4.120 0.000 0.000 0.249 310 V C 1.696 177.869 176.094 0.131 0.000 1.059 310 V CA 1.861 64.215 62.300 0.090 0.000 1.051 310 V CB -0.371 31.504 31.823 0.087 0.000 0.658 310 V HN 0.095 nan 8.190 nan 0.000 0.455 311 D N 0.409 120.889 120.400 0.134 0.000 2.178 311 D HA -0.067 4.573 4.640 0.000 0.000 0.202 311 D C 2.252 178.642 176.300 0.150 0.000 0.974 311 D CA 1.270 55.355 54.000 0.142 0.000 0.841 311 D CB -0.011 40.946 40.800 0.262 0.000 0.953 311 D HN 0.367 nan 8.370 nan 0.000 0.478 312 L N 0.427 121.755 121.223 0.176 0.000 2.056 312 L HA -0.141 4.199 4.340 0.000 0.000 0.207 312 L C 2.349 179.308 176.870 0.149 0.000 1.078 312 L CA 1.060 55.988 54.840 0.148 0.000 0.749 312 L CB -1.190 40.955 42.059 0.143 0.000 0.901 312 L HN 0.354 nan 8.230 nan 0.000 0.433 313 W N 1.127 122.429 121.300 0.004 0.000 2.355 313 W HA -0.211 4.449 4.660 -0.000 0.000 0.309 313 W C 2.393 178.905 176.519 -0.012 0.000 1.206 313 W CA 1.723 59.060 57.345 -0.013 0.000 1.284 313 W CB -0.308 29.133 29.460 -0.032 0.000 1.145 313 W HN 0.124 nan 8.180 nan 0.000 0.502 314 S N 1.598 117.421 115.700 0.205 0.000 2.359 314 S HA -0.250 4.220 4.470 0.000 0.000 0.224 314 S C 1.773 176.354 174.600 -0.031 0.000 1.035 314 S CA 1.677 59.930 58.200 0.088 0.000 1.018 314 S CB -0.968 62.279 63.200 0.078 0.000 0.876 314 S HN 0.226 nan 8.310 nan 0.000 0.448 315 L N 1.805 123.026 121.223 -0.003 0.000 2.079 315 L HA -0.069 4.271 4.340 0.000 0.000 0.210 315 L C 2.270 179.103 176.870 -0.061 0.000 1.081 315 L CA 1.773 56.611 54.840 -0.003 0.000 0.752 315 L CB -1.206 40.880 42.059 0.045 0.000 0.896 315 L HN 0.351 nan 8.230 nan 0.000 0.433 316 G N -1.659 107.054 108.800 -0.146 0.000 2.414 316 G HA2 -0.193 3.767 3.960 0.000 0.000 0.215 316 G HA3 -0.193 3.767 3.960 0.000 0.000 0.215 316 G C 1.575 176.274 174.900 -0.335 0.000 1.188 316 G CA 0.898 45.849 45.100 -0.248 0.000 0.783 316 G HN 0.267 nan 8.290 nan 0.000 0.537 317 V N 0.647 120.282 119.914 -0.465 0.000 2.332 317 V HA -0.162 3.958 4.120 0.000 0.000 0.248 317 V C 2.729 178.680 176.094 -0.237 0.000 1.055 317 V CA 1.779 63.816 62.300 -0.437 0.000 1.038 317 V CB -0.438 31.181 31.823 -0.341 0.000 0.651 317 V HN 0.324 nan 8.190 nan 0.000 0.450 318 L N -0.300 120.815 121.223 -0.180 0.000 2.044 318 L HA -0.125 4.215 4.340 0.000 0.000 0.205 318 L C 2.489 179.082 176.870 -0.461 0.000 1.075 318 L CA 2.177 56.819 54.840 -0.330 0.000 0.747 318 L CB -0.993 40.860 42.059 -0.344 0.000 0.903 318 L HN 0.476 nan 8.230 nan 0.000 0.435 319 C N -1.078 118.122 119.300 -0.166 0.000 2.398 319 C HA -0.287 4.173 4.460 0.000 0.000 0.276 319 C C 2.782 177.828 174.990 0.094 0.000 1.222 319 C CA 1.343 60.411 59.018 0.084 0.000 1.746 319 C CB -1.141 26.677 27.740 0.130 0.000 2.039 319 C HN 0.688 nan 8.230 nan 0.000 0.470 320 Y N 1.294 121.515 120.300 -0.132 0.000 2.081 320 Y HA -0.242 4.308 4.550 -0.000 0.000 0.280 320 Y C 2.541 178.385 175.900 -0.092 0.000 1.163 320 Y CA 2.555 60.573 58.100 -0.137 0.000 1.135 320 Y CB -0.601 37.652 38.460 -0.344 0.000 0.970 320 Y HN 0.506 nan 8.280 nan 0.000 0.498 321 E N -0.627 119.629 120.200 0.093 0.000 2.118 321 E HA -0.220 4.130 4.350 0.000 0.000 0.195 321 E C 1.915 178.559 176.600 0.074 0.000 0.992 321 E CA 1.446 57.871 56.400 0.042 0.000 0.804 321 E CB -0.307 29.371 29.700 -0.037 0.000 0.741 321 E HN 0.465 nan 8.360 nan 0.000 0.458 322 F N 0.679 120.690 119.950 0.101 0.000 2.075 322 F HA -0.144 4.383 4.527 -0.000 0.000 0.297 322 F C 2.188 178.031 175.800 0.072 0.000 1.113 322 F CA 0.954 59.041 58.000 0.144 0.000 1.218 322 F CB -0.786 38.448 39.000 0.391 0.000 0.984 322 F HN 0.081 nan 8.300 nan 0.000 0.472 323 L N -0.591 120.803 121.223 0.285 0.000 2.109 323 L HA -0.091 4.249 4.340 0.000 0.000 0.207 323 L C 2.349 179.311 176.870 0.152 0.000 1.086 323 L CA 1.176 56.141 54.840 0.207 0.000 0.760 323 L CB -0.535 41.630 42.059 0.176 0.000 0.910 323 L HN 0.164 nan 8.230 nan 0.000 0.437 324 V N -3.090 116.835 119.914 0.019 0.000 3.212 324 V HA 0.450 4.570 4.120 0.000 0.000 0.244 324 V C 1.306 177.432 176.094 0.054 0.000 1.151 324 V CA 0.973 63.329 62.300 0.094 0.000 1.119 324 V CB 0.780 32.446 31.823 -0.261 0.000 0.838 324 V HN 0.471 nan 8.190 nan 0.000 0.470 325 G N 0.904 109.697 108.800 -0.012 0.000 2.229 325 G HA2 -0.127 3.833 3.960 0.000 0.000 0.189 325 G HA3 -0.127 3.833 3.960 0.000 0.000 0.189 325 G C 0.099 174.986 174.900 -0.021 0.000 1.000 325 G CA 0.146 45.218 45.100 -0.046 0.000 0.663 325 G HN 1.024 nan 8.290 nan 0.000 0.493 326 K N -0.210 120.209 120.400 0.033 0.000 2.536 326 K HA 0.710 5.030 4.320 0.000 0.000 0.269 326 K C -3.331 173.300 176.600 0.052 0.000 0.965 326 K CA -2.147 54.157 56.287 0.028 0.000 0.860 326 K CB 2.935 35.447 32.500 0.020 0.000 1.423 326 K HN -0.017 nan 8.250 nan 0.000 0.438 327 P HA 0.041 nan 4.420 nan 0.000 0.269 327 P C -1.998 175.007 177.300 -0.492 0.000 1.209 327 P CA -1.101 61.811 63.100 -0.312 0.000 0.776 327 P CB 0.262 31.671 31.700 -0.486 0.000 0.876 328 P HA -0.067 nan 4.420 nan 0.000 0.219 328 P C 0.538 177.191 177.300 -1.078 0.000 1.150 328 P CA 1.506 63.608 63.100 -1.663 0.000 0.814 328 P CB -0.122 30.023 31.700 -2.591 0.000 0.787 329 F N -0.118 119.589 119.950 -0.405 0.000 2.668 329 F HA 0.311 4.838 4.527 -0.000 0.000 0.297 329 F C 1.015 176.715 175.800 -0.166 0.000 1.124 329 F CA -1.019 56.845 58.000 -0.227 0.000 1.353 329 F CB -0.683 38.215 39.000 -0.171 0.000 0.992 329 F HN -0.120 nan 8.300 nan 0.000 0.524 330 E N 1.778 121.929 120.200 -0.083 0.000 2.376 330 E HA 0.476 4.826 4.350 0.000 0.000 0.266 330 E C -0.271 176.322 176.600 -0.013 0.000 1.009 330 E CA -0.161 56.210 56.400 -0.048 0.000 0.902 330 E CB 0.668 30.325 29.700 -0.070 0.000 0.972 330 E HN 0.314 nan 8.360 nan 0.000 0.439 331 A N 4.107 126.930 122.820 0.005 0.000 2.479 331 A HA 0.328 4.648 4.320 0.000 0.000 0.296 331 A C 0.216 177.814 177.584 0.023 0.000 1.121 331 A CA -0.778 51.267 52.037 0.014 0.000 0.743 331 A CB 1.271 20.282 19.000 0.018 0.000 1.323 331 A HN 0.753 nan 8.150 nan 0.000 0.415 332 N N 0.072 118.788 118.700 0.027 0.000 2.396 332 N HA -0.023 4.717 4.740 0.000 0.000 0.180 332 N C 0.651 176.190 175.510 0.048 0.000 1.028 332 N CA 1.734 54.804 53.050 0.034 0.000 0.893 332 N CB -0.075 38.429 38.487 0.028 0.000 0.967 332 N HN 0.880 nan 8.380 nan 0.000 0.440 333 T N -3.950 110.638 114.554 0.056 0.000 2.888 333 T HA 0.243 4.593 4.350 0.000 0.000 0.288 333 T C 0.754 175.522 174.700 0.114 0.000 1.063 333 T CA -0.817 61.335 62.100 0.087 0.000 1.010 333 T CB 1.347 70.263 68.868 0.080 0.000 1.214 333 T HN 0.022 nan 8.240 nan 0.000 0.533 334 Y N 0.949 121.267 120.300 0.030 0.000 2.184 334 Y HA -0.053 4.498 4.550 0.000 0.000 0.290 334 Y C 2.740 178.673 175.900 0.055 0.000 1.129 334 Y CA 1.640 59.763 58.100 0.039 0.000 1.144 334 Y CB -0.386 38.086 38.460 0.020 0.000 0.995 334 Y HN 0.730 nan 8.280 nan 0.000 0.513 335 Q N 0.291 120.192 119.800 0.168 0.000 2.030 335 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 335 Q C 2.061 178.079 176.000 0.031 0.000 0.986 335 Q CA 2.259 58.114 55.803 0.086 0.000 0.843 335 Q CB -0.228 28.570 28.738 0.099 0.000 0.904 335 Q HN 0.443 nan 8.270 nan 0.000 0.420 336 E N -0.101 120.118 120.200 0.033 0.000 2.058 336 E HA -0.153 4.197 4.350 0.000 0.000 0.194 336 E C 2.123 178.726 176.600 0.005 0.000 0.997 336 E CA 1.760 58.176 56.400 0.026 0.000 0.801 336 E CB -0.311 29.405 29.700 0.027 0.000 0.746 336 E HN 0.302 nan 8.360 nan 0.000 0.450 337 T N 0.073 114.611 114.554 -0.027 0.000 2.720 337 T HA -0.228 4.122 4.350 0.000 0.000 0.268 337 T C 1.572 176.209 174.700 -0.105 0.000 1.037 337 T CA 1.531 63.600 62.100 -0.052 0.000 1.144 337 T CB -0.543 68.280 68.868 -0.075 0.000 0.864 337 T HN 0.280 nan 8.240 nan 0.000 0.444 338 Y N 2.008 122.137 120.300 -0.286 0.000 2.145 338 Y HA -0.140 4.410 4.550 0.000 0.000 0.286 338 Y C 2.324 178.117 175.900 -0.179 0.000 1.145 338 Y CA 1.397 59.328 58.100 -0.281 0.000 1.148 338 Y CB -0.167 38.093 38.460 -0.334 0.000 0.981 338 Y HN 0.037 nan 8.280 nan 0.000 0.507 339 K N -0.239 120.198 120.400 0.061 0.000 2.097 339 K HA -0.175 4.145 4.320 0.000 0.000 0.206 339 K C 2.198 178.742 176.600 -0.093 0.000 1.049 339 K CA 1.380 57.667 56.287 0.001 0.000 0.933 339 K CB -0.126 32.408 32.500 0.056 0.000 0.717 339 K HN 0.296 nan 8.250 nan 0.000 0.442 340 R N 0.634 121.095 120.500 -0.065 0.000 2.081 340 R HA -0.082 4.258 4.340 0.000 0.000 0.235 340 R C 2.317 178.501 176.300 -0.193 0.000 1.131 340 R CA 1.235 57.327 56.100 -0.012 0.000 0.960 340 R CB -0.502 29.860 30.300 0.104 0.000 0.856 340 R HN 0.269 nan 8.270 nan 0.000 0.436 341 I N 0.059 120.379 120.570 -0.416 0.000 2.233 341 I HA -0.208 3.962 4.170 0.000 0.000 0.243 341 I C 2.631 178.436 176.117 -0.519 0.000 1.093 341 I CA 1.004 61.871 61.300 -0.722 0.000 1.380 341 I CB -0.322 37.325 38.000 -0.589 0.000 1.067 341 I HN 0.110 nan 8.210 nan 0.000 0.413 342 S N 0.726 116.116 115.700 -0.517 0.000 2.399 342 S HA -0.110 4.360 4.470 0.000 0.000 0.231 342 S C 1.980 176.386 174.600 -0.324 0.000 1.022 342 S CA 1.321 59.255 58.200 -0.444 0.000 0.983 342 S CB -0.115 62.733 63.200 -0.586 0.000 0.803 342 S HN 0.353 nan 8.310 nan 0.000 0.480 343 R N -0.055 120.298 120.500 -0.246 0.000 2.362 343 R HA 0.262 4.602 4.340 0.000 0.000 0.227 343 R C 0.218 176.480 176.300 -0.063 0.000 0.905 343 R CA 0.386 56.381 56.100 -0.175 0.000 1.067 343 R CB 0.439 30.676 30.300 -0.105 0.000 1.078 343 R HN 0.234 nan 8.270 nan 0.000 0.516 344 V N 2.264 122.156 119.914 -0.037 0.000 5.925 344 V HA -0.232 3.888 4.120 0.000 0.000 0.321 344 V C -0.503 175.868 176.094 0.461 0.000 0.499 344 V CA 1.218 63.645 62.300 0.212 0.000 0.667 344 V CB -1.868 30.133 31.823 0.297 0.000 0.336 344 V HN 0.436 nan 8.190 nan 0.000 1.132 345 E N 1.358 121.792 120.200 0.389 0.000 2.014 345 E HA 0.597 4.947 4.350 0.000 0.000 0.275 345 E C -0.252 176.541 176.600 0.322 0.000 0.997 345 E CA -0.263 56.294 56.400 0.262 0.000 0.804 345 E CB 0.820 30.589 29.700 0.115 0.000 1.090 345 E HN 0.705 nan 8.360 nan 0.000 0.401 346 F N -0.397 119.507 119.950 -0.076 0.000 2.619 346 F HA 0.607 5.135 4.527 0.001 0.000 0.308 346 F C -0.679 174.939 175.800 -0.305 0.000 1.097 346 F CA -0.991 56.807 58.000 -0.337 0.000 0.953 346 F CB 1.588 40.122 39.000 -0.778 0.000 1.287 346 F HN 0.076 nan 8.300 nan 0.000 0.446 347 T N -0.335 114.006 114.554 -0.355 0.000 2.907 347 T HA 0.692 5.042 4.350 0.000 0.000 0.292 347 T C -1.177 173.381 174.700 -0.238 0.000 1.043 347 T CA -0.646 61.255 62.100 -0.332 0.000 1.003 347 T CB 1.599 70.370 68.868 -0.162 0.000 1.084 347 T HN 0.506 nan 8.240 nan 0.000 0.483 348 F N 2.183 122.086 119.950 -0.078 0.000 2.394 348 F HA 0.538 5.065 4.527 0.001 0.000 0.340 348 F C -1.779 173.888 175.800 -0.221 0.000 1.105 348 F CA -1.977 55.961 58.000 -0.103 0.000 1.124 348 F CB 0.690 39.610 39.000 -0.133 0.000 1.145 348 F HN 0.437 nan 8.300 nan 0.000 0.505 349 P HA 0.157 nan 4.420 nan 0.000 0.274 349 P C 0.060 177.094 177.300 -0.443 0.000 1.237 349 P CA -0.286 62.567 63.100 -0.411 0.000 0.793 349 P CB 0.801 32.022 31.700 -0.798 0.000 0.977 350 D N 0.253 120.473 120.400 -0.301 0.000 2.133 350 D HA -0.197 4.443 4.640 0.000 0.000 0.192 350 D C 1.563 177.778 176.300 -0.141 0.000 1.001 350 D CA 1.564 55.469 54.000 -0.158 0.000 0.844 350 D CB -0.690 40.082 40.800 -0.046 0.000 0.944 350 D HN 0.530 nan 8.370 nan 0.000 0.447 351 F N 0.433 120.381 119.950 -0.004 0.000 2.216 351 F HA 0.019 4.546 4.527 0.000 0.000 0.300 351 F C 0.982 176.774 175.800 -0.014 0.000 1.085 351 F CA -0.148 57.848 58.000 -0.006 0.000 1.326 351 F CB -1.324 37.674 39.000 -0.003 0.000 1.027 351 F HN -0.302 nan 8.300 nan 0.000 0.497 352 V N 2.764 122.621 119.914 -0.095 0.000 2.617 352 V HA 0.086 4.206 4.120 0.000 0.000 0.304 352 V C 0.961 176.990 176.094 -0.108 0.000 1.040 352 V CA 0.177 62.453 62.300 -0.040 0.000 1.149 352 V CB 0.249 32.005 31.823 -0.111 0.000 0.914 352 V HN 0.587 nan 8.190 nan 0.000 0.487 353 T N 0.916 115.413 114.554 -0.095 0.000 2.862 353 T HA 0.292 4.642 4.350 0.000 0.000 0.276 353 T C 0.961 175.529 174.700 -0.221 0.000 0.974 353 T CA -0.242 61.801 62.100 -0.096 0.000 0.966 353 T CB 1.296 70.181 68.868 0.029 0.000 1.072 353 T HN 0.713 nan 8.240 nan 0.000 0.538 354 E N 0.340 120.452 120.200 -0.147 0.000 2.150 354 E HA -0.009 4.341 4.350 0.000 0.000 0.193 354 E C 2.179 178.686 176.600 -0.155 0.000 0.985 354 E CA 1.035 57.336 56.400 -0.165 0.000 0.814 354 E CB -0.834 28.815 29.700 -0.086 0.000 0.752 354 E HN 0.896 nan 8.360 nan 0.000 0.466 355 G N 0.575 109.322 108.800 -0.088 0.000 2.402 355 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 355 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 355 G C 1.591 176.287 174.900 -0.340 0.000 1.162 355 G CA 0.764 45.861 45.100 -0.004 0.000 0.777 355 G HN 0.375 nan 8.290 nan 0.000 0.539 356 A N 0.613 122.881 122.820 -0.921 0.000 1.929 356 A HA 0.113 4.433 4.320 0.000 0.000 0.216 356 A C 2.381 179.585 177.584 -0.634 0.000 1.176 356 A CA 1.332 52.622 52.037 -1.244 0.000 0.628 356 A CB -0.346 17.904 19.000 -1.248 0.000 0.816 356 A HN 0.313 nan 8.150 nan 0.000 0.444 357 R N -0.268 119.857 120.500 -0.624 0.000 2.117 357 R HA -0.169 4.171 4.340 0.000 0.000 0.243 357 R C 1.965 178.070 176.300 -0.325 0.000 1.143 357 R CA 1.585 57.211 56.100 -0.790 0.000 0.968 357 R CB -0.315 29.456 30.300 -0.881 0.000 0.863 357 R HN 0.687 nan 8.270 nan 0.000 0.444 358 D N 0.399 120.679 120.400 -0.202 0.000 2.084 358 D HA -0.151 4.489 4.640 0.000 0.000 0.196 358 D C 1.901 178.150 176.300 -0.085 0.000 0.985 358 D CA 0.926 54.900 54.000 -0.043 0.000 0.826 358 D CB 0.113 40.980 40.800 0.112 0.000 0.978 358 D HN 0.037 nan 8.370 nan 0.000 0.456 359 L N 1.507 122.578 121.223 -0.254 0.000 1.989 359 L HA -0.140 4.200 4.340 0.000 0.000 0.211 359 L C 2.433 179.207 176.870 -0.161 0.000 1.071 359 L CA 1.492 56.091 54.840 -0.401 0.000 0.749 359 L CB -0.980 40.784 42.059 -0.492 0.000 0.890 359 L HN 0.114 nan 8.230 nan 0.000 0.431 360 I N -1.017 119.494 120.570 -0.099 0.000 2.264 360 I HA -0.315 3.855 4.170 0.000 0.000 0.248 360 I C 2.372 178.541 176.117 0.087 0.000 1.111 360 I CA 1.385 62.694 61.300 0.016 0.000 1.382 360 I CB -0.405 37.716 38.000 0.202 0.000 1.060 360 I HN 0.255 nan 8.210 nan 0.000 0.418 361 S N 0.235 116.052 115.700 0.194 0.000 2.368 361 S HA -0.098 4.372 4.470 0.000 0.000 0.224 361 S C 2.053 176.740 174.600 0.146 0.000 1.029 361 S CA 0.987 59.345 58.200 0.263 0.000 0.988 361 S CB -0.180 63.167 63.200 0.245 0.000 0.838 361 S HN 0.361 nan 8.310 nan 0.000 0.462 362 R N 0.683 121.228 120.500 0.075 0.000 2.091 362 R HA -0.020 4.320 4.340 0.000 0.000 0.238 362 R C 2.137 178.474 176.300 0.061 0.000 1.136 362 R CA 1.117 57.255 56.100 0.063 0.000 0.959 362 R CB -0.549 29.769 30.300 0.030 0.000 0.856 362 R HN 0.367 nan 8.270 nan 0.000 0.437 363 L N 0.445 121.680 121.223 0.020 0.000 2.156 363 L HA -0.088 4.252 4.340 0.000 0.000 0.208 363 L C 1.445 178.315 176.870 0.001 0.000 1.095 363 L CA 0.815 55.658 54.840 0.005 0.000 0.770 363 L CB -0.066 41.959 42.059 -0.056 0.000 0.914 363 L HN 0.135 nan 8.230 nan 0.000 0.439 364 L N 0.430 121.625 121.223 -0.047 0.000 3.036 364 L HA 0.157 4.497 4.340 0.000 0.000 0.237 364 L C 0.137 177.153 176.870 0.244 0.000 1.319 364 L CA -0.201 54.591 54.840 -0.080 0.000 1.112 364 L CB -0.262 41.531 42.059 -0.443 0.000 1.480 364 L HN 0.038 nan 8.230 nan 0.000 0.506 365 K N -0.308 120.247 120.400 0.257 0.000 2.249 365 K HA 0.040 4.360 4.320 0.000 0.000 0.280 365 K C 0.743 177.519 176.600 0.293 0.000 1.033 365 K CA -0.236 56.202 56.287 0.252 0.000 0.946 365 K CB 1.653 34.253 32.500 0.166 0.000 1.005 365 K HN 0.099 nan 8.250 nan 0.000 0.469 366 H N 1.737 120.904 119.070 0.162 0.000 2.389 366 H HA -0.069 4.487 4.556 -0.000 0.000 0.299 366 H C 0.363 175.697 175.328 0.010 0.000 1.081 366 H CA 1.335 57.425 56.048 0.069 0.000 1.345 366 H CB 0.302 30.081 29.762 0.027 0.000 1.393 366 H HN 0.409 nan 8.280 nan 0.000 0.520 367 N N 0.668 119.345 118.700 -0.039 0.000 2.411 367 N HA 0.020 4.761 4.740 0.000 0.000 0.259 367 N C -1.912 173.570 175.510 -0.046 0.000 1.103 367 N CA -1.755 51.238 53.050 -0.094 0.000 0.954 367 N CB 1.344 39.833 38.487 0.004 0.000 1.085 367 N HN 0.151 nan 8.380 nan 0.000 0.485 368 P HA -0.098 nan 4.420 nan 0.000 0.216 368 P C 1.071 178.373 177.300 0.004 0.000 1.150 368 P CA 1.236 64.319 63.100 -0.027 0.000 0.843 368 P CB 0.285 31.952 31.700 -0.056 0.000 0.787 369 S N -0.442 115.254 115.700 -0.006 0.000 2.420 369 S HA -0.219 4.251 4.470 0.000 0.000 0.237 369 S C 1.725 176.341 174.600 0.027 0.000 1.023 369 S CA 1.228 59.433 58.200 0.008 0.000 0.991 369 S CB -0.817 62.384 63.200 0.002 0.000 0.792 369 S HN 0.426 nan 8.310 nan 0.000 0.488 370 Q N 0.088 119.910 119.800 0.038 0.000 2.425 370 Q HA 0.142 4.482 4.340 0.000 0.000 0.204 370 Q C 0.350 176.391 176.000 0.068 0.000 0.933 370 Q CA 0.134 55.969 55.803 0.054 0.000 0.939 370 Q CB 0.187 28.963 28.738 0.064 0.000 1.044 370 Q HN 0.422 nan 8.270 nan 0.000 0.513 371 R N 2.085 122.627 120.500 0.071 0.000 2.594 371 R HA 0.146 4.486 4.340 0.000 0.000 0.272 371 R C -2.186 174.157 176.300 0.071 0.000 1.074 371 R CA -1.399 54.751 56.100 0.082 0.000 1.105 371 R CB 0.084 30.445 30.300 0.100 0.000 1.008 371 R HN 0.008 nan 8.270 nan 0.000 0.472 372 P HA 0.063 nan 4.420 nan 0.000 0.276 372 P C -0.504 176.842 177.300 0.077 0.000 1.261 372 P CA -0.197 62.946 63.100 0.071 0.000 0.800 372 P CB 0.701 32.444 31.700 0.071 0.000 1.066 373 M N 0.478 120.124 119.600 0.077 0.000 2.247 373 M HA 0.148 4.628 4.480 0.000 0.000 0.326 373 M C 1.796 178.151 176.300 0.091 0.000 1.134 373 M CA -0.367 54.985 55.300 0.085 0.000 1.136 373 M CB 0.251 32.896 32.600 0.075 0.000 1.454 373 M HN 0.225 nan 8.290 nan 0.000 0.467 374 L N 0.609 121.892 121.223 0.100 0.000 2.127 374 L HA -0.232 4.108 4.340 0.000 0.000 0.211 374 L C 2.355 179.272 176.870 0.079 0.000 1.089 374 L CA 1.261 56.152 54.840 0.084 0.000 0.757 374 L CB -0.598 41.497 42.059 0.061 0.000 0.899 374 L HN 0.658 nan 8.230 nan 0.000 0.434 375 R N 0.297 120.843 120.500 0.076 0.000 2.127 375 R HA -0.150 4.190 4.340 0.000 0.000 0.238 375 R C 2.083 178.432 176.300 0.082 0.000 1.134 375 R CA 1.196 57.339 56.100 0.072 0.000 0.975 375 R CB -0.405 29.933 30.300 0.064 0.000 0.865 375 R HN 0.473 nan 8.270 nan 0.000 0.447 376 E N -0.721 119.532 120.200 0.089 0.000 2.170 376 E HA -0.043 4.307 4.350 0.000 0.000 0.191 376 E C 1.799 178.483 176.600 0.140 0.000 0.981 376 E CA 0.753 57.218 56.400 0.108 0.000 0.830 376 E CB 0.114 29.875 29.700 0.101 0.000 0.775 376 E HN 0.025 nan 8.360 nan 0.000 0.470 377 V N 1.655 121.641 119.914 0.119 0.000 2.261 377 V HA -0.256 3.864 4.120 0.000 0.000 0.246 377 V C 2.277 178.469 176.094 0.162 0.000 1.047 377 V CA 1.544 63.922 62.300 0.129 0.000 1.015 377 V CB -0.414 31.470 31.823 0.101 0.000 0.642 377 V HN 0.272 nan 8.190 nan 0.000 0.446 378 L N -0.359 120.937 121.223 0.122 0.000 2.191 378 L HA -0.172 4.168 4.340 0.000 0.000 0.212 378 L C 2.193 179.125 176.870 0.103 0.000 1.103 378 L CA 1.499 56.401 54.840 0.103 0.000 0.769 378 L CB -0.449 41.656 42.059 0.077 0.000 0.908 378 L HN 0.428 nan 8.230 nan 0.000 0.438 379 E N -2.035 118.235 120.200 0.117 0.000 2.481 379 E HA -0.015 4.335 4.350 0.000 0.000 0.198 379 E C 0.132 176.807 176.600 0.124 0.000 1.027 379 E CA -0.239 56.219 56.400 0.097 0.000 0.900 379 E CB 0.226 29.971 29.700 0.075 0.000 0.993 379 E HN 0.381 nan 8.360 nan 0.000 0.482 380 H N 1.337 120.458 119.070 0.085 0.000 2.897 380 H HA -0.012 4.543 4.556 -0.000 0.000 0.347 380 H C -1.750 173.646 175.328 0.114 0.000 1.068 380 H CA -1.122 54.992 56.048 0.111 0.000 1.426 380 H CB 1.034 30.890 29.762 0.157 0.000 1.410 380 H HN -0.162 nan 8.280 nan 0.000 0.597 381 P HA -0.177 nan 4.420 nan 0.000 0.215 381 P C 1.114 178.392 177.300 -0.037 0.000 1.153 381 P CA 1.398 64.381 63.100 -0.195 0.000 0.853 381 P CB -0.135 31.425 31.700 -0.233 0.000 0.788 382 W N 0.086 121.301 121.300 -0.141 0.000 2.363 382 W HA -0.148 4.512 4.660 -0.000 0.000 0.296 382 W C 1.799 178.396 176.519 0.130 0.000 1.212 382 W CA 1.245 58.648 57.345 0.096 0.000 1.260 382 W CB -0.581 29.033 29.460 0.257 0.000 1.131 382 W HN -0.217 nan 8.180 nan 0.000 0.530 383 I N 0.683 121.396 120.570 0.238 0.000 2.286 383 I HA -0.237 3.933 4.170 0.000 0.000 0.245 383 I C 2.615 178.672 176.117 -0.099 0.000 1.104 383 I CA 2.167 63.460 61.300 -0.011 0.000 1.397 383 I CB -1.873 36.238 38.000 0.185 0.000 1.072 383 I HN 0.160 nan 8.210 nan 0.000 0.417 384 T N -0.557 113.978 114.554 -0.032 0.000 2.867 384 T HA -0.033 4.317 4.350 0.000 0.000 0.268 384 T C 1.983 176.624 174.700 -0.099 0.000 1.057 384 T CA 1.107 63.175 62.100 -0.053 0.000 1.136 384 T CB -0.385 68.469 68.868 -0.025 0.000 0.874 384 T HN 0.251 nan 8.240 nan 0.000 0.466 385 A N 1.914 124.657 122.820 -0.129 0.000 1.968 385 A HA 0.053 4.373 4.320 0.000 0.000 0.217 385 A C 2.388 179.851 177.584 -0.203 0.000 1.169 385 A CA 1.162 53.115 52.037 -0.140 0.000 0.638 385 A CB -0.339 18.594 19.000 -0.112 0.000 0.812 385 A HN 0.559 nan 8.150 nan 0.000 0.446 386 N N -1.058 117.445 118.700 -0.329 0.000 2.407 386 N HA 0.059 4.799 4.740 0.000 0.000 0.182 386 N C 0.968 176.293 175.510 -0.308 0.000 1.079 386 N CA 0.471 53.293 53.050 -0.379 0.000 0.882 386 N CB 0.182 38.264 38.487 -0.675 0.000 1.106 386 N HN 0.367 nan 8.380 nan 0.000 0.461 387 S N 0.004 115.540 115.700 -0.273 0.000 2.625 387 S HA 0.395 4.865 4.470 0.000 0.000 0.258 387 S C 0.273 174.780 174.600 -0.154 0.000 1.256 387 S CA -0.102 57.975 58.200 -0.204 0.000 0.983 387 S CB 0.575 63.687 63.200 -0.146 0.000 1.032 387 S HN 0.190 nan 8.310 nan 0.000 0.572 388 S N 0.000 115.623 115.700 -0.129 0.000 2.498 388 S HA 0.000 4.470 4.470 0.000 0.000 0.327 388 S CA 0.000 58.138 58.200 -0.104 0.000 1.107 388 S CB 0.000 63.130 63.200 -0.117 0.000 0.593 388 S HN 0.000 nan 8.310 nan 0.000 0.517