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 2f5u_1_A DATA FIRST_RESID 134 DATA SEQUENCE AEMEVQIVRN DPPLRYDTNL PVDLLHMVYA GRGATGSSGV VFGTWYRTIQ DATA SEQUENCE DRTITDFPLT TRSADFRDGR MSKTFMTALV LSLQACGRLY VGQRHYSAFE DATA SEQUENCE CAVLCLYLLY RNTHGXXXXX XRAPVTFGDL LGRLPRYLAC LAAVIGTEGG DATA SEQUENCE RPQYRYRDDK LPKTQFAAGG GRYEHGALAS HIVIATLMHH GVLPAAPGDV DATA SEQUENCE PXXXXXXXXX XXVAHHDDIN RAAAAFLSRG HNLFLWEDQT LLRATANTIT DATA SEQUENCE ALGVIQRLLA NGNVYADRLN NRLQLGMLIP GAVXXXXXXX XXSGSDSGAI DATA SEQUENCE KSGDNNLEAL CANYVLPLYR ADPAVELTQL FPGLAALCLD AQAGRXXXXX DATA SEQUENCE RRVVDMSSGA RQAALVRLTA LELINRTXXX PTPVGEVIHA HDALAIQYEQ DATA SEQUENCE GLGLLAQQAR IGLGSNTKRF SAFNVSSDYD MLYFLCLGFI PQYL 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 134 A HA 0.000 nan 4.320 nan 0.000 0.244 134 A C 0.000 177.524 177.584 -0.100 0.000 1.274 134 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 134 A CB 0.000 18.958 19.000 -0.070 0.000 0.831 135 E N 3.028 123.160 120.200 -0.113 0.000 2.318 135 E HA 0.567 5.069 4.350 0.252 0.000 0.265 135 E C -0.217 176.234 176.600 -0.248 0.000 1.069 135 E CA -0.676 55.623 56.400 -0.168 0.000 0.893 135 E CB 0.957 30.579 29.700 -0.130 0.000 1.076 135 E HN 0.575 nan 8.360 nan 0.000 0.414 136 M N 1.322 120.649 119.600 -0.455 0.000 2.367 136 M HA 0.314 4.945 4.480 0.252 0.000 0.339 136 M C -0.150 175.840 176.300 -0.517 0.000 1.177 136 M CA -0.192 54.762 55.300 -0.576 0.000 1.068 136 M CB 0.962 32.961 32.600 -1.003 0.000 1.602 136 M HN 0.555 nan 8.290 nan 0.000 0.457 137 E N 1.730 121.777 120.200 -0.255 0.000 2.290 137 E HA 0.633 5.134 4.350 0.252 0.000 0.274 137 E C -1.743 174.869 176.600 0.019 0.000 0.889 137 E CA -0.603 55.752 56.400 -0.075 0.000 0.760 137 E CB 2.266 31.942 29.700 -0.041 0.000 1.206 137 E HN 0.569 nan 8.360 nan 0.000 0.419 138 V N 0.669 120.664 119.914 0.135 0.000 3.181 138 V HA 0.642 4.913 4.120 0.252 0.000 0.308 138 V C -1.390 174.801 176.094 0.162 0.000 1.214 138 V CA -0.849 61.552 62.300 0.168 0.000 1.053 138 V CB 1.928 33.930 31.823 0.297 0.000 1.069 138 V HN 0.746 nan 8.190 nan 0.000 0.441 139 Q N 0.895 120.778 119.800 0.138 0.000 2.290 139 Q HA 0.489 4.980 4.340 0.252 0.000 0.269 139 Q C -0.462 175.531 176.000 -0.012 0.000 1.016 139 Q CA -0.822 55.023 55.803 0.070 0.000 0.754 139 Q CB 1.887 30.660 28.738 0.059 0.000 1.247 139 Q HN 0.781 nan 8.270 nan 0.000 0.451 140 I N 2.591 123.059 120.570 -0.170 0.000 2.406 140 I HA 0.050 4.372 4.170 0.252 0.000 0.249 140 I C 0.527 176.407 176.117 -0.395 0.000 1.122 140 I CA 0.813 61.834 61.300 -0.465 0.000 1.431 140 I CB 0.148 37.504 38.000 -1.075 0.000 1.087 140 I HN 0.358 nan 8.210 nan 0.000 0.424 141 V N 0.720 120.488 119.914 -0.243 0.000 2.841 141 V HA 0.345 4.616 4.120 0.252 0.000 0.310 141 V C 1.228 177.302 176.094 -0.034 0.000 1.090 141 V CA -0.909 61.308 62.300 -0.138 0.000 0.930 141 V CB 2.633 34.405 31.823 -0.084 0.000 1.014 141 V HN 0.078 nan 8.190 nan 0.000 0.425 142 R N 2.331 122.815 120.500 -0.026 0.000 2.103 142 R HA -0.178 4.313 4.340 0.252 0.000 0.242 142 R C 1.811 178.154 176.300 0.072 0.000 1.142 142 R CA 2.038 58.164 56.100 0.043 0.000 0.960 142 R CB -0.195 30.174 30.300 0.115 0.000 0.858 142 R HN 0.923 nan 8.270 nan 0.000 0.439 143 N N 0.791 119.508 118.700 0.029 0.000 2.457 143 N HA -0.077 4.814 4.740 0.252 0.000 0.180 143 N C -0.179 175.386 175.510 0.092 0.000 1.050 143 N CA 0.698 53.798 53.050 0.083 0.000 0.906 143 N CB -0.112 38.391 38.487 0.027 0.000 0.968 143 N HN 0.048 nan 8.380 nan 0.000 0.445 144 D N 1.602 122.070 120.400 0.114 0.000 2.312 144 D HA 0.414 5.205 4.640 0.252 0.000 0.248 144 D C -2.275 174.095 176.300 0.117 0.000 1.086 144 D CA -1.612 52.477 54.000 0.148 0.000 0.948 144 D CB 0.978 41.933 40.800 0.258 0.000 1.162 144 D HN 0.081 nan 8.370 nan 0.000 0.446 145 P HA 0.242 nan 4.420 nan 0.000 0.274 145 P C -2.479 174.884 177.300 0.105 0.000 1.231 145 P CA -0.958 62.197 63.100 0.093 0.000 0.790 145 P CB 0.019 31.768 31.700 0.082 0.000 0.951 146 P HA 0.148 nan 4.420 nan 0.000 0.271 146 P C -0.810 176.565 177.300 0.123 0.000 1.233 146 P CA 0.251 63.410 63.100 0.099 0.000 0.789 146 P CB 0.386 32.132 31.700 0.075 0.000 0.951 147 L N 1.278 122.597 121.223 0.159 0.000 2.325 147 L HA 0.516 5.007 4.340 0.252 0.000 0.281 147 L C 0.526 177.545 176.870 0.248 0.000 1.004 147 L CA -0.600 54.364 54.840 0.208 0.000 0.823 147 L CB 1.539 43.743 42.059 0.242 0.000 1.236 147 L HN 0.289 nan 8.230 nan 0.000 0.415 148 R N 3.154 123.771 120.500 0.196 0.000 2.460 148 R HA 0.667 5.158 4.340 0.252 0.000 0.303 148 R C -1.518 174.909 176.300 0.212 0.000 0.968 148 R CA -0.385 55.781 56.100 0.109 0.000 0.889 148 R CB 1.471 31.796 30.300 0.041 0.000 1.123 148 R HN 0.583 nan 8.270 nan 0.000 0.455 149 Y N -0.386 119.924 120.300 0.017 0.000 2.750 149 Y HA 0.337 5.038 4.550 0.251 0.000 0.335 149 Y C -0.581 175.315 175.900 -0.006 0.000 1.252 149 Y CA -1.081 57.026 58.100 0.012 0.000 1.064 149 Y CB 0.646 39.121 38.460 0.026 0.000 1.321 149 Y HN 0.368 nan 8.280 nan 0.000 0.451 150 D N 0.058 120.550 120.400 0.154 0.000 2.165 150 D HA -0.014 4.777 4.640 0.252 0.000 0.213 150 D C 1.480 177.806 176.300 0.043 0.000 0.983 150 D CA 2.793 56.813 54.000 0.033 0.000 0.881 150 D CB -0.071 40.750 40.800 0.034 0.000 1.028 150 D HN 0.804 nan 8.370 nan 0.000 0.457 151 T N -2.924 111.742 114.554 0.188 0.000 3.176 151 T HA 0.105 4.606 4.350 0.252 0.000 0.259 151 T C 0.541 175.379 174.700 0.231 0.000 0.978 151 T CA -0.338 61.847 62.100 0.142 0.000 1.050 151 T CB 0.525 69.425 68.868 0.054 0.000 1.136 151 T HN -0.034 nan 8.240 nan 0.000 0.465 152 N N 0.619 119.430 118.700 0.184 0.000 2.540 152 N HA 0.383 5.274 4.740 0.252 0.000 0.275 152 N C 0.519 175.942 175.510 -0.145 0.000 1.053 152 N CA -0.414 52.663 53.050 0.046 0.000 0.876 152 N CB 1.611 40.105 38.487 0.012 0.000 1.284 152 N HN 0.073 nan 8.380 nan 0.000 0.518 153 L N 7.283 128.195 121.223 -0.519 0.000 1.991 153 L HA -0.089 4.402 4.340 0.252 0.000 0.221 153 L C -0.870 175.810 176.870 -0.318 0.000 1.079 153 L CA 2.389 56.717 54.840 -0.854 0.000 0.778 153 L CB -0.918 40.663 42.059 -0.796 0.000 0.893 153 L HN 0.581 nan 8.230 nan 0.000 0.437 154 P HA -0.133 nan 4.420 nan 0.000 0.216 154 P C 2.016 179.425 177.300 0.181 0.000 1.153 154 P CA 1.754 64.865 63.100 0.019 0.000 0.848 154 P CB -0.087 31.620 31.700 0.011 0.000 0.787 155 V N 1.542 121.505 119.914 0.082 0.000 2.295 155 V HA -0.206 4.065 4.120 0.252 0.000 0.246 155 V C 2.364 178.528 176.094 0.117 0.000 1.049 155 V CA 2.248 64.602 62.300 0.091 0.000 1.024 155 V CB -1.303 30.547 31.823 0.044 0.000 0.648 155 V HN 0.080 nan 8.190 nan 0.000 0.447 156 D N -0.137 120.305 120.400 0.070 0.000 2.144 156 D HA -0.148 4.643 4.640 0.252 0.000 0.199 156 D C 2.021 178.413 176.300 0.154 0.000 0.984 156 D CA 1.192 55.252 54.000 0.100 0.000 0.834 156 D CB -0.152 40.694 40.800 0.078 0.000 0.955 156 D HN 0.359 nan 8.370 nan 0.000 0.465 157 L N 0.913 122.213 121.223 0.130 0.000 2.083 157 L HA -0.098 4.393 4.340 0.252 0.000 0.209 157 L C 2.213 179.244 176.870 0.268 0.000 1.083 157 L CA 1.222 56.170 54.840 0.179 0.000 0.752 157 L CB -0.499 41.660 42.059 0.166 0.000 0.899 157 L HN -0.018 nan 8.230 nan 0.000 0.433 158 L N -1.152 120.258 121.223 0.312 0.000 2.083 158 L HA -0.253 4.238 4.340 0.252 0.000 0.209 158 L C 2.689 179.758 176.870 0.332 0.000 1.083 158 L CA 1.448 56.482 54.840 0.324 0.000 0.752 158 L CB -0.905 41.260 42.059 0.178 0.000 0.899 158 L HN 0.482 nan 8.230 nan 0.000 0.433 159 H N -0.018 119.156 119.070 0.172 0.000 2.353 159 H HA -0.175 4.532 4.556 0.252 0.000 0.300 159 H C 2.311 177.743 175.328 0.174 0.000 1.090 159 H CA 1.634 57.770 56.048 0.146 0.000 1.327 159 H CB 0.229 30.046 29.762 0.093 0.000 1.383 159 H HN 0.179 nan 8.280 nan 0.000 0.508 160 M N 0.493 120.270 119.600 0.294 0.000 2.067 160 M HA -0.132 4.500 4.480 0.252 0.000 0.260 160 M C 2.756 179.161 176.300 0.175 0.000 1.069 160 M CA 1.275 56.706 55.300 0.218 0.000 1.117 160 M CB -1.292 31.414 32.600 0.176 0.000 1.334 160 M HN 0.284 nan 8.290 nan 0.000 0.407 161 V N -2.400 117.613 119.914 0.165 0.000 2.490 161 V HA -0.238 4.033 4.120 0.252 0.000 0.250 161 V C 1.942 178.097 176.094 0.101 0.000 1.061 161 V CA 1.530 63.884 62.300 0.091 0.000 1.064 161 V CB -1.558 30.222 31.823 -0.071 0.000 0.670 161 V HN 0.314 nan 8.190 nan 0.000 0.461 162 Y N 0.843 121.198 120.300 0.091 0.000 2.544 162 Y HA 0.501 5.202 4.550 0.252 0.000 0.286 162 Y C 2.554 178.447 175.900 -0.011 0.000 1.141 162 Y CA 0.793 58.920 58.100 0.046 0.000 1.299 162 Y CB -0.135 38.318 38.460 -0.011 0.000 1.030 162 Y HN 0.342 nan 8.280 nan 0.000 0.543 163 A N -0.312 122.571 122.820 0.104 0.000 2.238 163 A HA 0.333 4.804 4.320 0.252 0.000 0.210 163 A C 1.551 179.169 177.584 0.056 0.000 1.179 163 A CA 0.568 52.632 52.037 0.044 0.000 0.827 163 A CB -0.688 18.332 19.000 0.033 0.000 0.856 163 A HN 0.275 nan 8.150 nan 0.000 0.488 164 G N -0.486 108.364 108.800 0.084 0.000 2.547 164 G HA2 0.401 4.512 3.960 0.252 0.000 0.291 164 G HA3 0.401 4.512 3.960 0.252 0.000 0.291 164 G C 0.810 175.653 174.900 -0.094 0.000 1.211 164 G CA -0.096 45.035 45.100 0.051 0.000 0.950 164 G HN 0.509 nan 8.290 nan 0.000 0.504 165 R N -0.160 120.240 120.500 -0.166 0.000 2.171 165 R HA -0.084 4.407 4.340 0.252 0.000 0.226 165 R C 2.336 178.367 176.300 -0.448 0.000 1.113 165 R CA 1.572 57.519 56.100 -0.256 0.000 0.887 165 R CB -1.229 28.937 30.300 -0.223 0.000 0.830 165 R HN 0.525 nan 8.270 nan 0.000 0.432 166 G N -0.133 108.124 108.800 -0.905 0.000 2.657 166 G HA2 -0.092 4.019 3.960 0.252 0.000 0.210 166 G HA3 -0.092 4.019 3.960 0.252 0.000 0.210 166 G C 1.060 175.544 174.900 -0.693 0.000 1.145 166 G CA 0.513 44.989 45.100 -1.041 0.000 0.776 166 G HN 0.613 nan 8.290 nan 0.000 0.540 167 A N -0.896 121.657 122.820 -0.445 0.000 2.307 167 A HA 0.542 5.013 4.320 0.252 0.000 0.218 167 A C 0.937 178.468 177.584 -0.087 0.000 1.228 167 A CA 0.895 52.832 52.037 -0.167 0.000 0.857 167 A CB 0.217 19.168 19.000 -0.082 0.000 0.897 167 A HN 0.353 nan 8.150 nan 0.000 0.495 168 T N -3.114 111.370 114.554 -0.116 0.000 2.853 168 T HA 0.558 5.059 4.350 0.252 0.000 0.311 168 T C 0.344 175.003 174.700 -0.068 0.000 1.307 168 T CA 0.771 62.834 62.100 -0.060 0.000 1.019 168 T CB 0.940 69.784 68.868 -0.040 0.000 1.264 168 T HN 1.863 nan 8.240 nan 0.000 0.497 169 G N 2.264 111.040 108.800 -0.040 0.000 2.596 169 G HA2 -0.241 3.870 3.960 0.252 0.000 0.258 169 G HA3 -0.241 3.870 3.960 0.252 0.000 0.258 169 G C 0.955 175.835 174.900 -0.033 0.000 1.207 169 G CA 0.876 45.953 45.100 -0.037 0.000 0.954 169 G HN 2.000 nan 8.290 nan 0.000 0.551 170 S N -0.379 115.297 115.700 -0.040 0.000 2.634 170 S HA 0.622 5.243 4.470 0.252 0.000 0.221 170 S C 0.628 175.204 174.600 -0.040 0.000 0.952 170 S CA 1.223 59.404 58.200 -0.031 0.000 0.930 170 S CB 0.451 63.634 63.200 -0.029 0.000 0.780 170 S HN 1.602 nan 8.310 nan 0.000 0.498 171 S N -0.288 115.375 115.700 -0.061 0.000 2.536 171 S HA 0.824 5.446 4.470 0.252 0.000 0.298 171 S C -0.238 174.320 174.600 -0.070 0.000 1.083 171 S CA -0.287 57.865 58.200 -0.080 0.000 0.995 171 S CB 1.444 64.552 63.200 -0.153 0.000 1.058 171 S HN 0.671 nan 8.310 nan 0.000 0.488 172 G N 1.131 109.907 108.800 -0.040 0.000 2.690 172 G HA2 0.594 4.706 3.960 0.252 0.000 0.291 172 G HA3 0.594 4.706 3.960 0.252 0.000 0.291 172 G C -1.674 173.219 174.900 -0.011 0.000 1.403 172 G CA -0.508 44.579 45.100 -0.022 0.000 0.864 172 G HN 0.754 nan 8.290 nan 0.000 0.480 173 V N 0.916 120.775 119.914 -0.092 0.000 2.383 173 V HA 0.584 4.856 4.120 0.252 0.000 0.275 173 V C 0.547 176.437 176.094 -0.340 0.000 1.036 173 V CA -0.528 61.604 62.300 -0.279 0.000 0.889 173 V CB 0.702 32.164 31.823 -0.601 0.000 0.985 173 V HN 0.878 nan 8.190 nan 0.000 0.459 174 V N 1.826 121.475 119.914 -0.442 0.000 3.019 174 V HA 0.689 4.960 4.120 0.252 0.000 0.317 174 V C -0.400 175.342 176.094 -0.588 0.000 1.094 174 V CA -0.506 61.622 62.300 -0.287 0.000 1.000 174 V CB 2.100 33.888 31.823 -0.060 0.000 1.060 174 V HN 0.573 nan 8.190 nan 0.000 0.443 175 F N 0.720 120.719 119.950 0.082 0.000 2.838 175 F HA 0.780 5.458 4.527 0.252 0.000 0.329 175 F C 1.009 176.956 175.800 0.246 0.000 1.116 175 F CA 0.201 58.266 58.000 0.108 0.000 1.155 175 F CB 0.763 39.715 39.000 -0.081 0.000 1.106 175 F HN 1.241 nan 8.300 nan 0.000 0.538 176 G N 0.474 109.478 108.800 0.339 0.000 2.515 176 G HA2 -0.062 4.049 3.960 0.252 0.000 0.686 176 G HA3 -0.062 4.049 3.960 0.252 0.000 0.686 176 G C 0.599 175.663 174.900 0.273 0.000 1.274 176 G CA -0.336 44.938 45.100 0.290 0.000 0.874 176 G HN 0.195 nan 8.290 nan 0.000 0.631 177 T N -2.903 111.749 114.554 0.163 0.000 2.788 177 T HA -0.155 4.346 4.350 0.252 0.000 0.268 177 T C 1.891 176.647 174.700 0.094 0.000 1.044 177 T CA 2.277 64.440 62.100 0.104 0.000 1.139 177 T CB -0.221 68.675 68.868 0.047 0.000 0.867 177 T HN 0.964 nan 8.240 nan 0.000 0.454 178 W N 1.167 122.393 121.300 -0.124 0.000 2.333 178 W HA -0.099 4.712 4.660 0.252 0.000 0.316 178 W C 1.942 178.414 176.519 -0.079 0.000 1.215 178 W CA 0.987 58.183 57.345 -0.248 0.000 1.278 178 W CB -0.681 28.345 29.460 -0.724 0.000 1.154 178 W HN 0.238 nan 8.180 nan 0.000 0.486 179 Y N 0.435 120.879 120.300 0.239 0.000 2.274 179 Y HA -0.223 4.478 4.550 0.252 0.000 0.290 179 Y C 2.706 178.634 175.900 0.046 0.000 1.145 179 Y CA 2.149 60.356 58.100 0.178 0.000 1.203 179 Y CB -0.588 38.106 38.460 0.389 0.000 0.984 179 Y HN -0.137 nan 8.280 nan 0.000 0.533 180 R N -0.780 119.823 120.500 0.172 0.000 2.081 180 R HA -0.135 4.356 4.340 0.252 0.000 0.235 180 R C 2.088 178.332 176.300 -0.093 0.000 1.131 180 R CA 1.879 58.010 56.100 0.052 0.000 0.960 180 R CB -1.069 29.265 30.300 0.057 0.000 0.856 180 R HN 0.280 nan 8.270 nan 0.000 0.436 181 T N 1.894 116.354 114.554 -0.156 0.000 2.746 181 T HA -0.073 4.428 4.350 0.252 0.000 0.267 181 T C 1.930 176.462 174.700 -0.281 0.000 1.039 181 T CA 0.984 62.950 62.100 -0.222 0.000 1.142 181 T CB -0.064 68.647 68.868 -0.261 0.000 0.866 181 T HN 0.053 nan 8.240 nan 0.000 0.444 182 I N 1.347 121.684 120.570 -0.388 0.000 2.252 182 I HA -0.126 4.195 4.170 0.252 0.000 0.245 182 I C 2.571 178.590 176.117 -0.163 0.000 1.102 182 I CA 1.310 62.435 61.300 -0.293 0.000 1.385 182 I CB -1.317 36.451 38.000 -0.386 0.000 1.064 182 I HN 0.361 nan 8.210 nan 0.000 0.414 183 Q N 0.833 120.444 119.800 -0.316 0.000 2.050 183 Q HA -0.218 4.273 4.340 0.252 0.000 0.202 183 Q C 1.811 177.479 176.000 -0.554 0.000 0.980 183 Q CA 1.758 57.045 55.803 -0.860 0.000 0.840 183 Q CB 0.120 28.290 28.738 -0.948 0.000 0.898 183 Q HN 0.405 nan 8.270 nan 0.000 0.424 184 D N 0.010 120.197 120.400 -0.355 0.000 2.104 184 D HA -0.192 4.600 4.640 0.252 0.000 0.194 184 D C 1.977 178.135 176.300 -0.236 0.000 0.994 184 D CA 1.201 55.032 54.000 -0.282 0.000 0.830 184 D CB -0.202 40.486 40.800 -0.186 0.000 0.959 184 D HN 0.112 nan 8.370 nan 0.000 0.452 185 R N 0.429 120.818 120.500 -0.185 0.000 2.096 185 R HA -0.054 4.437 4.340 0.252 0.000 0.235 185 R C 2.132 178.396 176.300 -0.060 0.000 1.127 185 R CA 1.454 57.487 56.100 -0.113 0.000 0.968 185 R CB -0.726 29.522 30.300 -0.087 0.000 0.861 185 R HN 0.063 nan 8.270 nan 0.000 0.440 186 T N 0.439 114.952 114.554 -0.070 0.000 2.777 186 T HA -0.052 4.449 4.350 0.252 0.000 0.266 186 T C 1.758 176.452 174.700 -0.010 0.000 1.040 186 T CA 1.546 63.682 62.100 0.060 0.000 1.141 186 T CB -0.145 68.782 68.868 0.098 0.000 0.868 186 T HN 0.159 nan 8.240 nan 0.000 0.444 187 I N 1.020 121.439 120.570 -0.252 0.000 2.202 187 I HA -0.165 4.156 4.170 0.252 0.000 0.242 187 I C 2.706 178.730 176.117 -0.155 0.000 1.091 187 I CA 1.121 62.241 61.300 -0.299 0.000 1.368 187 I CB -0.564 37.117 38.000 -0.531 0.000 1.058 187 I HN 0.237 nan 8.210 nan 0.000 0.410 188 T N -0.036 114.427 114.554 -0.152 0.000 2.737 188 T HA -0.149 4.352 4.350 0.252 0.000 0.265 188 T C 1.390 176.004 174.700 -0.144 0.000 1.038 188 T CA 1.454 63.478 62.100 -0.128 0.000 1.144 188 T CB -0.218 68.578 68.868 -0.120 0.000 0.866 188 T HN 0.281 nan 8.240 nan 0.000 0.434 189 D N -0.090 120.214 120.400 -0.160 0.000 2.323 189 D HA 0.099 4.890 4.640 0.252 0.000 0.209 189 D C -0.163 175.701 176.300 -0.727 0.000 0.973 189 D CA 0.564 54.331 54.000 -0.388 0.000 0.874 189 D CB 0.099 40.678 40.800 -0.368 0.000 0.930 189 D HN 0.395 nan 8.370 nan 0.000 0.521 190 F N -0.621 119.312 119.950 -0.028 0.000 2.708 190 F HA 0.270 4.949 4.527 0.252 0.000 0.344 190 F C -1.903 173.893 175.800 -0.007 0.000 1.447 190 F CA -1.723 56.274 58.000 -0.004 0.000 1.140 190 F CB 1.933 40.945 39.000 0.020 0.000 1.657 190 F HN -0.233 nan 8.300 nan 0.000 0.598 191 P HA -0.205 nan 4.420 nan 0.000 0.217 191 P C 1.799 179.154 177.300 0.092 0.000 1.148 191 P CA 1.518 64.643 63.100 0.042 0.000 0.834 191 P CB 0.232 31.933 31.700 0.002 0.000 0.783 192 L N -1.103 120.190 121.223 0.118 0.000 2.353 192 L HA -0.135 4.357 4.340 0.252 0.000 0.220 192 L C 2.271 179.224 176.870 0.137 0.000 1.133 192 L CA 1.914 56.822 54.840 0.114 0.000 0.798 192 L CB -1.593 40.533 42.059 0.111 0.000 0.922 192 L HN 0.192 nan 8.230 nan 0.000 0.445 193 T N -4.324 110.339 114.554 0.182 0.000 2.962 193 T HA -0.160 4.341 4.350 0.252 0.000 0.270 193 T C 1.845 176.726 174.700 0.301 0.000 1.088 193 T CA 1.326 63.562 62.100 0.227 0.000 1.127 193 T CB -0.730 68.307 68.868 0.281 0.000 0.883 193 T HN 0.483 nan 8.240 nan 0.000 0.493 194 T N 0.141 114.865 114.554 0.284 0.000 2.977 194 T HA -0.009 4.492 4.350 0.252 0.000 0.271 194 T C 1.872 176.664 174.700 0.153 0.000 1.105 194 T CA 0.447 62.737 62.100 0.316 0.000 1.116 194 T CB -0.462 68.539 68.868 0.221 0.000 0.878 194 T HN 0.473 nan 8.240 nan 0.000 0.509 195 R N 0.506 121.071 120.500 0.109 0.000 2.310 195 R HA 0.287 4.779 4.340 0.252 0.000 0.202 195 R C 1.456 177.774 176.300 0.031 0.000 0.933 195 R CA 0.442 56.576 56.100 0.057 0.000 1.054 195 R CB 0.278 30.608 30.300 0.050 0.000 0.985 195 R HN 0.346 nan 8.270 nan 0.000 0.489 196 S N -0.589 115.132 115.700 0.036 0.000 2.632 196 S HA 0.344 4.965 4.470 0.252 0.000 0.237 196 S C 0.003 174.565 174.600 -0.064 0.000 1.037 196 S CA -0.255 57.944 58.200 -0.000 0.000 1.009 196 S CB 1.457 64.672 63.200 0.026 0.000 0.974 196 S HN 0.319 nan 8.310 nan 0.000 0.544 197 A N 1.203 123.941 122.820 -0.137 0.000 2.566 197 A HA 0.670 5.141 4.320 0.252 0.000 0.292 197 A C -1.998 175.262 177.584 -0.539 0.000 1.112 197 A CA -0.574 51.232 52.037 -0.386 0.000 0.707 197 A CB 1.197 19.847 19.000 -0.584 0.000 1.302 197 A HN 0.060 nan 8.150 nan 0.000 0.409 198 D N 0.339 120.398 120.400 -0.569 0.000 2.443 198 D HA 0.509 5.300 4.640 0.252 0.000 0.221 198 D C -0.926 175.106 176.300 -0.445 0.000 1.097 198 D CA -0.145 53.627 54.000 -0.380 0.000 0.865 198 D CB -0.090 40.597 40.800 -0.189 0.000 1.034 198 D HN 0.279 nan 8.370 nan 0.000 0.511 199 F N 2.327 122.279 119.950 0.003 0.000 2.750 199 F HA 0.334 5.012 4.527 0.252 0.000 0.297 199 F C 1.160 176.960 175.800 -0.001 0.000 1.138 199 F CA -0.796 57.199 58.000 -0.008 0.000 1.346 199 F CB 0.224 39.202 39.000 -0.037 0.000 0.965 199 F HN -0.044 nan 8.300 nan 0.000 0.514 200 R N 0.667 121.235 120.500 0.113 0.000 2.738 200 R HA 0.053 4.545 4.340 0.252 0.000 0.268 200 R C 0.530 176.876 176.300 0.076 0.000 1.062 200 R CA 0.157 56.305 56.100 0.080 0.000 1.158 200 R CB 0.077 30.402 30.300 0.043 0.000 1.046 200 R HN 0.250 nan 8.270 nan 0.000 0.493 201 D N 0.224 120.658 120.400 0.056 0.000 3.039 201 D HA -0.194 4.597 4.640 0.252 0.000 0.222 201 D C 0.571 176.903 176.300 0.055 0.000 1.179 201 D CA 1.540 55.569 54.000 0.047 0.000 0.880 201 D CB -1.130 39.695 40.800 0.042 0.000 1.115 201 D HN 1.031 nan 8.370 nan 0.000 0.416 202 G N 0.822 109.663 108.800 0.067 0.000 2.283 202 G HA2 -0.384 3.727 3.960 0.252 0.000 0.280 202 G HA3 -0.384 3.727 3.960 0.252 0.000 0.280 202 G C 0.436 175.386 174.900 0.084 0.000 1.029 202 G CA 1.074 46.212 45.100 0.062 0.000 0.840 202 G HN 0.783 nan 8.290 nan 0.000 0.505 203 R N -1.391 119.179 120.500 0.116 0.000 2.553 203 R HA 0.769 5.260 4.340 0.252 0.000 0.263 203 R C 0.423 176.845 176.300 0.205 0.000 1.066 203 R CA -1.147 55.037 56.100 0.140 0.000 1.135 203 R CB 0.701 31.079 30.300 0.130 0.000 1.148 203 R HN 0.065 nan 8.270 nan 0.000 0.558 204 M N 1.831 121.587 119.600 0.260 0.000 2.146 204 M HA 0.093 4.724 4.480 0.252 0.000 0.352 204 M C 0.130 176.669 176.300 0.399 0.000 1.343 204 M CA 0.042 55.559 55.300 0.361 0.000 1.115 204 M CB 1.075 33.983 32.600 0.513 0.000 1.657 204 M HN 0.767 nan 8.290 nan 0.000 0.471 205 S N 2.772 118.652 115.700 0.299 0.000 2.548 205 S HA 0.129 4.751 4.470 0.252 0.000 0.277 205 S C 1.141 175.743 174.600 0.003 0.000 1.315 205 S CA -0.404 57.849 58.200 0.089 0.000 1.050 205 S CB 0.833 63.932 63.200 -0.168 0.000 0.918 205 S HN 0.825 nan 8.310 nan 0.000 0.497 206 K N 3.079 123.237 120.400 -0.403 0.000 2.097 206 K HA -0.082 4.389 4.320 0.252 0.000 0.205 206 K C 1.644 178.027 176.600 -0.363 0.000 1.050 206 K CA 1.821 57.643 56.287 -0.774 0.000 0.938 206 K CB -0.601 31.077 32.500 -1.369 0.000 0.718 206 K HN 0.734 nan 8.250 nan 0.000 0.442 207 T N 0.881 115.282 114.554 -0.256 0.000 2.821 207 T HA -0.133 4.368 4.350 0.252 0.000 0.267 207 T C 1.336 175.991 174.700 -0.076 0.000 1.046 207 T CA 1.282 63.288 62.100 -0.157 0.000 1.139 207 T CB -0.346 68.435 68.868 -0.145 0.000 0.871 207 T HN 0.316 nan 8.240 nan 0.000 0.454 208 F N 1.557 121.431 119.950 -0.127 0.000 2.075 208 F HA -0.022 4.657 4.527 0.253 0.000 0.297 208 F C 2.204 177.982 175.800 -0.036 0.000 1.113 208 F CA 1.171 59.172 58.000 0.001 0.000 1.218 208 F CB -0.419 38.681 39.000 0.167 0.000 0.984 208 F HN -0.009 nan 8.300 nan 0.000 0.472 209 M N 0.412 119.841 119.600 -0.285 0.000 2.279 209 M HA -0.149 4.482 4.480 0.252 0.000 0.264 209 M C 2.001 178.072 176.300 -0.381 0.000 1.062 209 M CA 1.883 56.892 55.300 -0.486 0.000 1.099 209 M CB -0.763 31.461 32.600 -0.627 0.000 1.394 209 M HN 0.166 nan 8.290 nan 0.000 0.426 210 T N -0.125 114.266 114.554 -0.272 0.000 2.737 210 T HA -0.056 4.446 4.350 0.252 0.000 0.265 210 T C 1.814 176.422 174.700 -0.152 0.000 1.038 210 T CA 1.509 63.509 62.100 -0.166 0.000 1.144 210 T CB -0.536 68.257 68.868 -0.124 0.000 0.866 210 T HN 0.505 nan 8.240 nan 0.000 0.434 211 A N 1.002 123.709 122.820 -0.188 0.000 1.933 211 A HA 0.034 4.505 4.320 0.252 0.000 0.218 211 A C 2.290 179.761 177.584 -0.189 0.000 1.175 211 A CA 1.180 53.120 52.037 -0.161 0.000 0.628 211 A CB -0.848 18.068 19.000 -0.140 0.000 0.814 211 A HN 0.481 nan 8.150 nan 0.000 0.444 212 L N -0.366 120.660 121.223 -0.329 0.000 2.056 212 L HA -0.121 4.370 4.340 0.252 0.000 0.207 212 L C 2.395 179.239 176.870 -0.044 0.000 1.078 212 L CA 1.310 56.004 54.840 -0.244 0.000 0.749 212 L CB -0.162 41.648 42.059 -0.415 0.000 0.901 212 L HN 0.217 nan 8.230 nan 0.000 0.433 213 V N 0.162 120.064 119.914 -0.020 0.000 2.407 213 V HA -0.303 3.968 4.120 0.252 0.000 0.248 213 V C 2.406 178.509 176.094 0.015 0.000 1.055 213 V CA 1.737 64.078 62.300 0.067 0.000 1.049 213 V CB -0.420 31.477 31.823 0.124 0.000 0.662 213 V HN 0.405 nan 8.190 nan 0.000 0.455 214 L N -0.375 120.837 121.223 -0.019 0.000 2.083 214 L HA -0.147 4.344 4.340 0.252 0.000 0.209 214 L C 2.581 179.447 176.870 -0.007 0.000 1.083 214 L CA 1.520 56.349 54.840 -0.019 0.000 0.752 214 L CB -0.578 41.461 42.059 -0.034 0.000 0.899 214 L HN 0.297 nan 8.230 nan 0.000 0.433 215 S N -0.080 115.614 115.700 -0.010 0.000 2.387 215 S HA -0.064 4.557 4.470 0.252 0.000 0.226 215 S C 1.975 176.587 174.600 0.019 0.000 1.026 215 S CA 0.949 59.158 58.200 0.015 0.000 0.972 215 S CB -0.164 63.038 63.200 0.005 0.000 0.814 215 S HN 0.276 nan 8.310 nan 0.000 0.477 216 L N 1.355 122.587 121.223 0.015 0.000 2.046 216 L HA -0.158 4.333 4.340 0.252 0.000 0.208 216 L C 2.667 179.492 176.870 -0.074 0.000 1.077 216 L CA 1.239 56.072 54.840 -0.012 0.000 0.747 216 L CB -0.540 41.537 42.059 0.030 0.000 0.896 216 L HN 0.351 nan 8.230 nan 0.000 0.432 217 Q N -0.453 119.317 119.800 -0.051 0.000 2.226 217 Q HA -0.151 4.341 4.340 0.252 0.000 0.204 217 Q C 2.236 178.196 176.000 -0.067 0.000 0.975 217 Q CA 1.342 57.099 55.803 -0.077 0.000 0.866 217 Q CB -0.153 28.549 28.738 -0.060 0.000 0.915 217 Q HN 0.555 nan 8.270 nan 0.000 0.440 218 A N -0.174 122.646 122.820 -0.001 0.000 2.123 218 A HA -0.076 4.395 4.320 0.252 0.000 0.214 218 A C 2.164 179.828 177.584 0.133 0.000 1.152 218 A CA 0.263 52.362 52.037 0.102 0.000 0.728 218 A CB -0.556 18.562 19.000 0.197 0.000 0.814 218 A HN 0.432 nan 8.150 nan 0.000 0.464 219 C N -0.936 118.326 119.300 -0.064 0.000 2.375 219 C HA -0.164 4.447 4.460 0.252 0.000 0.274 219 C C 2.586 177.396 174.990 -0.300 0.000 1.190 219 C CA 1.359 60.229 59.018 -0.247 0.000 1.775 219 C CB -1.282 26.115 27.740 -0.573 0.000 2.067 219 C HN 0.686 nan 8.230 nan 0.000 0.463 220 G N -0.578 108.034 108.800 -0.313 0.000 3.371 220 G HA2 0.170 4.281 3.960 0.252 0.000 0.248 220 G HA3 0.170 4.281 3.960 0.252 0.000 0.248 220 G C 0.499 175.316 174.900 -0.139 0.000 1.161 220 G CA -0.230 44.755 45.100 -0.192 0.000 0.796 220 G HN 0.455 nan 8.290 nan 0.000 0.539 221 R N 0.000 120.413 120.500 -0.145 0.000 2.410 221 R HA 0.346 4.837 4.340 0.252 0.000 0.288 221 R C -1.109 175.003 176.300 -0.312 0.000 1.051 221 R CA -0.668 55.243 56.100 -0.314 0.000 1.021 221 R CB 1.516 31.456 30.300 -0.600 0.000 1.032 221 R HN 0.018 nan 8.270 nan 0.000 0.481 222 L N 3.834 124.854 121.223 -0.338 0.000 2.283 222 L HA 0.228 4.719 4.340 0.252 0.000 0.281 222 L C -0.047 176.667 176.870 -0.261 0.000 1.033 222 L CA 0.083 54.826 54.840 -0.161 0.000 0.848 222 L CB 0.743 42.778 42.059 -0.040 0.000 1.226 222 L HN 0.643 nan 8.230 nan 0.000 0.429 223 Y N 1.915 122.212 120.300 -0.006 0.000 2.343 223 Y HA 0.134 4.835 4.550 0.253 0.000 0.294 223 Y C 1.040 176.930 175.900 -0.016 0.000 1.122 223 Y CA 0.121 58.191 58.100 -0.051 0.000 1.173 223 Y CB 0.210 38.597 38.460 -0.121 0.000 1.077 223 Y HN 0.163 nan 8.280 nan 0.000 0.542 224 V N 0.653 120.678 119.914 0.186 0.000 2.649 224 V HA 0.572 4.843 4.120 0.252 0.000 0.292 224 V C 0.417 176.554 176.094 0.072 0.000 1.055 224 V CA -0.148 62.223 62.300 0.117 0.000 1.023 224 V CB 0.342 32.245 31.823 0.132 0.000 0.992 224 V HN 0.509 nan 8.190 nan 0.000 0.480 225 G N 3.403 112.223 108.800 0.034 0.000 2.906 225 G HA2 -0.073 4.038 3.960 0.252 0.000 0.686 225 G HA3 -0.073 4.038 3.960 0.252 0.000 0.686 225 G C -0.889 173.984 174.900 -0.044 0.000 1.170 225 G CA -0.466 44.636 45.100 0.003 0.000 0.775 225 G HN 0.903 nan 8.290 nan 0.000 0.630 226 Q N 1.785 121.543 119.800 -0.069 0.000 2.296 226 Q HA 0.673 5.164 4.340 0.252 0.000 0.257 226 Q C 0.238 176.102 176.000 -0.228 0.000 0.942 226 Q CA -0.209 55.504 55.803 -0.150 0.000 0.939 226 Q CB 0.607 29.276 28.738 -0.114 0.000 1.198 226 Q HN 0.625 nan 8.270 nan 0.000 0.429 227 R N 1.964 122.242 120.500 -0.370 0.000 2.764 227 R HA 0.312 4.803 4.340 0.252 0.000 0.270 227 R C -0.723 175.165 176.300 -0.686 0.000 1.014 227 R CA -0.617 55.254 56.100 -0.381 0.000 0.904 227 R CB 1.360 31.580 30.300 -0.134 0.000 1.236 227 R HN 0.742 nan 8.270 nan 0.000 0.466 228 H N -0.575 118.378 119.070 -0.195 0.000 2.923 228 H HA 0.289 4.990 4.556 0.242 0.000 0.268 228 H C -1.106 173.826 175.328 -0.660 0.000 1.148 228 H CA 0.096 55.868 56.048 -0.459 0.000 1.146 228 H CB 0.645 29.981 29.762 -0.710 0.000 1.607 228 H HN 0.282 nan 8.280 nan 0.000 0.566 229 Y N 0.129 120.417 120.300 -0.020 0.000 2.534 229 Y HA 0.378 5.077 4.550 0.249 0.000 0.345 229 Y C 0.034 175.926 175.900 -0.013 0.000 1.031 229 Y CA -1.437 56.656 58.100 -0.012 0.000 1.022 229 Y CB 1.753 40.208 38.460 -0.007 0.000 1.292 229 Y HN -0.017 nan 8.280 nan 0.000 0.459 230 S N 0.440 116.237 115.700 0.161 0.000 2.632 230 S HA 0.626 5.247 4.470 0.252 0.000 0.271 230 S C 1.040 175.736 174.600 0.161 0.000 1.260 230 S CA -0.204 58.078 58.200 0.136 0.000 1.010 230 S CB 1.634 64.937 63.200 0.171 0.000 0.965 230 S HN 0.914 nan 8.310 nan 0.000 0.534 231 A N 1.131 124.041 122.820 0.151 0.000 1.972 231 A HA 0.021 4.492 4.320 0.252 0.000 0.219 231 A C 1.720 179.423 177.584 0.198 0.000 1.169 231 A CA 1.324 53.452 52.037 0.151 0.000 0.635 231 A CB -1.054 18.037 19.000 0.152 0.000 0.810 231 A HN 0.931 nan 8.150 nan 0.000 0.446 232 F N 1.076 121.087 119.950 0.102 0.000 2.146 232 F HA -0.114 4.565 4.527 0.253 0.000 0.298 232 F C 2.106 178.005 175.800 0.166 0.000 1.096 232 F CA 2.018 60.095 58.000 0.128 0.000 1.275 232 F CB -0.402 38.679 39.000 0.136 0.000 1.008 232 F HN 0.380 nan 8.300 nan 0.000 0.480 233 E N -0.676 119.548 120.200 0.040 0.000 2.072 233 E HA -0.219 4.282 4.350 0.252 0.000 0.191 233 E C 2.403 179.000 176.600 -0.005 0.000 0.985 233 E CA 1.544 57.916 56.400 -0.046 0.000 0.801 233 E CB -0.553 29.102 29.700 -0.075 0.000 0.750 233 E HN 0.414 nan 8.360 nan 0.000 0.452 234 C N 0.871 120.179 119.300 0.012 0.000 2.429 234 C HA -0.111 4.500 4.460 0.252 0.000 0.277 234 C C 2.937 177.910 174.990 -0.028 0.000 1.262 234 C CA 0.837 59.845 59.018 -0.017 0.000 1.733 234 C CB -0.999 26.736 27.740 -0.009 0.000 2.010 234 C HN 0.523 nan 8.230 nan 0.000 0.483 235 A N 0.234 123.040 122.820 -0.023 0.000 1.933 235 A HA -0.106 4.365 4.320 0.252 0.000 0.218 235 A C 2.287 179.820 177.584 -0.084 0.000 1.175 235 A CA 2.148 54.171 52.037 -0.024 0.000 0.628 235 A CB -0.700 18.323 19.000 0.038 0.000 0.814 235 A HN 0.382 nan 8.150 nan 0.000 0.444 236 V N 0.109 119.910 119.914 -0.187 0.000 2.358 236 V HA -0.233 4.038 4.120 0.252 0.000 0.246 236 V C 2.545 178.540 176.094 -0.165 0.000 1.047 236 V CA 1.886 64.040 62.300 -0.244 0.000 1.035 236 V CB -0.714 30.826 31.823 -0.472 0.000 0.658 236 V HN 0.574 nan 8.190 nan 0.000 0.452 237 L N -1.027 120.148 121.223 -0.079 0.000 2.083 237 L HA -0.197 4.294 4.340 0.252 0.000 0.209 237 L C 2.606 179.469 176.870 -0.012 0.000 1.083 237 L CA 1.326 56.140 54.840 -0.043 0.000 0.752 237 L CB -0.760 41.306 42.059 0.011 0.000 0.899 237 L HN 0.383 nan 8.230 nan 0.000 0.433 238 C N -0.199 119.080 119.300 -0.036 0.000 2.446 238 C HA -0.106 4.505 4.460 0.252 0.000 0.277 238 C C 2.765 177.711 174.990 -0.074 0.000 1.275 238 C CA 0.366 59.362 59.018 -0.035 0.000 1.727 238 C CB -0.675 27.051 27.740 -0.023 0.000 2.010 238 C HN 0.425 nan 8.230 nan 0.000 0.486 239 L N -0.290 120.879 121.223 -0.089 0.000 2.046 239 L HA -0.181 4.310 4.340 0.252 0.000 0.208 239 L C 2.546 179.190 176.870 -0.377 0.000 1.077 239 L CA 1.804 56.570 54.840 -0.123 0.000 0.747 239 L CB -0.836 41.208 42.059 -0.025 0.000 0.896 239 L HN 0.425 nan 8.230 nan 0.000 0.432 240 Y N 0.825 120.738 120.300 -0.645 0.000 2.097 240 Y HA -0.266 4.433 4.550 0.249 0.000 0.282 240 Y C 2.283 177.929 175.900 -0.423 0.000 1.152 240 Y CA 1.580 59.111 58.100 -0.947 0.000 1.136 240 Y CB -0.455 37.596 38.460 -0.682 0.000 0.975 240 Y HN -0.020 nan 8.280 nan 0.000 0.498 241 L N -0.518 120.405 121.223 -0.500 0.000 2.046 241 L HA -0.210 4.281 4.340 0.252 0.000 0.208 241 L C 2.503 179.209 176.870 -0.273 0.000 1.077 241 L CA 1.274 55.861 54.840 -0.422 0.000 0.747 241 L CB -0.799 41.182 42.059 -0.130 0.000 0.896 241 L HN 0.356 nan 8.230 nan 0.000 0.432 242 L N -0.864 120.251 121.223 -0.180 0.000 2.012 242 L HA -0.283 4.208 4.340 0.252 0.000 0.210 242 L C 2.496 179.300 176.870 -0.110 0.000 1.073 242 L CA 1.811 56.586 54.840 -0.109 0.000 0.748 242 L CB -0.733 41.287 42.059 -0.065 0.000 0.891 242 L HN 0.172 nan 8.230 nan 0.000 0.431 243 Y N 0.304 120.445 120.300 -0.265 0.000 2.128 243 Y HA -0.290 4.410 4.550 0.250 0.000 0.284 243 Y C 2.925 178.743 175.900 -0.137 0.000 1.154 243 Y CA 2.331 60.335 58.100 -0.160 0.000 1.149 243 Y CB -0.301 38.050 38.460 -0.182 0.000 0.976 243 Y HN 0.194 nan 8.280 nan 0.000 0.505 244 R N 0.415 120.807 120.500 -0.181 0.000 2.091 244 R HA -0.199 4.292 4.340 0.252 0.000 0.238 244 R C 1.815 178.009 176.300 -0.176 0.000 1.136 244 R CA 2.118 58.088 56.100 -0.218 0.000 0.959 244 R CB -0.511 29.566 30.300 -0.371 0.000 0.856 244 R HN 0.573 nan 8.270 nan 0.000 0.437 245 N N -1.184 117.424 118.700 -0.152 0.000 2.396 245 N HA -0.096 4.795 4.740 0.252 0.000 0.180 245 N C 1.339 176.799 175.510 -0.084 0.000 1.028 245 N CA 1.436 54.434 53.050 -0.087 0.000 0.893 245 N CB 0.202 38.669 38.487 -0.033 0.000 0.967 245 N HN 0.438 nan 8.380 nan 0.000 0.440 246 T N -2.444 112.024 114.554 -0.143 0.000 3.156 246 T HA 0.025 4.526 4.350 0.252 0.000 0.236 246 T C 1.565 176.176 174.700 -0.149 0.000 0.978 246 T CA 0.246 62.258 62.100 -0.148 0.000 1.240 246 T CB -0.316 68.409 68.868 -0.239 0.000 0.951 246 T HN 0.080 nan 8.240 nan 0.000 0.420 247 H N 1.886 120.751 119.070 -0.341 0.000 2.663 247 H HA 0.475 5.182 4.556 0.251 0.000 0.319 247 H C 1.615 176.723 175.328 -0.368 0.000 1.063 247 H CA 1.470 57.273 56.048 -0.409 0.000 1.393 247 H CB -0.985 28.331 29.762 -0.744 0.000 1.550 247 H HN 0.561 nan 8.280 nan 0.000 0.689 256 A N 3.257 126.151 122.820 0.124 0.000 2.454 256 A HA 0.440 4.911 4.320 0.252 0.000 0.260 256 A C -2.149 175.531 177.584 0.159 0.000 1.106 256 A CA -0.773 51.367 52.037 0.171 0.000 0.780 256 A CB -0.272 18.824 19.000 0.159 0.000 1.044 256 A HN -0.133 nan 8.150 nan 0.000 0.498 257 P HA 0.137 nan 4.420 nan 0.000 0.265 257 P C 0.825 178.249 177.300 0.207 0.000 1.187 257 P CA 0.144 63.345 63.100 0.168 0.000 0.766 257 P CB 0.639 32.407 31.700 0.113 0.000 0.820 258 V N -0.561 119.451 119.914 0.164 0.000 3.473 258 V HA 0.194 4.465 4.120 0.252 0.000 0.253 258 V C 0.579 176.732 176.094 0.099 0.000 1.340 258 V CA 0.945 63.285 62.300 0.065 0.000 1.103 258 V CB -0.153 31.685 31.823 0.025 0.000 0.881 258 V HN 0.604 nan 8.190 nan 0.000 0.451 259 T N -3.838 110.848 114.554 0.221 0.000 2.942 259 T HA 0.557 5.058 4.350 0.252 0.000 0.289 259 T C 0.384 175.300 174.700 0.361 0.000 1.044 259 T CA -0.169 62.100 62.100 0.280 0.000 1.023 259 T CB 2.087 71.057 68.868 0.169 0.000 1.123 259 T HN 0.077 nan 8.240 nan 0.000 0.512 260 F N 1.771 121.858 119.950 0.229 0.000 2.216 260 F HA 0.123 4.802 4.527 0.253 0.000 0.300 260 F C 2.270 178.030 175.800 -0.067 0.000 1.085 260 F CA 2.080 60.091 58.000 0.018 0.000 1.326 260 F CB -0.806 38.222 39.000 0.046 0.000 1.027 260 F HN 0.792 nan 8.300 nan 0.000 0.497 261 G N -0.111 108.742 108.800 0.088 0.000 2.442 261 G HA2 -0.274 3.837 3.960 0.252 0.000 0.219 261 G HA3 -0.274 3.837 3.960 0.252 0.000 0.219 261 G C 1.451 176.282 174.900 -0.115 0.000 1.141 261 G CA 1.054 46.152 45.100 -0.004 0.000 0.763 261 G HN 0.337 nan 8.290 nan 0.000 0.554 262 D N 0.662 121.018 120.400 -0.073 0.000 2.104 262 D HA -0.089 4.703 4.640 0.252 0.000 0.194 262 D C 2.681 178.867 176.300 -0.190 0.000 0.994 262 D CA 0.614 54.564 54.000 -0.083 0.000 0.830 262 D CB -0.216 40.582 40.800 -0.002 0.000 0.959 262 D HN 0.302 nan 8.370 nan 0.000 0.452 263 L N 0.555 121.578 121.223 -0.332 0.000 2.042 263 L HA -0.166 4.326 4.340 0.252 0.000 0.210 263 L C 2.716 179.349 176.870 -0.395 0.000 1.076 263 L CA 0.714 55.318 54.840 -0.393 0.000 0.749 263 L CB -0.486 41.121 42.059 -0.754 0.000 0.893 263 L HN 0.043 nan 8.230 nan 0.000 0.432 264 L N -0.262 120.640 121.223 -0.535 0.000 2.042 264 L HA -0.162 4.329 4.340 0.252 0.000 0.210 264 L C 2.661 179.398 176.870 -0.222 0.000 1.076 264 L CA 1.440 56.055 54.840 -0.375 0.000 0.749 264 L CB -1.114 40.757 42.059 -0.314 0.000 0.893 264 L HN 0.348 nan 8.230 nan 0.000 0.432 265 G N -0.196 108.484 108.800 -0.201 0.000 2.448 265 G HA2 -0.219 3.893 3.960 0.252 0.000 0.219 265 G HA3 -0.219 3.893 3.960 0.252 0.000 0.219 265 G C 1.548 176.306 174.900 -0.236 0.000 1.127 265 G CA 0.276 45.280 45.100 -0.160 0.000 0.766 265 G HN 0.363 nan 8.290 nan 0.000 0.552 266 R N -0.464 119.815 120.500 -0.368 0.000 2.426 266 R HA 0.294 4.785 4.340 0.252 0.000 0.263 266 R C 1.601 177.353 176.300 -0.913 0.000 0.961 266 R CA -0.548 55.169 56.100 -0.638 0.000 1.086 266 R CB 0.014 29.840 30.300 -0.791 0.000 1.186 266 R HN 0.173 nan 8.270 nan 0.000 0.537 267 L N 2.628 123.557 121.223 -0.489 0.000 2.043 267 L HA -0.135 4.356 4.340 0.252 0.000 0.212 267 L C -0.754 175.965 176.870 -0.251 0.000 1.075 267 L CA 2.050 56.721 54.840 -0.283 0.000 0.752 267 L CB -0.806 41.194 42.059 -0.099 0.000 0.891 267 L HN 0.084 nan 8.230 nan 0.000 0.432 268 P HA -0.248 nan 4.420 nan 0.000 0.215 268 P C 1.433 178.622 177.300 -0.185 0.000 1.153 268 P CA 1.937 64.937 63.100 -0.166 0.000 0.853 268 P CB -0.316 31.298 31.700 -0.143 0.000 0.788 269 R N -0.711 119.598 120.500 -0.318 0.000 2.115 269 R HA -0.113 4.378 4.340 0.252 0.000 0.230 269 R C 2.388 178.588 176.300 -0.168 0.000 1.111 269 R CA 1.185 57.119 56.100 -0.276 0.000 0.976 269 R CB -1.545 28.518 30.300 -0.395 0.000 0.870 269 R HN 0.228 nan 8.270 nan 0.000 0.445 270 Y N 1.293 121.438 120.300 -0.259 0.000 2.242 270 Y HA -0.065 4.638 4.550 0.255 0.000 0.291 270 Y C 2.409 178.281 175.900 -0.047 0.000 1.137 270 Y CA 0.413 58.411 58.100 -0.169 0.000 1.181 270 Y CB -0.042 38.308 38.460 -0.183 0.000 0.989 270 Y HN -0.039 nan 8.280 nan 0.000 0.527 271 L N -0.521 120.757 121.223 0.091 0.000 2.093 271 L HA -0.189 4.302 4.340 0.252 0.000 0.208 271 L C 2.732 179.630 176.870 0.045 0.000 1.085 271 L CA 0.875 55.750 54.840 0.059 0.000 0.755 271 L CB -0.620 41.450 42.059 0.019 0.000 0.904 271 L HN 0.198 nan 8.230 nan 0.000 0.435 272 A N -0.928 121.905 122.820 0.022 0.000 1.930 272 A HA -0.253 4.218 4.320 0.252 0.000 0.217 272 A C 2.491 180.102 177.584 0.045 0.000 1.175 272 A CA 1.607 53.655 52.037 0.018 0.000 0.627 272 A CB -1.174 17.821 19.000 -0.008 0.000 0.815 272 A HN 0.580 nan 8.150 nan 0.000 0.443 273 C N -0.752 118.600 119.300 0.087 0.000 2.432 273 C HA -0.075 4.536 4.460 0.252 0.000 0.277 273 C C 2.499 177.529 174.990 0.067 0.000 1.249 273 C CA 1.285 60.366 59.018 0.105 0.000 1.725 273 C CB -1.463 26.429 27.740 0.254 0.000 2.028 273 C HN 0.617 nan 8.230 nan 0.000 0.477 274 L N 2.310 123.580 121.223 0.079 0.000 1.989 274 L HA -0.003 4.488 4.340 0.252 0.000 0.211 274 L C 2.693 179.602 176.870 0.066 0.000 1.071 274 L CA 2.842 57.721 54.840 0.065 0.000 0.749 274 L CB -1.106 41.003 42.059 0.084 0.000 0.890 274 L HN 0.401 nan 8.230 nan 0.000 0.431 275 A N -0.428 122.432 122.820 0.066 0.000 1.883 275 A HA -0.187 4.284 4.320 0.252 0.000 0.217 275 A C 2.461 180.076 177.584 0.052 0.000 1.186 275 A CA 2.306 54.381 52.037 0.064 0.000 0.624 275 A CB -1.358 17.669 19.000 0.045 0.000 0.822 275 A HN 0.642 nan 8.150 nan 0.000 0.444 276 A N -0.865 121.980 122.820 0.042 0.000 1.902 276 A HA 0.024 4.496 4.320 0.252 0.000 0.217 276 A C 2.244 179.850 177.584 0.036 0.000 1.181 276 A CA 1.742 53.801 52.037 0.036 0.000 0.623 276 A CB -0.905 18.115 19.000 0.033 0.000 0.818 276 A HN 0.400 nan 8.150 nan 0.000 0.443 277 V N 0.600 120.530 119.914 0.027 0.000 2.343 277 V HA -0.226 4.045 4.120 0.252 0.000 0.247 277 V C 2.440 178.568 176.094 0.055 0.000 1.051 277 V CA 1.685 63.997 62.300 0.021 0.000 1.036 277 V CB -0.566 31.225 31.823 -0.054 0.000 0.654 277 V HN 0.508 nan 8.190 nan 0.000 0.451 278 I N -0.170 120.432 120.570 0.054 0.000 2.163 278 I HA 0.104 4.425 4.170 0.252 0.000 0.240 278 I C 1.351 177.493 176.117 0.041 0.000 1.081 278 I CA 1.786 63.114 61.300 0.047 0.000 1.353 278 I CB -1.666 36.374 38.000 0.066 0.000 1.054 278 I HN 0.508 nan 8.210 nan 0.000 0.407 279 G N 0.666 109.495 108.800 0.048 0.000 2.707 279 G HA2 -0.167 3.944 3.960 0.252 0.000 0.686 279 G HA3 -0.167 3.944 3.960 0.252 0.000 0.686 279 G C 0.259 175.184 174.900 0.042 0.000 1.315 279 G CA 0.005 45.128 45.100 0.039 0.000 0.832 279 G HN 0.405 nan 8.290 nan 0.000 0.573 280 T N -2.575 111.999 114.554 0.033 0.000 3.339 280 T HA 0.575 5.077 4.350 0.252 0.000 0.292 280 T C 0.319 175.033 174.700 0.022 0.000 1.012 280 T CA 0.886 63.005 62.100 0.033 0.000 0.937 280 T CB 0.531 69.416 68.868 0.028 0.000 1.164 280 T HN 1.215 nan 8.240 nan 0.000 0.509 281 E N 0.492 120.703 120.200 0.018 0.000 2.476 281 E HA 0.611 5.112 4.350 0.252 0.000 0.246 281 E C 1.076 177.677 176.600 0.003 0.000 0.872 281 E CA -0.043 56.363 56.400 0.010 0.000 0.867 281 E CB 0.894 30.600 29.700 0.010 0.000 1.533 281 E HN 0.409 nan 8.360 nan 0.000 0.399 282 G N -0.522 108.277 108.800 -0.001 0.000 2.377 282 G HA2 -0.158 3.954 3.960 0.252 0.000 0.250 282 G HA3 -0.158 3.954 3.960 0.252 0.000 0.250 282 G C 0.903 175.797 174.900 -0.011 0.000 1.039 282 G CA 0.915 46.010 45.100 -0.009 0.000 0.625 282 G HN 1.702 nan 8.290 nan 0.000 0.526 283 G N -0.574 108.223 108.800 -0.005 0.000 3.396 283 G HA2 0.324 4.435 3.960 0.252 0.000 0.682 283 G HA3 0.324 4.435 3.960 0.252 0.000 0.682 283 G C 0.187 175.081 174.900 -0.011 0.000 0.924 283 G CA 0.548 45.645 45.100 -0.005 0.000 0.770 283 G HN 1.953 nan 8.290 nan 0.000 0.484 284 R N -0.706 119.792 120.500 -0.004 0.000 3.122 284 R HA -0.110 4.381 4.340 0.252 0.000 0.262 284 R C -2.361 173.924 176.300 -0.026 0.000 1.035 284 R CA 0.788 56.883 56.100 -0.009 0.000 0.685 284 R CB -2.022 28.267 30.300 -0.020 0.000 1.254 284 R HN 0.724 nan 8.270 nan 0.000 0.398 285 P HA -0.030 nan 4.420 nan 0.000 0.266 285 P C -0.452 176.771 177.300 -0.128 0.000 1.215 285 P CA -0.076 62.973 63.100 -0.085 0.000 0.763 285 P CB 0.797 32.500 31.700 0.004 0.000 0.806 286 Q N 3.469 123.118 119.800 -0.251 0.000 2.423 286 Q HA 0.092 4.584 4.340 0.252 0.000 0.235 286 Q C -0.896 174.780 176.000 -0.540 0.000 1.100 286 Q CA -0.288 55.354 55.803 -0.268 0.000 0.908 286 Q CB -0.044 28.570 28.738 -0.208 0.000 1.312 286 Q HN 0.453 nan 8.270 nan 0.000 0.497 287 Y N 4.699 124.726 120.300 -0.455 0.000 2.960 287 Y HA 0.198 4.899 4.550 0.252 0.000 0.393 287 Y C 0.003 175.457 175.900 -0.744 0.000 1.118 287 Y CA -0.319 57.306 58.100 -0.792 0.000 1.850 287 Y CB 0.020 38.253 38.460 -0.379 0.000 1.827 287 Y HN 0.507 nan 8.280 nan 0.000 0.463 288 R N -2.176 117.940 120.500 -0.640 0.000 2.764 288 R HA 0.587 5.078 4.340 0.252 0.000 0.270 288 R C -1.649 174.429 176.300 -0.370 0.000 1.014 288 R CA -0.971 54.897 56.100 -0.387 0.000 0.904 288 R CB 1.435 31.637 30.300 -0.164 0.000 1.236 288 R HN 0.079 nan 8.270 nan 0.000 0.466 289 Y N 0.063 120.412 120.300 0.081 0.000 2.593 289 Y HA 0.489 5.193 4.550 0.256 0.000 0.330 289 Y C 0.579 176.472 175.900 -0.012 0.000 1.223 289 Y CA -1.330 56.792 58.100 0.037 0.000 1.350 289 Y CB 1.154 39.599 38.460 -0.024 0.000 1.499 289 Y HN 0.179 nan 8.280 nan 0.000 0.554 290 R N 1.602 122.197 120.500 0.158 0.000 2.593 290 R HA 0.067 4.558 4.340 0.252 0.000 0.282 290 R C -0.401 175.924 176.300 0.042 0.000 1.300 290 R CA -0.109 56.030 56.100 0.066 0.000 1.221 290 R CB 0.147 30.472 30.300 0.042 0.000 1.157 290 R HN 0.751 nan 8.270 nan 0.000 0.555 291 D N 1.949 122.376 120.400 0.046 0.000 2.190 291 D HA -0.210 4.582 4.640 0.252 0.000 0.200 291 D C 1.314 177.623 176.300 0.014 0.000 0.992 291 D CA 1.504 55.519 54.000 0.026 0.000 0.854 291 D CB 0.161 40.982 40.800 0.035 0.000 0.936 291 D HN 0.586 nan 8.370 nan 0.000 0.462 292 D N 0.713 121.125 120.400 0.019 0.000 2.310 292 D HA -0.157 4.635 4.640 0.252 0.000 0.212 292 D C 1.228 177.540 176.300 0.020 0.000 0.965 292 D CA 0.714 54.726 54.000 0.020 0.000 0.879 292 D CB -0.225 40.588 40.800 0.021 0.000 0.921 292 D HN 0.181 nan 8.370 nan 0.000 0.510 293 K N -0.384 120.024 120.400 0.013 0.000 2.372 293 K HA 0.294 4.765 4.320 0.252 0.000 0.200 293 K C 0.228 176.825 176.600 -0.005 0.000 1.022 293 K CA -0.152 56.144 56.287 0.015 0.000 1.125 293 K CB 0.983 33.493 32.500 0.016 0.000 0.855 293 K HN 0.123 nan 8.250 nan 0.000 0.524 294 L N 1.201 122.401 121.223 -0.038 0.000 2.333 294 L HA 0.429 4.920 4.340 0.252 0.000 0.269 294 L C -2.325 174.536 176.870 -0.015 0.000 1.010 294 L CA -2.498 52.286 54.840 -0.093 0.000 0.818 294 L CB 1.270 43.183 42.059 -0.244 0.000 1.306 294 L HN -0.178 nan 8.230 nan 0.000 0.430 295 P HA 0.050 nan 4.420 nan 0.000 0.267 295 P C -0.193 177.129 177.300 0.036 0.000 1.201 295 P CA -0.045 63.089 63.100 0.056 0.000 0.775 295 P CB 0.718 32.473 31.700 0.093 0.000 0.854 296 K N 0.187 120.617 120.400 0.049 0.000 2.166 296 K HA 0.005 4.477 4.320 0.252 0.000 0.201 296 K C 1.157 177.786 176.600 0.049 0.000 1.052 296 K CA 1.495 57.811 56.287 0.048 0.000 0.969 296 K CB -0.015 32.518 32.500 0.054 0.000 0.761 296 K HN 0.599 nan 8.250 nan 0.000 0.459 297 T N -1.446 113.142 114.554 0.058 0.000 3.182 297 T HA 0.247 4.748 4.350 0.252 0.000 0.277 297 T C 0.118 174.828 174.700 0.017 0.000 1.013 297 T CA -0.495 61.618 62.100 0.022 0.000 0.900 297 T CB 0.339 69.268 68.868 0.101 0.000 1.098 297 T HN -0.074 nan 8.240 nan 0.000 0.543 298 Q N -0.423 119.420 119.800 0.072 0.000 2.397 298 Q HA 0.538 5.029 4.340 0.252 0.000 0.275 298 Q C -0.610 175.488 176.000 0.164 0.000 1.090 298 Q CA -0.850 55.024 55.803 0.118 0.000 0.809 298 Q CB 2.342 31.153 28.738 0.120 0.000 1.362 298 Q HN 0.160 nan 8.270 nan 0.000 0.431 299 F N 1.328 121.326 119.950 0.080 0.000 2.188 299 F HA 0.340 5.018 4.527 0.252 0.000 0.289 299 F C 0.742 176.661 175.800 0.200 0.000 1.082 299 F CA 0.507 58.569 58.000 0.103 0.000 1.282 299 F CB 0.171 39.218 39.000 0.078 0.000 1.060 299 F HN 0.662 nan 8.300 nan 0.000 0.493 300 A N 1.049 124.025 122.820 0.261 0.000 2.445 300 A HA 0.489 4.961 4.320 0.252 0.000 0.242 300 A C 0.069 177.638 177.584 -0.026 0.000 1.075 300 A CA -0.020 52.096 52.037 0.132 0.000 0.777 300 A CB -0.551 18.542 19.000 0.156 0.000 1.013 300 A HN 0.534 nan 8.150 nan 0.000 0.493 301 A N 2.131 124.728 122.820 -0.372 0.000 2.354 301 A HA 0.509 4.981 4.320 0.252 0.000 0.281 301 A C 1.511 178.931 177.584 -0.274 0.000 1.174 301 A CA 0.120 51.740 52.037 -0.695 0.000 0.828 301 A CB -0.311 17.867 19.000 -1.371 0.000 1.099 301 A HN 1.737 nan 8.150 nan 0.000 0.516 302 G N 3.163 111.878 108.800 -0.142 0.000 2.764 302 G HA2 -0.146 3.965 3.960 0.252 0.000 0.219 302 G HA3 -0.146 3.965 3.960 0.252 0.000 0.219 302 G C 1.109 175.972 174.900 -0.062 0.000 1.259 302 G CA 1.198 46.261 45.100 -0.061 0.000 0.793 302 G HN 1.472 nan 8.290 nan 0.000 0.633 303 G N -1.128 107.632 108.800 -0.067 0.000 3.814 303 G HA2 0.490 4.602 3.960 0.252 0.000 0.293 303 G HA3 0.490 4.602 3.960 0.252 0.000 0.293 303 G C 1.045 175.915 174.900 -0.051 0.000 1.243 303 G CA 0.670 45.745 45.100 -0.041 0.000 1.053 303 G HN 1.628 nan 8.290 nan 0.000 0.562 304 G N 0.139 108.880 108.800 -0.098 0.000 2.199 304 G HA2 -0.255 3.856 3.960 0.252 0.000 0.254 304 G HA3 -0.255 3.856 3.960 0.252 0.000 0.254 304 G C 0.436 175.262 174.900 -0.122 0.000 0.982 304 G CA 0.014 45.060 45.100 -0.089 0.000 0.632 304 G HN 0.678 nan 8.290 nan 0.000 0.529 305 R N -0.732 119.675 120.500 -0.156 0.000 2.628 305 R HA 0.605 5.096 4.340 0.252 0.000 0.288 305 R C -0.811 175.379 176.300 -0.184 0.000 0.980 305 R CA -0.772 55.261 56.100 -0.112 0.000 0.891 305 R CB 1.390 31.700 30.300 0.017 0.000 1.188 305 R HN 0.195 nan 8.270 nan 0.000 0.450 306 Y N 0.555 120.876 120.300 0.034 0.000 2.408 306 Y HA 0.143 4.848 4.550 0.259 0.000 0.324 306 Y C 0.922 176.842 175.900 0.033 0.000 1.302 306 Y CA -0.618 57.483 58.100 0.002 0.000 1.384 306 Y CB 0.743 39.176 38.460 -0.045 0.000 1.367 306 Y HN 0.501 nan 8.280 nan 0.000 0.525 307 E N 0.578 120.909 120.200 0.219 0.000 2.467 307 E HA -0.117 4.384 4.350 0.252 0.000 0.264 307 E C -0.886 175.803 176.600 0.148 0.000 1.020 307 E CA 0.069 56.557 56.400 0.146 0.000 0.945 307 E CB 0.107 29.872 29.700 0.108 0.000 0.942 307 E HN 0.495 nan 8.360 nan 0.000 0.449 308 H N 2.893 121.994 119.070 0.053 0.000 3.094 308 H HA 0.174 4.878 4.556 0.246 0.000 0.320 308 H C 1.251 176.601 175.328 0.037 0.000 1.000 308 H CA 1.793 57.857 56.048 0.027 0.000 1.413 308 H CB 0.237 29.995 29.762 -0.006 0.000 1.405 308 H HN 0.725 nan 8.280 nan 0.000 0.586 309 G N 2.522 110.987 108.800 -0.559 0.000 2.184 309 G HA2 -0.356 3.755 3.960 0.252 0.000 0.264 309 G HA3 -0.356 3.755 3.960 0.252 0.000 0.264 309 G C 1.296 176.150 174.900 -0.077 0.000 0.975 309 G CA 0.593 45.489 45.100 -0.341 0.000 0.642 309 G HN 1.029 nan 8.290 nan 0.000 0.536 310 A N -0.421 122.387 122.820 -0.019 0.000 1.933 310 A HA 0.346 4.817 4.320 0.252 0.000 0.218 310 A C 2.356 179.954 177.584 0.023 0.000 1.175 310 A CA 1.872 53.904 52.037 -0.010 0.000 0.628 310 A CB -0.211 18.757 19.000 -0.053 0.000 0.814 310 A HN 0.815 nan 8.150 nan 0.000 0.444 311 L N -2.018 119.253 121.223 0.079 0.000 2.425 311 L HA 0.144 4.635 4.340 0.252 0.000 0.215 311 L C 2.836 179.883 176.870 0.295 0.000 1.065 311 L CA 0.627 55.574 54.840 0.178 0.000 0.842 311 L CB -0.534 41.569 42.059 0.073 0.000 1.033 311 L HN 0.338 nan 8.230 nan 0.000 0.474 312 A N 0.341 123.307 122.820 0.242 0.000 2.009 312 A HA -0.251 4.220 4.320 0.252 0.000 0.222 312 A C 2.356 180.032 177.584 0.154 0.000 1.175 312 A CA 2.437 54.600 52.037 0.210 0.000 0.651 312 A CB -0.546 18.486 19.000 0.053 0.000 0.815 312 A HN 0.401 nan 8.150 nan 0.000 0.459 313 S N -1.925 113.851 115.700 0.127 0.000 2.528 313 S HA 0.056 4.678 4.470 0.252 0.000 0.219 313 S C 0.693 175.321 174.600 0.047 0.000 0.985 313 S CA -0.106 58.134 58.200 0.066 0.000 0.914 313 S CB -0.332 62.884 63.200 0.027 0.000 0.776 313 S HN 0.799 nan 8.310 nan 0.000 0.526 314 H N 0.993 120.059 119.070 -0.005 0.000 2.964 314 H HA 0.085 4.794 4.556 0.255 0.000 0.328 314 H C 1.432 176.673 175.328 -0.144 0.000 1.030 314 H CA -0.155 55.804 56.048 -0.148 0.000 1.445 314 H CB 0.238 29.894 29.762 -0.175 0.000 1.449 314 H HN 0.007 nan 8.280 nan 0.000 0.581 315 I N 4.950 125.336 120.570 -0.308 0.000 2.248 315 I HA -0.274 4.048 4.170 0.252 0.000 0.248 315 I C 1.607 177.688 176.117 -0.060 0.000 1.107 315 I CA 1.325 62.468 61.300 -0.261 0.000 1.373 315 I CB -0.271 37.386 38.000 -0.571 0.000 1.055 315 I HN 0.618 nan 8.210 nan 0.000 0.418 316 V N 0.479 120.483 119.914 0.149 0.000 2.358 316 V HA -0.255 4.016 4.120 0.252 0.000 0.246 316 V C 2.436 178.607 176.094 0.128 0.000 1.047 316 V CA 2.128 64.524 62.300 0.161 0.000 1.035 316 V CB -0.436 31.516 31.823 0.215 0.000 0.658 316 V HN 0.396 nan 8.190 nan 0.000 0.452 317 I N 0.205 120.864 120.570 0.148 0.000 2.286 317 I HA -0.182 4.139 4.170 0.252 0.000 0.245 317 I C 2.639 178.847 176.117 0.151 0.000 1.104 317 I CA 1.342 62.714 61.300 0.120 0.000 1.397 317 I CB -0.512 37.572 38.000 0.140 0.000 1.072 317 I HN 0.290 nan 8.210 nan 0.000 0.417 318 A N 0.270 123.170 122.820 0.133 0.000 1.933 318 A HA -0.194 4.277 4.320 0.252 0.000 0.218 318 A C 2.340 180.000 177.584 0.125 0.000 1.175 318 A CA 2.343 54.444 52.037 0.107 0.000 0.628 318 A CB -0.964 18.059 19.000 0.038 0.000 0.814 318 A HN 0.373 nan 8.150 nan 0.000 0.444 319 T N 0.403 115.033 114.554 0.126 0.000 2.737 319 T HA -0.049 4.452 4.350 0.252 0.000 0.265 319 T C 1.793 176.649 174.700 0.260 0.000 1.038 319 T CA 1.378 63.603 62.100 0.208 0.000 1.144 319 T CB -0.352 68.610 68.868 0.156 0.000 0.866 319 T HN 0.377 nan 8.240 nan 0.000 0.434 320 L N 0.203 121.531 121.223 0.175 0.000 2.131 320 L HA -0.057 4.434 4.340 0.252 0.000 0.210 320 L C 2.665 179.634 176.870 0.165 0.000 1.092 320 L CA 1.180 56.110 54.840 0.150 0.000 0.759 320 L CB -0.504 41.609 42.059 0.090 0.000 0.903 320 L HN 0.324 nan 8.230 nan 0.000 0.435 321 M N -1.475 118.234 119.600 0.182 0.000 2.123 321 M HA -0.188 4.443 4.480 0.252 0.000 0.263 321 M C 2.374 178.756 176.300 0.136 0.000 1.069 321 M CA 1.375 56.783 55.300 0.181 0.000 1.133 321 M CB -0.598 32.129 32.600 0.212 0.000 1.356 321 M HN 0.222 nan 8.290 nan 0.000 0.415 322 H N -0.083 118.995 119.070 0.013 0.000 2.390 322 H HA -0.169 4.537 4.556 0.251 0.000 0.298 322 H C 0.879 176.052 175.328 -0.258 0.000 1.106 322 H CA 1.968 57.941 56.048 -0.125 0.000 1.297 322 H CB -0.180 29.485 29.762 -0.162 0.000 1.375 322 H HN 0.418 nan 8.280 nan 0.000 0.509 323 H N -1.336 117.730 119.070 -0.007 0.000 2.537 323 H HA 0.260 4.967 4.556 0.251 0.000 0.295 323 H C 1.376 176.679 175.328 -0.042 0.000 1.054 323 H CA 0.458 56.458 56.048 -0.081 0.000 1.156 323 H CB 0.270 30.012 29.762 -0.032 0.000 1.468 323 H HN 0.576 nan 8.280 nan 0.000 0.551 324 G N 0.073 108.895 108.800 0.037 0.000 2.175 324 G HA2 -0.349 3.763 3.960 0.252 0.000 0.265 324 G HA3 -0.349 3.763 3.960 0.252 0.000 0.265 324 G C 1.152 176.098 174.900 0.076 0.000 0.979 324 G CA 0.766 45.897 45.100 0.051 0.000 0.663 324 G HN 0.368 nan 8.290 nan 0.000 0.533 325 V N -0.568 119.398 119.914 0.088 0.000 2.302 325 V HA 0.235 4.507 4.120 0.252 0.000 0.243 325 V C 1.443 177.590 176.094 0.089 0.000 1.036 325 V CA 1.774 64.116 62.300 0.070 0.000 1.020 325 V CB -0.166 31.687 31.823 0.050 0.000 0.657 325 V HN 0.425 nan 8.190 nan 0.000 0.453 326 L N 0.988 122.279 121.223 0.114 0.000 2.309 326 L HA 0.542 5.033 4.340 0.252 0.000 0.282 326 L C -2.476 174.545 176.870 0.251 0.000 1.036 326 L CA -2.084 52.846 54.840 0.149 0.000 0.806 326 L CB 1.166 43.290 42.059 0.108 0.000 1.220 326 L HN -0.009 nan 8.230 nan 0.000 0.429 327 P HA 0.256 nan 4.420 nan 0.000 0.274 327 P C -1.187 176.311 177.300 0.330 0.000 1.260 327 P CA -0.433 62.838 63.100 0.285 0.000 0.793 327 P CB 0.419 32.282 31.700 0.270 0.000 1.048 328 A N 0.800 123.679 122.820 0.099 0.000 2.483 328 A HA 0.442 4.913 4.320 0.252 0.000 0.238 328 A C 0.518 177.870 177.584 -0.386 0.000 1.070 328 A CA 0.137 52.146 52.037 -0.048 0.000 0.770 328 A CB -0.720 18.234 19.000 -0.076 0.000 1.008 328 A HN 0.591 nan 8.150 nan 0.000 0.497 329 A N 2.889 125.290 122.820 -0.699 0.000 2.425 329 A HA 0.547 5.018 4.320 0.252 0.000 0.242 329 A C -1.993 175.144 177.584 -0.745 0.000 1.077 329 A CA -0.988 50.144 52.037 -1.509 0.000 0.781 329 A CB -0.837 17.334 19.000 -1.381 0.000 1.020 329 A HN 0.706 nan 8.150 nan 0.000 0.494 330 P HA 0.254 nan 4.420 nan 0.000 0.267 330 P C 0.628 177.836 177.300 -0.155 0.000 1.200 330 P CA 0.440 63.388 63.100 -0.254 0.000 0.772 330 P CB 0.465 32.091 31.700 -0.125 0.000 0.855 331 G N 0.600 109.319 108.800 -0.135 0.000 2.588 331 G HA2 0.210 4.321 3.960 0.252 0.000 0.278 331 G HA3 0.210 4.321 3.960 0.252 0.000 0.278 331 G C -0.349 174.415 174.900 -0.227 0.000 1.307 331 G CA -0.083 44.916 45.100 -0.168 0.000 1.016 331 G HN 0.479 nan 8.290 nan 0.000 0.503 332 D N -1.244 118.945 120.400 -0.351 0.000 2.804 332 D HA 0.296 5.088 4.640 0.252 0.000 0.308 332 D C -0.554 175.631 176.300 -0.191 0.000 1.371 332 D CA -0.195 53.614 54.000 -0.318 0.000 0.823 332 D CB 0.432 40.889 40.800 -0.572 0.000 1.126 332 D HN 0.083 nan 8.370 nan 0.000 0.467 333 V N 1.562 121.393 119.914 -0.139 0.000 2.623 333 V HA 0.450 4.721 4.120 0.252 0.000 0.304 333 V C -1.412 174.642 176.094 -0.068 0.000 1.054 333 V CA -1.327 60.916 62.300 -0.094 0.000 0.882 333 V CB 1.369 33.138 31.823 -0.090 0.000 1.002 333 V HN 0.158 nan 8.190 nan 0.000 0.424 347 A N -0.467 122.205 122.820 -0.245 0.000 2.774 347 A HA 0.508 4.979 4.320 0.252 0.000 0.326 347 A C 0.495 178.034 177.584 -0.076 0.000 1.478 347 A CA -0.021 51.878 52.037 -0.230 0.000 1.099 347 A CB -0.836 17.880 19.000 -0.474 0.000 1.148 347 A HN 0.721 nan 8.150 nan 0.000 0.519 348 H N 0.163 119.206 119.070 -0.045 0.000 2.521 348 H HA -0.074 4.643 4.556 0.268 0.000 0.286 348 H C 0.800 175.974 175.328 -0.258 0.000 1.034 348 H CA 1.233 57.187 56.048 -0.155 0.000 1.278 348 H CB 0.262 29.869 29.762 -0.258 0.000 1.386 348 H HN 0.794 nan 8.280 nan 0.000 0.567 349 H N -0.404 118.747 119.070 0.135 0.000 2.517 349 H HA 0.038 4.741 4.556 0.244 0.000 0.282 349 H C 0.050 175.436 175.328 0.097 0.000 1.023 349 H CA 0.149 56.255 56.048 0.097 0.000 1.169 349 H CB 0.344 30.143 29.762 0.063 0.000 1.454 349 H HN 0.326 nan 8.280 nan 0.000 0.556 350 D N 1.512 122.020 120.400 0.179 0.000 2.467 350 D HA 0.016 4.807 4.640 0.252 0.000 0.220 350 D C 0.358 176.761 176.300 0.172 0.000 1.103 350 D CA -0.283 53.832 54.000 0.192 0.000 0.886 350 D CB 0.716 41.666 40.800 0.251 0.000 1.025 350 D HN 0.081 nan 8.370 nan 0.000 0.514 351 D N 2.967 123.454 120.400 0.145 0.000 2.218 351 D HA -0.108 4.683 4.640 0.252 0.000 0.204 351 D C 2.000 178.376 176.300 0.126 0.000 0.976 351 D CA 0.641 54.717 54.000 0.126 0.000 0.853 351 D CB 0.491 41.354 40.800 0.104 0.000 0.939 351 D HN 0.575 nan 8.370 nan 0.000 0.481 352 I N 0.794 121.430 120.570 0.111 0.000 2.202 352 I HA -0.210 4.111 4.170 0.252 0.000 0.242 352 I C 2.346 178.490 176.117 0.044 0.000 1.091 352 I CA 0.719 62.063 61.300 0.072 0.000 1.368 352 I CB -0.284 37.737 38.000 0.036 0.000 1.058 352 I HN 0.022 nan 8.210 nan 0.000 0.410 353 N N 1.455 120.200 118.700 0.074 0.000 2.120 353 N HA -0.259 4.632 4.740 0.252 0.000 0.188 353 N C 2.162 177.700 175.510 0.045 0.000 1.024 353 N CA 1.364 54.424 53.050 0.016 0.000 0.852 353 N CB 0.005 38.584 38.487 0.155 0.000 1.003 353 N HN 0.272 nan 8.380 nan 0.000 0.424 354 R N 0.568 121.132 120.500 0.106 0.000 2.073 354 R HA -0.093 4.398 4.340 0.252 0.000 0.234 354 R C 2.247 178.621 176.300 0.124 0.000 1.134 354 R CA 1.592 57.756 56.100 0.107 0.000 0.952 354 R CB -0.373 29.997 30.300 0.116 0.000 0.850 354 R HN 0.258 nan 8.270 nan 0.000 0.433 355 A N 0.724 123.654 122.820 0.183 0.000 1.902 355 A HA -0.098 4.373 4.320 0.252 0.000 0.217 355 A C 2.383 180.161 177.584 0.323 0.000 1.181 355 A CA 1.688 53.923 52.037 0.331 0.000 0.623 355 A CB -0.819 18.414 19.000 0.388 0.000 0.818 355 A HN 0.579 nan 8.150 nan 0.000 0.443 356 A N -0.020 122.887 122.820 0.143 0.000 1.883 356 A HA 0.113 4.584 4.320 0.252 0.000 0.217 356 A C 2.537 180.206 177.584 0.141 0.000 1.186 356 A CA 2.282 54.364 52.037 0.075 0.000 0.624 356 A CB -1.130 17.718 19.000 -0.253 0.000 0.822 356 A HN 1.105 nan 8.150 nan 0.000 0.444 357 A N -0.163 122.709 122.820 0.087 0.000 1.883 357 A HA 0.086 4.558 4.320 0.252 0.000 0.217 357 A C 2.539 180.152 177.584 0.048 0.000 1.186 357 A CA 2.484 54.564 52.037 0.072 0.000 0.624 357 A CB -1.114 17.913 19.000 0.044 0.000 0.822 357 A HN 1.110 nan 8.150 nan 0.000 0.444 358 A N -1.405 121.423 122.820 0.015 0.000 1.873 358 A HA 0.059 4.530 4.320 0.252 0.000 0.215 358 A C 1.942 179.400 177.584 -0.209 0.000 1.186 358 A CA 1.517 53.469 52.037 -0.140 0.000 0.616 358 A CB -0.677 18.161 19.000 -0.270 0.000 0.823 358 A HN 0.490 nan 8.150 nan 0.000 0.442 359 F N -0.906 119.078 119.950 0.056 0.000 2.512 359 F HA 0.203 4.879 4.527 0.248 0.000 0.296 359 F C 1.700 177.564 175.800 0.106 0.000 1.110 359 F CA 0.731 58.782 58.000 0.085 0.000 1.446 359 F CB 0.137 39.211 39.000 0.122 0.000 1.092 359 F HN 0.059 nan 8.300 nan 0.000 0.554 360 L N -1.202 120.168 121.223 0.244 0.000 2.749 360 L HA 0.149 4.640 4.340 0.252 0.000 0.242 360 L C 0.835 177.770 176.870 0.108 0.000 1.103 360 L CA 0.198 55.136 54.840 0.164 0.000 0.906 360 L CB -0.202 41.966 42.059 0.182 0.000 1.228 360 L HN 0.063 nan 8.230 nan 0.000 0.517 361 S N 1.189 116.947 115.700 0.097 0.000 3.247 361 S HA -0.265 4.356 4.470 0.252 0.000 0.341 361 S C 0.643 175.254 174.600 0.018 0.000 0.924 361 S CA 0.767 58.994 58.200 0.044 0.000 1.323 361 S CB -1.347 61.860 63.200 0.012 0.000 0.918 361 S HN 0.594 nan 8.310 nan 0.000 0.523 362 R N 0.779 121.300 120.500 0.035 0.000 2.437 362 R HA 0.368 4.859 4.340 0.252 0.000 0.257 362 R C 1.756 177.954 176.300 -0.170 0.000 0.927 362 R CA 0.138 56.218 56.100 -0.032 0.000 1.078 362 R CB 0.064 30.351 30.300 -0.021 0.000 1.161 362 R HN 1.180 nan 8.270 nan 0.000 0.529 363 G N 1.878 110.602 108.800 -0.127 0.000 2.225 363 G HA2 -0.270 3.842 3.960 0.252 0.000 0.267 363 G HA3 -0.270 3.842 3.960 0.252 0.000 0.267 363 G C -0.375 174.291 174.900 -0.389 0.000 1.024 363 G CA 0.369 45.330 45.100 -0.232 0.000 0.784 363 G HN 0.392 nan 8.290 nan 0.000 0.507 364 H N -0.091 118.955 119.070 -0.039 0.000 2.538 364 H HA 0.320 5.023 4.556 0.244 0.000 0.353 364 H C 0.265 175.601 175.328 0.013 0.000 1.109 364 H CA -0.949 55.058 56.048 -0.068 0.000 1.192 364 H CB 1.247 30.893 29.762 -0.193 0.000 1.555 364 H HN 0.157 nan 8.280 nan 0.000 0.518 365 N N 1.849 120.533 118.700 -0.026 0.000 2.479 365 N HA 0.031 4.922 4.740 0.252 0.000 0.257 365 N C -0.278 174.977 175.510 -0.424 0.000 1.232 365 N CA -0.312 52.486 53.050 -0.420 0.000 0.920 365 N CB 1.232 39.229 38.487 -0.817 0.000 1.105 365 N HN 0.336 nan 8.380 nan 0.000 0.444 366 L N 2.942 123.766 121.223 -0.665 0.000 2.454 366 L HA 0.438 4.930 4.340 0.252 0.000 0.258 366 L C -1.639 175.053 176.870 -0.296 0.000 1.025 366 L CA -0.248 54.321 54.840 -0.451 0.000 0.901 366 L CB -0.217 41.461 42.059 -0.635 0.000 1.210 366 L HN 0.407 nan 8.230 nan 0.000 0.457 367 F N 5.218 125.177 119.950 0.015 0.000 2.307 367 F HA 0.285 4.853 4.527 0.068 0.000 0.369 367 F C 1.266 177.082 175.800 0.028 0.000 1.076 367 F CA -0.824 57.201 58.000 0.043 0.000 1.149 367 F CB 1.115 40.163 39.000 0.080 0.000 1.410 367 F HN 0.349 nan 8.300 nan 0.000 0.481 368 L N 1.372 122.663 121.223 0.114 0.000 2.129 368 L HA -0.233 4.258 4.340 0.252 0.000 0.212 368 L C 1.646 178.479 176.870 -0.062 0.000 1.087 368 L CA 1.959 56.765 54.840 -0.057 0.000 0.757 368 L CB -0.171 41.753 42.059 -0.225 0.000 0.896 368 L HN 0.693 nan 8.230 nan 0.000 0.434 369 W N -0.119 121.247 121.300 0.109 0.000 2.825 369 W HA -0.074 4.707 4.660 0.202 0.000 0.243 369 W C 2.183 178.743 176.519 0.070 0.000 1.293 369 W CA 0.131 57.522 57.345 0.076 0.000 1.403 369 W CB 0.164 29.660 29.460 0.060 0.000 1.134 369 W HN 0.153 nan 8.180 nan 0.000 0.666 370 E N -0.941 119.436 120.200 0.295 0.000 2.460 370 E HA -0.063 4.438 4.350 0.252 0.000 0.200 370 E C 0.065 176.745 176.600 0.133 0.000 1.011 370 E CA 0.298 56.827 56.400 0.214 0.000 0.912 370 E CB 0.319 30.176 29.700 0.261 0.000 0.953 370 E HN -0.077 nan 8.360 nan 0.000 0.494 371 D N 0.535 120.996 120.400 0.102 0.000 2.513 371 D HA 0.084 4.875 4.640 0.252 0.000 0.295 371 D C 0.351 176.654 176.300 0.005 0.000 1.202 371 D CA -0.067 53.956 54.000 0.039 0.000 0.849 371 D CB 0.452 41.280 40.800 0.047 0.000 1.116 371 D HN -0.106 nan 8.370 nan 0.000 0.502 372 Q N -0.185 119.604 119.800 -0.018 0.000 2.364 372 Q HA -0.049 4.442 4.340 0.252 0.000 0.207 372 Q C 1.298 177.324 176.000 0.042 0.000 0.970 372 Q CA 0.998 56.801 55.803 0.000 0.000 0.888 372 Q CB 0.408 29.187 28.738 0.068 0.000 0.951 372 Q HN 0.340 nan 8.270 nan 0.000 0.469 373 T N 1.228 115.761 114.554 -0.035 0.000 2.777 373 T HA -0.122 4.379 4.350 0.252 0.000 0.266 373 T C 1.664 176.445 174.700 0.134 0.000 1.040 373 T CA 0.785 62.928 62.100 0.072 0.000 1.141 373 T CB -0.139 68.766 68.868 0.063 0.000 0.868 373 T HN 0.145 nan 8.240 nan 0.000 0.444 374 L N 1.134 122.403 121.223 0.076 0.000 2.141 374 L HA 0.099 4.590 4.340 0.252 0.000 0.209 374 L C 2.069 178.959 176.870 0.034 0.000 1.094 374 L CA 1.303 56.187 54.840 0.074 0.000 0.763 374 L CB -0.803 41.285 42.059 0.048 0.000 0.908 374 L HN 0.156 nan 8.230 nan 0.000 0.437 375 L N -0.225 120.979 121.223 -0.031 0.000 2.027 375 L HA -0.173 4.318 4.340 0.252 0.000 0.206 375 L C 2.723 179.543 176.870 -0.083 0.000 1.074 375 L CA 1.879 56.644 54.840 -0.125 0.000 0.745 375 L CB -0.810 41.075 42.059 -0.290 0.000 0.898 375 L HN 0.348 nan 8.230 nan 0.000 0.433 376 R N -0.601 119.861 120.500 -0.064 0.000 2.081 376 R HA -0.156 4.335 4.340 0.252 0.000 0.235 376 R C 2.119 178.488 176.300 0.115 0.000 1.131 376 R CA 1.480 57.504 56.100 -0.126 0.000 0.960 376 R CB -0.386 29.731 30.300 -0.306 0.000 0.856 376 R HN 0.503 nan 8.270 nan 0.000 0.436 377 A N -0.253 122.697 122.820 0.217 0.000 1.969 377 A HA -0.101 4.371 4.320 0.252 0.000 0.218 377 A C 2.115 179.803 177.584 0.174 0.000 1.169 377 A CA 1.849 54.044 52.037 0.265 0.000 0.635 377 A CB -0.633 18.515 19.000 0.247 0.000 0.810 377 A HN 0.438 nan 8.150 nan 0.000 0.445 378 T N 0.191 114.807 114.554 0.104 0.000 2.737 378 T HA 0.013 4.515 4.350 0.252 0.000 0.265 378 T C 2.259 176.999 174.700 0.067 0.000 1.038 378 T CA 1.500 63.644 62.100 0.073 0.000 1.144 378 T CB -0.415 68.460 68.868 0.011 0.000 0.866 378 T HN 0.578 nan 8.240 nan 0.000 0.434 379 A N 2.288 125.125 122.820 0.028 0.000 1.933 379 A HA -0.151 4.320 4.320 0.252 0.000 0.218 379 A C 2.221 179.833 177.584 0.047 0.000 1.175 379 A CA 1.495 53.521 52.037 -0.018 0.000 0.628 379 A CB -0.586 18.322 19.000 -0.153 0.000 0.814 379 A HN 0.376 nan 8.150 nan 0.000 0.444 380 N N -0.202 118.575 118.700 0.130 0.000 2.142 380 N HA -0.093 4.798 4.740 0.252 0.000 0.186 380 N C 1.723 177.341 175.510 0.181 0.000 1.023 380 N CA 1.896 55.050 53.050 0.175 0.000 0.852 380 N CB -0.900 37.733 38.487 0.243 0.000 0.998 380 N HN 0.472 nan 8.380 nan 0.000 0.424 381 T N 1.798 116.470 114.554 0.197 0.000 2.746 381 T HA 0.011 4.512 4.350 0.252 0.000 0.267 381 T C 2.085 176.899 174.700 0.190 0.000 1.039 381 T CA 0.689 62.922 62.100 0.222 0.000 1.142 381 T CB -0.192 68.823 68.868 0.244 0.000 0.866 381 T HN 0.173 nan 8.240 nan 0.000 0.444 382 I N 1.081 121.742 120.570 0.152 0.000 2.179 382 I HA -0.194 4.127 4.170 0.252 0.000 0.242 382 I C 2.719 178.925 176.117 0.148 0.000 1.088 382 I CA 1.185 62.566 61.300 0.136 0.000 1.357 382 I CB -0.705 37.363 38.000 0.113 0.000 1.051 382 I HN 0.251 nan 8.210 nan 0.000 0.409 383 T N 0.781 115.441 114.554 0.176 0.000 2.720 383 T HA -0.178 4.323 4.350 0.252 0.000 0.268 383 T C 2.020 176.750 174.700 0.050 0.000 1.037 383 T CA 1.518 63.717 62.100 0.165 0.000 1.144 383 T CB -0.298 68.712 68.868 0.235 0.000 0.864 383 T HN 0.494 nan 8.240 nan 0.000 0.444 384 A N 1.016 123.886 122.820 0.083 0.000 1.930 384 A HA 0.060 4.531 4.320 0.252 0.000 0.217 384 A C 2.281 179.894 177.584 0.047 0.000 1.175 384 A CA 1.072 53.153 52.037 0.074 0.000 0.627 384 A CB -0.761 18.347 19.000 0.180 0.000 0.815 384 A HN 0.475 nan 8.150 nan 0.000 0.443 385 L N -0.675 120.599 121.223 0.085 0.000 2.083 385 L HA -0.111 4.380 4.340 0.252 0.000 0.209 385 L C 2.793 179.667 176.870 0.006 0.000 1.083 385 L CA 1.022 55.896 54.840 0.056 0.000 0.752 385 L CB -0.692 41.436 42.059 0.116 0.000 0.899 385 L HN 0.483 nan 8.230 nan 0.000 0.433 386 G N -0.599 108.213 108.800 0.021 0.000 2.422 386 G HA2 -0.175 3.936 3.960 0.252 0.000 0.218 386 G HA3 -0.175 3.936 3.960 0.252 0.000 0.218 386 G C 1.585 176.456 174.900 -0.049 0.000 1.146 386 G CA 0.814 45.913 45.100 0.000 0.000 0.769 386 G HN 0.189 nan 8.290 nan 0.000 0.547 387 V N 0.990 120.861 119.914 -0.072 0.000 2.358 387 V HA -0.097 4.175 4.120 0.252 0.000 0.246 387 V C 2.755 178.796 176.094 -0.087 0.000 1.047 387 V CA 1.270 63.517 62.300 -0.089 0.000 1.035 387 V CB -0.303 31.463 31.823 -0.094 0.000 0.658 387 V HN 0.381 nan 8.190 nan 0.000 0.452 388 I N -0.264 120.238 120.570 -0.113 0.000 2.179 388 I HA -0.279 4.042 4.170 0.252 0.000 0.242 388 I C 2.719 178.743 176.117 -0.155 0.000 1.088 388 I CA 1.675 62.863 61.300 -0.186 0.000 1.357 388 I CB -0.463 37.342 38.000 -0.326 0.000 1.051 388 I HN 0.373 nan 8.210 nan 0.000 0.409 389 Q N 1.220 120.951 119.800 -0.114 0.000 2.096 389 Q HA -0.278 4.213 4.340 0.252 0.000 0.204 389 Q C 2.306 178.260 176.000 -0.077 0.000 0.982 389 Q CA 1.858 57.608 55.803 -0.088 0.000 0.850 389 Q CB -0.060 28.645 28.738 -0.055 0.000 0.901 389 Q HN 0.375 nan 8.270 nan 0.000 0.422 390 R N -0.211 120.248 120.500 -0.068 0.000 2.066 390 R HA -0.033 4.458 4.340 0.252 0.000 0.232 390 R C 2.551 178.812 176.300 -0.065 0.000 1.131 390 R CA 1.176 57.242 56.100 -0.056 0.000 0.955 390 R CB -0.236 30.034 30.300 -0.050 0.000 0.851 390 R HN 0.270 nan 8.270 nan 0.000 0.432 391 L N 0.187 121.365 121.223 -0.075 0.000 2.083 391 L HA -0.172 4.319 4.340 0.252 0.000 0.209 391 L C 1.828 178.620 176.870 -0.129 0.000 1.083 391 L CA 1.069 55.853 54.840 -0.094 0.000 0.752 391 L CB -0.237 41.775 42.059 -0.079 0.000 0.899 391 L HN 0.262 nan 8.230 nan 0.000 0.433 392 L N -0.556 120.592 121.223 -0.124 0.000 2.567 392 L HA 0.203 4.694 4.340 0.252 0.000 0.225 392 L C 1.252 178.069 176.870 -0.088 0.000 1.119 392 L CA -0.551 54.217 54.840 -0.121 0.000 0.871 392 L CB -0.402 41.574 42.059 -0.138 0.000 1.036 392 L HN 0.088 nan 8.230 nan 0.000 0.459 393 A N 0.944 123.719 122.820 -0.074 0.000 2.546 393 A HA 0.012 4.484 4.320 0.252 0.000 0.243 393 A C 0.743 178.301 177.584 -0.044 0.000 1.063 393 A CA 0.002 52.007 52.037 -0.053 0.000 0.757 393 A CB -0.212 18.762 19.000 -0.044 0.000 0.991 393 A HN 0.598 nan 8.150 nan 0.000 0.503 394 N N 0.208 118.890 118.700 -0.030 0.000 2.714 394 N HA -0.157 4.734 4.740 0.252 0.000 0.252 394 N C 0.341 175.840 175.510 -0.017 0.000 1.014 394 N CA 1.378 54.418 53.050 -0.018 0.000 0.735 394 N CB -1.335 37.143 38.487 -0.016 0.000 0.924 394 N HN 1.114 nan 8.380 nan 0.000 0.540 395 G N 0.307 109.095 108.800 -0.021 0.000 2.395 395 G HA2 0.326 4.437 3.960 0.252 0.000 0.283 395 G HA3 0.326 4.437 3.960 0.252 0.000 0.283 395 G C 0.272 175.186 174.900 0.024 0.000 1.178 395 G CA -0.360 44.728 45.100 -0.020 0.000 0.837 395 G HN 0.248 nan 8.290 nan 0.000 0.518 396 N N 1.687 120.409 118.700 0.035 0.000 2.817 396 N HA 0.115 5.006 4.740 0.252 0.000 0.234 396 N C 1.138 176.700 175.510 0.086 0.000 1.066 396 N CA -0.648 52.458 53.050 0.092 0.000 0.926 396 N CB 1.281 39.814 38.487 0.076 0.000 1.176 396 N HN 0.310 nan 8.380 nan 0.000 0.506 397 V N 1.104 121.052 119.914 0.057 0.000 3.510 397 V HA 0.118 4.389 4.120 0.252 0.000 0.270 397 V C 0.216 176.203 176.094 -0.179 0.000 1.201 397 V CA 0.895 63.173 62.300 -0.037 0.000 1.166 397 V CB -1.463 30.279 31.823 -0.136 0.000 0.825 397 V HN 0.426 nan 8.190 nan 0.000 0.484 398 Y N 0.913 121.235 120.300 0.037 0.000 2.507 398 Y HA 0.747 5.449 4.550 0.252 0.000 0.254 398 Y C 1.763 177.648 175.900 -0.025 0.000 1.171 398 Y CA -0.203 57.897 58.100 0.000 0.000 1.238 398 Y CB -0.218 38.243 38.460 0.003 0.000 1.148 398 Y HN 0.340 nan 8.280 nan 0.000 0.525 399 A N 0.036 122.910 122.820 0.089 0.000 2.433 399 A HA -0.036 4.436 4.320 0.252 0.000 0.250 399 A C 0.272 177.852 177.584 -0.006 0.000 1.113 399 A CA -0.291 51.770 52.037 0.040 0.000 0.794 399 A CB -0.020 18.995 19.000 0.025 0.000 1.067 399 A HN 0.301 nan 8.150 nan 0.000 0.510 400 D N 0.877 121.270 120.400 -0.011 0.000 2.554 400 D HA -0.044 4.747 4.640 0.252 0.000 0.251 400 D C 1.116 177.373 176.300 -0.071 0.000 1.213 400 D CA 0.219 54.200 54.000 -0.031 0.000 0.900 400 D CB 0.359 41.147 40.800 -0.020 0.000 1.135 400 D HN 0.390 nan 8.370 nan 0.000 0.522 401 R N 2.265 122.703 120.500 -0.104 0.000 2.185 401 R HA -0.155 4.337 4.340 0.252 0.000 0.247 401 R C 1.748 177.972 176.300 -0.127 0.000 1.159 401 R CA 0.676 56.671 56.100 -0.174 0.000 0.988 401 R CB -0.193 30.010 30.300 -0.162 0.000 0.871 401 R HN 0.547 nan 8.270 nan 0.000 0.458 402 L N 0.763 121.942 121.223 -0.074 0.000 2.610 402 L HA -0.001 4.490 4.340 0.252 0.000 0.232 402 L C 1.627 178.477 176.870 -0.034 0.000 1.149 402 L CA 0.274 55.085 54.840 -0.049 0.000 0.872 402 L CB -0.289 41.751 42.059 -0.032 0.000 0.992 402 L HN 0.113 nan 8.230 nan 0.000 0.447 403 N N 0.097 118.774 118.700 -0.038 0.000 2.203 403 N HA 0.013 4.905 4.740 0.252 0.000 0.207 403 N C -0.158 175.351 175.510 -0.002 0.000 1.130 403 N CA -0.006 53.035 53.050 -0.015 0.000 0.861 403 N CB 0.455 38.936 38.487 -0.010 0.000 1.005 403 N HN 0.215 nan 8.380 nan 0.000 0.507 404 N N 1.249 119.939 118.700 -0.016 0.000 2.434 404 N HA 0.157 5.048 4.740 0.252 0.000 0.272 404 N C 1.105 176.640 175.510 0.043 0.000 1.040 404 N CA -0.302 52.770 53.050 0.037 0.000 0.956 404 N CB 1.217 39.705 38.487 0.001 0.000 1.108 404 N HN -0.013 nan 8.380 nan 0.000 0.481 405 R N 0.572 121.111 120.500 0.066 0.000 2.120 405 R HA -0.034 4.457 4.340 0.252 0.000 0.234 405 R C 0.239 176.558 176.300 0.033 0.000 1.123 405 R CA 0.424 56.552 56.100 0.046 0.000 0.975 405 R CB -0.342 29.997 30.300 0.065 0.000 0.866 405 R HN 0.416 nan 8.270 nan 0.000 0.446 406 L N 2.427 123.692 121.223 0.070 0.000 2.281 406 L HA 0.117 4.609 4.340 0.252 0.000 0.285 406 L C -0.633 176.250 176.870 0.022 0.000 1.074 406 L CA 0.328 55.185 54.840 0.028 0.000 0.817 406 L CB 1.131 43.194 42.059 0.008 0.000 1.168 406 L HN -0.074 nan 8.230 nan 0.000 0.434 407 Q N 6.263 126.033 119.800 -0.051 0.000 2.674 407 Q HA 0.237 4.728 4.340 0.252 0.000 0.249 407 Q C 0.792 176.745 176.000 -0.077 0.000 1.011 407 Q CA -0.196 55.573 55.803 -0.056 0.000 0.734 407 Q CB 1.431 30.139 28.738 -0.049 0.000 1.201 407 Q HN 0.827 nan 8.270 nan 0.000 0.498 408 L N -0.025 121.150 121.223 -0.080 0.000 2.189 408 L HA -0.197 4.294 4.340 0.252 0.000 0.214 408 L C 1.919 178.769 176.870 -0.033 0.000 1.097 408 L CA 1.668 56.461 54.840 -0.079 0.000 0.764 408 L CB -0.182 41.831 42.059 -0.076 0.000 0.900 408 L HN 0.611 nan 8.230 nan 0.000 0.436 409 G N -0.346 108.440 108.800 -0.022 0.000 2.408 409 G HA2 -0.215 3.896 3.960 0.252 0.000 0.217 409 G HA3 -0.215 3.896 3.960 0.252 0.000 0.217 409 G C 1.605 176.517 174.900 0.021 0.000 1.150 409 G CA 0.467 45.567 45.100 0.001 0.000 0.776 409 G HN 0.246 nan 8.290 nan 0.000 0.542 410 M N -0.132 119.478 119.600 0.016 0.000 2.288 410 M HA 0.228 4.859 4.480 0.252 0.000 0.266 410 M C 2.422 178.804 176.300 0.136 0.000 1.072 410 M CA 0.634 55.980 55.300 0.078 0.000 1.132 410 M CB -0.219 32.424 32.600 0.071 0.000 1.386 410 M HN 0.116 nan 8.290 nan 0.000 0.432 411 L N 0.008 121.209 121.223 -0.036 0.000 2.072 411 L HA 0.013 4.505 4.340 0.252 0.000 0.205 411 L C 1.028 177.942 176.870 0.073 0.000 1.079 411 L CA 0.864 55.621 54.840 -0.139 0.000 0.752 411 L CB -0.022 41.889 42.059 -0.246 0.000 0.906 411 L HN 0.243 nan 8.230 nan 0.000 0.436 412 I N 0.246 120.850 120.570 0.057 0.000 2.750 412 I HA 0.238 4.559 4.170 0.252 0.000 0.279 412 I C -2.381 173.776 176.117 0.066 0.000 1.206 412 I CA -1.741 59.605 61.300 0.076 0.000 1.101 412 I CB 1.035 39.072 38.000 0.062 0.000 1.431 412 I HN -0.214 nan 8.210 nan 0.000 0.551 413 P HA 0.028 nan 4.420 nan 0.000 0.257 413 P C 1.071 178.397 177.300 0.043 0.000 1.189 413 P CA 1.110 64.242 63.100 0.054 0.000 0.780 413 P CB 0.520 32.251 31.700 0.051 0.000 0.772 414 G N 3.984 112.805 108.800 0.036 0.000 2.345 414 G HA2 -0.336 3.775 3.960 0.252 0.000 0.218 414 G HA3 -0.336 3.775 3.960 0.252 0.000 0.218 414 G C 1.092 176.013 174.900 0.036 0.000 1.058 414 G CA 0.114 45.233 45.100 0.032 0.000 0.632 414 G HN 0.663 nan 8.290 nan 0.000 0.508 415 A N 0.445 123.291 122.820 0.042 0.000 2.276 415 A HA 0.517 4.988 4.320 0.252 0.000 0.205 415 A C 1.243 178.854 177.584 0.045 0.000 1.234 415 A CA 1.827 53.892 52.037 0.047 0.000 0.797 415 A CB -0.687 18.347 19.000 0.056 0.000 0.769 415 A HN 1.611 nan 8.150 nan 0.000 0.491 427 G N 0.970 109.756 108.800 -0.024 0.000 3.738 427 G HA2 0.343 4.454 3.960 0.252 0.000 0.241 427 G HA3 0.343 4.454 3.960 0.252 0.000 0.241 427 G C 0.104 174.987 174.900 -0.029 0.000 1.068 427 G CA 0.548 45.632 45.100 -0.027 0.000 0.899 427 G HN 1.467 nan 8.290 nan 0.000 0.519 428 S N 0.560 116.243 115.700 -0.028 0.000 2.443 428 S HA 0.183 4.804 4.470 0.252 0.000 0.284 428 S C 0.153 174.722 174.600 -0.052 0.000 1.206 428 S CA -0.386 57.801 58.200 -0.022 0.000 1.074 428 S CB 1.406 64.610 63.200 0.006 0.000 0.963 428 S HN 0.161 nan 8.310 nan 0.000 0.501 429 D N 3.588 123.964 120.400 -0.041 0.000 2.911 429 D HA 0.008 4.799 4.640 0.252 0.000 0.233 429 D C 0.725 176.997 176.300 -0.048 0.000 1.134 429 D CA 0.011 53.980 54.000 -0.051 0.000 1.011 429 D CB -0.305 40.475 40.800 -0.033 0.000 1.174 429 D HN 0.677 nan 8.370 nan 0.000 0.440 430 S N -0.196 115.464 115.700 -0.066 0.000 2.389 430 S HA -0.072 4.549 4.470 0.252 0.000 0.231 430 S C 1.336 175.922 174.600 -0.024 0.000 1.052 430 S CA 1.029 59.211 58.200 -0.031 0.000 1.053 430 S CB -0.027 63.137 63.200 -0.060 0.000 0.886 430 S HN 0.735 nan 8.310 nan 0.000 0.456 431 G N -0.456 108.307 108.800 -0.063 0.000 2.352 431 G HA2 0.478 4.589 3.960 0.252 0.000 0.283 431 G HA3 0.478 4.589 3.960 0.252 0.000 0.283 431 G C -1.346 173.519 174.900 -0.057 0.000 1.308 431 G CA -0.495 44.582 45.100 -0.038 0.000 0.892 431 G HN 0.586 nan 8.290 nan 0.000 0.504 432 A N -0.602 122.200 122.820 -0.031 0.000 2.286 432 A HA 0.684 5.155 4.320 0.252 0.000 0.286 432 A C 1.534 179.109 177.584 -0.016 0.000 1.097 432 A CA -0.416 51.603 52.037 -0.030 0.000 0.821 432 A CB 0.286 19.275 19.000 -0.017 0.000 1.076 432 A HN 0.812 nan 8.150 nan 0.000 0.490 433 I N 0.169 120.730 120.570 -0.015 0.000 2.226 433 I HA -0.104 4.217 4.170 0.252 0.000 0.245 433 I C 1.689 177.819 176.117 0.022 0.000 1.100 433 I CA 1.633 62.940 61.300 0.012 0.000 1.374 433 I CB -0.843 37.161 38.000 0.006 0.000 1.057 433 I HN 0.732 nan 8.210 nan 0.000 0.413 434 K N 2.804 123.208 120.400 0.008 0.000 2.751 434 K HA 0.069 4.540 4.320 0.252 0.000 0.252 434 K C 0.548 177.150 176.600 0.004 0.000 1.277 434 K CA -0.133 56.157 56.287 0.005 0.000 1.226 434 K CB 0.020 32.520 32.500 -0.000 0.000 1.658 434 K HN 0.292 nan 8.250 nan 0.000 0.303 435 S N -0.632 115.077 115.700 0.014 0.000 2.563 435 S HA 0.085 4.706 4.470 0.252 0.000 0.269 435 S C 1.048 175.647 174.600 -0.001 0.000 1.364 435 S CA -0.291 57.917 58.200 0.013 0.000 1.010 435 S CB 1.200 64.420 63.200 0.033 0.000 0.877 435 S HN 0.448 nan 8.310 nan 0.000 0.549 436 G N 0.046 108.842 108.800 -0.007 0.000 2.992 436 G HA2 0.243 4.354 3.960 0.252 0.000 0.195 436 G HA3 0.243 4.354 3.960 0.252 0.000 0.195 436 G C -0.161 174.723 174.900 -0.026 0.000 2.032 436 G CA -0.134 44.956 45.100 -0.017 0.000 0.831 436 G HN 0.721 nan 8.290 nan 0.000 0.647 437 D N 0.596 120.976 120.400 -0.034 0.000 2.559 437 D HA 0.141 4.932 4.640 0.252 0.000 0.234 437 D C 1.287 177.562 176.300 -0.042 0.000 1.226 437 D CA -0.317 53.656 54.000 -0.046 0.000 0.830 437 D CB 0.329 41.093 40.800 -0.059 0.000 1.028 437 D HN 0.075 nan 8.370 nan 0.000 0.492 438 N N 1.166 119.852 118.700 -0.024 0.000 2.104 438 N HA -0.127 4.765 4.740 0.252 0.000 0.190 438 N C 1.403 176.907 175.510 -0.011 0.000 1.024 438 N CA 0.881 53.925 53.050 -0.010 0.000 0.853 438 N CB 0.057 38.553 38.487 0.015 0.000 1.008 438 N HN 0.248 nan 8.380 nan 0.000 0.424 439 N N 1.371 120.060 118.700 -0.019 0.000 2.188 439 N HA -0.071 4.820 4.740 0.252 0.000 0.184 439 N C 1.883 177.358 175.510 -0.059 0.000 1.018 439 N CA 0.231 53.258 53.050 -0.039 0.000 0.858 439 N CB -0.371 38.082 38.487 -0.056 0.000 0.989 439 N HN 0.277 nan 8.380 nan 0.000 0.426 440 L N 1.339 122.523 121.223 -0.064 0.000 2.056 440 L HA -0.115 4.377 4.340 0.252 0.000 0.207 440 L C 2.331 179.176 176.870 -0.042 0.000 1.078 440 L CA 1.386 56.184 54.840 -0.069 0.000 0.749 440 L CB -0.217 41.794 42.059 -0.080 0.000 0.901 440 L HN 0.189 nan 8.230 nan 0.000 0.433 441 E N -0.121 120.051 120.200 -0.046 0.000 2.058 441 E HA -0.276 4.225 4.350 0.252 0.000 0.194 441 E C 2.050 178.638 176.600 -0.020 0.000 0.997 441 E CA 1.449 57.822 56.400 -0.045 0.000 0.801 441 E CB -0.046 29.624 29.700 -0.050 0.000 0.746 441 E HN 0.601 nan 8.360 nan 0.000 0.450 442 A N 1.007 123.820 122.820 -0.011 0.000 1.898 442 A HA -0.139 4.332 4.320 0.252 0.000 0.216 442 A C 2.222 179.821 177.584 0.024 0.000 1.181 442 A CA 0.908 52.947 52.037 0.005 0.000 0.620 442 A CB -0.611 18.390 19.000 0.002 0.000 0.819 442 A HN 0.353 nan 8.150 nan 0.000 0.442 443 L N -0.589 120.646 121.223 0.021 0.000 2.017 443 L HA -0.270 4.221 4.340 0.252 0.000 0.208 443 L C 2.757 179.728 176.870 0.168 0.000 1.073 443 L CA 1.762 56.655 54.840 0.087 0.000 0.745 443 L CB -0.556 41.540 42.059 0.062 0.000 0.894 443 L HN 0.538 nan 8.230 nan 0.000 0.432 444 C N -0.634 118.733 119.300 0.110 0.000 2.413 444 C HA -0.192 4.419 4.460 0.252 0.000 0.276 444 C C 3.043 178.076 174.990 0.072 0.000 1.236 444 C CA 0.855 59.935 59.018 0.103 0.000 1.735 444 C CB -1.144 26.615 27.740 0.032 0.000 2.031 444 C HN 0.663 nan 8.230 nan 0.000 0.474 445 A N 0.889 123.734 122.820 0.043 0.000 1.897 445 A HA -0.094 4.378 4.320 0.252 0.000 0.215 445 A C 1.721 179.336 177.584 0.051 0.000 1.181 445 A CA 1.592 53.648 52.037 0.032 0.000 0.620 445 A CB -0.367 18.641 19.000 0.013 0.000 0.821 445 A HN 0.687 nan 8.150 nan 0.000 0.443 446 N N -2.865 115.878 118.700 0.073 0.000 2.205 446 N HA 0.148 5.039 4.740 0.252 0.000 0.201 446 N C 0.503 176.098 175.510 0.142 0.000 1.128 446 N CA 0.462 53.562 53.050 0.084 0.000 0.867 446 N CB 0.526 39.053 38.487 0.068 0.000 0.996 446 N HN 0.671 nan 8.380 nan 0.000 0.503 447 Y N -0.028 120.277 120.300 0.007 0.000 3.116 447 Y HA 0.183 4.884 4.550 0.252 0.000 0.220 447 Y C 1.840 177.732 175.900 -0.013 0.000 0.965 447 Y CA 0.228 58.324 58.100 -0.008 0.000 1.476 447 Y CB -0.163 38.284 38.460 -0.021 0.000 1.493 447 Y HN -0.243 nan 8.280 nan 0.000 0.423 448 V N 1.323 121.251 119.914 0.022 0.000 2.255 448 V HA -0.278 3.993 4.120 0.252 0.000 0.247 448 V C 2.249 178.336 176.094 -0.012 0.000 1.051 448 V CA 2.113 64.370 62.300 -0.072 0.000 1.018 448 V CB -1.055 30.853 31.823 0.143 0.000 0.641 448 V HN 0.468 nan 8.190 nan 0.000 0.445 449 L N 1.835 123.095 121.223 0.062 0.000 1.989 449 L HA -0.081 4.410 4.340 0.252 0.000 0.211 449 L C 0.269 177.199 176.870 0.100 0.000 1.071 449 L CA 2.600 57.510 54.840 0.117 0.000 0.749 449 L CB -1.840 40.267 42.059 0.081 0.000 0.890 449 L HN 0.274 nan 8.230 nan 0.000 0.431 450 P HA -0.196 nan 4.420 nan 0.000 0.216 450 P C 2.171 179.431 177.300 -0.066 0.000 1.150 450 P CA 1.685 64.773 63.100 -0.020 0.000 0.837 450 P CB -0.049 31.629 31.700 -0.037 0.000 0.786 451 L N -2.012 119.125 121.223 -0.144 0.000 2.093 451 L HA -0.161 4.330 4.340 0.252 0.000 0.208 451 L C 2.950 179.764 176.870 -0.095 0.000 1.085 451 L CA 1.432 56.158 54.840 -0.190 0.000 0.755 451 L CB -1.143 40.679 42.059 -0.395 0.000 0.904 451 L HN -0.073 nan 8.230 nan 0.000 0.435 452 Y N 1.049 121.287 120.300 -0.103 0.000 2.181 452 Y HA -0.232 4.468 4.550 0.250 0.000 0.288 452 Y C 2.742 178.656 175.900 0.023 0.000 1.146 452 Y CA 1.468 59.574 58.100 0.009 0.000 1.164 452 Y CB -0.164 38.407 38.460 0.186 0.000 0.982 452 Y HN -0.039 nan 8.280 nan 0.000 0.515 453 R N -0.124 120.354 120.500 -0.037 0.000 2.081 453 R HA -0.122 4.369 4.340 0.252 0.000 0.235 453 R C 2.491 178.683 176.300 -0.180 0.000 1.131 453 R CA 1.152 57.180 56.100 -0.120 0.000 0.960 453 R CB -0.591 29.724 30.300 0.024 0.000 0.856 453 R HN 0.443 nan 8.270 nan 0.000 0.436 454 A N 0.544 123.279 122.820 -0.143 0.000 2.015 454 A HA -0.129 4.342 4.320 0.252 0.000 0.219 454 A C 0.426 177.911 177.584 -0.166 0.000 1.163 454 A CA 1.279 53.233 52.037 -0.139 0.000 0.646 454 A CB 0.125 19.050 19.000 -0.126 0.000 0.806 454 A HN 0.269 nan 8.150 nan 0.000 0.448 455 D N -2.299 117.971 120.400 -0.216 0.000 2.337 455 D HA 0.210 5.001 4.640 0.252 0.000 0.238 455 D C -2.365 173.750 176.300 -0.309 0.000 1.331 455 D CA -1.337 52.532 54.000 -0.218 0.000 0.967 455 D CB 1.223 41.933 40.800 -0.151 0.000 1.382 455 D HN -0.021 nan 8.370 nan 0.000 0.549 456 P HA -0.003 nan 4.420 nan 0.000 0.234 456 P C 0.772 177.976 177.300 -0.159 0.000 1.167 456 P CA 0.345 63.076 63.100 -0.614 0.000 0.763 456 P CB 0.356 31.706 31.700 -0.583 0.000 0.835 457 A N -0.273 122.473 122.820 -0.122 0.000 2.308 457 A HA 0.153 4.624 4.320 0.252 0.000 0.217 457 A C 0.983 178.550 177.584 -0.029 0.000 1.216 457 A CA -0.110 51.893 52.037 -0.057 0.000 0.864 457 A CB -0.575 18.369 19.000 -0.092 0.000 0.902 457 A HN 0.131 nan 8.150 nan 0.000 0.499 458 V N 1.270 121.164 119.914 -0.033 0.000 2.763 458 V HA 0.117 4.388 4.120 0.252 0.000 0.306 458 V C -0.185 175.882 176.094 -0.046 0.000 1.059 458 V CA 0.180 62.437 62.300 -0.072 0.000 1.138 458 V CB 0.661 32.408 31.823 -0.126 0.000 0.940 458 V HN 0.527 nan 8.190 nan 0.000 0.489 459 E N 3.870 124.005 120.200 -0.108 0.000 2.249 459 E HA 0.239 4.741 4.350 0.252 0.000 0.263 459 E C 0.560 177.063 176.600 -0.162 0.000 0.950 459 E CA -0.792 55.565 56.400 -0.071 0.000 0.827 459 E CB 1.776 31.444 29.700 -0.053 0.000 1.220 459 E HN 0.597 nan 8.360 nan 0.000 0.411 460 L N 1.837 123.019 121.223 -0.069 0.000 2.021 460 L HA -0.256 4.235 4.340 0.252 0.000 0.215 460 L C 2.343 179.189 176.870 -0.040 0.000 1.074 460 L CA 2.842 57.664 54.840 -0.030 0.000 0.760 460 L CB -1.137 41.028 42.059 0.176 0.000 0.889 460 L HN 0.811 nan 8.230 nan 0.000 0.433 461 T N -4.044 110.465 114.554 -0.075 0.000 2.881 461 T HA -0.223 4.278 4.350 0.252 0.000 0.270 461 T C 1.734 176.343 174.700 -0.151 0.000 1.068 461 T CA 1.428 63.446 62.100 -0.137 0.000 1.131 461 T CB -0.426 68.274 68.868 -0.279 0.000 0.871 461 T HN 0.522 nan 8.240 nan 0.000 0.479 462 Q N 0.584 120.280 119.800 -0.173 0.000 2.123 462 Q HA 0.146 4.638 4.340 0.252 0.000 0.199 462 Q C 2.406 178.255 176.000 -0.253 0.000 0.966 462 Q CA 1.112 56.807 55.803 -0.181 0.000 0.845 462 Q CB -0.358 28.276 28.738 -0.173 0.000 0.907 462 Q HN 0.513 nan 8.270 nan 0.000 0.439 463 L N -0.901 120.092 121.223 -0.383 0.000 2.072 463 L HA -0.050 4.441 4.340 0.252 0.000 0.205 463 L C 0.478 176.886 176.870 -0.770 0.000 1.079 463 L CA 0.845 55.280 54.840 -0.676 0.000 0.752 463 L CB 0.110 41.549 42.059 -1.033 0.000 0.906 463 L HN 0.119 nan 8.230 nan 0.000 0.436 464 F N -0.229 119.679 119.950 -0.070 0.000 2.531 464 F HA 0.289 4.967 4.527 0.251 0.000 0.333 464 F C -1.563 174.135 175.800 -0.170 0.000 1.292 464 F CA -1.679 56.252 58.000 -0.116 0.000 1.184 464 F CB 0.494 39.439 39.000 -0.091 0.000 1.426 464 F HN -0.156 nan 8.300 nan 0.000 0.559 465 P HA -0.133 nan 4.420 nan 0.000 0.220 465 P C 1.719 178.894 177.300 -0.208 0.000 1.148 465 P CA 1.312 64.336 63.100 -0.127 0.000 0.803 465 P CB 0.290 31.922 31.700 -0.112 0.000 0.782 466 G N 0.623 109.204 108.800 -0.366 0.000 2.422 466 G HA2 -0.231 3.880 3.960 0.252 0.000 0.218 466 G HA3 -0.231 3.880 3.960 0.252 0.000 0.218 466 G C 1.501 176.201 174.900 -0.333 0.000 1.146 466 G CA 0.462 45.110 45.100 -0.753 0.000 0.769 466 G HN 0.246 nan 8.290 nan 0.000 0.547 467 L N 1.352 122.500 121.223 -0.125 0.000 2.046 467 L HA 0.174 4.665 4.340 0.252 0.000 0.208 467 L C 3.007 179.895 176.870 0.030 0.000 1.077 467 L CA 2.079 56.909 54.840 -0.016 0.000 0.747 467 L CB -0.691 41.397 42.059 0.048 0.000 0.896 467 L HN 0.215 nan 8.230 nan 0.000 0.432 468 A N -0.354 122.467 122.820 0.002 0.000 1.902 468 A HA -0.124 4.347 4.320 0.252 0.000 0.217 468 A C 2.473 180.069 177.584 0.020 0.000 1.181 468 A CA 1.908 53.960 52.037 0.024 0.000 0.623 468 A CB -1.224 17.665 19.000 -0.185 0.000 0.818 468 A HN 0.586 nan 8.150 nan 0.000 0.443 469 A N -0.196 122.557 122.820 -0.113 0.000 1.902 469 A HA -0.066 4.405 4.320 0.252 0.000 0.217 469 A C 2.178 179.528 177.584 -0.389 0.000 1.181 469 A CA 1.544 53.428 52.037 -0.255 0.000 0.623 469 A CB -0.632 18.152 19.000 -0.359 0.000 0.818 469 A HN 0.485 nan 8.150 nan 0.000 0.443 470 L N -0.851 120.140 121.223 -0.387 0.000 2.046 470 L HA -0.250 4.241 4.340 0.252 0.000 0.208 470 L C 2.760 179.535 176.870 -0.158 0.000 1.077 470 L CA 1.349 55.960 54.840 -0.383 0.000 0.747 470 L CB -0.843 41.060 42.059 -0.261 0.000 0.896 470 L HN 0.493 nan 8.230 nan 0.000 0.432 471 C N -0.083 119.192 119.300 -0.041 0.000 2.432 471 C HA -0.140 4.471 4.460 0.252 0.000 0.277 471 C C 2.783 177.805 174.990 0.053 0.000 1.249 471 C CA 0.443 59.469 59.018 0.015 0.000 1.725 471 C CB -0.796 27.001 27.740 0.095 0.000 2.028 471 C HN 0.427 nan 8.230 nan 0.000 0.477 472 L N 0.758 122.049 121.223 0.114 0.000 2.046 472 L HA -0.165 4.326 4.340 0.252 0.000 0.208 472 L C 2.272 179.243 176.870 0.168 0.000 1.077 472 L CA 1.944 56.885 54.840 0.169 0.000 0.747 472 L CB -0.712 41.494 42.059 0.245 0.000 0.896 472 L HN 0.321 nan 8.230 nan 0.000 0.432 473 D N -0.052 120.420 120.400 0.121 0.000 2.263 473 D HA -0.152 4.639 4.640 0.252 0.000 0.208 473 D C 2.030 178.383 176.300 0.088 0.000 0.971 473 D CA 1.072 55.167 54.000 0.158 0.000 0.867 473 D CB 0.227 41.085 40.800 0.095 0.000 0.929 473 D HN 0.274 nan 8.370 nan 0.000 0.492 474 A N -0.527 122.313 122.820 0.032 0.000 2.067 474 A HA 0.035 4.506 4.320 0.252 0.000 0.217 474 A C 1.059 178.659 177.584 0.026 0.000 1.156 474 A CA 0.573 52.615 52.037 0.008 0.000 0.683 474 A CB -0.336 18.645 19.000 -0.031 0.000 0.808 474 A HN 0.413 nan 8.150 nan 0.000 0.455 475 Q N -2.093 117.738 119.800 0.050 0.000 2.199 475 Q HA 0.734 5.225 4.340 0.252 0.000 0.232 475 Q C 0.227 176.266 176.000 0.065 0.000 0.969 475 Q CA 0.036 55.869 55.803 0.050 0.000 0.925 475 Q CB 1.149 29.919 28.738 0.054 0.000 1.198 475 Q HN 0.074 nan 8.270 nan 0.000 0.494 476 A N 0.420 123.272 122.820 0.054 0.000 2.308 476 A HA 0.604 5.075 4.320 0.252 0.000 0.217 476 A C 0.860 178.480 177.584 0.059 0.000 1.216 476 A CA 0.374 52.443 52.037 0.054 0.000 0.864 476 A CB -0.875 18.149 19.000 0.039 0.000 0.902 476 A HN 1.433 nan 8.150 nan 0.000 0.499 477 G N -0.663 108.177 108.800 0.067 0.000 2.746 477 G HA2 -0.093 4.018 3.960 0.252 0.000 0.685 477 G HA3 -0.093 4.018 3.960 0.252 0.000 0.685 477 G C -0.233 174.702 174.900 0.058 0.000 1.350 477 G CA -0.135 45.006 45.100 0.068 0.000 0.837 477 G HN 0.759 nan 8.290 nan 0.000 0.564 485 R N -0.184 120.315 120.500 -0.003 0.000 2.062 485 R HA 0.290 4.781 4.340 0.252 0.000 0.213 485 R C -0.289 176.007 176.300 -0.006 0.000 1.214 485 R CA 1.396 57.493 56.100 -0.006 0.000 0.951 485 R CB 0.454 30.751 30.300 -0.006 0.000 0.804 485 R HN 0.036 nan 8.270 nan 0.000 0.473 486 V N 0.462 120.373 119.914 -0.005 0.000 2.924 486 V HA 0.228 4.499 4.120 0.252 0.000 0.300 486 V C -1.262 174.831 176.094 -0.001 0.000 1.227 486 V CA -0.921 61.376 62.300 -0.005 0.000 0.954 486 V CB 2.122 33.939 31.823 -0.010 0.000 1.055 486 V HN 0.076 nan 8.190 nan 0.000 0.429 487 V N 3.091 123.005 119.914 -0.000 0.000 2.304 487 V HA 0.328 4.599 4.120 0.252 0.000 0.262 487 V C -0.270 175.826 176.094 0.003 0.000 1.061 487 V CA -0.143 62.160 62.300 0.003 0.000 0.872 487 V CB 1.071 32.896 31.823 0.004 0.000 1.077 487 V HN 0.861 nan 8.190 nan 0.000 0.480 488 D N 5.076 125.478 120.400 0.004 0.000 2.359 488 D HA 0.376 5.167 4.640 0.252 0.000 0.230 488 D C 0.486 176.791 176.300 0.009 0.000 1.118 488 D CA -0.244 53.757 54.000 0.002 0.000 0.844 488 D CB 1.524 42.323 40.800 -0.002 0.000 1.059 488 D HN 0.441 nan 8.370 nan 0.000 0.493 489 M N 1.450 121.055 119.600 0.008 0.000 2.356 489 M HA 0.052 4.683 4.480 0.252 0.000 0.262 489 M C 0.828 177.137 176.300 0.014 0.000 1.097 489 M CA -0.360 54.949 55.300 0.014 0.000 0.991 489 M CB 0.407 33.014 32.600 0.013 0.000 1.450 489 M HN 0.246 nan 8.290 nan 0.000 0.495 490 S N -0.597 115.106 115.700 0.005 0.000 2.579 490 S HA 0.114 4.735 4.470 0.252 0.000 0.275 490 S C 1.258 175.862 174.600 0.005 0.000 1.345 490 S CA -0.119 58.080 58.200 -0.002 0.000 1.031 490 S CB 1.498 64.687 63.200 -0.018 0.000 0.892 490 S HN 0.276 nan 8.310 nan 0.000 0.529 491 S N 2.542 118.242 115.700 -0.000 0.000 2.370 491 S HA -0.064 4.557 4.470 0.252 0.000 0.226 491 S C 2.020 176.603 174.600 -0.028 0.000 1.033 491 S CA 1.670 59.877 58.200 0.011 0.000 1.011 491 S CB -1.443 61.749 63.200 -0.014 0.000 0.852 491 S HN 0.993 nan 8.310 nan 0.000 0.457 492 G N 0.616 109.376 108.800 -0.066 0.000 2.440 492 G HA2 -0.073 4.039 3.960 0.252 0.000 0.218 492 G HA3 -0.073 4.039 3.960 0.252 0.000 0.218 492 G C 1.656 176.544 174.900 -0.020 0.000 1.154 492 G CA 0.981 46.037 45.100 -0.074 0.000 0.767 492 G HN 0.702 nan 8.290 nan 0.000 0.552 493 A N 0.578 123.395 122.820 -0.005 0.000 1.969 493 A HA 0.071 4.542 4.320 0.252 0.000 0.218 493 A C 2.419 180.027 177.584 0.040 0.000 1.169 493 A CA 1.313 53.360 52.037 0.016 0.000 0.635 493 A CB -0.296 18.710 19.000 0.010 0.000 0.810 493 A HN 0.354 nan 8.150 nan 0.000 0.445 494 R N -0.709 119.820 120.500 0.048 0.000 2.148 494 R HA -0.045 4.446 4.340 0.252 0.000 0.227 494 R C 0.725 177.085 176.300 0.100 0.000 1.103 494 R CA 1.008 57.153 56.100 0.076 0.000 0.983 494 R CB -0.035 30.319 30.300 0.091 0.000 0.874 494 R HN 0.411 nan 8.270 nan 0.000 0.451 495 Q N -0.441 119.414 119.800 0.091 0.000 2.201 495 Q HA 0.245 4.736 4.340 0.252 0.000 0.217 495 Q C 1.222 177.275 176.000 0.089 0.000 0.860 495 Q CA 0.039 55.908 55.803 0.110 0.000 0.984 495 Q CB 0.998 29.790 28.738 0.089 0.000 1.095 495 Q HN 0.228 nan 8.270 nan 0.000 0.477 496 A N 0.958 123.830 122.820 0.088 0.000 1.948 496 A HA -0.209 4.262 4.320 0.252 0.000 0.220 496 A C 2.176 179.835 177.584 0.125 0.000 1.177 496 A CA 1.973 54.076 52.037 0.110 0.000 0.636 496 A CB -0.339 18.721 19.000 0.101 0.000 0.815 496 A HN 0.403 nan 8.150 nan 0.000 0.449 497 A N -0.608 122.276 122.820 0.106 0.000 1.898 497 A HA -0.001 4.471 4.320 0.252 0.000 0.216 497 A C 2.206 179.838 177.584 0.079 0.000 1.181 497 A CA 1.376 53.469 52.037 0.092 0.000 0.620 497 A CB -0.546 18.502 19.000 0.080 0.000 0.819 497 A HN 0.509 nan 8.150 nan 0.000 0.442 498 L N -0.126 121.152 121.223 0.092 0.000 2.017 498 L HA -0.160 4.331 4.340 0.252 0.000 0.208 498 L C 2.536 179.438 176.870 0.053 0.000 1.073 498 L CA 1.683 56.574 54.840 0.084 0.000 0.745 498 L CB -0.373 41.763 42.059 0.127 0.000 0.894 498 L HN 0.276 nan 8.230 nan 0.000 0.432 499 V N 0.048 120.005 119.914 0.071 0.000 2.287 499 V HA -0.351 3.921 4.120 0.252 0.000 0.248 499 V C 2.704 178.791 176.094 -0.013 0.000 1.053 499 V CA 2.263 64.616 62.300 0.088 0.000 1.027 499 V CB -0.775 31.142 31.823 0.157 0.000 0.646 499 V HN 0.514 nan 8.190 nan 0.000 0.447 500 R N -0.463 120.032 120.500 -0.007 0.000 2.073 500 R HA -0.184 4.307 4.340 0.252 0.000 0.234 500 R C 2.290 178.433 176.300 -0.262 0.000 1.134 500 R CA 1.910 57.859 56.100 -0.251 0.000 0.952 500 R CB -0.360 29.961 30.300 0.035 0.000 0.850 500 R HN 0.437 nan 8.270 nan 0.000 0.433 501 L N 0.715 121.882 121.223 -0.093 0.000 2.093 501 L HA -0.093 4.398 4.340 0.252 0.000 0.208 501 L C 1.954 178.767 176.870 -0.095 0.000 1.085 501 L CA 1.985 56.785 54.840 -0.066 0.000 0.755 501 L CB -0.625 41.438 42.059 0.007 0.000 0.904 501 L HN 0.152 nan 8.230 nan 0.000 0.435 502 T N -0.148 114.357 114.554 -0.083 0.000 2.708 502 T HA -0.157 4.345 4.350 0.252 0.000 0.266 502 T C 1.926 176.575 174.700 -0.085 0.000 1.037 502 T CA 1.382 63.437 62.100 -0.075 0.000 1.146 502 T CB -0.567 68.274 68.868 -0.045 0.000 0.865 502 T HN 0.508 nan 8.240 nan 0.000 0.435 503 A N 1.184 123.900 122.820 -0.175 0.000 1.908 503 A HA -0.049 4.422 4.320 0.252 0.000 0.218 503 A C 2.217 179.669 177.584 -0.219 0.000 1.181 503 A CA 1.302 53.194 52.037 -0.242 0.000 0.627 503 A CB -0.876 17.677 19.000 -0.745 0.000 0.818 503 A HN 0.351 nan 8.150 nan 0.000 0.445 504 L N -0.298 120.766 121.223 -0.264 0.000 2.083 504 L HA -0.147 4.344 4.340 0.252 0.000 0.209 504 L C 2.517 179.331 176.870 -0.093 0.000 1.083 504 L CA 1.866 56.611 54.840 -0.158 0.000 0.752 504 L CB -0.612 41.366 42.059 -0.135 0.000 0.899 504 L HN 0.375 nan 8.230 nan 0.000 0.433 505 E N -0.332 119.815 120.200 -0.088 0.000 2.051 505 E HA -0.191 4.310 4.350 0.252 0.000 0.192 505 E C 2.311 178.884 176.600 -0.046 0.000 0.991 505 E CA 1.266 57.625 56.400 -0.067 0.000 0.799 505 E CB -0.236 29.422 29.700 -0.070 0.000 0.748 505 E HN 0.417 nan 8.360 nan 0.000 0.449 506 L N 0.295 121.502 121.223 -0.027 0.000 1.976 506 L HA -0.192 4.300 4.340 0.252 0.000 0.209 506 L C 2.673 179.549 176.870 0.010 0.000 1.071 506 L CA 1.101 55.948 54.840 0.012 0.000 0.746 506 L CB -0.452 41.657 42.059 0.083 0.000 0.890 506 L HN 0.128 nan 8.230 nan 0.000 0.432 507 I N -0.215 120.359 120.570 0.007 0.000 2.264 507 I HA -0.301 4.020 4.170 0.252 0.000 0.248 507 I C 2.186 178.302 176.117 -0.001 0.000 1.111 507 I CA 1.154 62.462 61.300 0.014 0.000 1.382 507 I CB -0.450 37.561 38.000 0.018 0.000 1.060 507 I HN 0.377 nan 8.210 nan 0.000 0.418 508 N N 0.817 119.506 118.700 -0.018 0.000 2.396 508 N HA -0.168 4.724 4.740 0.252 0.000 0.180 508 N C 1.870 177.367 175.510 -0.021 0.000 1.028 508 N CA 0.618 53.654 53.050 -0.022 0.000 0.893 508 N CB -0.120 38.345 38.487 -0.037 0.000 0.967 508 N HN 0.197 nan 8.380 nan 0.000 0.440 509 R N 1.140 121.627 120.500 -0.021 0.000 2.293 509 R HA 0.029 4.520 4.340 0.252 0.000 0.219 509 R C 0.393 176.684 176.300 -0.015 0.000 1.091 509 R CA 0.756 56.843 56.100 -0.022 0.000 1.004 509 R CB -0.445 29.841 30.300 -0.024 0.000 0.865 509 R HN -0.008 nan 8.270 nan 0.000 0.469 515 T N 3.247 117.793 114.554 -0.013 0.000 2.765 515 T HA 0.052 4.553 4.350 0.252 0.000 0.275 515 T C -2.104 172.588 174.700 -0.013 0.000 1.007 515 T CA 0.063 62.157 62.100 -0.011 0.000 1.175 515 T CB -0.275 68.583 68.868 -0.018 0.000 0.993 515 T HN 0.116 nan 8.240 nan 0.000 0.510 516 P HA -0.001 nan 4.420 nan 0.000 0.258 516 P C 1.085 178.381 177.300 -0.006 0.000 1.172 516 P CA -0.045 63.052 63.100 -0.005 0.000 0.762 516 P CB 0.337 32.037 31.700 0.000 0.000 0.764 517 V N 3.905 123.811 119.914 -0.013 0.000 2.439 517 V HA -0.277 3.994 4.120 0.252 0.000 0.253 517 V C 2.458 178.554 176.094 0.002 0.000 1.074 517 V CA 2.603 64.890 62.300 -0.021 0.000 1.076 517 V CB -1.521 30.286 31.823 -0.026 0.000 0.664 517 V HN 0.820 nan 8.190 nan 0.000 0.461 518 G N -0.886 107.925 108.800 0.018 0.000 2.408 518 G HA2 -0.267 3.844 3.960 0.252 0.000 0.217 518 G HA3 -0.267 3.844 3.960 0.252 0.000 0.217 518 G C 1.527 176.468 174.900 0.068 0.000 1.150 518 G CA 0.832 45.959 45.100 0.045 0.000 0.776 518 G HN 0.594 nan 8.290 nan 0.000 0.542 519 E N -0.043 120.182 120.200 0.042 0.000 2.106 519 E HA -0.077 4.424 4.350 0.252 0.000 0.192 519 E C 2.574 179.224 176.600 0.084 0.000 0.984 519 E CA 0.823 57.254 56.400 0.052 0.000 0.806 519 E CB -0.021 29.691 29.700 0.019 0.000 0.750 519 E HN 0.247 nan 8.360 nan 0.000 0.458 520 V N 1.279 121.216 119.914 0.038 0.000 2.427 520 V HA -0.247 4.024 4.120 0.252 0.000 0.248 520 V C 2.304 178.433 176.094 0.059 0.000 1.051 520 V CA 1.459 63.768 62.300 0.015 0.000 1.048 520 V CB -0.345 31.445 31.823 -0.055 0.000 0.666 520 V HN 0.346 nan 8.190 nan 0.000 0.456 521 I N -0.683 119.932 120.570 0.076 0.000 2.315 521 I HA -0.238 4.083 4.170 0.252 0.000 0.248 521 I C 2.564 178.790 176.117 0.181 0.000 1.117 521 I CA 1.638 63.014 61.300 0.127 0.000 1.404 521 I CB -0.624 37.442 38.000 0.110 0.000 1.071 521 I HN 0.426 nan 8.210 nan 0.000 0.419 522 H N 1.520 120.640 119.070 0.083 0.000 2.321 522 H HA -0.137 4.570 4.556 0.252 0.000 0.300 522 H C 2.215 177.593 175.328 0.082 0.000 1.087 522 H CA 1.882 57.980 56.048 0.084 0.000 1.319 522 H CB 0.255 30.057 29.762 0.066 0.000 1.379 522 H HN 0.319 nan 8.280 nan 0.000 0.501 523 A N 0.147 123.084 122.820 0.196 0.000 1.933 523 A HA -0.218 4.254 4.320 0.252 0.000 0.218 523 A C 2.266 179.892 177.584 0.070 0.000 1.175 523 A CA 1.830 53.940 52.037 0.122 0.000 0.628 523 A CB -0.935 18.124 19.000 0.098 0.000 0.814 523 A HN 0.664 nan 8.150 nan 0.000 0.444 524 H N -0.090 118.988 119.070 0.012 0.000 2.357 524 H HA -0.082 4.625 4.556 0.250 0.000 0.301 524 H C 1.462 176.802 175.328 0.020 0.000 1.082 524 H CA 1.874 57.929 56.048 0.012 0.000 1.342 524 H CB -0.167 29.601 29.762 0.011 0.000 1.389 524 H HN 0.363 nan 8.280 nan 0.000 0.511 525 D N 0.006 120.344 120.400 -0.102 0.000 2.144 525 D HA -0.081 4.711 4.640 0.252 0.000 0.199 525 D C 2.185 178.428 176.300 -0.096 0.000 0.984 525 D CA 1.367 55.306 54.000 -0.101 0.000 0.834 525 D CB -0.551 40.270 40.800 0.035 0.000 0.955 525 D HN 0.553 nan 8.370 nan 0.000 0.465 526 A N 0.232 122.980 122.820 -0.118 0.000 1.969 526 A HA -0.109 4.363 4.320 0.252 0.000 0.218 526 A C 2.084 179.655 177.584 -0.021 0.000 1.169 526 A CA 0.866 52.860 52.037 -0.071 0.000 0.635 526 A CB -0.544 18.406 19.000 -0.083 0.000 0.810 526 A HN 0.262 nan 8.150 nan 0.000 0.445 527 L N -0.393 120.798 121.223 -0.054 0.000 2.072 527 L HA 0.061 4.552 4.340 0.252 0.000 0.205 527 L C 2.647 179.502 176.870 -0.024 0.000 1.079 527 L CA 2.023 56.851 54.840 -0.021 0.000 0.752 527 L CB -0.782 41.261 42.059 -0.026 0.000 0.906 527 L HN 0.308 nan 8.230 nan 0.000 0.436 528 A N -0.177 122.537 122.820 -0.178 0.000 1.940 528 A HA -0.203 4.268 4.320 0.252 0.000 0.219 528 A C 2.278 179.905 177.584 0.071 0.000 1.176 528 A CA 2.187 54.119 52.037 -0.175 0.000 0.631 528 A CB -0.919 17.737 19.000 -0.573 0.000 0.814 528 A HN 0.524 nan 8.150 nan 0.000 0.446 529 I N -0.714 119.926 120.570 0.116 0.000 2.315 529 I HA -0.235 4.086 4.170 0.252 0.000 0.248 529 I C 2.551 178.756 176.117 0.146 0.000 1.117 529 I CA 1.043 62.464 61.300 0.200 0.000 1.404 529 I CB -0.255 37.840 38.000 0.158 0.000 1.071 529 I HN 0.311 nan 8.210 nan 0.000 0.419 530 Q N -0.252 119.619 119.800 0.119 0.000 2.172 530 Q HA -0.192 4.300 4.340 0.252 0.000 0.200 530 Q C 1.972 178.053 176.000 0.135 0.000 0.964 530 Q CA 1.346 57.216 55.803 0.113 0.000 0.855 530 Q CB -0.636 28.166 28.738 0.107 0.000 0.918 530 Q HN 0.578 nan 8.270 nan 0.000 0.444 531 Y N 2.086 122.410 120.300 0.039 0.000 2.145 531 Y HA -0.228 4.472 4.550 0.250 0.000 0.286 531 Y C 2.254 178.189 175.900 0.059 0.000 1.145 531 Y CA 2.159 60.279 58.100 0.034 0.000 1.148 531 Y CB -0.292 38.169 38.460 0.001 0.000 0.981 531 Y HN 0.238 nan 8.280 nan 0.000 0.507 532 E N -0.139 119.983 120.200 -0.131 0.000 2.058 532 E HA -0.353 4.149 4.350 0.252 0.000 0.194 532 E C 2.373 178.915 176.600 -0.096 0.000 0.997 532 E CA 1.670 57.976 56.400 -0.157 0.000 0.801 532 E CB -0.342 29.468 29.700 0.184 0.000 0.746 532 E HN 0.745 nan 8.360 nan 0.000 0.450 533 Q N -0.378 119.419 119.800 -0.006 0.000 2.050 533 Q HA -0.136 4.355 4.340 0.252 0.000 0.202 533 Q C 2.171 178.147 176.000 -0.040 0.000 0.980 533 Q CA 1.795 57.598 55.803 0.000 0.000 0.840 533 Q CB -0.382 28.377 28.738 0.036 0.000 0.898 533 Q HN 0.407 nan 8.270 nan 0.000 0.424 534 G N 1.047 109.821 108.800 -0.044 0.000 2.418 534 G HA2 -0.274 3.837 3.960 0.252 0.000 0.217 534 G HA3 -0.274 3.837 3.960 0.252 0.000 0.217 534 G C 1.338 176.170 174.900 -0.114 0.000 1.158 534 G CA 0.878 45.949 45.100 -0.048 0.000 0.771 534 G HN 0.397 nan 8.290 nan 0.000 0.545 535 L N 1.652 122.741 121.223 -0.224 0.000 2.042 535 L HA 0.097 4.588 4.340 0.252 0.000 0.210 535 L C 2.732 179.492 176.870 -0.185 0.000 1.076 535 L CA 2.481 57.165 54.840 -0.259 0.000 0.749 535 L CB -0.996 40.783 42.059 -0.467 0.000 0.893 535 L HN 0.152 nan 8.230 nan 0.000 0.432 536 G N -0.370 108.351 108.800 -0.132 0.000 2.421 536 G HA2 -0.239 3.872 3.960 0.252 0.000 0.216 536 G HA3 -0.239 3.872 3.960 0.252 0.000 0.216 536 G C 1.592 176.430 174.900 -0.103 0.000 1.171 536 G CA 1.122 46.167 45.100 -0.090 0.000 0.775 536 G HN 0.455 nan 8.290 nan 0.000 0.543 537 L N -0.521 120.653 121.223 -0.082 0.000 2.046 537 L HA -0.027 4.464 4.340 0.252 0.000 0.208 537 L C 2.717 179.533 176.870 -0.090 0.000 1.077 537 L CA 0.429 55.230 54.840 -0.065 0.000 0.747 537 L CB -0.422 41.612 42.059 -0.042 0.000 0.896 537 L HN 0.182 nan 8.230 nan 0.000 0.432 538 L N 0.067 121.223 121.223 -0.113 0.000 2.056 538 L HA -0.108 4.383 4.340 0.252 0.000 0.207 538 L C 2.634 179.398 176.870 -0.177 0.000 1.078 538 L CA 1.894 56.663 54.840 -0.119 0.000 0.749 538 L CB -0.685 41.308 42.059 -0.110 0.000 0.901 538 L HN 0.154 nan 8.230 nan 0.000 0.433 539 A N -1.554 121.090 122.820 -0.293 0.000 2.019 539 A HA -0.239 4.232 4.320 0.252 0.000 0.219 539 A C 2.208 179.515 177.584 -0.462 0.000 1.164 539 A CA 1.669 53.380 52.037 -0.544 0.000 0.644 539 A CB -0.447 17.910 19.000 -1.071 0.000 0.805 539 A HN 0.612 nan 8.150 nan 0.000 0.449 540 Q N -0.506 119.157 119.800 -0.228 0.000 2.245 540 Q HA -0.001 4.490 4.340 0.252 0.000 0.201 540 Q C 0.408 176.385 176.000 -0.039 0.000 0.955 540 Q CA 0.216 55.989 55.803 -0.049 0.000 0.870 540 Q CB 0.062 28.803 28.738 0.006 0.000 0.945 540 Q HN 0.725 nan 8.270 nan 0.000 0.461 541 Q N -0.536 119.227 119.800 -0.060 0.000 2.300 541 Q HA 0.066 4.557 4.340 0.252 0.000 0.280 541 Q C 0.629 176.613 176.000 -0.026 0.000 1.033 541 Q CA -0.022 55.761 55.803 -0.034 0.000 0.903 541 Q CB 1.073 29.790 28.738 -0.034 0.000 1.195 541 Q HN 0.290 nan 8.270 nan 0.000 0.386 542 A N 4.498 127.312 122.820 -0.009 0.000 1.930 542 A HA -0.095 4.376 4.320 0.252 0.000 0.217 542 A C 0.464 178.047 177.584 -0.001 0.000 1.175 542 A CA 1.115 53.151 52.037 -0.002 0.000 0.627 542 A CB 0.257 19.259 19.000 0.004 0.000 0.815 542 A HN 0.646 nan 8.150 nan 0.000 0.443 543 R N -0.067 120.435 120.500 0.004 0.000 2.412 543 R HA 0.461 4.953 4.340 0.252 0.000 0.304 543 R C -0.101 176.217 176.300 0.031 0.000 1.066 543 R CA -0.039 56.069 56.100 0.014 0.000 0.923 543 R CB 0.882 31.192 30.300 0.018 0.000 1.156 543 R HN 0.542 nan 8.270 nan 0.000 0.513 544 I N -1.728 118.865 120.570 0.038 0.000 4.154 544 I HA 0.379 4.700 4.170 0.252 0.000 0.334 544 I C 0.725 176.934 176.117 0.154 0.000 1.371 544 I CA -0.482 60.872 61.300 0.090 0.000 1.110 544 I CB 0.886 38.918 38.000 0.054 0.000 1.085 544 I HN 0.394 nan 8.210 nan 0.000 0.398 545 G N 1.491 110.329 108.800 0.064 0.000 2.554 545 G HA2 0.172 4.284 3.960 0.252 0.000 0.238 545 G HA3 0.172 4.284 3.960 0.252 0.000 0.238 545 G C 0.719 175.603 174.900 -0.027 0.000 1.259 545 G CA -0.466 44.629 45.100 -0.009 0.000 0.843 545 G HN 0.324 nan 8.290 nan 0.000 0.582 546 L N 2.106 123.179 121.223 -0.249 0.000 2.021 546 L HA -0.182 4.310 4.340 0.252 0.000 0.215 546 L C 2.861 179.687 176.870 -0.072 0.000 1.074 546 L CA 2.350 56.983 54.840 -0.345 0.000 0.760 546 L CB -0.655 41.168 42.059 -0.393 0.000 0.889 546 L HN 0.741 nan 8.230 nan 0.000 0.433 547 G N -1.174 107.596 108.800 -0.051 0.000 2.514 547 G HA2 -0.305 3.806 3.960 0.252 0.000 0.217 547 G HA3 -0.305 3.806 3.960 0.252 0.000 0.217 547 G C 1.459 176.378 174.900 0.030 0.000 1.198 547 G CA 0.982 46.078 45.100 -0.007 0.000 0.780 547 G HN 0.488 nan 8.290 nan 0.000 0.565 548 S N 0.774 116.497 115.700 0.039 0.000 2.547 548 S HA 0.003 4.625 4.470 0.252 0.000 0.235 548 S C 0.966 175.618 174.600 0.086 0.000 0.980 548 S CA 0.442 58.673 58.200 0.052 0.000 0.941 548 S CB -0.042 63.184 63.200 0.043 0.000 0.763 548 S HN 0.451 nan 8.310 nan 0.000 0.532 549 N N 0.525 119.312 118.700 0.146 0.000 2.571 549 N HA 0.155 5.046 4.740 0.252 0.000 0.298 549 N C 0.168 175.836 175.510 0.263 0.000 1.671 549 N CA 0.022 53.193 53.050 0.202 0.000 0.900 549 N CB 0.766 39.425 38.487 0.287 0.000 1.365 549 N HN 0.066 nan 8.380 nan 0.000 0.493 550 T N 1.638 116.287 114.554 0.158 0.000 2.607 550 T HA -0.248 4.253 4.350 0.252 0.000 0.267 550 T C 2.042 176.823 174.700 0.134 0.000 1.049 550 T CA 1.770 63.952 62.100 0.136 0.000 1.162 550 T CB 0.046 68.958 68.868 0.074 0.000 0.863 550 T HN 0.546 nan 8.240 nan 0.000 0.424 551 K N 1.340 121.792 120.400 0.088 0.000 2.057 551 K HA -0.106 4.365 4.320 0.252 0.000 0.207 551 K C 2.403 179.036 176.600 0.054 0.000 1.049 551 K CA 1.348 57.672 56.287 0.061 0.000 0.931 551 K CB -0.249 32.273 32.500 0.038 0.000 0.714 551 K HN 0.148 nan 8.250 nan 0.000 0.440 552 R N 0.162 120.689 120.500 0.044 0.000 2.122 552 R HA -0.162 4.329 4.340 0.252 0.000 0.236 552 R C 2.036 178.301 176.300 -0.058 0.000 1.129 552 R CA 2.379 58.451 56.100 -0.046 0.000 0.925 552 R CB -0.431 29.796 30.300 -0.122 0.000 0.850 552 R HN 0.294 nan 8.270 nan 0.000 0.431 553 F N -0.077 119.910 119.950 0.060 0.000 2.365 553 F HA -0.101 4.576 4.527 0.251 0.000 0.300 553 F C 2.776 178.600 175.800 0.040 0.000 1.090 553 F CA 1.171 59.201 58.000 0.049 0.000 1.408 553 F CB -0.325 38.645 39.000 -0.051 0.000 1.060 553 F HN 0.118 nan 8.300 nan 0.000 0.534 554 S N 0.040 115.843 115.700 0.170 0.000 2.382 554 S HA -0.179 4.442 4.470 0.252 0.000 0.228 554 S C 2.347 176.987 174.600 0.066 0.000 1.027 554 S CA 1.067 59.330 58.200 0.105 0.000 0.991 554 S CB -0.433 62.813 63.200 0.077 0.000 0.823 554 S HN 0.316 nan 8.310 nan 0.000 0.469 555 A N -0.359 122.457 122.820 -0.006 0.000 2.125 555 A HA 0.072 4.543 4.320 0.252 0.000 0.219 555 A C 1.393 178.884 177.584 -0.155 0.000 1.156 555 A CA 0.997 52.974 52.037 -0.101 0.000 0.671 555 A CB -0.668 18.203 19.000 -0.216 0.000 0.794 555 A HN 0.640 nan 8.150 nan 0.000 0.459 556 F N -1.192 118.781 119.950 0.037 0.000 2.641 556 F HA 0.227 4.905 4.527 0.253 0.000 0.302 556 F C 0.791 176.613 175.800 0.037 0.000 1.098 556 F CA -0.125 57.886 58.000 0.018 0.000 1.318 556 F CB 0.044 38.749 39.000 -0.491 0.000 1.035 556 F HN 0.182 nan 8.300 nan 0.000 0.551 557 N N 0.540 119.360 118.700 0.201 0.000 2.747 557 N HA -0.167 4.725 4.740 0.252 0.000 0.249 557 N C -1.183 174.396 175.510 0.116 0.000 1.107 557 N CA 0.349 53.500 53.050 0.168 0.000 0.707 557 N CB -1.260 37.367 38.487 0.233 0.000 1.054 557 N HN 0.024 nan 8.380 nan 0.000 0.555 558 V N 0.234 120.194 119.914 0.075 0.000 2.495 558 V HA 0.593 4.865 4.120 0.252 0.000 0.298 558 V C 0.938 177.069 176.094 0.063 0.000 1.031 558 V CA 0.273 62.597 62.300 0.040 0.000 0.871 558 V CB 1.937 33.734 31.823 -0.043 0.000 0.988 558 V HN 0.389 nan 8.190 nan 0.000 0.432 559 S N 1.299 117.024 115.700 0.042 0.000 2.684 559 S HA 0.230 4.851 4.470 0.252 0.000 0.268 559 S C 0.444 175.049 174.600 0.007 0.000 1.075 559 S CA 0.277 58.497 58.200 0.033 0.000 1.184 559 S CB 0.519 63.744 63.200 0.042 0.000 1.129 559 S HN 0.868 nan 8.310 nan 0.000 0.630 560 S N 0.446 116.154 115.700 0.013 0.000 2.667 560 S HA 0.557 5.178 4.470 0.252 0.000 0.292 560 S C -0.325 174.270 174.600 -0.008 0.000 1.126 560 S CA -0.564 57.647 58.200 0.018 0.000 0.881 560 S CB 1.320 64.566 63.200 0.077 0.000 1.132 560 S HN -0.064 nan 8.310 nan 0.000 0.492 561 D N 0.024 120.418 120.400 -0.010 0.000 2.178 561 D HA -0.083 4.708 4.640 0.252 0.000 0.202 561 D C 1.352 177.657 176.300 0.009 0.000 0.974 561 D CA 1.336 55.310 54.000 -0.043 0.000 0.841 561 D CB -0.264 40.517 40.800 -0.032 0.000 0.953 561 D HN 0.680 nan 8.370 nan 0.000 0.478 562 Y N 2.210 122.483 120.300 -0.046 0.000 2.145 562 Y HA -0.209 4.493 4.550 0.253 0.000 0.286 562 Y C 1.753 177.699 175.900 0.077 0.000 1.145 562 Y CA 1.663 59.762 58.100 -0.003 0.000 1.148 562 Y CB -0.097 38.357 38.460 -0.009 0.000 0.981 562 Y HN -0.197 nan 8.280 nan 0.000 0.507 563 D N 0.008 120.483 120.400 0.125 0.000 2.117 563 D HA -0.219 4.572 4.640 0.252 0.000 0.197 563 D C 2.154 178.484 176.300 0.050 0.000 0.987 563 D CA 1.675 55.721 54.000 0.076 0.000 0.829 563 D CB -0.484 40.377 40.800 0.101 0.000 0.961 563 D HN 0.414 nan 8.370 nan 0.000 0.460 564 M N 0.373 119.961 119.600 -0.021 0.000 2.082 564 M HA -0.148 4.483 4.480 0.252 0.000 0.258 564 M C 1.775 178.056 176.300 -0.031 0.000 1.069 564 M CA 1.148 56.427 55.300 -0.036 0.000 1.102 564 M CB -0.340 32.150 32.600 -0.183 0.000 1.336 564 M HN -0.063 nan 8.290 nan 0.000 0.404 565 L N -1.125 120.013 121.223 -0.142 0.000 2.012 565 L HA -0.251 4.240 4.340 0.252 0.000 0.210 565 L C 2.443 179.111 176.870 -0.336 0.000 1.073 565 L CA 2.091 56.770 54.840 -0.268 0.000 0.748 565 L CB -1.762 40.076 42.059 -0.367 0.000 0.891 565 L HN 0.376 nan 8.230 nan 0.000 0.431 566 Y N -1.404 118.728 120.300 -0.279 0.000 2.200 566 Y HA -0.279 4.423 4.550 0.252 0.000 0.290 566 Y C 2.505 178.291 175.900 -0.190 0.000 1.137 566 Y CA 1.471 59.405 58.100 -0.277 0.000 1.163 566 Y CB -0.512 37.764 38.460 -0.307 0.000 0.988 566 Y HN 0.032 nan 8.280 nan 0.000 0.518 567 F N 0.331 120.248 119.950 -0.056 0.000 2.126 567 F HA -0.268 4.410 4.527 0.252 0.000 0.299 567 F C 1.876 177.624 175.800 -0.087 0.000 1.096 567 F CA 1.515 59.483 58.000 -0.054 0.000 1.255 567 F CB -0.658 38.351 39.000 0.015 0.000 0.997 567 F HN -0.062 nan 8.300 nan 0.000 0.479 568 L N -0.778 120.359 121.223 -0.143 0.000 2.042 568 L HA -0.311 4.180 4.340 0.252 0.000 0.210 568 L C 2.539 179.357 176.870 -0.086 0.000 1.076 568 L CA 1.555 56.291 54.840 -0.174 0.000 0.749 568 L CB -0.978 41.005 42.059 -0.126 0.000 0.893 568 L HN 0.298 nan 8.230 nan 0.000 0.432 569 C N -0.807 118.399 119.300 -0.156 0.000 2.475 569 C HA -0.004 4.608 4.460 0.252 0.000 0.279 569 C C 2.613 177.444 174.990 -0.265 0.000 1.322 569 C CA 0.022 58.909 59.018 -0.219 0.000 1.734 569 C CB -0.587 26.798 27.740 -0.591 0.000 2.005 569 C HN 0.422 nan 8.230 nan 0.000 0.495 570 L N 0.507 121.504 121.223 -0.377 0.000 2.202 570 L HA 0.221 4.712 4.340 0.252 0.000 0.205 570 L C 2.229 178.716 176.870 -0.638 0.000 1.083 570 L CA 1.424 55.921 54.840 -0.571 0.000 0.790 570 L CB -0.698 40.881 42.059 -0.801 0.000 0.942 570 L HN 0.489 nan 8.230 nan 0.000 0.452 571 G N 0.319 108.743 108.800 -0.627 0.000 2.176 571 G HA2 -0.275 3.836 3.960 0.252 0.000 0.232 571 G HA3 -0.275 3.836 3.960 0.252 0.000 0.232 571 G C 0.094 174.933 174.900 -0.102 0.000 0.986 571 G CA 0.122 44.950 45.100 -0.453 0.000 0.643 571 G HN 0.362 nan 8.290 nan 0.000 0.522 572 F N -2.060 117.893 119.950 0.005 0.000 2.842 572 F HA 0.763 5.441 4.527 0.252 0.000 0.319 572 F C -1.470 174.578 175.800 0.412 0.000 1.159 572 F CA -2.268 55.948 58.000 0.361 0.000 0.902 572 F CB 0.681 39.652 39.000 -0.049 0.000 1.311 572 F HN 0.022 nan 8.300 nan 0.000 0.453 573 I N 3.157 124.165 120.570 0.730 0.000 2.448 573 I HA 0.369 4.690 4.170 0.252 0.000 0.281 573 I C -2.706 173.642 176.117 0.385 0.000 1.027 573 I CA -2.274 59.292 61.300 0.443 0.000 1.111 573 I CB 1.692 39.875 38.000 0.304 0.000 1.236 573 I HN 0.379 nan 8.210 nan 0.000 0.452 574 P HA 0.335 nan 4.420 nan 0.000 0.282 574 P C -1.364 175.755 177.300 -0.301 0.000 1.249 574 P CA -0.358 62.618 63.100 -0.207 0.000 0.806 574 P CB 1.475 33.106 31.700 -0.116 0.000 0.984 575 Q N 1.408 120.939 119.800 -0.448 0.000 2.353 575 Q HA 0.378 4.869 4.340 0.252 0.000 0.275 575 Q C -1.643 174.173 176.000 -0.307 0.000 1.029 575 Q CA -0.872 54.735 55.803 -0.327 0.000 0.848 575 Q CB 1.051 29.697 28.738 -0.153 0.000 1.390 575 Q HN 0.379 nan 8.270 nan 0.000 0.401 576 Y N 2.064 122.266 120.300 -0.164 0.000 2.359 576 Y HA 0.364 5.065 4.550 0.252 0.000 0.334 576 Y C -0.140 175.693 175.900 -0.112 0.000 1.058 576 Y CA -0.573 57.435 58.100 -0.154 0.000 1.244 576 Y CB 1.123 39.512 38.460 -0.118 0.000 1.187 576 Y HN 0.584 nan 8.280 nan 0.000 0.510 577 L N 0.000 121.264 121.223 0.068 0.000 2.949 577 L HA 0.000 4.491 4.340 0.252 0.000 0.249 577 L CA 0.000 54.852 54.840 0.021 0.000 0.813 577 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 577 L HN 0.000 nan 8.230 nan 0.000 0.502