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 2gry_1_A DATA FIRST_RESID 169 DATA SEQUENCE EIMCMIRDFR GSLDYRPLXX XXPIDEHRIC VCVRKRPLNK KETQMKDLDV DATA SEQUENCE ITIPSKDVVM VHEPKQKVDL TRYLENQTFR FDYAFDDSAP NEMVYRFTAR DATA SEQUENCE PLVETIFERG MATCFAYGQT GSGKTHTMGG XXXXXXXXXS KGIYALAARD DATA SEQUENCE VFLMLKKPNY KKLELQVYAT FFEIYSGKVF DLLNRKTKLR VLEDGKQQVQ DATA SEQUENCE VVGLQEREVK CVEDVLKLID IGNSCRTXXX XXXXXHSSRS HAVFQIILRR DATA SEQUENCE KGKLHGKFSL IDLAGNERXX XXXXXDRQTR LEGAEINKSL LALKECIRAL DATA SEQUENCE GRNKPHTPFR ASKLTQVLRD SFIGENSRTC MIATISPGMA SCENTLNTLR DATA SEQUENCE YANRV 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 169 E HA 0.000 nan 4.350 nan 0.000 0.291 169 E C 0.000 176.604 176.600 0.007 0.000 1.382 169 E CA 0.000 56.406 56.400 0.009 0.000 0.976 169 E CB 0.000 29.703 29.700 0.006 0.000 0.812 170 I N 1.045 121.616 120.570 0.001 0.000 2.315 170 I HA -0.231 3.945 4.170 0.010 0.000 0.248 170 I C 2.879 179.002 176.117 0.011 0.000 1.117 170 I CA 1.843 63.141 61.300 -0.004 0.000 1.404 170 I CB -0.280 37.712 38.000 -0.012 0.000 1.071 170 I HN 0.251 nan 8.210 nan 0.000 0.419 171 M N -0.110 119.500 119.600 0.018 0.000 2.117 171 M HA -0.203 4.283 4.480 0.010 0.000 0.262 171 M C 2.510 178.831 176.300 0.035 0.000 1.065 171 M CA 1.880 57.197 55.300 0.029 0.000 1.114 171 M CB -1.167 31.448 32.600 0.025 0.000 1.361 171 M HN 0.546 nan 8.290 nan 0.000 0.408 172 C N -0.139 119.178 119.300 0.029 0.000 2.453 172 C HA -0.118 4.348 4.460 0.010 0.000 0.277 172 C C 2.722 177.738 174.990 0.042 0.000 1.262 172 C CA 1.605 60.643 59.018 0.034 0.000 1.718 172 C CB -1.161 26.595 27.740 0.027 0.000 2.031 172 C HN 0.840 nan 8.230 nan 0.000 0.480 173 M N 0.234 119.855 119.600 0.035 0.000 2.195 173 M HA -0.165 4.321 4.480 0.010 0.000 0.260 173 M C 1.814 178.143 176.300 0.049 0.000 1.066 173 M CA 1.988 57.310 55.300 0.037 0.000 1.089 173 M CB -0.271 32.336 32.600 0.013 0.000 1.377 173 M HN 0.372 nan 8.290 nan 0.000 0.411 174 I N -0.645 119.953 120.570 0.046 0.000 2.235 174 I HA -0.230 3.946 4.170 0.010 0.000 0.241 174 I C 2.660 178.843 176.117 0.110 0.000 1.085 174 I CA 0.992 62.328 61.300 0.059 0.000 1.378 174 I CB -0.503 37.544 38.000 0.079 0.000 1.076 174 I HN 0.336 nan 8.210 nan 0.000 0.415 175 R N 1.206 121.760 120.500 0.090 0.000 2.091 175 R HA -0.203 4.143 4.340 0.010 0.000 0.238 175 R C 1.700 178.050 176.300 0.082 0.000 1.136 175 R CA 2.302 58.453 56.100 0.083 0.000 0.959 175 R CB -0.502 29.833 30.300 0.058 0.000 0.856 175 R HN 0.257 nan 8.270 nan 0.000 0.437 176 D N -0.738 119.713 120.400 0.084 0.000 2.310 176 D HA -0.109 4.537 4.640 0.010 0.000 0.212 176 D C 1.210 177.569 176.300 0.097 0.000 0.965 176 D CA 1.084 55.130 54.000 0.077 0.000 0.879 176 D CB -0.132 40.710 40.800 0.071 0.000 0.921 176 D HN 0.431 nan 8.370 nan 0.000 0.510 177 F N 0.537 120.461 119.950 -0.043 0.000 2.383 177 F HA 0.216 4.751 4.527 0.013 0.000 0.287 177 F C 2.198 177.955 175.800 -0.072 0.000 1.069 177 F CA 0.542 58.494 58.000 -0.080 0.000 1.402 177 F CB 0.068 38.972 39.000 -0.160 0.000 1.116 177 F HN -0.220 nan 8.300 nan 0.000 0.549 178 R N 0.357 120.863 120.500 0.009 0.000 2.091 178 R HA -0.122 4.224 4.340 0.010 0.000 0.238 178 R C 2.414 178.727 176.300 0.022 0.000 1.136 178 R CA 1.299 57.413 56.100 0.022 0.000 0.959 178 R CB -1.355 29.071 30.300 0.209 0.000 0.856 178 R HN 0.476 nan 8.270 nan 0.000 0.437 179 G N -0.069 108.743 108.800 0.019 0.000 2.501 179 G HA2 -0.213 3.753 3.960 0.010 0.000 0.220 179 G HA3 -0.213 3.753 3.960 0.010 0.000 0.220 179 G C 1.192 176.072 174.900 -0.034 0.000 1.114 179 G CA 0.725 45.838 45.100 0.020 0.000 0.757 179 G HN 0.246 nan 8.290 nan 0.000 0.559 180 S N -0.320 115.297 115.700 -0.138 0.000 2.524 180 S HA 0.290 4.766 4.470 0.010 0.000 0.216 180 S C 0.824 175.289 174.600 -0.226 0.000 0.987 180 S CA -0.388 57.705 58.200 -0.179 0.000 0.909 180 S CB 0.164 63.224 63.200 -0.235 0.000 0.781 180 S HN 0.219 nan 8.310 nan 0.000 0.521 181 L N 2.171 123.228 121.223 -0.277 0.000 2.397 181 L HA 0.321 4.667 4.340 0.010 0.000 0.271 181 L C 0.052 176.792 176.870 -0.217 0.000 1.148 181 L CA -0.484 54.149 54.840 -0.345 0.000 0.825 181 L CB 0.321 42.034 42.059 -0.577 0.000 1.117 181 L HN -0.027 nan 8.230 nan 0.000 0.456 182 D N 1.808 122.084 120.400 -0.207 0.000 2.441 182 D HA 0.134 4.780 4.640 0.010 0.000 0.221 182 D C -0.837 175.394 176.300 -0.116 0.000 1.156 182 D CA -0.268 53.677 54.000 -0.092 0.000 0.896 182 D CB 0.139 40.900 40.800 -0.065 0.000 1.028 182 D HN 0.128 nan 8.370 nan 0.000 0.509 183 Y N 3.033 123.326 120.300 -0.013 0.000 2.637 183 Y HA 0.185 4.739 4.550 0.006 0.000 0.350 183 Y C 1.115 177.021 175.900 0.009 0.000 1.069 183 Y CA 0.113 58.215 58.100 0.004 0.000 1.397 183 Y CB 0.541 39.008 38.460 0.011 0.000 1.163 183 Y HN 0.112 nan 8.280 nan 0.000 0.527 184 R N 4.713 125.276 120.500 0.105 0.000 2.835 184 R HA 0.242 4.588 4.340 0.010 0.000 0.290 184 R C -2.576 173.766 176.300 0.070 0.000 1.410 184 R CA -1.646 54.498 56.100 0.073 0.000 1.590 184 R CB 0.395 30.712 30.300 0.028 0.000 1.288 184 R HN 0.436 nan 8.270 nan 0.000 0.637 185 P HA 0.018 nan 4.420 nan 0.000 0.273 185 P C -0.089 177.249 177.300 0.064 0.000 1.250 185 P CA -0.527 62.629 63.100 0.093 0.000 0.793 185 P CB 0.910 32.684 31.700 0.124 0.000 1.011 192 I N 1.757 122.473 120.570 0.243 0.000 2.352 192 I HA 0.227 4.403 4.170 0.010 0.000 0.290 192 I C 0.076 176.323 176.117 0.216 0.000 1.036 192 I CA -0.353 61.112 61.300 0.275 0.000 1.336 192 I CB 0.825 38.852 38.000 0.046 0.000 1.407 192 I HN 0.194 nan 8.210 nan 0.000 0.497 193 D N 5.150 125.733 120.400 0.305 0.000 2.264 193 D HA 0.313 4.958 4.640 0.010 0.000 0.249 193 D C 0.390 176.596 176.300 -0.156 0.000 1.070 193 D CA -0.188 53.837 54.000 0.040 0.000 0.912 193 D CB 1.011 41.798 40.800 -0.021 0.000 1.193 193 D HN 0.609 nan 8.370 nan 0.000 0.427 194 E N 1.802 121.855 120.200 -0.245 0.000 2.167 194 E HA 0.274 4.630 4.350 0.010 0.000 0.284 194 E C -0.580 175.793 176.600 -0.378 0.000 1.016 194 E CA -0.645 55.631 56.400 -0.207 0.000 0.817 194 E CB 0.292 29.944 29.700 -0.081 0.000 1.080 194 E HN 0.410 nan 8.360 nan 0.000 0.397 195 H N 1.527 120.664 119.070 0.111 0.000 2.589 195 H HA 0.366 4.927 4.556 0.009 0.000 0.351 195 H C 0.885 176.263 175.328 0.083 0.000 1.074 195 H CA -0.707 55.398 56.048 0.095 0.000 1.203 195 H CB 2.061 31.895 29.762 0.119 0.000 1.558 195 H HN 0.667 nan 8.280 nan 0.000 0.522 196 R N 2.206 122.810 120.500 0.173 0.000 2.081 196 R HA 0.051 4.397 4.340 0.010 0.000 0.235 196 R C -0.009 176.379 176.300 0.147 0.000 1.131 196 R CA 1.240 57.414 56.100 0.123 0.000 0.960 196 R CB 0.241 30.596 30.300 0.091 0.000 0.856 196 R HN 0.512 nan 8.270 nan 0.000 0.436 197 I N 0.366 121.037 120.570 0.168 0.000 2.410 197 I HA 0.194 4.369 4.170 0.010 0.000 0.286 197 I C -0.959 175.249 176.117 0.152 0.000 1.009 197 I CA -0.910 60.483 61.300 0.155 0.000 1.111 197 I CB 1.880 39.947 38.000 0.112 0.000 1.262 197 I HN 0.094 nan 8.210 nan 0.000 0.443 198 C N 8.067 127.476 119.300 0.180 0.000 2.281 198 C HA 0.730 5.195 4.460 0.010 0.000 0.323 198 C C -0.129 174.957 174.990 0.159 0.000 1.270 198 C CA -0.231 58.877 59.018 0.150 0.000 1.559 198 C CB 0.159 28.090 27.740 0.318 0.000 2.239 198 C HN 0.570 nan 8.230 nan 0.000 0.488 199 V N 6.791 126.768 119.914 0.104 0.000 2.417 199 V HA 0.697 4.823 4.120 0.010 0.000 0.291 199 V C 0.404 176.599 176.094 0.168 0.000 1.024 199 V CA -0.330 62.063 62.300 0.155 0.000 0.861 199 V CB 0.925 32.863 31.823 0.191 0.000 0.985 199 V HN 1.115 nan 8.190 nan 0.000 0.436 200 C N 3.382 122.743 119.300 0.101 0.000 3.171 200 C HA 0.950 5.416 4.460 0.010 0.000 0.308 200 C C -0.718 174.177 174.990 -0.159 0.000 1.334 200 C CA -0.672 58.379 59.018 0.054 0.000 1.473 200 C CB 1.353 29.288 27.740 0.325 0.000 1.866 200 C HN 0.602 nan 8.230 nan 0.000 0.465 201 V N 1.573 121.367 119.914 -0.201 0.000 2.680 201 V HA 0.726 4.851 4.120 0.010 0.000 0.309 201 V C -0.269 175.893 176.094 0.113 0.000 1.052 201 V CA -0.426 61.763 62.300 -0.185 0.000 0.908 201 V CB 1.849 33.439 31.823 -0.388 0.000 1.001 201 V HN 0.984 nan 8.190 nan 0.000 0.431 202 R N 3.151 123.731 120.500 0.133 0.000 2.483 202 R HA 0.405 4.751 4.340 0.010 0.000 0.303 202 R C -0.762 175.599 176.300 0.102 0.000 0.987 202 R CA -0.679 55.545 56.100 0.207 0.000 0.881 202 R CB 1.456 31.877 30.300 0.202 0.000 1.177 202 R HN 0.767 nan 8.270 nan 0.000 0.451 203 K N 4.486 124.948 120.400 0.104 0.000 2.276 203 K HA 0.187 4.513 4.320 0.010 0.000 0.283 203 K C -0.351 176.277 176.600 0.047 0.000 1.044 203 K CA -0.507 55.817 56.287 0.062 0.000 0.944 203 K CB 0.765 33.308 32.500 0.072 0.000 1.012 203 K HN 0.649 nan 8.250 nan 0.000 0.472 204 R N 3.755 124.261 120.500 0.009 0.000 2.573 204 R HA 0.501 4.847 4.340 0.010 0.000 0.272 204 R C -2.525 173.764 176.300 -0.019 0.000 1.009 204 R CA -1.845 54.239 56.100 -0.026 0.000 1.059 204 R CB 0.608 30.866 30.300 -0.070 0.000 1.112 204 R HN 0.333 nan 8.270 nan 0.000 0.517 205 P HA 0.046 nan 4.420 nan 0.000 0.274 205 P C -0.357 176.930 177.300 -0.022 0.000 1.246 205 P CA -0.442 62.648 63.100 -0.016 0.000 0.795 205 P CB 0.550 32.238 31.700 -0.021 0.000 1.006 206 L N 1.944 123.162 121.223 -0.008 0.000 2.540 206 L HA -0.022 4.324 4.340 0.010 0.000 0.276 206 L C 1.444 178.303 176.870 -0.019 0.000 1.212 206 L CA 0.037 54.871 54.840 -0.010 0.000 0.893 206 L CB -0.589 41.470 42.059 0.001 0.000 1.138 206 L HN 0.522 nan 8.230 nan 0.000 0.491 207 N N 2.332 121.018 118.700 -0.024 0.000 2.347 207 N HA 0.214 4.960 4.740 0.010 0.000 0.253 207 N C 0.881 176.381 175.510 -0.017 0.000 1.274 207 N CA 0.065 53.099 53.050 -0.026 0.000 0.941 207 N CB 0.411 38.879 38.487 -0.031 0.000 1.200 207 N HN 0.419 nan 8.380 nan 0.000 0.514 208 K N -0.970 119.420 120.400 -0.016 0.000 2.211 208 K HA -0.123 4.203 4.320 0.010 0.000 0.204 208 K C 2.293 178.887 176.600 -0.009 0.000 1.047 208 K CA 2.236 58.516 56.287 -0.011 0.000 0.935 208 K CB -1.710 30.784 32.500 -0.010 0.000 0.728 208 K HN 0.796 nan 8.250 nan 0.000 0.452 209 K N 1.205 121.599 120.400 -0.010 0.000 2.021 209 K HA -0.041 4.285 4.320 0.010 0.000 0.205 209 K C 2.213 178.809 176.600 -0.007 0.000 1.047 209 K CA 1.474 57.756 56.287 -0.009 0.000 0.943 209 K CB -0.667 31.827 32.500 -0.010 0.000 0.725 209 K HN 0.731 nan 8.250 nan 0.000 0.439 210 E N 0.111 120.306 120.200 -0.009 0.000 2.130 210 E HA -0.150 4.206 4.350 0.010 0.000 0.196 210 E C 2.316 178.914 176.600 -0.003 0.000 0.998 210 E CA 1.828 58.224 56.400 -0.007 0.000 0.806 210 E CB -0.249 29.446 29.700 -0.008 0.000 0.738 210 E HN 0.570 nan 8.360 nan 0.000 0.459 211 T N -0.067 114.485 114.554 -0.003 0.000 2.746 211 T HA -0.194 4.161 4.350 0.010 0.000 0.267 211 T C 2.161 176.861 174.700 0.000 0.000 1.039 211 T CA 1.804 63.904 62.100 -0.000 0.000 1.142 211 T CB -0.244 68.624 68.868 -0.001 0.000 0.866 211 T HN 0.382 nan 8.240 nan 0.000 0.444 212 Q N 0.255 120.054 119.800 -0.001 0.000 2.424 212 Q HA 0.313 4.659 4.340 0.010 0.000 0.204 212 Q C 1.786 177.785 176.000 -0.001 0.000 0.933 212 Q CA 0.384 56.186 55.803 -0.001 0.000 0.929 212 Q CB -0.437 28.300 28.738 -0.002 0.000 1.037 212 Q HN 0.381 nan 8.270 nan 0.000 0.511 213 M N 0.026 119.625 119.600 -0.002 0.000 2.581 213 M HA 0.114 4.599 4.480 0.010 0.000 0.224 213 M C 1.697 177.997 176.300 -0.001 0.000 1.171 213 M CA 0.988 56.286 55.300 -0.002 0.000 0.993 213 M CB -0.456 32.142 32.600 -0.004 0.000 1.685 213 M HN 0.714 nan 8.290 nan 0.000 0.479 214 K N -0.734 119.667 120.400 0.001 0.000 3.580 214 K HA -0.250 4.076 4.320 0.010 0.000 0.288 214 K C 0.307 176.910 176.600 0.005 0.000 1.160 214 K CA 1.936 58.225 56.287 0.003 0.000 1.053 214 K CB -2.563 29.938 32.500 0.003 0.000 1.362 214 K HN 0.530 nan 8.250 nan 0.000 0.436 215 D N -0.013 120.389 120.400 0.003 0.000 2.474 215 D HA 0.320 4.965 4.640 0.010 0.000 0.232 215 D C 0.423 176.728 176.300 0.009 0.000 1.177 215 D CA 0.359 54.361 54.000 0.003 0.000 0.876 215 D CB 0.261 41.060 40.800 -0.001 0.000 1.208 215 D HN 0.530 nan 8.370 nan 0.000 0.464 216 L N 2.053 123.283 121.223 0.011 0.000 2.334 216 L HA 0.268 4.614 4.340 0.010 0.000 0.275 216 L C 0.102 176.989 176.870 0.028 0.000 1.036 216 L CA -0.949 53.905 54.840 0.023 0.000 0.807 216 L CB 1.576 43.649 42.059 0.024 0.000 1.231 216 L HN 0.392 nan 8.230 nan 0.000 0.438 217 D N 1.697 122.127 120.400 0.049 0.000 2.380 217 D HA 0.175 4.821 4.640 0.010 0.000 0.230 217 D C 0.487 176.835 176.300 0.081 0.000 1.154 217 D CA -0.365 53.670 54.000 0.057 0.000 0.859 217 D CB 1.621 42.466 40.800 0.074 0.000 1.045 217 D HN 0.289 nan 8.370 nan 0.000 0.495 218 V N 2.037 121.954 119.914 0.005 0.000 3.514 218 V HA 0.396 4.522 4.120 0.010 0.000 0.301 218 V C 0.356 176.208 176.094 -0.403 0.000 1.346 218 V CA -0.219 62.023 62.300 -0.095 0.000 1.156 218 V CB -0.714 31.060 31.823 -0.082 0.000 1.029 218 V HN 0.287 nan 8.190 nan 0.000 0.428 219 I N 0.659 121.110 120.570 -0.197 0.000 2.498 219 I HA 0.615 4.791 4.170 0.010 0.000 0.290 219 I C -0.125 176.023 176.117 0.051 0.000 1.032 219 I CA 0.147 61.345 61.300 -0.169 0.000 1.073 219 I CB 2.317 40.287 38.000 -0.049 0.000 1.251 219 I HN 0.023 nan 8.210 nan 0.000 0.426 220 T N 6.835 121.480 114.554 0.150 0.000 2.824 220 T HA 0.603 4.959 4.350 0.010 0.000 0.282 220 T C -0.212 174.601 174.700 0.189 0.000 0.993 220 T CA -0.258 62.013 62.100 0.285 0.000 0.967 220 T CB 1.067 70.220 68.868 0.475 0.000 0.960 220 T HN 0.231 nan 8.240 nan 0.000 0.441 221 I N 5.941 126.614 120.570 0.172 0.000 2.361 221 I HA 0.251 4.427 4.170 0.010 0.000 0.282 221 I C -1.434 174.740 176.117 0.097 0.000 1.075 221 I CA -2.111 59.264 61.300 0.124 0.000 1.205 221 I CB 1.831 39.901 38.000 0.117 0.000 1.406 221 I HN 0.446 nan 8.210 nan 0.000 0.481 222 P HA 0.109 nan 4.420 nan 0.000 0.251 222 P C 0.334 177.588 177.300 -0.076 0.000 1.223 222 P CA 0.390 63.367 63.100 -0.204 0.000 0.796 222 P CB 0.896 32.390 31.700 -0.343 0.000 1.068 223 S N -1.792 113.897 115.700 -0.018 0.000 2.638 223 S HA 0.535 5.011 4.470 0.010 0.000 0.274 223 S C 1.063 175.649 174.600 -0.022 0.000 1.157 223 S CA -0.052 58.136 58.200 -0.020 0.000 0.826 223 S CB 1.144 64.325 63.200 -0.033 0.000 1.139 223 S HN -0.118 nan 8.310 nan 0.000 0.474 224 K N 0.292 120.667 120.400 -0.042 0.000 2.442 224 K HA 0.023 4.348 4.320 0.010 0.000 0.198 224 K C 0.928 177.453 176.600 -0.125 0.000 1.042 224 K CA 2.136 58.370 56.287 -0.089 0.000 0.958 224 K CB -0.554 31.901 32.500 -0.074 0.000 0.766 224 K HN 0.645 nan 8.250 nan 0.000 0.474 225 D N -2.455 117.899 120.400 -0.077 0.000 2.267 225 D HA 0.145 4.791 4.640 0.010 0.000 0.297 225 D C -0.769 175.543 176.300 0.019 0.000 1.087 225 D CA 0.116 54.075 54.000 -0.067 0.000 0.864 225 D CB 1.125 41.880 40.800 -0.076 0.000 1.557 225 D HN 0.073 nan 8.370 nan 0.000 0.523 226 V N 1.626 121.560 119.914 0.034 0.000 2.513 226 V HA 0.526 4.651 4.120 0.010 0.000 0.299 226 V C -0.362 175.815 176.094 0.139 0.000 1.035 226 V CA -0.798 61.550 62.300 0.081 0.000 0.889 226 V CB 2.026 33.868 31.823 0.032 0.000 0.988 226 V HN -0.114 nan 8.190 nan 0.000 0.440 227 V N 6.065 126.121 119.914 0.235 0.000 2.384 227 V HA 0.505 4.631 4.120 0.010 0.000 0.287 227 V C -0.076 176.177 176.094 0.265 0.000 1.020 227 V CA -0.464 61.986 62.300 0.251 0.000 0.850 227 V CB 1.550 33.563 31.823 0.317 0.000 0.987 227 V HN 0.794 nan 8.190 nan 0.000 0.436 228 M N 4.848 124.574 119.600 0.210 0.000 2.205 228 M HA 0.537 5.022 4.480 0.010 0.000 0.344 228 M C -0.980 175.382 176.300 0.103 0.000 1.085 228 M CA -0.683 54.752 55.300 0.224 0.000 1.001 228 M CB 1.961 34.760 32.600 0.332 0.000 1.626 228 M HN 0.346 nan 8.290 nan 0.000 0.442 229 V N 3.466 123.442 119.914 0.102 0.000 2.370 229 V HA 0.274 4.400 4.120 0.010 0.000 0.279 229 V C -0.696 175.351 176.094 -0.079 0.000 1.029 229 V CA -0.674 61.593 62.300 -0.055 0.000 0.870 229 V CB 0.505 32.379 31.823 0.085 0.000 0.984 229 V HN 0.867 nan 8.190 nan 0.000 0.451 230 H N 1.039 120.096 119.070 -0.022 0.000 2.675 230 H HA 0.545 5.107 4.556 0.009 0.000 0.258 230 H C -0.354 174.903 175.328 -0.118 0.000 1.271 230 H CA -0.612 55.350 56.048 -0.143 0.000 1.462 230 H CB 0.381 29.913 29.762 -0.384 0.000 1.467 230 H HN 0.624 nan 8.280 nan 0.000 0.501 231 E N 3.922 124.106 120.200 -0.027 0.000 2.257 231 E HA 0.157 4.513 4.350 0.010 0.000 0.278 231 E C -2.389 174.149 176.600 -0.104 0.000 1.049 231 E CA -2.236 54.133 56.400 -0.050 0.000 0.876 231 E CB 0.793 30.470 29.700 -0.039 0.000 1.035 231 E HN 0.381 nan 8.360 nan 0.000 0.419 232 P HA 0.097 nan 4.420 nan 0.000 0.271 232 P C -0.998 176.146 177.300 -0.260 0.000 1.216 232 P CA 0.106 63.099 63.100 -0.178 0.000 0.771 232 P CB 0.720 32.360 31.700 -0.100 0.000 0.864 233 K N 2.060 122.170 120.400 -0.484 0.000 2.480 233 K HA 0.478 4.804 4.320 0.010 0.000 0.258 233 K C -0.855 175.464 176.600 -0.468 0.000 0.990 233 K CA -0.762 55.205 56.287 -0.532 0.000 0.857 233 K CB 2.886 34.876 32.500 -0.850 0.000 1.384 233 K HN 0.442 nan 8.250 nan 0.000 0.446 234 Q N 1.615 121.287 119.800 -0.214 0.000 2.305 234 Q HA 0.298 4.644 4.340 0.010 0.000 0.271 234 Q C -1.160 174.879 176.000 0.065 0.000 1.046 234 Q CA -0.613 55.158 55.803 -0.053 0.000 0.798 234 Q CB 1.990 30.708 28.738 -0.034 0.000 1.286 234 Q HN 0.388 nan 8.270 nan 0.000 0.435 235 K N 1.416 121.908 120.400 0.153 0.000 2.117 235 K HA 0.146 4.471 4.320 0.010 0.000 0.240 235 K C 0.651 177.295 176.600 0.075 0.000 1.031 235 K CA -0.364 56.010 56.287 0.144 0.000 0.909 235 K CB 0.874 33.462 32.500 0.147 0.000 1.097 235 K HN 0.431 nan 8.250 nan 0.000 0.492 236 V N 1.533 121.481 119.914 0.058 0.000 2.809 236 V HA -0.166 3.959 4.120 0.010 0.000 0.256 236 V C 0.982 177.095 176.094 0.031 0.000 1.080 236 V CA 2.191 64.514 62.300 0.037 0.000 1.102 236 V CB -0.606 31.235 31.823 0.030 0.000 0.705 236 V HN 0.823 nan 8.190 nan 0.000 0.475 237 D N -1.148 119.273 120.400 0.035 0.000 2.340 237 D HA 0.018 4.664 4.640 0.010 0.000 0.220 237 D C 1.147 177.466 176.300 0.032 0.000 1.039 237 D CA 0.186 54.203 54.000 0.029 0.000 0.866 237 D CB 0.008 40.822 40.800 0.024 0.000 0.913 237 D HN 0.438 nan 8.370 nan 0.000 0.523 238 L N -1.533 119.714 121.223 0.039 0.000 4.126 238 L HA -0.154 4.192 4.340 0.010 0.000 0.410 238 L C -0.332 176.566 176.870 0.047 0.000 0.804 238 L CA 0.469 55.330 54.840 0.035 0.000 2.157 238 L CB -2.372 39.702 42.059 0.024 0.000 1.460 238 L HN 0.012 nan 8.230 nan 0.000 0.573 239 T N 2.487 117.082 114.554 0.068 0.000 2.817 239 T HA 0.265 4.621 4.350 0.010 0.000 0.295 239 T C 0.666 175.447 174.700 0.135 0.000 0.958 239 T CA 0.038 62.194 62.100 0.093 0.000 1.157 239 T CB 0.487 69.413 68.868 0.098 0.000 0.898 239 T HN 0.141 nan 8.240 nan 0.000 0.536 240 R N 2.633 123.192 120.500 0.099 0.000 2.428 240 R HA 0.598 4.944 4.340 0.010 0.000 0.294 240 R C -0.709 175.676 176.300 0.142 0.000 1.000 240 R CA -0.818 55.316 56.100 0.057 0.000 0.960 240 R CB 1.006 31.305 30.300 -0.002 0.000 1.076 240 R HN 0.778 nan 8.270 nan 0.000 0.475 241 Y N -1.287 119.006 120.300 -0.011 0.000 2.670 241 Y HA 0.540 5.096 4.550 0.009 0.000 0.334 241 Y C -1.586 174.289 175.900 -0.040 0.000 1.185 241 Y CA -1.471 56.617 58.100 -0.021 0.000 1.053 241 Y CB 1.192 39.643 38.460 -0.015 0.000 1.298 241 Y HN 0.306 nan 8.280 nan 0.000 0.459 242 L N 2.141 123.411 121.223 0.079 0.000 2.295 242 L HA 0.429 4.775 4.340 0.010 0.000 0.285 242 L C -0.326 176.609 176.870 0.108 0.000 1.035 242 L CA -0.678 54.127 54.840 -0.059 0.000 0.806 242 L CB 1.799 43.717 42.059 -0.235 0.000 1.214 242 L HN 0.780 nan 8.230 nan 0.000 0.426 243 E N 3.959 124.188 120.200 0.049 0.000 2.001 243 E HA 0.073 4.429 4.350 0.010 0.000 0.279 243 E C -0.650 175.987 176.600 0.060 0.000 1.045 243 E CA -0.324 56.153 56.400 0.128 0.000 0.833 243 E CB 0.501 30.268 29.700 0.111 0.000 1.077 243 E HN 0.407 nan 8.360 nan 0.000 0.397 244 N N 4.561 123.294 118.700 0.056 0.000 2.437 244 N HA 0.114 4.860 4.740 0.010 0.000 0.259 244 N C -1.316 174.224 175.510 0.050 0.000 0.983 244 N CA -0.161 52.917 53.050 0.047 0.000 0.937 244 N CB 1.103 39.613 38.487 0.038 0.000 1.122 244 N HN 0.582 nan 8.380 nan 0.000 0.499 245 Q N 1.381 121.222 119.800 0.069 0.000 2.325 245 Q HA 0.249 4.594 4.340 0.010 0.000 0.270 245 Q C -0.719 175.307 176.000 0.043 0.000 1.020 245 Q CA -0.597 55.215 55.803 0.016 0.000 0.785 245 Q CB 2.365 31.157 28.738 0.090 0.000 1.259 245 Q HN 0.369 nan 8.270 nan 0.000 0.452 246 T N 2.257 116.741 114.554 -0.117 0.000 2.824 246 T HA 0.679 5.034 4.350 0.010 0.000 0.280 246 T C -1.287 173.239 174.700 -0.289 0.000 0.995 246 T CA -0.295 61.777 62.100 -0.047 0.000 1.009 246 T CB 0.313 69.167 68.868 -0.023 0.000 0.955 246 T HN 0.307 nan 8.240 nan 0.000 0.452 247 F N 2.789 122.747 119.950 0.012 0.000 2.532 247 F HA 0.602 5.134 4.527 0.009 0.000 0.321 247 F C 0.474 176.162 175.800 -0.186 0.000 1.089 247 F CA -1.096 56.844 58.000 -0.099 0.000 0.926 247 F CB 1.896 40.917 39.000 0.036 0.000 1.168 247 F HN 0.352 nan 8.300 nan 0.000 0.459 248 R N 2.708 123.048 120.500 -0.267 0.000 2.387 248 R HA 0.689 5.035 4.340 0.010 0.000 0.314 248 R C -1.742 174.184 176.300 -0.623 0.000 0.958 248 R CA -0.301 55.630 56.100 -0.283 0.000 0.846 248 R CB 0.861 31.043 30.300 -0.196 0.000 1.147 248 R HN 0.585 nan 8.270 nan 0.000 0.447 249 F N 0.465 120.398 119.950 -0.029 0.000 2.740 249 F HA 0.296 4.828 4.527 0.009 0.000 0.357 249 F C 1.243 176.933 175.800 -0.184 0.000 1.141 249 F CA -0.749 57.208 58.000 -0.072 0.000 1.044 249 F CB 1.014 39.995 39.000 -0.031 0.000 1.430 249 F HN 0.470 nan 8.300 nan 0.000 0.518 250 D N -0.541 119.837 120.400 -0.037 0.000 2.144 250 D HA -0.096 4.550 4.640 0.010 0.000 0.200 250 D C -0.559 175.327 176.300 -0.691 0.000 0.978 250 D CA 2.052 55.807 54.000 -0.408 0.000 0.833 250 D CB 0.039 40.503 40.800 -0.561 0.000 0.961 250 D HN 0.282 nan 8.370 nan 0.000 0.470 251 Y N -1.442 118.814 120.300 -0.073 0.000 2.609 251 Y HA 0.547 5.102 4.550 0.008 0.000 0.336 251 Y C -0.646 175.003 175.900 -0.417 0.000 1.129 251 Y CA -1.328 56.574 58.100 -0.330 0.000 1.040 251 Y CB 2.016 40.171 38.460 -0.509 0.000 1.310 251 Y HN -0.193 nan 8.280 nan 0.000 0.460 252 A N 1.693 124.248 122.820 -0.443 0.000 2.422 252 A HA 0.862 5.188 4.320 0.010 0.000 0.302 252 A C -2.100 175.170 177.584 -0.523 0.000 1.041 252 A CA -0.605 51.228 52.037 -0.340 0.000 0.708 252 A CB 0.675 19.642 19.000 -0.055 0.000 1.257 252 A HN 0.509 nan 8.150 nan 0.000 0.414 253 F N 1.608 121.598 119.950 0.067 0.000 2.449 253 F HA 0.414 4.946 4.527 0.009 0.000 0.342 253 F C 0.481 176.320 175.800 0.066 0.000 1.127 253 F CA -0.753 57.284 58.000 0.063 0.000 0.975 253 F CB 1.803 40.842 39.000 0.064 0.000 1.146 253 F HN 0.770 nan 8.300 nan 0.000 0.444 254 D N -0.110 120.427 120.400 0.228 0.000 2.384 254 D HA 0.047 4.692 4.640 0.010 0.000 0.244 254 D C 0.746 177.137 176.300 0.152 0.000 1.251 254 D CA -0.373 53.731 54.000 0.173 0.000 0.961 254 D CB 0.570 41.470 40.800 0.166 0.000 1.116 254 D HN 0.560 nan 8.370 nan 0.000 0.484 255 D N -1.778 118.689 120.400 0.111 0.000 2.378 255 D HA -0.106 4.540 4.640 0.010 0.000 0.227 255 D C 0.837 177.170 176.300 0.056 0.000 1.012 255 D CA 0.643 54.686 54.000 0.072 0.000 0.905 255 D CB -0.476 40.355 40.800 0.052 0.000 0.895 255 D HN 0.274 nan 8.370 nan 0.000 0.532 256 S N -1.739 114.006 115.700 0.076 0.000 2.666 256 S HA 0.488 4.964 4.470 0.010 0.000 0.239 256 S C 0.868 175.518 174.600 0.082 0.000 1.031 256 S CA -0.288 57.949 58.200 0.062 0.000 1.015 256 S CB 0.022 63.251 63.200 0.048 0.000 0.981 256 S HN 0.365 nan 8.310 nan 0.000 0.547 257 A N 4.285 127.174 122.820 0.115 0.000 2.522 257 A HA 0.538 4.864 4.320 0.010 0.000 0.256 257 A C -1.885 175.741 177.584 0.069 0.000 1.086 257 A CA -0.951 51.161 52.037 0.126 0.000 0.763 257 A CB -0.355 18.771 19.000 0.210 0.000 1.024 257 A HN 0.457 nan 8.150 nan 0.000 0.502 258 P HA 0.169 nan 4.420 nan 0.000 0.276 258 P C 0.336 177.629 177.300 -0.012 0.000 1.252 258 P CA -0.596 62.526 63.100 0.037 0.000 0.802 258 P CB 0.651 32.370 31.700 0.031 0.000 1.035 259 N N 0.670 119.349 118.700 -0.035 0.000 2.094 259 N HA -0.186 4.560 4.740 0.010 0.000 0.191 259 N C 1.447 176.914 175.510 -0.072 0.000 1.023 259 N CA 1.490 54.480 53.050 -0.101 0.000 0.857 259 N CB -0.403 37.974 38.487 -0.185 0.000 1.013 259 N HN 0.560 nan 8.380 nan 0.000 0.426 260 E N -0.076 120.101 120.200 -0.038 0.000 2.204 260 E HA -0.139 4.217 4.350 0.010 0.000 0.194 260 E C 1.875 178.513 176.600 0.062 0.000 0.989 260 E CA 0.490 56.906 56.400 0.027 0.000 0.824 260 E CB -0.092 29.611 29.700 0.005 0.000 0.756 260 E HN 0.413 nan 8.360 nan 0.000 0.477 261 M N 0.646 120.269 119.600 0.037 0.000 2.132 261 M HA -0.150 4.336 4.480 0.010 0.000 0.263 261 M C 2.163 178.498 176.300 0.057 0.000 1.065 261 M CA 1.273 56.641 55.300 0.112 0.000 1.122 261 M CB 0.149 32.847 32.600 0.164 0.000 1.365 261 M HN -0.031 nan 8.290 nan 0.000 0.411 262 V N -0.150 119.599 119.914 -0.275 0.000 2.307 262 V HA -0.284 3.841 4.120 0.010 0.000 0.245 262 V C 2.206 178.161 176.094 -0.231 0.000 1.045 262 V CA 2.030 63.880 62.300 -0.750 0.000 1.024 262 V CB -1.186 30.195 31.823 -0.736 0.000 0.651 262 V HN 0.622 nan 8.190 nan 0.000 0.449 263 Y N 1.737 121.913 120.300 -0.207 0.000 2.151 263 Y HA -0.321 4.234 4.550 0.009 0.000 0.284 263 Y C 2.760 178.597 175.900 -0.105 0.000 1.166 263 Y CA 2.368 60.392 58.100 -0.127 0.000 1.163 263 Y CB -0.446 37.934 38.460 -0.133 0.000 0.974 263 Y HN 0.138 nan 8.280 nan 0.000 0.511 264 R N -0.680 119.620 120.500 -0.334 0.000 2.103 264 R HA -0.217 4.129 4.340 0.010 0.000 0.242 264 R C 1.364 177.266 176.300 -0.663 0.000 1.142 264 R CA 2.265 58.016 56.100 -0.582 0.000 0.960 264 R CB -0.657 29.288 30.300 -0.591 0.000 0.858 264 R HN 0.425 nan 8.270 nan 0.000 0.439 265 F N -0.476 119.347 119.950 -0.213 0.000 2.727 265 F HA 0.134 4.666 4.527 0.008 0.000 0.302 265 F C 1.883 177.597 175.800 -0.143 0.000 1.097 265 F CA 0.752 58.572 58.000 -0.300 0.000 1.330 265 F CB 0.703 39.296 39.000 -0.678 0.000 1.084 265 F HN 0.196 nan 8.300 nan 0.000 0.578 266 T N -3.588 110.982 114.554 0.027 0.000 3.447 266 T HA 0.377 4.733 4.350 0.010 0.000 0.218 266 T C 2.034 176.787 174.700 0.088 0.000 0.972 266 T CA 0.636 62.811 62.100 0.126 0.000 1.264 266 T CB -0.658 68.307 68.868 0.161 0.000 1.284 266 T HN -0.089 nan 8.240 nan 0.000 0.361 267 A N 1.176 124.024 122.820 0.046 0.000 1.975 267 A HA 0.262 4.588 4.320 0.010 0.000 0.215 267 A C 2.486 180.110 177.584 0.067 0.000 1.170 267 A CA 1.279 53.457 52.037 0.234 0.000 0.656 267 A CB -0.732 18.465 19.000 0.329 0.000 0.821 267 A HN 0.544 nan 8.150 nan 0.000 0.449 268 R N 0.249 120.427 120.500 -0.537 0.000 2.096 268 R HA -0.125 4.221 4.340 0.010 0.000 0.240 268 R C -1.036 175.168 176.300 -0.160 0.000 1.139 268 R CA 2.098 57.872 56.100 -0.543 0.000 0.952 268 R CB -1.139 28.603 30.300 -0.930 0.000 0.854 268 R HN 0.369 nan 8.270 nan 0.000 0.436 269 P HA -0.099 nan 4.420 nan 0.000 0.225 269 P C 0.658 177.937 177.300 -0.035 0.000 1.148 269 P CA 1.106 64.173 63.100 -0.055 0.000 0.779 269 P CB 0.031 31.719 31.700 -0.020 0.000 0.780 270 L N -2.007 119.189 121.223 -0.045 0.000 2.509 270 L HA 0.007 4.352 4.340 0.010 0.000 0.222 270 L C 2.066 178.810 176.870 -0.210 0.000 1.123 270 L CA 0.290 55.010 54.840 -0.199 0.000 0.856 270 L CB -0.494 41.307 42.059 -0.428 0.000 0.985 270 L HN -0.153 nan 8.230 nan 0.000 0.456 271 V N 0.804 120.747 119.914 0.048 0.000 2.427 271 V HA -0.265 3.860 4.120 0.010 0.000 0.248 271 V C 3.034 179.244 176.094 0.193 0.000 1.051 271 V CA 2.267 64.682 62.300 0.192 0.000 1.048 271 V CB -0.793 31.193 31.823 0.271 0.000 0.666 271 V HN 0.638 nan 8.190 nan 0.000 0.456 272 E N -0.264 119.999 120.200 0.105 0.000 2.153 272 E HA -0.287 4.069 4.350 0.010 0.000 0.194 272 E C 2.123 178.776 176.600 0.088 0.000 0.988 272 E CA 1.924 58.389 56.400 0.108 0.000 0.811 272 E CB -1.296 28.442 29.700 0.062 0.000 0.746 272 E HN 0.685 nan 8.360 nan 0.000 0.466 273 T N 0.768 115.318 114.554 -0.007 0.000 2.699 273 T HA -0.166 4.190 4.350 0.010 0.000 0.268 273 T C 2.183 176.842 174.700 -0.067 0.000 1.036 273 T CA 1.930 63.994 62.100 -0.061 0.000 1.147 273 T CB -0.525 68.251 68.868 -0.154 0.000 0.862 273 T HN 0.743 nan 8.240 nan 0.000 0.446 274 I N -2.110 118.405 120.570 -0.092 0.000 2.617 274 I HA 0.093 4.269 4.170 0.010 0.000 0.256 274 I C 1.909 177.942 176.117 -0.141 0.000 1.167 274 I CA 1.181 62.389 61.300 -0.154 0.000 1.469 274 I CB -0.535 37.344 38.000 -0.200 0.000 1.098 274 I HN 0.041 nan 8.210 nan 0.000 0.436 275 F N 2.135 122.041 119.950 -0.073 0.000 2.259 275 F HA 0.007 4.540 4.527 0.010 0.000 0.298 275 F C 2.187 178.076 175.800 0.149 0.000 1.088 275 F CA 1.192 59.133 58.000 -0.097 0.000 1.358 275 F CB -0.254 38.290 39.000 -0.759 0.000 1.040 275 F HN 0.080 nan 8.300 nan 0.000 0.505 276 E N 0.284 120.606 120.200 0.204 0.000 2.512 276 E HA 0.018 4.374 4.350 0.010 0.000 0.195 276 E C 0.173 176.747 176.600 -0.043 0.000 1.083 276 E CA 0.027 56.504 56.400 0.129 0.000 0.873 276 E CB -0.065 29.692 29.700 0.095 0.000 0.897 276 E HN 0.247 nan 8.360 nan 0.000 0.514 277 R N -1.631 118.756 120.500 -0.188 0.000 3.762 277 R HA -0.112 4.234 4.340 0.010 0.000 0.328 277 R C 0.407 176.585 176.300 -0.203 0.000 1.164 277 R CA 0.306 56.182 56.100 -0.373 0.000 0.861 277 R CB -2.291 27.748 30.300 -0.435 0.000 1.408 277 R HN 0.263 nan 8.270 nan 0.000 0.502 278 G N 0.207 108.919 108.800 -0.146 0.000 2.531 278 G HA2 0.697 4.663 3.960 0.010 0.000 0.313 278 G HA3 0.697 4.663 3.960 0.010 0.000 0.313 278 G C 0.038 174.852 174.900 -0.143 0.000 1.238 278 G CA -0.709 44.316 45.100 -0.125 0.000 0.994 278 G HN -0.042 nan 8.290 nan 0.000 0.493 279 M N 0.649 120.166 119.600 -0.139 0.000 2.167 279 M HA 0.579 5.065 4.480 0.010 0.000 0.333 279 M C -0.135 176.046 176.300 -0.198 0.000 1.030 279 M CA -1.034 54.173 55.300 -0.154 0.000 0.963 279 M CB 1.034 33.552 32.600 -0.136 0.000 1.589 279 M HN 0.562 nan 8.290 nan 0.000 0.431 280 A N 2.729 125.381 122.820 -0.280 0.000 2.350 280 A HA 0.953 5.279 4.320 0.010 0.000 0.324 280 A C -0.125 177.314 177.584 -0.241 0.000 1.118 280 A CA -0.506 51.276 52.037 -0.426 0.000 0.783 280 A CB 1.134 19.532 19.000 -1.002 0.000 1.236 280 A HN 0.826 nan 8.150 nan 0.000 0.457 281 T N -2.026 112.461 114.554 -0.111 0.000 2.900 281 T HA 0.600 4.955 4.350 0.010 0.000 0.295 281 T C -0.914 173.845 174.700 0.098 0.000 1.044 281 T CA -0.725 61.364 62.100 -0.018 0.000 0.995 281 T CB 1.215 69.971 68.868 -0.187 0.000 1.072 281 T HN 1.318 nan 8.240 nan 0.000 0.473 282 C N 3.348 122.648 119.300 0.000 0.000 2.432 282 C HA 0.782 5.247 4.460 0.010 0.000 0.334 282 C C -1.535 173.353 174.990 -0.169 0.000 1.155 282 C CA -0.878 58.191 59.018 0.086 0.000 1.335 282 C CB -1.027 26.849 27.740 0.227 0.000 1.964 282 C HN 0.841 nan 8.230 nan 0.000 0.444 283 F N 4.109 124.178 119.950 0.197 0.000 2.450 283 F HA 0.677 5.210 4.527 0.009 0.000 0.332 283 F C 0.667 176.573 175.800 0.177 0.000 1.093 283 F CA -0.390 57.722 58.000 0.187 0.000 1.003 283 F CB 1.594 40.715 39.000 0.203 0.000 1.151 283 F HN 0.750 nan 8.300 nan 0.000 0.474 284 A N 3.487 126.506 122.820 0.332 0.000 2.258 284 A HA 0.578 4.904 4.320 0.010 0.000 0.316 284 A C -1.878 175.877 177.584 0.285 0.000 1.279 284 A CA -0.508 51.678 52.037 0.249 0.000 0.876 284 A CB 0.094 19.174 19.000 0.134 0.000 1.170 284 A HN 0.731 nan 8.150 nan 0.000 0.520 285 Y N 2.217 122.591 120.300 0.122 0.000 2.376 285 Y HA 0.647 5.202 4.550 0.009 0.000 0.340 285 Y C 0.268 176.169 175.900 0.001 0.000 0.965 285 Y CA 0.434 58.569 58.100 0.057 0.000 1.078 285 Y CB 1.727 40.213 38.460 0.043 0.000 1.193 285 Y HN 1.273 nan 8.280 nan 0.000 0.452 286 G N 4.483 112.898 108.800 -0.641 0.000 2.341 286 G HA2 0.172 4.138 3.960 0.010 0.000 0.293 286 G HA3 0.172 4.138 3.960 0.010 0.000 0.293 286 G C -1.864 172.820 174.900 -0.361 0.000 1.298 286 G CA -0.783 44.037 45.100 -0.466 0.000 0.868 286 G HN 0.892 nan 8.290 nan 0.000 0.540 287 Q N -0.360 119.306 119.800 -0.224 0.000 2.417 287 Q HA 0.522 4.868 4.340 0.010 0.000 0.241 287 Q C -0.101 175.833 176.000 -0.109 0.000 1.008 287 Q CA 0.171 55.878 55.803 -0.160 0.000 0.901 287 Q CB 0.439 29.112 28.738 -0.109 0.000 1.259 287 Q HN 0.392 nan 8.270 nan 0.000 0.489 288 T N 1.649 116.151 114.554 -0.087 0.000 2.871 288 T HA 0.302 4.658 4.350 0.010 0.000 0.296 288 T C 1.028 175.701 174.700 -0.045 0.000 0.998 288 T CA 0.962 63.028 62.100 -0.056 0.000 1.162 288 T CB 0.070 68.911 68.868 -0.045 0.000 0.947 288 T HN 0.977 nan 8.240 nan 0.000 0.536 289 G N 2.368 111.148 108.800 -0.034 0.000 2.194 289 G HA2 -0.323 3.642 3.960 0.010 0.000 0.236 289 G HA3 -0.323 3.642 3.960 0.010 0.000 0.236 289 G C 1.117 175.996 174.900 -0.034 0.000 0.987 289 G CA 0.516 45.598 45.100 -0.030 0.000 0.635 289 G HN 0.955 nan 8.290 nan 0.000 0.520 290 S N -0.423 115.254 115.700 -0.038 0.000 2.501 290 S HA 0.456 4.932 4.470 0.010 0.000 0.220 290 S C 1.909 176.494 174.600 -0.025 0.000 0.997 290 S CA 1.363 59.541 58.200 -0.036 0.000 0.919 290 S CB 0.544 63.717 63.200 -0.045 0.000 0.778 290 S HN 2.316 nan 8.310 nan 0.000 0.523 291 G N 1.093 109.887 108.800 -0.010 0.000 2.155 291 G HA2 -0.158 3.808 3.960 0.010 0.000 0.130 291 G HA3 -0.158 3.808 3.960 0.010 0.000 0.130 291 G C 0.586 175.520 174.900 0.055 0.000 1.027 291 G CA 0.066 45.179 45.100 0.021 0.000 0.705 291 G HN 0.415 nan 8.290 nan 0.000 0.496 292 K N -0.107 120.312 120.400 0.032 0.000 2.002 292 K HA -0.054 4.272 4.320 0.010 0.000 0.209 292 K C 2.528 179.135 176.600 0.012 0.000 1.048 292 K CA 1.949 58.256 56.287 0.034 0.000 0.930 292 K CB -0.274 32.252 32.500 0.043 0.000 0.714 292 K HN 0.287 nan 8.250 nan 0.000 0.438 293 T N -0.054 114.515 114.554 0.024 0.000 2.777 293 T HA -0.162 4.194 4.350 0.010 0.000 0.266 293 T C 1.707 176.383 174.700 -0.039 0.000 1.040 293 T CA 1.520 63.620 62.100 0.001 0.000 1.141 293 T CB -0.388 68.502 68.868 0.038 0.000 0.868 293 T HN 0.378 nan 8.240 nan 0.000 0.444 294 H N 0.959 119.986 119.070 -0.073 0.000 2.390 294 H HA -0.103 4.458 4.556 0.009 0.000 0.298 294 H C 2.095 177.345 175.328 -0.129 0.000 1.106 294 H CA 2.043 58.039 56.048 -0.087 0.000 1.297 294 H CB -0.252 29.474 29.762 -0.060 0.000 1.375 294 H HN 0.214 nan 8.280 nan 0.000 0.509 295 T N 0.209 114.710 114.554 -0.088 0.000 2.809 295 T HA -0.058 4.298 4.350 0.010 0.000 0.260 295 T C 1.890 176.411 174.700 -0.299 0.000 1.039 295 T CA 1.329 63.338 62.100 -0.151 0.000 1.141 295 T CB 0.041 68.883 68.868 -0.043 0.000 0.869 295 T HN 0.236 nan 8.240 nan 0.000 0.437 296 M N 0.603 119.983 119.600 -0.366 0.000 2.299 296 M HA 0.274 4.760 4.480 0.010 0.000 0.264 296 M C 2.640 178.240 176.300 -1.167 0.000 1.095 296 M CA 1.291 56.150 55.300 -0.736 0.000 1.165 296 M CB -1.421 30.810 32.600 -0.616 0.000 1.349 296 M HN 0.365 nan 8.290 nan 0.000 0.446 297 G N -1.006 107.360 108.800 -0.724 0.000 2.724 297 G HA2 0.446 4.412 3.960 0.010 0.000 0.205 297 G HA3 0.446 4.412 3.960 0.010 0.000 0.205 297 G C 0.663 175.385 174.900 -0.296 0.000 1.112 297 G CA 0.578 45.386 45.100 -0.487 0.000 0.793 297 G HN 0.732 nan 8.290 nan 0.000 0.526 309 K N 1.793 122.077 120.400 -0.194 0.000 2.358 309 K HA 0.715 5.040 4.320 0.010 0.000 0.200 309 K C 0.877 177.298 176.600 -0.299 0.000 1.030 309 K CA 0.317 56.470 56.287 -0.222 0.000 1.097 309 K CB -0.099 32.295 32.500 -0.177 0.000 0.862 309 K HN 0.847 nan 8.250 nan 0.000 0.534 310 G N -0.146 108.454 108.800 -0.333 0.000 2.572 310 G HA2 0.407 4.372 3.960 0.010 0.000 0.261 310 G HA3 0.407 4.372 3.960 0.010 0.000 0.261 310 G C 0.953 175.587 174.900 -0.443 0.000 1.197 310 G CA -0.498 44.353 45.100 -0.414 0.000 0.870 310 G HN 0.212 nan 8.290 nan 0.000 0.548 311 I N 0.121 120.409 120.570 -0.471 0.000 2.286 311 I HA -0.187 3.989 4.170 0.010 0.000 0.248 311 I C 2.182 178.071 176.117 -0.380 0.000 1.115 311 I CA 0.967 62.033 61.300 -0.390 0.000 1.392 311 I CB -0.200 37.664 38.000 -0.227 0.000 1.065 311 I HN 0.494 nan 8.210 nan 0.000 0.418 312 Y N 0.846 120.883 120.300 -0.438 0.000 2.102 312 Y HA -0.307 4.249 4.550 0.010 0.000 0.280 312 Y C 2.669 178.257 175.900 -0.519 0.000 1.178 312 Y CA 1.073 58.819 58.100 -0.590 0.000 1.146 312 Y CB -1.549 36.343 38.460 -0.946 0.000 0.968 312 Y HN 0.159 nan 8.280 nan 0.000 0.504 313 A N -0.201 122.436 122.820 -0.305 0.000 1.929 313 A HA -0.038 4.288 4.320 0.010 0.000 0.216 313 A C 2.343 179.763 177.584 -0.274 0.000 1.176 313 A CA 1.153 53.035 52.037 -0.257 0.000 0.628 313 A CB -1.022 17.839 19.000 -0.231 0.000 0.816 313 A HN 0.441 nan 8.150 nan 0.000 0.444 314 L N -0.707 120.254 121.223 -0.437 0.000 2.093 314 L HA -0.166 4.180 4.340 0.010 0.000 0.208 314 L C 3.084 179.600 176.870 -0.590 0.000 1.085 314 L CA 0.995 55.432 54.840 -0.671 0.000 0.755 314 L CB -0.594 40.719 42.059 -1.244 0.000 0.904 314 L HN 0.431 nan 8.230 nan 0.000 0.435 315 A N 0.279 122.855 122.820 -0.406 0.000 1.877 315 A HA -0.177 4.148 4.320 0.010 0.000 0.216 315 A C 2.571 180.118 177.584 -0.060 0.000 1.186 315 A CA 1.769 53.780 52.037 -0.043 0.000 0.620 315 A CB -0.784 18.131 19.000 -0.142 0.000 0.822 315 A HN 0.382 nan 8.150 nan 0.000 0.443 316 A N -0.422 122.324 122.820 -0.122 0.000 1.908 316 A HA -0.219 4.107 4.320 0.010 0.000 0.218 316 A C 2.259 179.846 177.584 0.005 0.000 1.181 316 A CA 1.867 53.844 52.037 -0.099 0.000 0.627 316 A CB -0.583 18.427 19.000 0.017 0.000 0.818 316 A HN 0.558 nan 8.150 nan 0.000 0.445 317 R N -0.375 120.153 120.500 0.047 0.000 2.097 317 R HA -0.206 4.140 4.340 0.010 0.000 0.236 317 R C 1.552 177.918 176.300 0.110 0.000 1.135 317 R CA 2.146 58.313 56.100 0.112 0.000 0.934 317 R CB -0.482 29.816 30.300 -0.005 0.000 0.846 317 R HN 0.484 nan 8.270 nan 0.000 0.431 318 D N -0.161 120.281 120.400 0.070 0.000 2.178 318 D HA -0.115 4.531 4.640 0.010 0.000 0.201 318 D C 1.961 178.305 176.300 0.073 0.000 0.980 318 D CA 0.870 54.928 54.000 0.096 0.000 0.842 318 D CB -0.138 40.767 40.800 0.175 0.000 0.948 318 D HN 0.104 nan 8.370 nan 0.000 0.472 319 V N 0.722 120.662 119.914 0.043 0.000 2.287 319 V HA -0.258 3.868 4.120 0.010 0.000 0.248 319 V C 2.111 178.207 176.094 0.002 0.000 1.053 319 V CA 1.438 63.769 62.300 0.053 0.000 1.027 319 V CB -0.570 31.132 31.823 -0.201 0.000 0.646 319 V HN 0.083 nan 8.190 nan 0.000 0.447 320 F N -0.601 119.419 119.950 0.118 0.000 2.293 320 F HA -0.027 4.505 4.527 0.009 0.000 0.300 320 F C 2.035 177.857 175.800 0.038 0.000 1.086 320 F CA 0.960 59.003 58.000 0.072 0.000 1.375 320 F CB -0.672 38.347 39.000 0.032 0.000 1.045 320 F HN 0.070 nan 8.300 nan 0.000 0.516 321 L N -1.257 120.064 121.223 0.164 0.000 2.068 321 L HA -0.171 4.174 4.340 0.010 0.000 0.204 321 L C 2.558 179.426 176.870 -0.004 0.000 1.076 321 L CA 0.805 55.690 54.840 0.075 0.000 0.753 321 L CB -0.582 41.510 42.059 0.055 0.000 0.910 321 L HN 0.072 nan 8.230 nan 0.000 0.439 322 M N -0.373 119.162 119.600 -0.109 0.000 2.144 322 M HA -0.254 4.232 4.480 0.010 0.000 0.260 322 M C 2.393 178.519 176.300 -0.290 0.000 1.067 322 M CA 1.714 56.808 55.300 -0.344 0.000 1.095 322 M CB -0.845 31.218 32.600 -0.894 0.000 1.365 322 M HN 0.236 nan 8.290 nan 0.000 0.406 323 L N 0.418 121.566 121.223 -0.125 0.000 2.191 323 L HA -0.177 4.169 4.340 0.010 0.000 0.212 323 L C 2.353 179.287 176.870 0.107 0.000 1.103 323 L CA 1.601 56.499 54.840 0.097 0.000 0.769 323 L CB -0.369 41.826 42.059 0.226 0.000 0.908 323 L HN 0.055 nan 8.230 nan 0.000 0.438 324 K N -1.502 118.938 120.400 0.068 0.000 2.365 324 K HA 0.065 4.391 4.320 0.010 0.000 0.197 324 K C 0.931 177.551 176.600 0.032 0.000 1.042 324 K CA 0.150 56.469 56.287 0.053 0.000 0.987 324 K CB -0.369 32.157 32.500 0.043 0.000 0.779 324 K HN 0.243 nan 8.250 nan 0.000 0.484 325 K N 1.744 122.161 120.400 0.029 0.000 2.436 325 K HA 0.048 4.373 4.320 0.010 0.000 0.275 325 K C -1.758 174.815 176.600 -0.044 0.000 0.999 325 K CA -0.881 55.403 56.287 -0.005 0.000 0.980 325 K CB 0.512 33.014 32.500 0.002 0.000 0.919 325 K HN 0.202 nan 8.250 nan 0.000 0.484 326 P HA -0.199 nan 4.420 nan 0.000 0.218 326 P C 0.496 177.711 177.300 -0.141 0.000 1.148 326 P CA 1.299 64.349 63.100 -0.082 0.000 0.822 326 P CB 0.042 31.698 31.700 -0.073 0.000 0.784 327 N N -0.378 118.145 118.700 -0.295 0.000 2.137 327 N HA -0.186 4.559 4.740 0.010 0.000 0.190 327 N C 1.782 177.053 175.510 -0.398 0.000 1.017 327 N CA 1.480 54.248 53.050 -0.470 0.000 0.859 327 N CB -1.006 36.939 38.487 -0.903 0.000 1.002 327 N HN 0.457 nan 8.380 nan 0.000 0.428 328 Y N -0.023 120.276 120.300 -0.002 0.000 2.535 328 Y HA 0.106 4.661 4.550 0.009 0.000 0.266 328 Y C 2.352 178.270 175.900 0.031 0.000 1.088 328 Y CA -0.142 57.977 58.100 0.031 0.000 1.285 328 Y CB 0.099 38.563 38.460 0.006 0.000 1.166 328 Y HN -0.171 nan 8.280 nan 0.000 0.525 329 K N 1.653 122.125 120.400 0.119 0.000 2.113 329 K HA -0.200 4.126 4.320 0.010 0.000 0.208 329 K C 2.126 178.764 176.600 0.063 0.000 1.047 329 K CA 1.774 58.109 56.287 0.081 0.000 0.928 329 K CB -0.709 31.815 32.500 0.040 0.000 0.716 329 K HN 0.458 nan 8.250 nan 0.000 0.446 330 K N 0.273 120.700 120.400 0.045 0.000 2.459 330 K HA 0.275 4.601 4.320 0.010 0.000 0.193 330 K C 1.991 178.621 176.600 0.049 0.000 1.030 330 K CA 1.116 57.424 56.287 0.035 0.000 1.026 330 K CB -0.496 32.012 32.500 0.014 0.000 0.809 330 K HN 0.465 nan 8.250 nan 0.000 0.504 331 L N -0.092 121.174 121.223 0.072 0.000 2.492 331 L HA 0.085 4.430 4.340 0.010 0.000 0.223 331 L C 0.132 177.030 176.870 0.046 0.000 1.132 331 L CA 0.264 55.145 54.840 0.067 0.000 0.850 331 L CB -0.164 41.945 42.059 0.083 0.000 0.966 331 L HN 0.497 nan 8.230 nan 0.000 0.454 332 E N 0.300 120.529 120.200 0.049 0.000 2.476 332 E HA -0.211 4.145 4.350 0.010 0.000 0.251 332 E C -0.237 176.386 176.600 0.038 0.000 1.130 332 E CA 0.048 56.474 56.400 0.043 0.000 0.736 332 E CB -1.545 28.179 29.700 0.040 0.000 1.298 332 E HN 0.401 nan 8.360 nan 0.000 0.400 333 L N 0.686 121.925 121.223 0.028 0.000 2.417 333 L HA 0.233 4.579 4.340 0.010 0.000 0.268 333 L C 0.821 177.709 176.870 0.030 0.000 1.158 333 L CA 0.441 55.280 54.840 -0.002 0.000 0.819 333 L CB 0.643 42.655 42.059 -0.079 0.000 1.112 333 L HN 0.137 nan 8.230 nan 0.000 0.458 334 Q N 1.205 121.033 119.800 0.047 0.000 2.394 334 Q HA 0.596 4.942 4.340 0.010 0.000 0.273 334 Q C -1.431 174.555 176.000 -0.023 0.000 1.089 334 Q CA -0.777 55.028 55.803 0.004 0.000 0.812 334 Q CB 3.168 31.922 28.738 0.028 0.000 1.353 334 Q HN 0.335 nan 8.270 nan 0.000 0.438 335 V N 2.160 121.957 119.914 -0.195 0.000 2.459 335 V HA 0.529 4.655 4.120 0.010 0.000 0.295 335 V C -1.189 174.714 176.094 -0.319 0.000 1.029 335 V CA -0.664 61.561 62.300 -0.126 0.000 0.874 335 V CB 0.772 32.554 31.823 -0.068 0.000 0.985 335 V HN 0.644 nan 8.190 nan 0.000 0.438 336 Y N 1.602 121.897 120.300 -0.008 0.000 2.576 336 Y HA 0.830 5.386 4.550 0.010 0.000 0.346 336 Y C 0.195 176.061 175.900 -0.058 0.000 1.018 336 Y CA -0.821 57.273 58.100 -0.011 0.000 1.050 336 Y CB 2.373 40.818 38.460 -0.026 0.000 1.280 336 Y HN 0.754 nan 8.280 nan 0.000 0.474 337 A N 0.904 123.771 122.820 0.078 0.000 2.435 337 A HA 0.849 5.175 4.320 0.010 0.000 0.304 337 A C -0.716 176.747 177.584 -0.200 0.000 1.064 337 A CA -0.601 51.338 52.037 -0.164 0.000 0.727 337 A CB 1.287 20.187 19.000 -0.167 0.000 1.284 337 A HN 0.714 nan 8.150 nan 0.000 0.415 338 T N -1.622 112.700 114.554 -0.386 0.000 2.907 338 T HA 0.771 5.127 4.350 0.010 0.000 0.292 338 T C -1.309 173.171 174.700 -0.367 0.000 1.043 338 T CA -0.583 61.404 62.100 -0.187 0.000 1.003 338 T CB 1.524 70.413 68.868 0.036 0.000 1.084 338 T HN 0.927 nan 8.240 nan 0.000 0.483 339 F N 3.495 123.325 119.950 -0.200 0.000 2.617 339 F HA 0.696 5.229 4.527 0.010 0.000 0.325 339 F C -1.758 174.089 175.800 0.079 0.000 1.179 339 F CA -2.486 55.406 58.000 -0.181 0.000 0.965 339 F CB 1.299 40.274 39.000 -0.042 0.000 1.232 339 F HN 0.818 nan 8.300 nan 0.000 0.461 340 F N 2.458 122.554 119.950 0.244 0.000 2.664 340 F HA 0.807 5.340 4.527 0.010 0.000 0.317 340 F C -1.292 174.607 175.800 0.165 0.000 1.108 340 F CA -1.182 56.895 58.000 0.127 0.000 0.957 340 F CB 1.543 40.604 39.000 0.102 0.000 1.365 340 F HN 0.424 nan 8.300 nan 0.000 0.475 341 E N 1.115 121.548 120.200 0.388 0.000 2.277 341 E HA 0.692 5.048 4.350 0.010 0.000 0.266 341 E C -1.640 175.269 176.600 0.515 0.000 0.901 341 E CA -0.951 55.654 56.400 0.342 0.000 0.782 341 E CB 2.842 32.703 29.700 0.268 0.000 1.228 341 E HN 0.715 nan 8.360 nan 0.000 0.424 342 I N 2.771 123.606 120.570 0.442 0.000 2.355 342 I HA 0.279 4.454 4.170 0.010 0.000 0.288 342 I C -1.391 174.941 176.117 0.359 0.000 0.999 342 I CA -0.950 60.615 61.300 0.441 0.000 1.163 342 I CB 0.876 39.153 38.000 0.462 0.000 1.316 342 I HN 0.549 nan 8.210 nan 0.000 0.454 343 Y N 6.011 126.494 120.300 0.307 0.000 2.346 343 Y HA 0.311 4.867 4.550 0.009 0.000 0.332 343 Y C 0.656 176.688 175.900 0.220 0.000 0.985 343 Y CA -0.779 57.411 58.100 0.149 0.000 1.112 343 Y CB 1.677 40.161 38.460 0.040 0.000 1.170 343 Y HN 0.627 nan 8.280 nan 0.000 0.447 344 S N 4.278 119.669 115.700 -0.515 0.000 3.641 344 S HA -0.183 4.293 4.470 0.010 0.000 0.346 344 S C 0.992 175.519 174.600 -0.121 0.000 1.074 344 S CA 1.855 59.763 58.200 -0.488 0.000 1.026 344 S CB -1.736 60.918 63.200 -0.909 0.000 0.908 344 S HN 2.477 nan 8.310 nan 0.000 0.479 345 G N -0.637 108.157 108.800 -0.010 0.000 2.157 345 G HA2 -0.256 3.710 3.960 0.010 0.000 0.248 345 G HA3 -0.256 3.710 3.960 0.010 0.000 0.248 345 G C -0.188 174.750 174.900 0.065 0.000 0.979 345 G CA 0.709 45.837 45.100 0.045 0.000 0.650 345 G HN 0.807 nan 8.290 nan 0.000 0.529 346 K N -0.897 119.567 120.400 0.108 0.000 2.444 346 K HA 0.729 5.055 4.320 0.010 0.000 0.252 346 K C -0.483 176.078 176.600 -0.064 0.000 0.993 346 K CA -0.951 55.322 56.287 -0.024 0.000 0.847 346 K CB 2.921 35.350 32.500 -0.119 0.000 1.340 346 K HN 0.049 nan 8.250 nan 0.000 0.446 347 V N 2.267 121.989 119.914 -0.321 0.000 2.483 347 V HA 0.528 4.654 4.120 0.010 0.000 0.295 347 V C -1.077 174.699 176.094 -0.529 0.000 1.035 347 V CA -0.591 61.607 62.300 -0.171 0.000 0.896 347 V CB 0.585 32.339 31.823 -0.116 0.000 0.986 347 V HN 0.527 nan 8.190 nan 0.000 0.447 348 F N 1.361 121.420 119.950 0.182 0.000 2.569 348 F HA 0.416 4.948 4.527 0.009 0.000 0.312 348 F C -0.045 175.843 175.800 0.146 0.000 1.109 348 F CA -0.868 57.211 58.000 0.132 0.000 0.919 348 F CB 1.654 40.733 39.000 0.131 0.000 1.211 348 F HN 0.364 nan 8.300 nan 0.000 0.446 349 D N 3.028 123.576 120.400 0.247 0.000 2.325 349 D HA 0.212 4.858 4.640 0.010 0.000 0.251 349 D C 0.831 177.214 176.300 0.138 0.000 1.196 349 D CA 0.222 54.333 54.000 0.185 0.000 0.866 349 D CB 1.083 41.943 40.800 0.100 0.000 1.101 349 D HN 0.564 nan 8.370 nan 0.000 0.476 350 L N 3.483 124.764 121.223 0.098 0.000 2.465 350 L HA -0.024 4.322 4.340 0.010 0.000 0.224 350 L C 1.817 178.680 176.870 -0.012 0.000 1.145 350 L CA 0.458 55.265 54.840 -0.055 0.000 0.834 350 L CB 0.028 41.874 42.059 -0.354 0.000 0.944 350 L HN 0.429 nan 8.230 nan 0.000 0.451 351 L N -1.030 120.232 121.223 0.066 0.000 2.640 351 L HA 0.105 4.450 4.340 0.010 0.000 0.230 351 L C 0.877 177.782 176.870 0.058 0.000 1.123 351 L CA 0.312 55.201 54.840 0.081 0.000 0.900 351 L CB 0.005 42.133 42.059 0.114 0.000 1.146 351 L HN 0.299 nan 8.230 nan 0.000 0.484 352 N N 0.687 119.418 118.700 0.053 0.000 2.664 352 N HA 0.156 4.902 4.740 0.010 0.000 0.287 352 N C -0.422 175.113 175.510 0.041 0.000 1.869 352 N CA -0.233 52.843 53.050 0.043 0.000 0.832 352 N CB 0.348 38.861 38.487 0.042 0.000 1.293 352 N HN 0.040 nan 8.380 nan 0.000 0.498 353 R N 1.340 121.854 120.500 0.022 0.000 3.651 353 R HA -0.151 4.194 4.340 0.010 0.000 0.292 353 R C -0.443 175.867 176.300 0.016 0.000 1.161 353 R CA 0.630 56.733 56.100 0.005 0.000 0.787 353 R CB -1.480 28.823 30.300 0.005 0.000 1.249 353 R HN 0.497 nan 8.270 nan 0.000 0.476 354 K N -1.623 118.806 120.400 0.048 0.000 3.069 354 K HA -0.199 4.127 4.320 0.010 0.000 0.267 354 K C 0.190 176.943 176.600 0.255 0.000 1.082 354 K CA 1.565 57.926 56.287 0.124 0.000 0.782 354 K CB -1.514 30.948 32.500 -0.063 0.000 1.230 354 K HN 0.528 nan 8.250 nan 0.000 0.488 355 T N 0.886 115.547 114.554 0.179 0.000 2.888 355 T HA 0.079 4.435 4.350 0.010 0.000 0.301 355 T C 0.234 175.039 174.700 0.174 0.000 1.001 355 T CA -0.134 62.063 62.100 0.162 0.000 1.147 355 T CB 0.657 69.571 68.868 0.076 0.000 0.931 355 T HN 0.217 nan 8.240 nan 0.000 0.541 356 K N 5.171 125.650 120.400 0.131 0.000 2.322 356 K HA 0.351 4.676 4.320 0.010 0.000 0.283 356 K C -0.675 175.833 176.600 -0.153 0.000 1.042 356 K CA -0.364 55.823 56.287 -0.165 0.000 0.958 356 K CB 0.295 32.720 32.500 -0.125 0.000 0.984 356 K HN 0.595 nan 8.250 nan 0.000 0.473 357 L N 2.698 123.782 121.223 -0.232 0.000 2.354 357 L HA 0.569 4.915 4.340 0.010 0.000 0.269 357 L C 0.370 177.140 176.870 -0.167 0.000 1.005 357 L CA -1.064 53.680 54.840 -0.160 0.000 0.819 357 L CB 1.773 43.736 42.059 -0.160 0.000 1.311 357 L HN 0.686 nan 8.230 nan 0.000 0.423 358 R N 1.270 121.699 120.500 -0.118 0.000 2.536 358 R HA 0.777 5.123 4.340 0.010 0.000 0.279 358 R C -0.870 175.373 176.300 -0.095 0.000 1.001 358 R CA -0.466 55.577 56.100 -0.095 0.000 1.027 358 R CB 1.255 31.516 30.300 -0.065 0.000 1.096 358 R HN 0.410 nan 8.270 nan 0.000 0.502 359 V N 3.063 122.934 119.914 -0.073 0.000 2.417 359 V HA 0.506 4.632 4.120 0.010 0.000 0.291 359 V C -0.299 175.776 176.094 -0.032 0.000 1.024 359 V CA -0.717 61.546 62.300 -0.061 0.000 0.861 359 V CB 1.537 33.334 31.823 -0.042 0.000 0.985 359 V HN 0.714 nan 8.190 nan 0.000 0.436 360 L N 4.214 125.418 121.223 -0.032 0.000 2.298 360 L HA 0.562 4.908 4.340 0.010 0.000 0.284 360 L C 0.837 177.706 176.870 -0.002 0.000 1.013 360 L CA -0.079 54.753 54.840 -0.014 0.000 0.824 360 L CB 1.824 43.871 42.059 -0.021 0.000 1.221 360 L HN 0.688 nan 8.230 nan 0.000 0.418 361 E N 1.609 121.825 120.200 0.026 0.000 2.354 361 E HA -0.028 4.328 4.350 0.010 0.000 0.203 361 E C -0.086 176.551 176.600 0.062 0.000 0.841 361 E CA 0.109 56.538 56.400 0.049 0.000 1.046 361 E CB 0.571 30.334 29.700 0.105 0.000 1.040 361 E HN 0.693 nan 8.360 nan 0.000 0.504 362 D N 0.027 120.468 120.400 0.067 0.000 2.451 362 D HA 0.199 4.845 4.640 0.010 0.000 0.254 362 D C 0.814 177.141 176.300 0.045 0.000 1.204 362 D CA 1.686 55.727 54.000 0.069 0.000 0.896 362 D CB 0.054 40.886 40.800 0.053 0.000 1.136 362 D HN 0.428 nan 8.370 nan 0.000 0.499 363 G N 3.496 112.326 108.800 0.050 0.000 2.189 363 G HA2 -0.275 3.691 3.960 0.010 0.000 0.267 363 G HA3 -0.275 3.691 3.960 0.010 0.000 0.267 363 G C 0.184 175.093 174.900 0.016 0.000 0.975 363 G CA 0.130 45.249 45.100 0.031 0.000 0.644 363 G HN 0.514 nan 8.290 nan 0.000 0.537 364 K N 0.588 120.995 120.400 0.010 0.000 2.234 364 K HA 0.407 4.733 4.320 0.010 0.000 0.282 364 K C 1.364 177.954 176.600 -0.016 0.000 1.039 364 K CA -0.234 56.049 56.287 -0.006 0.000 0.928 364 K CB 1.356 33.848 32.500 -0.013 0.000 1.039 364 K HN 0.193 nan 8.250 nan 0.000 0.470 365 Q N 1.642 121.430 119.800 -0.020 0.000 2.170 365 Q HA -0.137 4.209 4.340 0.010 0.000 0.203 365 Q C 0.241 176.216 176.000 -0.042 0.000 0.976 365 Q CA 1.399 57.186 55.803 -0.027 0.000 0.858 365 Q CB -0.007 28.717 28.738 -0.024 0.000 0.907 365 Q HN 0.564 nan 8.270 nan 0.000 0.433 366 Q N -0.974 118.799 119.800 -0.045 0.000 2.304 366 Q HA 0.461 4.807 4.340 0.010 0.000 0.270 366 Q C -1.218 174.749 176.000 -0.055 0.000 1.035 366 Q CA -0.461 55.308 55.803 -0.057 0.000 0.781 366 Q CB 2.717 31.420 28.738 -0.058 0.000 1.261 366 Q HN 0.154 nan 8.270 nan 0.000 0.444 367 V N 2.384 122.261 119.914 -0.062 0.000 2.584 367 V HA -0.068 4.058 4.120 0.010 0.000 0.303 367 V C -0.049 176.008 176.094 -0.062 0.000 1.035 367 V CA 0.315 62.583 62.300 -0.053 0.000 1.172 367 V CB 0.616 32.409 31.823 -0.050 0.000 0.896 367 V HN 0.611 nan 8.190 nan 0.000 0.486 368 Q N 3.524 123.288 119.800 -0.059 0.000 2.325 368 Q HA 0.443 4.789 4.340 0.010 0.000 0.262 368 Q C -0.441 175.501 176.000 -0.096 0.000 0.968 368 Q CA -0.652 55.105 55.803 -0.075 0.000 0.877 368 Q CB 1.969 30.671 28.738 -0.060 0.000 1.253 368 Q HN 0.618 nan 8.270 nan 0.000 0.448 369 V N 2.981 122.812 119.914 -0.138 0.000 2.320 369 V HA 0.228 4.353 4.120 0.010 0.000 0.265 369 V C 0.260 176.265 176.094 -0.148 0.000 1.048 369 V CA -0.590 61.600 62.300 -0.183 0.000 0.865 369 V CB 1.136 32.767 31.823 -0.320 0.000 1.043 369 V HN 0.748 nan 8.190 nan 0.000 0.474 370 V N 5.093 124.938 119.914 -0.115 0.000 2.421 370 V HA 0.498 4.624 4.120 0.010 0.000 0.271 370 V C 1.396 177.441 176.094 -0.082 0.000 1.031 370 V CA 1.127 63.375 62.300 -0.086 0.000 1.032 370 V CB 0.068 31.851 31.823 -0.067 0.000 1.009 370 V HN 1.203 nan 8.190 nan 0.000 0.477 371 G N 4.150 112.907 108.800 -0.072 0.000 2.176 371 G HA2 -0.201 3.765 3.960 0.010 0.000 0.232 371 G HA3 -0.201 3.765 3.960 0.010 0.000 0.232 371 G C -0.149 174.718 174.900 -0.055 0.000 0.986 371 G CA -0.012 45.056 45.100 -0.054 0.000 0.643 371 G HN 0.781 nan 8.290 nan 0.000 0.522 372 L N 1.931 123.104 121.223 -0.085 0.000 2.462 372 L HA 0.452 4.798 4.340 0.010 0.000 0.272 372 L C 0.625 177.471 176.870 -0.041 0.000 1.166 372 L CA -0.263 54.526 54.840 -0.084 0.000 0.880 372 L CB 0.516 42.475 42.059 -0.166 0.000 1.142 372 L HN 0.249 nan 8.230 nan 0.000 0.473 373 Q N 5.041 124.839 119.800 -0.002 0.000 2.281 373 Q HA 0.092 4.438 4.340 0.010 0.000 0.267 373 Q C -0.508 175.504 176.000 0.020 0.000 1.053 373 Q CA 0.359 56.172 55.803 0.017 0.000 0.905 373 Q CB 0.650 29.412 28.738 0.040 0.000 1.195 373 Q HN 0.635 nan 8.270 nan 0.000 0.398 374 E N 3.159 123.367 120.200 0.015 0.000 2.145 374 E HA 0.336 4.692 4.350 0.010 0.000 0.270 374 E C -0.917 175.754 176.600 0.117 0.000 0.906 374 E CA -0.486 55.934 56.400 0.033 0.000 0.761 374 E CB 0.863 30.535 29.700 -0.046 0.000 1.116 374 E HN 0.312 nan 8.360 nan 0.000 0.408 375 R N 3.098 123.689 120.500 0.153 0.000 2.439 375 R HA 0.153 4.499 4.340 0.010 0.000 0.310 375 R C -0.752 175.654 176.300 0.175 0.000 0.955 375 R CA -0.643 55.555 56.100 0.164 0.000 0.853 375 R CB 1.583 31.942 30.300 0.097 0.000 1.171 375 R HN 0.576 nan 8.270 nan 0.000 0.449 376 E N 2.979 123.253 120.200 0.124 0.000 2.415 376 E HA 0.138 4.494 4.350 0.010 0.000 0.263 376 E C -0.686 175.849 176.600 -0.107 0.000 0.995 376 E CA -0.386 55.864 56.400 -0.250 0.000 0.915 376 E CB 0.712 30.209 29.700 -0.339 0.000 0.951 376 E HN 0.341 nan 8.360 nan 0.000 0.449 377 V N 1.817 121.677 119.914 -0.089 0.000 2.735 377 V HA 0.458 4.584 4.120 0.010 0.000 0.310 377 V C -0.030 176.097 176.094 0.055 0.000 1.061 377 V CA -0.759 61.568 62.300 0.044 0.000 0.913 377 V CB 1.921 33.864 31.823 0.198 0.000 1.005 377 V HN 0.815 nan 8.190 nan 0.000 0.428 378 K N 1.493 121.804 120.400 -0.147 0.000 2.438 378 K HA 0.443 4.768 4.320 0.010 0.000 0.206 378 K C -0.015 176.031 176.600 -0.922 0.000 1.081 378 K CA 0.572 56.671 56.287 -0.313 0.000 1.053 378 K CB 0.975 33.364 32.500 -0.184 0.000 0.908 378 K HN 1.009 nan 8.250 nan 0.000 0.556 379 C N -3.529 115.123 119.300 -1.081 0.000 3.312 379 C HA 0.288 4.754 4.460 0.010 0.000 0.332 379 C C 1.651 176.315 174.990 -0.543 0.000 1.340 379 C CA -1.068 57.287 59.018 -1.105 0.000 1.265 379 C CB 0.567 28.009 27.740 -0.495 0.000 1.563 379 C HN -0.078 nan 8.230 nan 0.000 0.471 380 V N 1.412 121.183 119.914 -0.238 0.000 2.380 380 V HA -0.206 3.920 4.120 0.010 0.000 0.251 380 V C 2.567 178.647 176.094 -0.025 0.000 1.063 380 V CA 2.768 65.083 62.300 0.024 0.000 1.055 380 V CB -0.885 30.951 31.823 0.021 0.000 0.657 380 V HN 0.978 nan 8.190 nan 0.000 0.455 381 E N -0.200 119.954 120.200 -0.076 0.000 2.110 381 E HA -0.237 4.119 4.350 0.010 0.000 0.193 381 E C 1.935 178.516 176.600 -0.032 0.000 0.988 381 E CA 1.368 57.734 56.400 -0.056 0.000 0.804 381 E CB -0.238 29.422 29.700 -0.067 0.000 0.745 381 E HN 0.622 nan 8.360 nan 0.000 0.458 382 D N 0.304 120.678 120.400 -0.043 0.000 2.178 382 D HA -0.112 4.534 4.640 0.010 0.000 0.201 382 D C 2.011 178.349 176.300 0.064 0.000 0.980 382 D CA 0.722 54.722 54.000 0.000 0.000 0.842 382 D CB -0.018 40.770 40.800 -0.020 0.000 0.948 382 D HN 0.039 nan 8.370 nan 0.000 0.472 383 V N 0.833 120.797 119.914 0.085 0.000 2.488 383 V HA -0.124 4.002 4.120 0.010 0.000 0.246 383 V C 2.582 178.693 176.094 0.028 0.000 1.046 383 V CA 0.741 63.112 62.300 0.118 0.000 1.053 383 V CB -0.257 31.641 31.823 0.126 0.000 0.679 383 V HN 0.173 nan 8.190 nan 0.000 0.458 384 L N 0.506 121.726 121.223 -0.006 0.000 2.083 384 L HA -0.207 4.138 4.340 0.010 0.000 0.209 384 L C 2.978 179.862 176.870 0.022 0.000 1.083 384 L CA 2.092 56.918 54.840 -0.024 0.000 0.752 384 L CB -0.921 41.117 42.059 -0.034 0.000 0.899 384 L HN 0.443 nan 8.230 nan 0.000 0.433 385 K N 0.612 121.036 120.400 0.041 0.000 2.057 385 K HA -0.108 4.218 4.320 0.010 0.000 0.207 385 K C 1.835 178.503 176.600 0.113 0.000 1.049 385 K CA 1.561 57.885 56.287 0.062 0.000 0.931 385 K CB -1.077 31.452 32.500 0.048 0.000 0.714 385 K HN 0.314 nan 8.250 nan 0.000 0.440 386 L N -0.150 121.170 121.223 0.160 0.000 2.093 386 L HA -0.023 4.323 4.340 0.010 0.000 0.208 386 L C 2.728 179.833 176.870 0.393 0.000 1.085 386 L CA 1.063 56.068 54.840 0.274 0.000 0.755 386 L CB -0.469 41.794 42.059 0.341 0.000 0.904 386 L HN 0.274 nan 8.230 nan 0.000 0.435 387 I N -0.119 120.601 120.570 0.249 0.000 2.226 387 I HA -0.270 3.906 4.170 0.010 0.000 0.245 387 I C 2.065 178.380 176.117 0.331 0.000 1.100 387 I CA 1.146 62.605 61.300 0.266 0.000 1.374 387 I CB -0.388 37.586 38.000 -0.043 0.000 1.057 387 I HN 0.239 nan 8.210 nan 0.000 0.413 388 D N 1.051 121.556 120.400 0.175 0.000 2.117 388 D HA -0.108 4.538 4.640 0.010 0.000 0.198 388 D C 2.256 178.625 176.300 0.116 0.000 0.982 388 D CA 1.280 55.352 54.000 0.119 0.000 0.828 388 D CB -0.121 40.718 40.800 0.066 0.000 0.967 388 D HN 0.298 nan 8.370 nan 0.000 0.464 389 I N 0.670 121.319 120.570 0.133 0.000 2.142 389 I HA -0.166 4.010 4.170 0.010 0.000 0.240 389 I C 2.533 178.683 176.117 0.057 0.000 1.078 389 I CA 1.454 62.810 61.300 0.093 0.000 1.343 389 I CB -0.460 37.602 38.000 0.103 0.000 1.046 389 I HN 0.024 nan 8.210 nan 0.000 0.405 390 G N 0.578 109.438 108.800 0.100 0.000 2.422 390 G HA2 -0.296 3.670 3.960 0.010 0.000 0.218 390 G HA3 -0.296 3.670 3.960 0.010 0.000 0.218 390 G C 1.461 176.169 174.900 -0.320 0.000 1.146 390 G CA 0.851 45.787 45.100 -0.273 0.000 0.769 390 G HN 0.428 nan 8.290 nan 0.000 0.547 391 N N 1.235 119.919 118.700 -0.027 0.000 2.084 391 N HA -0.174 4.572 4.740 0.010 0.000 0.190 391 N C 2.331 177.828 175.510 -0.022 0.000 1.030 391 N CA 2.100 55.161 53.050 0.018 0.000 0.849 391 N CB -0.234 38.334 38.487 0.135 0.000 1.012 391 N HN 0.363 nan 8.380 nan 0.000 0.423 392 S N -0.356 115.337 115.700 -0.012 0.000 2.461 392 S HA -0.062 4.414 4.470 0.010 0.000 0.228 392 S C 2.538 177.102 174.600 -0.060 0.000 1.005 392 S CA 0.550 58.734 58.200 -0.027 0.000 0.942 392 S CB -0.857 62.335 63.200 -0.012 0.000 0.776 392 S HN 0.525 nan 8.310 nan 0.000 0.514 393 C N 2.205 121.457 119.300 -0.081 0.000 2.462 393 C HA 0.104 4.569 4.460 0.010 0.000 0.278 393 C C 2.934 177.841 174.990 -0.139 0.000 1.253 393 C CA 1.120 60.073 59.018 -0.108 0.000 1.713 393 C CB -1.256 26.419 27.740 -0.108 0.000 2.049 393 C HN 0.697 nan 8.230 nan 0.000 0.477 394 R N 0.337 120.753 120.500 -0.140 0.000 2.105 394 R HA -0.097 4.249 4.340 0.010 0.000 0.239 394 R C 1.115 177.380 176.300 -0.057 0.000 1.135 394 R CA 1.884 57.928 56.100 -0.092 0.000 0.967 394 R CB -0.446 29.802 30.300 -0.087 0.000 0.861 394 R HN 0.787 nan 8.270 nan 0.000 0.442 405 S N 0.144 115.869 115.700 0.041 0.000 2.442 405 S HA -0.172 4.304 4.470 0.010 0.000 0.236 405 S C 1.885 176.478 174.600 -0.011 0.000 1.007 405 S CA 1.351 59.562 58.200 0.018 0.000 0.965 405 S CB -0.356 62.862 63.200 0.031 0.000 0.773 405 S HN 0.539 nan 8.310 nan 0.000 0.504 406 S N 0.755 116.439 115.700 -0.026 0.000 2.524 406 S HA 0.247 4.723 4.470 0.010 0.000 0.216 406 S C 1.364 175.930 174.600 -0.056 0.000 0.987 406 S CA -0.550 57.631 58.200 -0.031 0.000 0.909 406 S CB -0.022 63.163 63.200 -0.025 0.000 0.781 406 S HN 0.337 nan 8.310 nan 0.000 0.521 407 R N 1.988 122.438 120.500 -0.082 0.000 2.546 407 R HA 0.363 4.709 4.340 0.010 0.000 0.320 407 R C -0.081 176.157 176.300 -0.103 0.000 1.021 407 R CA 0.177 56.231 56.100 -0.077 0.000 1.088 407 R CB 0.216 30.517 30.300 0.003 0.000 1.278 407 R HN 0.602 nan 8.270 nan 0.000 0.557 408 S N -0.408 115.201 115.700 -0.152 0.000 2.595 408 S HA 0.493 4.969 4.470 0.010 0.000 0.281 408 S C -0.638 173.883 174.600 -0.132 0.000 1.117 408 S CA -0.931 57.180 58.200 -0.149 0.000 0.873 408 S CB 1.934 65.092 63.200 -0.070 0.000 1.108 408 S HN 0.146 nan 8.310 nan 0.000 0.477 409 H N 0.883 120.039 119.070 0.144 0.000 2.527 409 H HA 0.665 5.227 4.556 0.010 0.000 0.321 409 H C 0.064 175.478 175.328 0.143 0.000 1.087 409 H CA -0.207 55.936 56.048 0.158 0.000 1.337 409 H CB 1.234 31.115 29.762 0.198 0.000 1.440 409 H HN 0.909 nan 8.280 nan 0.000 0.490 410 A N 3.583 126.560 122.820 0.261 0.000 2.276 410 A HA 0.497 4.823 4.320 0.010 0.000 0.316 410 A C -0.287 177.396 177.584 0.163 0.000 1.229 410 A CA -0.661 51.505 52.037 0.214 0.000 0.851 410 A CB 0.638 19.826 19.000 0.313 0.000 1.165 410 A HN 0.453 nan 8.150 nan 0.000 0.513 411 V N 3.077 122.918 119.914 -0.122 0.000 2.378 411 V HA 0.353 4.479 4.120 0.010 0.000 0.288 411 V C -0.794 175.080 176.094 -0.366 0.000 1.016 411 V CA -0.262 61.810 62.300 -0.381 0.000 0.840 411 V CB 0.820 32.076 31.823 -0.946 0.000 0.994 411 V HN 0.781 nan 8.190 nan 0.000 0.431 412 F N 4.389 123.990 119.950 -0.583 0.000 2.415 412 F HA 0.551 5.084 4.527 0.010 0.000 0.348 412 F C 0.345 175.852 175.800 -0.487 0.000 1.119 412 F CA -0.073 57.415 58.000 -0.853 0.000 1.069 412 F CB 1.247 39.095 39.000 -1.919 0.000 1.124 412 F HN 0.481 nan 8.300 nan 0.000 0.472 413 Q N 6.644 126.056 119.800 -0.647 0.000 2.316 413 Q HA 0.527 4.873 4.340 0.010 0.000 0.264 413 Q C -1.068 174.772 176.000 -0.267 0.000 0.987 413 Q CA -0.786 54.849 55.803 -0.280 0.000 0.852 413 Q CB 2.892 31.563 28.738 -0.112 0.000 1.287 413 Q HN 0.615 nan 8.270 nan 0.000 0.448 414 I N 3.851 124.387 120.570 -0.057 0.000 2.339 414 I HA 0.399 4.575 4.170 0.010 0.000 0.290 414 I C -0.537 175.574 176.117 -0.010 0.000 0.994 414 I CA -0.521 60.770 61.300 -0.016 0.000 1.191 414 I CB 0.873 38.878 38.000 0.008 0.000 1.343 414 I HN 0.433 nan 8.210 nan 0.000 0.458 415 I N 7.210 127.779 120.570 -0.002 0.000 2.410 415 I HA 0.368 4.543 4.170 0.010 0.000 0.286 415 I C -0.429 175.716 176.117 0.047 0.000 1.009 415 I CA -0.561 60.749 61.300 0.018 0.000 1.111 415 I CB 1.625 39.648 38.000 0.037 0.000 1.262 415 I HN 0.334 nan 8.210 nan 0.000 0.443 416 L N 6.786 127.988 121.223 -0.034 0.000 2.305 416 L HA 0.552 4.898 4.340 0.010 0.000 0.281 416 L C 0.076 176.978 176.870 0.054 0.000 1.085 416 L CA -0.412 54.400 54.840 -0.048 0.000 0.813 416 L CB 0.720 42.650 42.059 -0.214 0.000 1.157 416 L HN 0.556 nan 8.230 nan 0.000 0.436 417 R N 1.640 122.199 120.500 0.099 0.000 2.673 417 R HA 0.352 4.698 4.340 0.010 0.000 0.281 417 R C -0.054 176.298 176.300 0.088 0.000 0.991 417 R CA -0.915 55.248 56.100 0.104 0.000 0.896 417 R CB 2.840 33.214 30.300 0.123 0.000 1.201 417 R HN 0.481 nan 8.270 nan 0.000 0.457 418 R N 2.239 122.784 120.500 0.075 0.000 2.040 418 R HA 0.059 4.405 4.340 0.010 0.000 0.219 418 R C 0.866 177.205 176.300 0.064 0.000 1.216 418 R CA 2.092 58.230 56.100 0.063 0.000 0.952 418 R CB -0.094 30.254 30.300 0.080 0.000 0.833 418 R HN 0.467 nan 8.270 nan 0.000 0.456 419 K N -0.504 119.927 120.400 0.051 0.000 3.084 419 K HA 0.438 4.764 4.320 0.010 0.000 0.210 419 K C 0.584 177.199 176.600 0.026 0.000 1.137 419 K CA 0.113 56.426 56.287 0.044 0.000 1.010 419 K CB -0.062 32.459 32.500 0.034 0.000 0.806 419 K HN 0.661 nan 8.250 nan 0.000 0.460 420 G N -1.289 107.521 108.800 0.017 0.000 2.241 420 G HA2 0.022 3.988 3.960 0.010 0.000 0.244 420 G HA3 0.022 3.988 3.960 0.010 0.000 0.244 420 G C 0.662 175.531 174.900 -0.052 0.000 0.998 420 G CA 0.647 45.719 45.100 -0.046 0.000 0.621 420 G HN 1.422 nan 8.290 nan 0.000 0.519 421 K N 0.284 120.677 120.400 -0.012 0.000 2.249 421 K HA 0.809 5.135 4.320 0.010 0.000 0.280 421 K C 0.217 176.821 176.600 0.006 0.000 1.033 421 K CA -0.092 56.191 56.287 -0.007 0.000 0.946 421 K CB 1.131 33.638 32.500 0.012 0.000 1.005 421 K HN 1.336 nan 8.250 nan 0.000 0.469 422 L N 1.766 122.981 121.223 -0.013 0.000 2.410 422 L HA 0.256 4.602 4.340 0.010 0.000 0.273 422 L C 1.066 177.952 176.870 0.027 0.000 1.144 422 L CA 0.472 55.306 54.840 -0.009 0.000 0.863 422 L CB 0.576 42.608 42.059 -0.044 0.000 1.140 422 L HN 0.926 nan 8.230 nan 0.000 0.463 423 H N 3.501 122.535 119.070 -0.060 0.000 2.460 423 H HA 0.535 5.096 4.556 0.009 0.000 0.297 423 H C 0.440 175.708 175.328 -0.100 0.000 1.023 423 H CA 0.538 56.546 56.048 -0.066 0.000 1.321 423 H CB 0.643 30.364 29.762 -0.068 0.000 1.455 423 H HN 0.699 nan 8.280 nan 0.000 0.539 424 G N -0.665 108.122 108.800 -0.022 0.000 2.601 424 G HA2 0.386 4.352 3.960 0.010 0.000 0.291 424 G HA3 0.386 4.352 3.960 0.010 0.000 0.291 424 G C -1.872 172.980 174.900 -0.080 0.000 1.456 424 G CA -0.889 44.152 45.100 -0.099 0.000 0.804 424 G HN 0.183 nan 8.290 nan 0.000 0.499 425 K N 0.105 120.456 120.400 -0.082 0.000 2.535 425 K HA 0.528 4.854 4.320 0.010 0.000 0.250 425 K C -1.901 174.706 176.600 0.012 0.000 0.948 425 K CA -0.803 55.464 56.287 -0.033 0.000 0.796 425 K CB 1.948 34.427 32.500 -0.035 0.000 1.216 425 K HN 0.266 nan 8.250 nan 0.000 0.432 426 F N 2.944 122.836 119.950 -0.097 0.000 2.334 426 F HA 0.391 4.923 4.527 0.009 0.000 0.367 426 F C -0.607 175.145 175.800 -0.081 0.000 1.115 426 F CA -0.667 57.286 58.000 -0.078 0.000 1.116 426 F CB 1.113 40.083 39.000 -0.050 0.000 1.230 426 F HN 0.286 nan 8.300 nan 0.000 0.484 427 S N 6.542 122.421 115.700 0.299 0.000 2.480 427 S HA 0.693 5.169 4.470 0.010 0.000 0.286 427 S C -0.718 173.880 174.600 -0.003 0.000 1.180 427 S CA -0.481 57.752 58.200 0.054 0.000 1.075 427 S CB 1.078 64.260 63.200 -0.030 0.000 0.996 427 S HN 0.439 nan 8.310 nan 0.000 0.487 428 L N 3.928 125.084 121.223 -0.111 0.000 2.349 428 L HA 0.584 4.930 4.340 0.010 0.000 0.278 428 L C -1.083 175.777 176.870 -0.017 0.000 0.996 428 L CA -0.301 54.490 54.840 -0.082 0.000 0.825 428 L CB 1.146 43.199 42.059 -0.009 0.000 1.243 428 L HN 0.488 nan 8.230 nan 0.000 0.412 429 I N 2.280 122.794 120.570 -0.093 0.000 2.362 429 I HA 0.320 4.496 4.170 0.010 0.000 0.289 429 I C -0.346 175.882 176.117 0.185 0.000 0.994 429 I CA -0.272 61.036 61.300 0.013 0.000 1.158 429 I CB 1.589 39.531 38.000 -0.097 0.000 1.315 429 I HN 0.413 nan 8.210 nan 0.000 0.451 430 D N 7.382 127.939 120.400 0.262 0.000 2.428 430 D HA 0.362 5.008 4.640 0.010 0.000 0.221 430 D C -0.425 176.045 176.300 0.283 0.000 1.123 430 D CA -0.206 53.942 54.000 0.247 0.000 0.869 430 D CB 0.514 41.470 40.800 0.260 0.000 1.032 430 D HN 0.338 nan 8.370 nan 0.000 0.506 431 L N 1.945 123.349 121.223 0.302 0.000 2.453 431 L HA 0.450 4.796 4.340 0.010 0.000 0.261 431 L C 1.109 178.168 176.870 0.315 0.000 1.179 431 L CA -0.950 54.152 54.840 0.436 0.000 0.813 431 L CB 0.726 42.996 42.059 0.351 0.000 1.110 431 L HN 0.394 nan 8.230 nan 0.000 0.466 432 A N 1.133 124.166 122.820 0.356 0.000 2.445 432 A HA 0.401 4.727 4.320 0.010 0.000 0.242 432 A C 0.655 178.231 177.584 -0.014 0.000 1.075 432 A CA 0.077 52.121 52.037 0.011 0.000 0.777 432 A CB -0.064 18.787 19.000 -0.248 0.000 1.013 432 A HN 0.819 nan 8.150 nan 0.000 0.493 433 G N 1.156 109.913 108.800 -0.072 0.000 2.265 433 G HA2 0.156 4.122 3.960 0.010 0.000 0.240 433 G HA3 0.156 4.122 3.960 0.010 0.000 0.240 433 G C 0.768 175.566 174.900 -0.170 0.000 1.270 433 G CA 0.302 45.322 45.100 -0.133 0.000 0.901 433 G HN 0.969 nan 8.290 nan 0.000 0.507 434 N N 1.465 119.980 118.700 -0.308 0.000 2.467 434 N HA -0.083 4.662 4.740 0.010 0.000 0.184 434 N C 0.704 176.116 175.510 -0.164 0.000 1.106 434 N CA 0.219 53.083 53.050 -0.310 0.000 0.892 434 N CB 0.086 38.166 38.487 -0.678 0.000 0.969 434 N HN 0.676 nan 8.380 nan 0.000 0.454 435 E N 1.675 121.795 120.200 -0.133 0.000 2.392 435 E HA 0.070 4.425 4.350 0.010 0.000 0.264 435 E C -0.113 176.458 176.600 -0.049 0.000 1.024 435 E CA -0.221 56.133 56.400 -0.077 0.000 0.903 435 E CB 1.132 30.792 29.700 -0.067 0.000 0.963 435 E HN 0.504 nan 8.360 nan 0.000 0.432 445 R N 0.273 120.781 120.500 0.012 0.000 2.073 445 R HA -0.169 4.177 4.340 0.010 0.000 0.234 445 R C 2.184 178.492 176.300 0.013 0.000 1.134 445 R CA 2.846 58.953 56.100 0.011 0.000 0.952 445 R CB -1.759 28.548 30.300 0.012 0.000 0.850 445 R HN 0.581 nan 8.270 nan 0.000 0.433 446 Q N 0.152 119.967 119.800 0.025 0.000 2.084 446 Q HA -0.085 4.261 4.340 0.010 0.000 0.202 446 Q C 2.219 178.237 176.000 0.030 0.000 0.978 446 Q CA 2.676 58.502 55.803 0.038 0.000 0.844 446 Q CB -0.629 28.150 28.738 0.069 0.000 0.898 446 Q HN 0.612 nan 8.270 nan 0.000 0.426 447 T N 0.591 115.162 114.554 0.028 0.000 2.788 447 T HA -0.098 4.258 4.350 0.010 0.000 0.268 447 T C 1.633 176.332 174.700 -0.001 0.000 1.044 447 T CA 1.401 63.512 62.100 0.019 0.000 1.139 447 T CB -0.115 68.763 68.868 0.017 0.000 0.867 447 T HN 0.342 nan 8.240 nan 0.000 0.454 448 R N 0.348 120.846 120.500 -0.002 0.000 2.090 448 R HA 0.073 4.419 4.340 0.010 0.000 0.228 448 R C 2.379 178.667 176.300 -0.020 0.000 1.110 448 R CA 0.714 56.809 56.100 -0.008 0.000 0.973 448 R CB -0.661 29.637 30.300 -0.003 0.000 0.869 448 R HN 0.251 nan 8.270 nan 0.000 0.440 449 L N 2.087 123.295 121.223 -0.026 0.000 2.017 449 L HA -0.161 4.185 4.340 0.010 0.000 0.208 449 L C 1.766 178.582 176.870 -0.089 0.000 1.073 449 L CA 1.835 56.646 54.840 -0.048 0.000 0.745 449 L CB -0.411 41.621 42.059 -0.046 0.000 0.894 449 L HN 0.109 nan 8.230 nan 0.000 0.432 450 E N -0.731 119.404 120.200 -0.108 0.000 2.077 450 E HA -0.144 4.212 4.350 0.010 0.000 0.193 450 E C 2.074 178.614 176.600 -0.101 0.000 0.989 450 E CA 1.020 57.322 56.400 -0.165 0.000 0.800 450 E CB -0.569 29.069 29.700 -0.103 0.000 0.746 450 E HN 0.666 nan 8.360 nan 0.000 0.452 451 G N 1.053 109.820 108.800 -0.055 0.000 2.421 451 G HA2 -0.139 3.826 3.960 0.010 0.000 0.217 451 G HA3 -0.139 3.826 3.960 0.010 0.000 0.217 451 G C 1.690 176.576 174.900 -0.023 0.000 1.143 451 G CA 0.607 45.685 45.100 -0.036 0.000 0.784 451 G HN 0.328 nan 8.290 nan 0.000 0.541 452 A N 0.761 123.566 122.820 -0.024 0.000 1.930 452 A HA 0.017 4.343 4.320 0.010 0.000 0.217 452 A C 2.225 179.805 177.584 -0.006 0.000 1.175 452 A CA 1.729 53.760 52.037 -0.011 0.000 0.627 452 A CB -0.225 18.768 19.000 -0.012 0.000 0.815 452 A HN 0.280 nan 8.150 nan 0.000 0.443 453 E N -0.123 120.059 120.200 -0.029 0.000 2.072 453 E HA -0.103 4.253 4.350 0.010 0.000 0.190 453 E C 2.003 178.616 176.600 0.022 0.000 0.982 453 E CA 0.872 57.261 56.400 -0.018 0.000 0.803 453 E CB -0.363 29.291 29.700 -0.077 0.000 0.755 453 E HN 0.708 nan 8.360 nan 0.000 0.453 454 I N 2.006 122.572 120.570 -0.006 0.000 2.099 454 I HA -0.321 3.854 4.170 0.010 0.000 0.239 454 I C 2.108 178.287 176.117 0.104 0.000 1.066 454 I CA 1.149 62.476 61.300 0.044 0.000 1.324 454 I CB -0.325 37.659 38.000 -0.027 0.000 1.037 454 I HN 0.048 nan 8.210 nan 0.000 0.401 455 N N 0.647 119.382 118.700 0.058 0.000 2.188 455 N HA -0.197 4.549 4.740 0.010 0.000 0.184 455 N C 1.776 177.333 175.510 0.078 0.000 1.018 455 N CA 1.001 54.092 53.050 0.068 0.000 0.858 455 N CB -0.308 38.205 38.487 0.043 0.000 0.989 455 N HN 0.363 nan 8.380 nan 0.000 0.426 456 K N 1.179 121.616 120.400 0.061 0.000 2.044 456 K HA -0.152 4.173 4.320 0.010 0.000 0.210 456 K C 2.112 178.757 176.600 0.075 0.000 1.049 456 K CA 1.880 58.200 56.287 0.056 0.000 0.927 456 K CB -0.112 32.412 32.500 0.040 0.000 0.713 456 K HN 0.229 nan 8.250 nan 0.000 0.443 457 S N 0.518 116.285 115.700 0.111 0.000 2.423 457 S HA -0.085 4.391 4.470 0.010 0.000 0.231 457 S C 2.039 176.704 174.600 0.108 0.000 1.014 457 S CA 0.808 59.087 58.200 0.131 0.000 0.965 457 S CB -0.381 62.961 63.200 0.236 0.000 0.785 457 S HN 0.347 nan 8.310 nan 0.000 0.495 458 L N 0.352 121.660 121.223 0.141 0.000 2.179 458 L HA 0.111 4.457 4.340 0.010 0.000 0.208 458 L C 2.502 179.510 176.870 0.230 0.000 1.096 458 L CA 0.636 55.580 54.840 0.173 0.000 0.779 458 L CB -0.542 41.618 42.059 0.168 0.000 0.922 458 L HN 0.300 nan 8.230 nan 0.000 0.443 459 L N -0.145 121.173 121.223 0.159 0.000 2.027 459 L HA -0.165 4.181 4.340 0.010 0.000 0.206 459 L C 2.906 179.787 176.870 0.019 0.000 1.074 459 L CA 1.253 56.155 54.840 0.103 0.000 0.745 459 L CB -0.693 41.407 42.059 0.069 0.000 0.898 459 L HN 0.217 nan 8.230 nan 0.000 0.433 460 A N -0.089 122.735 122.820 0.005 0.000 1.902 460 A HA -0.218 4.108 4.320 0.010 0.000 0.217 460 A C 2.209 179.717 177.584 -0.127 0.000 1.181 460 A CA 1.660 53.665 52.037 -0.054 0.000 0.623 460 A CB -0.717 18.269 19.000 -0.024 0.000 0.818 460 A HN 0.324 nan 8.150 nan 0.000 0.443 461 L N 0.234 121.400 121.223 -0.095 0.000 2.012 461 L HA -0.175 4.171 4.340 0.010 0.000 0.210 461 L C 2.315 179.051 176.870 -0.223 0.000 1.073 461 L CA 2.822 57.550 54.840 -0.187 0.000 0.748 461 L CB -0.609 41.358 42.059 -0.154 0.000 0.891 461 L HN 0.496 nan 8.230 nan 0.000 0.431 462 K N -0.650 119.666 120.400 -0.141 0.000 2.026 462 K HA -0.191 4.134 4.320 0.010 0.000 0.208 462 K C 1.887 178.363 176.600 -0.208 0.000 1.048 462 K CA 1.760 57.902 56.287 -0.243 0.000 0.929 462 K CB -0.224 32.053 32.500 -0.371 0.000 0.713 462 K HN 0.480 nan 8.250 nan 0.000 0.439 463 E N 0.327 120.425 120.200 -0.170 0.000 2.085 463 E HA -0.214 4.141 4.350 0.010 0.000 0.194 463 E C 2.292 178.783 176.600 -0.182 0.000 0.994 463 E CA 1.440 57.752 56.400 -0.146 0.000 0.801 463 E CB -0.376 29.253 29.700 -0.118 0.000 0.743 463 E HN 0.440 nan 8.360 nan 0.000 0.453 464 C N 0.736 119.848 119.300 -0.313 0.000 2.440 464 C HA -0.041 4.425 4.460 0.010 0.000 0.278 464 C C 2.745 177.537 174.990 -0.329 0.000 1.295 464 C CA 0.102 58.806 59.018 -0.522 0.000 1.738 464 C CB -0.849 26.142 27.740 -1.249 0.000 1.987 464 C HN 0.349 nan 8.230 nan 0.000 0.492 465 I N 0.443 120.894 120.570 -0.197 0.000 2.315 465 I HA -0.187 3.988 4.170 0.010 0.000 0.248 465 I C 2.738 178.869 176.117 0.022 0.000 1.117 465 I CA 1.430 62.756 61.300 0.043 0.000 1.404 465 I CB -0.407 37.598 38.000 0.009 0.000 1.071 465 I HN 0.324 nan 8.210 nan 0.000 0.419 466 R N 0.517 120.988 120.500 -0.048 0.000 2.090 466 R HA -0.049 4.297 4.340 0.010 0.000 0.228 466 R C 2.480 178.780 176.300 -0.000 0.000 1.110 466 R CA 1.237 57.319 56.100 -0.031 0.000 0.973 466 R CB -0.374 29.887 30.300 -0.064 0.000 0.869 466 R HN 0.330 nan 8.270 nan 0.000 0.440 467 A N 1.518 124.336 122.820 -0.003 0.000 1.883 467 A HA -0.185 4.140 4.320 0.010 0.000 0.217 467 A C 2.057 179.683 177.584 0.071 0.000 1.186 467 A CA 1.261 53.319 52.037 0.034 0.000 0.624 467 A CB -0.591 18.430 19.000 0.035 0.000 0.822 467 A HN 0.270 nan 8.150 nan 0.000 0.444 468 L N 0.316 121.605 121.223 0.111 0.000 2.043 468 L HA -0.124 4.222 4.340 0.010 0.000 0.212 468 L C 2.209 179.138 176.870 0.098 0.000 1.075 468 L CA 2.614 57.546 54.840 0.153 0.000 0.752 468 L CB -1.215 40.998 42.059 0.257 0.000 0.891 468 L HN 0.277 nan 8.230 nan 0.000 0.432 469 G N -2.083 106.761 108.800 0.075 0.000 2.430 469 G HA2 -0.125 3.841 3.960 0.010 0.000 0.216 469 G HA3 -0.125 3.841 3.960 0.010 0.000 0.216 469 G C 1.640 176.560 174.900 0.033 0.000 1.146 469 G CA 0.646 45.778 45.100 0.053 0.000 0.793 469 G HN 0.360 nan 8.290 nan 0.000 0.537 470 R N -1.129 119.385 120.500 0.024 0.000 2.191 470 R HA 0.268 4.614 4.340 0.010 0.000 0.196 470 R C 0.318 176.614 176.300 -0.008 0.000 0.991 470 R CA 0.403 56.506 56.100 0.006 0.000 1.075 470 R CB -0.193 30.106 30.300 -0.001 0.000 1.040 470 R HN 0.361 nan 8.270 nan 0.000 0.526 471 N N 0.231 118.931 118.700 0.000 0.000 3.111 471 N HA 0.168 4.914 4.740 0.010 0.000 0.200 471 N C -0.162 175.362 175.510 0.022 0.000 1.464 471 N CA -0.076 52.954 53.050 -0.034 0.000 0.758 471 N CB 0.565 38.993 38.487 -0.098 0.000 1.548 471 N HN 0.112 nan 8.380 nan 0.000 0.595 472 K N 0.137 120.565 120.400 0.047 0.000 2.113 472 K HA -0.093 4.233 4.320 0.010 0.000 0.208 472 K C -1.050 175.631 176.600 0.134 0.000 1.047 472 K CA 1.413 57.761 56.287 0.101 0.000 0.928 472 K CB -0.392 32.164 32.500 0.093 0.000 0.716 472 K HN 0.351 nan 8.250 nan 0.000 0.446 473 P HA -0.143 nan 4.420 nan 0.000 0.219 473 P C 0.307 177.780 177.300 0.289 0.000 1.146 473 P CA 1.273 64.466 63.100 0.155 0.000 0.808 473 P CB 0.030 31.777 31.700 0.078 0.000 0.779 474 H N -2.236 116.862 119.070 0.048 0.000 2.537 474 H HA 0.173 4.734 4.556 0.010 0.000 0.295 474 H C -0.054 175.280 175.328 0.010 0.000 1.054 474 H CA -0.383 55.674 56.048 0.017 0.000 1.156 474 H CB -0.072 29.691 29.762 0.001 0.000 1.468 474 H HN 0.010 nan 8.280 nan 0.000 0.551 475 T N 4.567 119.227 114.554 0.177 0.000 2.761 475 T HA 0.021 4.377 4.350 0.010 0.000 0.287 475 T C -1.952 172.760 174.700 0.020 0.000 0.931 475 T CA -1.008 61.171 62.100 0.132 0.000 1.164 475 T CB 0.934 69.968 68.868 0.275 0.000 0.876 475 T HN 0.277 nan 8.240 nan 0.000 0.534 476 P HA 0.141 nan 4.420 nan 0.000 0.228 476 P C 0.790 177.962 177.300 -0.215 0.000 1.748 476 P CA -0.444 62.536 63.100 -0.201 0.000 0.909 476 P CB -0.835 30.776 31.700 -0.147 0.000 1.882 477 F N -0.437 119.482 119.950 -0.053 0.000 2.451 477 F HA 0.054 4.587 4.527 0.010 0.000 0.299 477 F C 1.654 177.466 175.800 0.020 0.000 1.101 477 F CA 0.331 58.318 58.000 -0.021 0.000 1.436 477 F CB -0.786 38.266 39.000 0.086 0.000 1.074 477 F HN -0.138 nan 8.300 nan 0.000 0.553 478 R N 0.670 120.932 120.500 -0.397 0.000 2.299 478 R HA 0.235 4.581 4.340 0.010 0.000 0.197 478 R C 2.183 178.436 176.300 -0.077 0.000 0.971 478 R CA 0.465 56.465 56.100 -0.167 0.000 1.030 478 R CB -0.235 29.895 30.300 -0.284 0.000 0.932 478 R HN 0.422 nan 8.270 nan 0.000 0.477 479 A N 0.874 123.643 122.820 -0.086 0.000 2.172 479 A HA -0.057 4.269 4.320 0.010 0.000 0.216 479 A C 0.720 178.308 177.584 0.007 0.000 1.154 479 A CA 1.145 53.154 52.037 -0.046 0.000 0.701 479 A CB -0.049 18.913 19.000 -0.062 0.000 0.789 479 A HN 0.325 nan 8.150 nan 0.000 0.465 480 S N -3.168 112.560 115.700 0.047 0.000 2.587 480 S HA 0.487 4.963 4.470 0.010 0.000 0.269 480 S C 0.059 174.735 174.600 0.126 0.000 1.154 480 S CA -0.146 58.104 58.200 0.083 0.000 0.824 480 S CB 1.285 64.543 63.200 0.096 0.000 1.118 480 S HN -0.009 nan 8.310 nan 0.000 0.462 481 K N 0.201 120.682 120.400 0.136 0.000 2.097 481 K HA 0.090 4.415 4.320 0.010 0.000 0.205 481 K C 1.850 178.582 176.600 0.220 0.000 1.050 481 K CA 1.779 58.161 56.287 0.158 0.000 0.938 481 K CB -0.790 31.794 32.500 0.140 0.000 0.718 481 K HN 0.588 nan 8.250 nan 0.000 0.442 482 L N 0.623 121.994 121.223 0.247 0.000 2.017 482 L HA -0.134 4.212 4.340 0.010 0.000 0.208 482 L C 1.987 179.057 176.870 0.333 0.000 1.073 482 L CA 2.661 57.676 54.840 0.291 0.000 0.745 482 L CB -1.185 41.002 42.059 0.213 0.000 0.894 482 L HN 0.462 nan 8.230 nan 0.000 0.432 483 T N -3.611 111.123 114.554 0.300 0.000 3.014 483 T HA -0.143 4.213 4.350 0.010 0.000 0.263 483 T C 1.805 176.771 174.700 0.442 0.000 1.078 483 T CA 0.999 63.341 62.100 0.403 0.000 1.135 483 T CB -0.411 68.545 68.868 0.147 0.000 0.895 483 T HN 0.566 nan 8.240 nan 0.000 0.480 484 Q N 0.810 120.814 119.800 0.341 0.000 2.046 484 Q HA -0.081 4.265 4.340 0.010 0.000 0.200 484 Q C 2.336 178.469 176.000 0.221 0.000 0.975 484 Q CA 1.521 57.529 55.803 0.340 0.000 0.836 484 Q CB -0.297 28.592 28.738 0.251 0.000 0.896 484 Q HN 0.476 nan 8.270 nan 0.000 0.428 485 V N 1.187 121.221 119.914 0.200 0.000 2.392 485 V HA -0.246 3.880 4.120 0.010 0.000 0.249 485 V C 2.060 178.237 176.094 0.139 0.000 1.059 485 V CA 1.434 63.819 62.300 0.142 0.000 1.051 485 V CB -0.314 31.623 31.823 0.189 0.000 0.658 485 V HN 0.367 nan 8.190 nan 0.000 0.455 486 L N -0.455 120.899 121.223 0.217 0.000 2.628 486 L HA 0.173 4.519 4.340 0.010 0.000 0.229 486 L C 2.260 179.170 176.870 0.066 0.000 1.137 486 L CA 0.115 55.027 54.840 0.119 0.000 0.909 486 L CB -0.505 41.649 42.059 0.159 0.000 1.137 486 L HN 0.250 nan 8.230 nan 0.000 0.470 487 R N 1.102 121.664 120.500 0.104 0.000 2.189 487 R HA -0.284 4.062 4.340 0.010 0.000 0.252 487 R C 1.167 177.386 176.300 -0.134 0.000 1.134 487 R CA 2.571 58.585 56.100 -0.143 0.000 0.954 487 R CB -0.203 29.702 30.300 -0.658 0.000 0.890 487 R HN 0.344 nan 8.270 nan 0.000 0.443 488 D N -0.531 119.771 120.400 -0.162 0.000 2.363 488 D HA -0.002 4.644 4.640 0.010 0.000 0.220 488 D C 1.292 177.503 176.300 -0.149 0.000 0.994 488 D CA 0.679 54.592 54.000 -0.144 0.000 0.890 488 D CB 0.232 40.957 40.800 -0.124 0.000 0.906 488 D HN 0.240 nan 8.370 nan 0.000 0.530 489 S N -0.431 115.116 115.700 -0.254 0.000 2.558 489 S HA 0.063 4.539 4.470 0.010 0.000 0.217 489 S C 1.139 175.475 174.600 -0.440 0.000 0.975 489 S CA 0.018 58.003 58.200 -0.358 0.000 0.912 489 S CB 0.132 63.064 63.200 -0.446 0.000 0.776 489 S HN 0.191 nan 8.310 nan 0.000 0.526 490 F N 0.836 120.811 119.950 0.042 0.000 2.500 490 F HA 0.379 4.912 4.527 0.009 0.000 0.285 490 F C 1.788 177.611 175.800 0.038 0.000 1.088 490 F CA -0.157 57.881 58.000 0.063 0.000 1.432 490 F CB -0.260 38.800 39.000 0.100 0.000 1.131 490 F HN 0.154 nan 8.300 nan 0.000 0.582 491 I N -2.083 118.584 120.570 0.161 0.000 3.854 491 I HA 0.440 4.615 4.170 0.010 0.000 0.312 491 I C 1.304 177.443 176.117 0.036 0.000 1.273 491 I CA -0.008 61.353 61.300 0.102 0.000 1.298 491 I CB -0.748 37.294 38.000 0.070 0.000 1.071 491 I HN -0.025 nan 8.210 nan 0.000 0.428 492 G N 1.671 110.469 108.800 -0.004 0.000 2.484 492 G HA2 -0.060 3.906 3.960 0.010 0.000 0.235 492 G HA3 -0.060 3.906 3.960 0.010 0.000 0.235 492 G C 0.638 175.532 174.900 -0.010 0.000 1.282 492 G CA 0.060 45.145 45.100 -0.025 0.000 0.857 492 G HN 0.509 nan 8.290 nan 0.000 0.571 493 E N 0.914 121.105 120.200 -0.016 0.000 2.085 493 E HA -0.199 4.157 4.350 0.010 0.000 0.194 493 E C 0.762 177.354 176.600 -0.012 0.000 0.994 493 E CA 1.072 57.467 56.400 -0.009 0.000 0.801 493 E CB 0.105 29.796 29.700 -0.014 0.000 0.743 493 E HN 0.426 nan 8.360 nan 0.000 0.453 494 N N 0.495 119.178 118.700 -0.029 0.000 2.990 494 N HA 0.103 4.848 4.740 0.010 0.000 0.288 494 N C -1.933 173.549 175.510 -0.047 0.000 1.624 494 N CA -0.184 52.846 53.050 -0.033 0.000 0.961 494 N CB 0.852 39.313 38.487 -0.043 0.000 1.259 494 N HN -0.140 nan 8.380 nan 0.000 0.489 495 S N 1.058 116.741 115.700 -0.028 0.000 2.475 495 S HA 0.586 5.062 4.470 0.010 0.000 0.298 495 S C -0.193 174.400 174.600 -0.012 0.000 1.119 495 S CA -0.678 57.500 58.200 -0.037 0.000 1.085 495 S CB 1.626 64.816 63.200 -0.016 0.000 1.028 495 S HN 0.345 nan 8.310 nan 0.000 0.489 496 R N 0.785 121.263 120.500 -0.037 0.000 2.673 496 R HA 0.689 5.035 4.340 0.010 0.000 0.281 496 R C -0.970 175.340 176.300 0.016 0.000 0.991 496 R CA -0.606 55.493 56.100 -0.002 0.000 0.896 496 R CB 2.296 32.574 30.300 -0.038 0.000 1.201 496 R HN 0.582 nan 8.270 nan 0.000 0.457 497 T N 0.357 114.974 114.554 0.104 0.000 2.896 497 T HA 0.512 4.868 4.350 0.010 0.000 0.297 497 T C -1.596 173.240 174.700 0.226 0.000 1.108 497 T CA -0.419 61.794 62.100 0.188 0.000 1.004 497 T CB 1.418 70.466 68.868 0.300 0.000 1.159 497 T HN 0.662 nan 8.240 nan 0.000 0.499 498 C N 5.397 124.873 119.300 0.293 0.000 2.686 498 C HA 0.831 5.297 4.460 0.010 0.000 0.318 498 C C -0.817 174.401 174.990 0.380 0.000 1.160 498 C CA -0.698 58.498 59.018 0.297 0.000 1.396 498 C CB 0.680 28.578 27.740 0.264 0.000 1.924 498 C HN 1.031 nan 8.230 nan 0.000 0.471 499 M N 6.355 126.144 119.600 0.316 0.000 2.253 499 M HA 0.650 5.136 4.480 0.010 0.000 0.314 499 M C -1.548 174.897 176.300 0.240 0.000 1.019 499 M CA -0.445 55.043 55.300 0.312 0.000 0.932 499 M CB 1.143 33.880 32.600 0.227 0.000 1.606 499 M HN 0.661 nan 8.290 nan 0.000 0.430 500 I N 4.695 125.411 120.570 0.244 0.000 2.330 500 I HA 0.430 4.605 4.170 0.010 0.000 0.286 500 I C 0.037 176.262 176.117 0.179 0.000 1.025 500 I CA -0.519 60.897 61.300 0.194 0.000 1.197 500 I CB 1.573 39.675 38.000 0.170 0.000 1.358 500 I HN 0.755 nan 8.210 nan 0.000 0.467 501 A N 5.013 127.896 122.820 0.105 0.000 2.310 501 A HA 0.525 4.851 4.320 0.010 0.000 0.300 501 A C 0.488 178.101 177.584 0.049 0.000 1.269 501 A CA -0.375 51.730 52.037 0.113 0.000 0.909 501 A CB -0.234 18.768 19.000 0.003 0.000 1.144 501 A HN 0.714 nan 8.150 nan 0.000 0.540 502 T N 0.933 115.524 114.554 0.062 0.000 2.845 502 T HA 0.654 5.009 4.350 0.010 0.000 0.288 502 T C -0.088 174.608 174.700 -0.005 0.000 0.980 502 T CA -0.474 61.644 62.100 0.029 0.000 1.071 502 T CB 0.621 69.505 68.868 0.027 0.000 0.941 502 T HN 0.885 nan 8.240 nan 0.000 0.487 503 I N -0.885 119.680 120.570 -0.008 0.000 2.582 503 I HA 0.639 4.815 4.170 0.010 0.000 0.292 503 I C -0.502 175.603 176.117 -0.019 0.000 1.066 503 I CA -1.129 60.157 61.300 -0.023 0.000 1.053 503 I CB 2.393 40.375 38.000 -0.031 0.000 1.241 503 I HN 0.485 nan 8.210 nan 0.000 0.421 504 S N 5.794 121.477 115.700 -0.028 0.000 2.565 504 S HA 0.342 4.818 4.470 0.010 0.000 0.276 504 S C -1.702 172.886 174.600 -0.021 0.000 1.326 504 S CA -0.842 57.343 58.200 -0.026 0.000 1.045 504 S CB 0.941 64.123 63.200 -0.030 0.000 0.918 504 S HN 0.672 nan 8.310 nan 0.000 0.505 505 P HA 0.149 nan 4.420 nan 0.000 0.251 505 P C 0.580 177.873 177.300 -0.012 0.000 1.223 505 P CA 0.077 63.172 63.100 -0.009 0.000 0.796 505 P CB -0.075 31.631 31.700 0.009 0.000 1.068 506 G N 0.414 109.206 108.800 -0.013 0.000 2.483 506 G HA2 0.155 4.121 3.960 0.010 0.000 0.248 506 G HA3 0.155 4.121 3.960 0.010 0.000 0.248 506 G C 0.875 175.765 174.900 -0.016 0.000 1.248 506 G CA -0.427 44.666 45.100 -0.011 0.000 0.838 506 G HN 0.030 nan 8.290 nan 0.000 0.566 507 M N 2.269 121.862 119.600 -0.012 0.000 2.108 507 M HA -0.152 4.334 4.480 0.010 0.000 0.261 507 M C 2.556 178.846 176.300 -0.017 0.000 1.066 507 M CA 2.117 57.407 55.300 -0.017 0.000 1.107 507 M CB -0.069 32.523 32.600 -0.014 0.000 1.356 507 M HN 0.620 nan 8.290 nan 0.000 0.406 508 A N -1.220 121.591 122.820 -0.015 0.000 2.015 508 A HA -0.098 4.228 4.320 0.010 0.000 0.219 508 A C 2.034 179.608 177.584 -0.016 0.000 1.163 508 A CA 1.905 53.934 52.037 -0.014 0.000 0.646 508 A CB -0.601 18.392 19.000 -0.013 0.000 0.806 508 A HN 0.547 nan 8.150 nan 0.000 0.448 509 S N -1.591 114.098 115.700 -0.018 0.000 2.562 509 S HA -0.078 4.398 4.470 0.010 0.000 0.221 509 S C 1.674 176.261 174.600 -0.021 0.000 0.975 509 S CA 0.475 58.662 58.200 -0.022 0.000 0.918 509 S CB -0.763 62.422 63.200 -0.025 0.000 0.772 509 S HN 0.725 nan 8.310 nan 0.000 0.531 510 C N 2.127 121.416 119.300 -0.019 0.000 2.385 510 C HA -0.177 4.289 4.460 0.010 0.000 0.275 510 C C 2.650 177.637 174.990 -0.005 0.000 1.207 510 C CA 1.501 60.509 59.018 -0.017 0.000 1.760 510 C CB -1.065 26.665 27.740 -0.018 0.000 2.051 510 C HN 0.703 nan 8.230 nan 0.000 0.467 511 E N -0.042 120.158 120.200 -0.000 0.000 2.085 511 E HA -0.221 4.135 4.350 0.010 0.000 0.194 511 E C 1.796 178.400 176.600 0.007 0.000 0.994 511 E CA 1.555 57.962 56.400 0.010 0.000 0.801 511 E CB -0.230 29.476 29.700 0.009 0.000 0.743 511 E HN 0.632 nan 8.360 nan 0.000 0.453 512 N N -0.029 118.666 118.700 -0.007 0.000 2.120 512 N HA -0.115 4.631 4.740 0.010 0.000 0.188 512 N C 1.797 177.293 175.510 -0.022 0.000 1.024 512 N CA 1.689 54.728 53.050 -0.019 0.000 0.852 512 N CB -0.767 37.701 38.487 -0.033 0.000 1.003 512 N HN 0.136 nan 8.380 nan 0.000 0.424 513 T N 1.768 116.307 114.554 -0.026 0.000 2.684 513 T HA -0.032 4.324 4.350 0.010 0.000 0.267 513 T C 2.110 176.782 174.700 -0.047 0.000 1.036 513 T CA 0.753 62.831 62.100 -0.037 0.000 1.148 513 T CB -0.308 68.537 68.868 -0.038 0.000 0.863 513 T HN 0.131 nan 8.240 nan 0.000 0.436 514 L N 1.163 122.374 121.223 -0.020 0.000 2.012 514 L HA -0.153 4.193 4.340 0.010 0.000 0.210 514 L C 2.581 179.457 176.870 0.009 0.000 1.073 514 L CA 1.077 55.913 54.840 -0.006 0.000 0.748 514 L CB -0.670 41.432 42.059 0.072 0.000 0.891 514 L HN 0.217 nan 8.230 nan 0.000 0.431 515 N N -0.589 118.134 118.700 0.039 0.000 2.094 515 N HA -0.169 4.577 4.740 0.010 0.000 0.191 515 N C 1.815 177.402 175.510 0.127 0.000 1.023 515 N CA 1.924 55.022 53.050 0.080 0.000 0.857 515 N CB -0.680 37.844 38.487 0.062 0.000 1.013 515 N HN 0.299 nan 8.380 nan 0.000 0.426 516 T N 1.640 116.249 114.554 0.092 0.000 2.777 516 T HA 0.032 4.387 4.350 0.010 0.000 0.266 516 T C 2.140 176.924 174.700 0.139 0.000 1.040 516 T CA 0.626 62.844 62.100 0.197 0.000 1.141 516 T CB -0.187 68.734 68.868 0.088 0.000 0.868 516 T HN 0.128 nan 8.240 nan 0.000 0.444 517 L N 0.100 121.279 121.223 -0.074 0.000 2.056 517 L HA -0.016 4.330 4.340 0.010 0.000 0.207 517 L C 2.857 179.643 176.870 -0.139 0.000 1.078 517 L CA 1.174 55.853 54.840 -0.268 0.000 0.749 517 L CB -0.389 41.147 42.059 -0.872 0.000 0.901 517 L HN 0.098 nan 8.230 nan 0.000 0.433 518 R N -0.824 119.647 120.500 -0.048 0.000 2.083 518 R HA -0.251 4.095 4.340 0.010 0.000 0.237 518 R C 2.335 178.737 176.300 0.171 0.000 1.137 518 R CA 2.149 58.341 56.100 0.152 0.000 0.951 518 R CB -0.572 29.830 30.300 0.169 0.000 0.851 518 R HN 0.298 nan 8.270 nan 0.000 0.434 519 Y N 0.204 120.524 120.300 0.034 0.000 2.181 519 Y HA -0.209 4.347 4.550 0.009 0.000 0.288 519 Y C 2.079 177.926 175.900 -0.089 0.000 1.146 519 Y CA 1.564 59.638 58.100 -0.043 0.000 1.164 519 Y CB -0.255 38.159 38.460 -0.077 0.000 0.982 519 Y HN 0.124 nan 8.280 nan 0.000 0.515 520 A N 0.265 123.197 122.820 0.186 0.000 1.930 520 A HA -0.230 4.096 4.320 0.010 0.000 0.217 520 A C 2.000 179.763 177.584 0.297 0.000 1.175 520 A CA 1.786 53.918 52.037 0.159 0.000 0.627 520 A CB -1.018 18.034 19.000 0.087 0.000 0.815 520 A HN 0.616 nan 8.150 nan 0.000 0.443 521 N N -0.293 118.621 118.700 0.357 0.000 2.364 521 N HA -0.119 4.627 4.740 0.010 0.000 0.183 521 N C 1.423 176.958 175.510 0.042 0.000 1.022 521 N CA 1.121 54.285 53.050 0.191 0.000 0.883 521 N CB -0.193 38.444 38.487 0.251 0.000 0.965 521 N HN 0.501 nan 8.380 nan 0.000 0.438 522 R N -0.876 119.609 120.500 -0.024 0.000 2.393 522 R HA 0.250 4.596 4.340 0.010 0.000 0.244 522 R C -0.212 175.984 176.300 -0.174 0.000 0.920 522 R CA -0.209 55.831 56.100 -0.099 0.000 1.076 522 R CB 0.784 31.017 30.300 -0.113 0.000 1.119 522 R HN -0.011 nan 8.270 nan 0.000 0.524 523 V N 0.000 119.811 119.914 -0.172 0.000 2.409 523 V HA 0.000 4.126 4.120 0.010 0.000 0.244 523 V CA 0.000 62.192 62.300 -0.180 0.000 1.235 523 V CB 0.000 31.701 31.823 -0.204 0.000 1.184 523 V HN 0.000 nan 8.190 nan 0.000 0.556