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 3gr1_1_H DATA FIRST_RESID 168 DATA SEQUENCE HMAAELDSLL GXXXXRFQVL PGRDKMLYVA AQNERDTLWA RQVLARGDYD DATA SEQUENCE KNARVINENE ENKRISIWLD TYYPQLAYYR IHFDEPRKPV FWLSRQRNTM DATA SEQUENCE SKKELEVLSQ KLRALMPYAD SVNITLMDDV TAAGQAEAGL KQQALPYSRR DATA SEQUENCE NHKGGVTFVI QGALDDVEIL RARQFVDSYY RTWGGRYVQF AIELK 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 168 H HA 0.000 nan 4.556 nan 0.000 0.296 168 H C 0.000 175.329 175.328 0.001 0.000 0.993 168 H CA 0.000 56.049 56.048 0.001 0.000 1.023 168 H CB 0.000 29.762 29.762 0.001 0.000 1.292 169 M N 2.120 121.778 119.600 0.096 0.000 2.160 169 M HA -0.039 4.441 4.480 0.000 0.000 0.264 169 M C 2.426 178.620 176.300 -0.177 0.000 1.073 169 M CA 1.741 57.022 55.300 -0.031 0.000 1.142 169 M CB -0.723 31.882 32.600 0.009 0.000 1.358 169 M HN 0.763 nan 8.290 nan 0.000 0.422 170 A N 0.776 123.343 122.820 -0.423 0.000 1.944 170 A HA -0.277 4.043 4.320 0.000 0.000 0.222 170 A C 2.244 179.675 177.584 -0.255 0.000 1.237 170 A CA 2.850 54.635 52.037 -0.419 0.000 0.668 170 A CB -1.088 17.483 19.000 -0.715 0.000 0.830 170 A HN 0.575 nan 8.150 nan 0.000 0.471 171 A N -1.778 120.898 122.820 -0.240 0.000 2.030 171 A HA 0.075 4.395 4.320 0.000 0.000 0.215 171 A C 1.934 179.483 177.584 -0.059 0.000 1.164 171 A CA 1.323 53.299 52.037 -0.102 0.000 0.697 171 A CB -0.335 18.639 19.000 -0.044 0.000 0.827 171 A HN 0.653 nan 8.150 nan 0.000 0.457 172 E N -0.104 120.065 120.200 -0.053 0.000 2.077 172 E HA -0.131 4.219 4.350 0.000 0.000 0.193 172 E C 1.860 178.440 176.600 -0.034 0.000 0.989 172 E CA 1.021 57.405 56.400 -0.027 0.000 0.800 172 E CB -0.119 29.575 29.700 -0.010 0.000 0.746 172 E HN 0.621 nan 8.360 nan 0.000 0.452 173 L N 0.656 121.849 121.223 -0.049 0.000 2.049 173 L HA -0.151 4.189 4.340 0.000 0.000 0.203 173 L C 2.459 179.302 176.870 -0.044 0.000 1.074 173 L CA 1.018 55.832 54.840 -0.043 0.000 0.749 173 L CB -0.410 41.621 42.059 -0.046 0.000 0.907 173 L HN 0.205 nan 8.230 nan 0.000 0.439 174 D N -0.163 120.203 120.400 -0.057 0.000 2.220 174 D HA -0.216 4.424 4.640 0.000 0.000 0.198 174 D C 2.179 178.457 176.300 -0.037 0.000 1.001 174 D CA 1.810 55.781 54.000 -0.049 0.000 0.875 174 D CB 0.281 41.046 40.800 -0.058 0.000 0.921 174 D HN 0.396 nan 8.370 nan 0.000 0.454 175 S N 0.252 115.932 115.700 -0.034 0.000 2.341 175 S HA -0.140 4.330 4.470 0.000 0.000 0.216 175 S C 2.123 176.706 174.600 -0.027 0.000 1.034 175 S CA 1.082 59.266 58.200 -0.027 0.000 0.964 175 S CB -0.501 62.686 63.200 -0.021 0.000 0.882 175 S HN 0.221 nan 8.310 nan 0.000 0.469 176 L N 0.481 121.687 121.223 -0.028 0.000 2.465 176 L HA 0.413 4.753 4.340 0.000 0.000 0.224 176 L C 1.810 178.659 176.870 -0.034 0.000 1.145 176 L CA 0.909 55.732 54.840 -0.029 0.000 0.834 176 L CB -1.550 40.493 42.059 -0.028 0.000 0.944 176 L HN 0.306 nan 8.230 nan 0.000 0.451 177 L N -0.290 120.913 121.223 -0.033 0.000 2.354 177 L HA 0.334 4.674 4.340 0.000 0.000 0.212 177 L C 1.731 178.581 176.870 -0.033 0.000 1.091 177 L CA 0.328 55.148 54.840 -0.034 0.000 0.828 177 L CB -0.514 41.527 42.059 -0.031 0.000 0.973 177 L HN 0.430 nan 8.230 nan 0.000 0.461 184 F N 1.524 121.468 119.950 -0.010 0.000 2.538 184 F HA 0.623 5.150 4.527 -0.000 0.000 0.325 184 F C -0.500 175.300 175.800 -0.000 0.000 1.066 184 F CA -0.518 57.485 58.000 0.005 0.000 0.946 184 F CB 2.355 41.375 39.000 0.033 0.000 1.199 184 F HN 0.004 nan 8.300 nan 0.000 0.473 185 Q N 1.838 121.767 119.800 0.214 0.000 2.275 185 Q HA 0.424 4.764 4.340 0.000 0.000 0.258 185 Q C -1.776 174.286 176.000 0.104 0.000 0.960 185 Q CA -0.574 55.297 55.803 0.113 0.000 0.801 185 Q CB 2.743 31.518 28.738 0.062 0.000 1.302 185 Q HN 0.556 nan 8.270 nan 0.000 0.433 186 V N 6.611 126.570 119.914 0.076 0.000 2.257 186 V HA 0.451 4.571 4.120 0.000 0.000 0.269 186 V C -1.213 174.919 176.094 0.064 0.000 1.040 186 V CA -0.393 61.941 62.300 0.056 0.000 0.813 186 V CB 0.401 32.228 31.823 0.006 0.000 1.065 186 V HN 0.631 nan 8.190 nan 0.000 0.457 187 L N 8.708 129.991 121.223 0.099 0.000 2.259 187 L HA 0.568 4.908 4.340 0.000 0.000 0.288 187 L C -2.098 174.880 176.870 0.180 0.000 1.051 187 L CA -1.909 53.003 54.840 0.120 0.000 0.824 187 L CB 1.077 43.212 42.059 0.127 0.000 1.206 187 L HN 0.363 nan 8.230 nan 0.000 0.429 188 P HA 0.073 nan 4.420 nan 0.000 0.266 188 P C 0.010 177.417 177.300 0.177 0.000 1.195 188 P CA 0.176 63.368 63.100 0.154 0.000 0.768 188 P CB 1.171 32.923 31.700 0.087 0.000 0.838 189 G N 1.901 110.839 108.800 0.231 0.000 2.735 189 G HA2 0.361 4.321 3.960 0.000 0.000 0.301 189 G HA3 0.361 4.321 3.960 0.000 0.000 0.301 189 G C 0.096 175.057 174.900 0.103 0.000 1.279 189 G CA -0.872 44.328 45.100 0.166 0.000 1.019 189 G HN 0.302 nan 8.290 nan 0.000 0.497 190 R N 0.035 120.559 120.500 0.040 0.000 2.541 190 R HA 0.119 4.459 4.340 0.000 0.000 0.245 190 R C 0.176 176.498 176.300 0.037 0.000 1.154 190 R CA 0.624 56.733 56.100 0.016 0.000 1.179 190 R CB 0.175 30.456 30.300 -0.032 0.000 1.189 190 R HN 0.630 nan 8.270 nan 0.000 0.526 191 D N -1.636 118.813 120.400 0.082 0.000 2.480 191 D HA -0.009 4.631 4.640 0.000 0.000 0.276 191 D C 0.368 176.720 176.300 0.088 0.000 1.294 191 D CA -0.243 53.810 54.000 0.089 0.000 0.829 191 D CB 0.415 41.299 40.800 0.139 0.000 1.242 191 D HN -0.169 nan 8.370 nan 0.000 0.513 192 K N -0.519 119.935 120.400 0.090 0.000 3.587 192 K HA -0.126 4.194 4.320 0.000 0.000 0.294 192 K C 0.097 176.737 176.600 0.066 0.000 1.279 192 K CA 0.720 57.047 56.287 0.067 0.000 1.004 192 K CB -1.581 30.944 32.500 0.041 0.000 1.276 192 K HN 0.345 nan 8.250 nan 0.000 0.459 193 M N 1.648 121.304 119.600 0.094 0.000 2.162 193 M HA 0.244 4.724 4.480 0.000 0.000 0.356 193 M C 0.601 176.930 176.300 0.048 0.000 1.303 193 M CA -0.102 55.194 55.300 -0.006 0.000 1.116 193 M CB 0.337 32.852 32.600 -0.142 0.000 1.632 193 M HN 0.022 nan 8.290 nan 0.000 0.469 194 L N 4.546 125.753 121.223 -0.027 0.000 2.410 194 L HA 0.141 4.481 4.340 0.000 0.000 0.273 194 L C -0.846 175.962 176.870 -0.103 0.000 1.152 194 L CA -0.060 54.791 54.840 0.018 0.000 0.855 194 L CB -0.157 41.887 42.059 -0.026 0.000 1.129 194 L HN 0.494 nan 8.230 nan 0.000 0.463 195 Y N 2.305 122.609 120.300 0.007 0.000 2.334 195 Y HA 0.325 4.875 4.550 0.000 0.000 0.336 195 Y C 0.130 175.997 175.900 -0.056 0.000 0.960 195 Y CA -0.619 57.459 58.100 -0.037 0.000 1.164 195 Y CB 2.014 40.433 38.460 -0.069 0.000 1.155 195 Y HN 0.301 nan 8.280 nan 0.000 0.478 196 V N 4.802 124.740 119.914 0.040 0.000 2.385 196 V HA 0.718 4.838 4.120 0.000 0.000 0.269 196 V C -0.125 176.022 176.094 0.088 0.000 1.043 196 V CA -0.498 61.841 62.300 0.066 0.000 0.906 196 V CB 0.141 31.981 31.823 0.029 0.000 0.995 196 V HN 0.823 nan 8.190 nan 0.000 0.467 197 A N 6.597 129.466 122.820 0.083 0.000 2.309 197 A HA 0.844 5.164 4.320 0.000 0.000 0.290 197 A C 0.343 177.971 177.584 0.073 0.000 1.206 197 A CA 0.181 52.233 52.037 0.024 0.000 0.850 197 A CB 0.552 19.544 19.000 -0.012 0.000 1.118 197 A HN 1.752 nan 8.150 nan 0.000 0.523 198 A N 2.023 124.860 122.820 0.029 0.000 2.337 198 A HA 0.604 4.924 4.320 0.000 0.000 0.331 198 A C 0.473 177.979 177.584 -0.130 0.000 1.137 198 A CA -0.563 51.434 52.037 -0.067 0.000 0.807 198 A CB 0.966 20.024 19.000 0.096 0.000 1.250 198 A HN 0.849 nan 8.150 nan 0.000 0.468 199 Q N -0.213 119.461 119.800 -0.210 0.000 2.354 199 Q HA 0.053 4.393 4.340 0.000 0.000 0.203 199 Q C -0.260 175.671 176.000 -0.115 0.000 0.933 199 Q CA 1.060 56.770 55.803 -0.155 0.000 0.901 199 Q CB 0.117 28.748 28.738 -0.179 0.000 1.007 199 Q HN 0.878 nan 8.270 nan 0.000 0.495 200 N N -2.449 116.189 118.700 -0.105 0.000 2.927 200 N HA 0.065 4.805 4.740 0.000 0.000 0.248 200 N C -0.201 175.290 175.510 -0.032 0.000 1.443 200 N CA -0.564 52.445 53.050 -0.068 0.000 0.870 200 N CB 0.580 39.023 38.487 -0.074 0.000 1.444 200 N HN -0.338 nan 8.380 nan 0.000 0.519 201 E N 0.200 120.392 120.200 -0.013 0.000 2.077 201 E HA -0.177 4.173 4.350 0.000 0.000 0.193 201 E C 1.419 178.045 176.600 0.044 0.000 0.989 201 E CA 0.988 57.397 56.400 0.014 0.000 0.800 201 E CB -0.157 29.550 29.700 0.012 0.000 0.746 201 E HN 0.672 nan 8.360 nan 0.000 0.452 202 R N 1.026 121.547 120.500 0.035 0.000 2.091 202 R HA -0.176 4.164 4.340 0.000 0.000 0.238 202 R C 1.522 177.902 176.300 0.133 0.000 1.136 202 R CA 1.920 58.059 56.100 0.065 0.000 0.959 202 R CB -0.049 30.266 30.300 0.024 0.000 0.856 202 R HN 0.001 nan 8.270 nan 0.000 0.437 203 D N -0.453 120.003 120.400 0.093 0.000 2.117 203 D HA -0.107 4.533 4.640 0.000 0.000 0.197 203 D C 1.772 178.302 176.300 0.383 0.000 0.987 203 D CA 1.891 56.016 54.000 0.208 0.000 0.829 203 D CB -0.388 40.353 40.800 -0.097 0.000 0.961 203 D HN 0.254 nan 8.370 nan 0.000 0.460 204 T N 0.808 115.492 114.554 0.216 0.000 2.699 204 T HA -0.164 4.186 4.350 0.000 0.000 0.268 204 T C 1.798 176.608 174.700 0.184 0.000 1.036 204 T CA 0.608 62.826 62.100 0.197 0.000 1.147 204 T CB -0.268 68.656 68.868 0.093 0.000 0.862 204 T HN 0.014 nan 8.240 nan 0.000 0.446 205 L N -0.510 120.817 121.223 0.173 0.000 2.027 205 L HA 0.095 4.435 4.340 0.000 0.000 0.206 205 L C 2.055 179.022 176.870 0.163 0.000 1.074 205 L CA 1.373 56.294 54.840 0.135 0.000 0.745 205 L CB -0.946 41.190 42.059 0.128 0.000 0.898 205 L HN 0.453 nan 8.230 nan 0.000 0.433 206 W N -0.409 120.938 121.300 0.078 0.000 2.421 206 W HA -0.144 4.516 4.660 -0.000 0.000 0.270 206 W C 2.148 178.678 176.519 0.019 0.000 1.233 206 W CA 1.765 59.152 57.345 0.070 0.000 1.226 206 W CB 0.043 29.577 29.460 0.124 0.000 1.121 206 W HN 0.187 nan 8.180 nan 0.000 0.579 207 A N 0.151 123.083 122.820 0.185 0.000 1.850 207 A HA -0.027 4.294 4.320 0.000 0.000 0.212 207 A C 1.907 179.401 177.584 -0.149 0.000 1.208 207 A CA 1.295 53.288 52.037 -0.073 0.000 0.609 207 A CB -0.747 18.286 19.000 0.056 0.000 0.860 207 A HN 0.169 nan 8.150 nan 0.000 0.448 208 R N -0.254 120.217 120.500 -0.048 0.000 2.133 208 R HA -0.236 4.104 4.340 0.000 0.000 0.247 208 R C 2.458 178.693 176.300 -0.108 0.000 1.151 208 R CA 2.073 58.137 56.100 -0.060 0.000 0.971 208 R CB -0.384 29.906 30.300 -0.017 0.000 0.866 208 R HN 0.742 nan 8.270 nan 0.000 0.447 209 Q N -0.026 119.684 119.800 -0.149 0.000 2.084 209 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 209 Q C 1.805 177.630 176.000 -0.291 0.000 0.978 209 Q CA 1.946 57.625 55.803 -0.208 0.000 0.844 209 Q CB -0.352 28.242 28.738 -0.239 0.000 0.898 209 Q HN 0.193 nan 8.270 nan 0.000 0.426 210 V N 0.608 120.258 119.914 -0.439 0.000 2.358 210 V HA -0.212 3.908 4.120 0.000 0.000 0.246 210 V C 2.311 178.284 176.094 -0.201 0.000 1.047 210 V CA 1.716 63.753 62.300 -0.438 0.000 1.035 210 V CB -0.495 30.927 31.823 -0.668 0.000 0.658 210 V HN 0.443 nan 8.190 nan 0.000 0.452 211 L N -0.048 121.089 121.223 -0.144 0.000 2.191 211 L HA -0.143 4.197 4.340 0.000 0.000 0.212 211 L C 2.659 179.519 176.870 -0.016 0.000 1.103 211 L CA 1.218 56.060 54.840 0.004 0.000 0.769 211 L CB -0.848 41.202 42.059 -0.016 0.000 0.908 211 L HN 0.374 nan 8.230 nan 0.000 0.438 212 A N 0.775 123.549 122.820 -0.076 0.000 1.877 212 A HA -0.190 4.130 4.320 0.000 0.000 0.216 212 A C 2.335 179.867 177.584 -0.087 0.000 1.186 212 A CA 1.444 53.434 52.037 -0.077 0.000 0.620 212 A CB -0.390 18.560 19.000 -0.082 0.000 0.822 212 A HN 0.370 nan 8.150 nan 0.000 0.443 213 R N -0.817 119.625 120.500 -0.096 0.000 2.307 213 R HA 0.051 4.391 4.340 0.000 0.000 0.199 213 R C 1.625 177.862 176.300 -0.105 0.000 1.000 213 R CA 0.575 56.617 56.100 -0.096 0.000 1.023 213 R CB -0.111 30.132 30.300 -0.096 0.000 0.908 213 R HN 0.476 nan 8.270 nan 0.000 0.473 214 G N -0.223 108.514 108.800 -0.106 0.000 3.159 214 G HA2 -0.065 3.895 3.960 0.000 0.000 0.232 214 G HA3 -0.065 3.895 3.960 0.000 0.000 0.232 214 G C 0.028 174.524 174.900 -0.674 0.000 1.116 214 G CA -0.171 44.781 45.100 -0.247 0.000 0.767 214 G HN 0.182 nan 8.290 nan 0.000 0.547 215 D N -1.420 118.748 120.400 -0.387 0.000 3.077 215 D HA -0.191 4.449 4.640 0.000 0.000 0.212 215 D C 0.569 176.656 176.300 -0.356 0.000 1.125 215 D CA 0.680 54.468 54.000 -0.353 0.000 0.970 215 D CB -1.342 39.248 40.800 -0.349 0.000 1.110 215 D HN 0.455 nan 8.370 nan 0.000 0.419 216 Y N 0.156 120.411 120.300 -0.075 0.000 2.544 216 Y HA 0.114 4.664 4.550 0.000 0.000 0.286 216 Y C 1.721 177.573 175.900 -0.081 0.000 1.141 216 Y CA 1.042 59.096 58.100 -0.077 0.000 1.299 216 Y CB -0.095 38.312 38.460 -0.089 0.000 1.030 216 Y HN 0.047 nan 8.280 nan 0.000 0.543 217 D N 0.017 120.437 120.400 0.033 0.000 2.417 217 D HA -0.141 4.499 4.640 0.000 0.000 0.225 217 D C 1.540 177.828 176.300 -0.020 0.000 0.983 217 D CA 0.678 54.674 54.000 -0.007 0.000 0.949 217 D CB 0.015 40.799 40.800 -0.026 0.000 0.879 217 D HN 0.206 nan 8.370 nan 0.000 0.520 218 K N -0.133 120.260 120.400 -0.012 0.000 2.308 218 K HA 0.123 4.443 4.320 0.000 0.000 0.197 218 K C 0.739 177.330 176.600 -0.015 0.000 1.049 218 K CA 0.571 56.848 56.287 -0.018 0.000 0.991 218 K CB 0.183 32.669 32.500 -0.023 0.000 0.836 218 K HN 0.189 nan 8.250 nan 0.000 0.500 219 N N -0.287 118.415 118.700 0.004 0.000 2.168 219 N HA 0.122 4.862 4.740 0.000 0.000 0.216 219 N C -0.514 174.954 175.510 -0.069 0.000 1.259 219 N CA 0.026 53.068 53.050 -0.013 0.000 0.902 219 N CB 1.321 39.827 38.487 0.033 0.000 1.079 219 N HN -0.001 nan 8.380 nan 0.000 0.507 220 A N 1.216 123.997 122.820 -0.064 0.000 2.360 220 A HA 0.487 4.807 4.320 0.000 0.000 0.309 220 A C -0.425 177.068 177.584 -0.151 0.000 1.311 220 A CA -0.607 51.354 52.037 -0.127 0.000 0.805 220 A CB 0.530 19.471 19.000 -0.099 0.000 1.144 220 A HN 0.062 nan 8.150 nan 0.000 0.486 221 R N 1.438 121.778 120.500 -0.267 0.000 2.390 221 R HA 0.457 4.797 4.340 0.000 0.000 0.291 221 R C -0.423 175.797 176.300 -0.135 0.000 1.070 221 R CA -0.427 55.544 56.100 -0.215 0.000 1.014 221 R CB 1.383 31.498 30.300 -0.308 0.000 1.007 221 R HN 0.470 nan 8.270 nan 0.000 0.466 222 V N 4.934 124.813 119.914 -0.058 0.000 2.785 222 V HA 0.406 4.526 4.120 0.000 0.000 0.300 222 V C 0.516 176.608 176.094 -0.003 0.000 1.062 222 V CA -0.391 61.904 62.300 -0.008 0.000 1.029 222 V CB 1.186 33.023 31.823 0.022 0.000 1.024 222 V HN 0.665 nan 8.190 nan 0.000 0.477 223 I N 1.252 121.814 120.570 -0.014 0.000 2.969 223 I HA 0.850 5.020 4.170 0.000 0.000 0.307 223 I C -0.977 175.074 176.117 -0.110 0.000 1.149 223 I CA -0.840 60.411 61.300 -0.082 0.000 1.008 223 I CB 2.664 40.550 38.000 -0.190 0.000 1.232 223 I HN 0.735 nan 8.210 nan 0.000 0.435 224 N N 0.829 119.429 118.700 -0.166 0.000 2.732 224 N HA 0.246 4.986 4.740 0.000 0.000 0.259 224 N C 0.045 175.352 175.510 -0.340 0.000 1.402 224 N CA -0.812 52.123 53.050 -0.191 0.000 0.829 224 N CB 1.358 39.780 38.487 -0.109 0.000 1.495 224 N HN 0.823 nan 8.380 nan 0.000 0.511 225 E N 0.090 120.086 120.200 -0.340 0.000 2.077 225 E HA -0.243 4.107 4.350 0.000 0.000 0.193 225 E C 0.454 176.855 176.600 -0.331 0.000 0.989 225 E CA 1.493 57.596 56.400 -0.495 0.000 0.800 225 E CB -0.115 29.466 29.700 -0.198 0.000 0.746 225 E HN 0.551 nan 8.360 nan 0.000 0.452 226 N N 0.897 119.494 118.700 -0.172 0.000 2.058 226 N HA -0.164 4.576 4.740 0.000 0.000 0.191 226 N C 1.616 177.067 175.510 -0.098 0.000 1.037 226 N CA 1.495 54.489 53.050 -0.092 0.000 0.848 226 N CB -0.283 38.176 38.487 -0.047 0.000 1.021 226 N HN 0.303 nan 8.380 nan 0.000 0.422 227 E N 0.452 120.583 120.200 -0.115 0.000 2.085 227 E HA -0.147 4.203 4.350 0.000 0.000 0.194 227 E C 1.594 178.136 176.600 -0.097 0.000 0.994 227 E CA 0.867 57.220 56.400 -0.080 0.000 0.801 227 E CB 0.034 29.695 29.700 -0.065 0.000 0.743 227 E HN 0.365 nan 8.360 nan 0.000 0.453 228 E N 0.572 120.645 120.200 -0.212 0.000 2.107 228 E HA -0.114 4.236 4.350 0.000 0.000 0.191 228 E C 1.786 178.327 176.600 -0.099 0.000 0.982 228 E CA 0.384 56.667 56.400 -0.195 0.000 0.809 228 E CB -0.268 29.187 29.700 -0.408 0.000 0.756 228 E HN 0.283 nan 8.360 nan 0.000 0.459 229 N N 1.151 119.783 118.700 -0.113 0.000 2.149 229 N HA -0.164 4.576 4.740 0.000 0.000 0.188 229 N C 1.709 177.260 175.510 0.068 0.000 1.019 229 N CA 1.063 54.131 53.050 0.030 0.000 0.857 229 N CB 0.003 38.523 38.487 0.055 0.000 0.997 229 N HN 0.156 nan 8.380 nan 0.000 0.426 230 K N 0.961 121.385 120.400 0.040 0.000 1.973 230 K HA -0.098 4.222 4.320 0.000 0.000 0.212 230 K C 2.147 178.797 176.600 0.083 0.000 1.047 230 K CA 1.011 57.338 56.287 0.066 0.000 0.937 230 K CB -0.215 32.312 32.500 0.045 0.000 0.721 230 K HN 0.039 nan 8.250 nan 0.000 0.440 231 R N 0.774 121.310 120.500 0.060 0.000 2.113 231 R HA -0.195 4.145 4.340 0.000 0.000 0.244 231 R C 2.016 178.377 176.300 0.102 0.000 1.142 231 R CA 1.832 57.979 56.100 0.079 0.000 0.953 231 R CB -0.270 30.063 30.300 0.055 0.000 0.860 231 R HN 0.141 nan 8.270 nan 0.000 0.438 232 I N 0.377 120.980 120.570 0.056 0.000 2.286 232 I HA -0.185 3.985 4.170 0.000 0.000 0.248 232 I C 2.261 178.458 176.117 0.133 0.000 1.115 232 I CA 1.294 62.606 61.300 0.020 0.000 1.392 232 I CB -1.235 36.706 38.000 -0.099 0.000 1.065 232 I HN 0.186 nan 8.210 nan 0.000 0.418 233 S N 0.704 116.497 115.700 0.156 0.000 2.402 233 S HA -0.050 4.420 4.470 0.000 0.000 0.229 233 S C 2.016 176.761 174.600 0.242 0.000 1.021 233 S CA 0.620 58.961 58.200 0.235 0.000 0.974 233 S CB -0.011 63.360 63.200 0.285 0.000 0.800 233 S HN 0.220 nan 8.310 nan 0.000 0.484 234 I N 0.070 120.769 120.570 0.214 0.000 2.127 234 I HA -0.200 3.970 4.170 0.000 0.000 0.241 234 I C 2.049 178.309 176.117 0.239 0.000 1.075 234 I CA 1.222 62.637 61.300 0.191 0.000 1.334 234 I CB -1.529 36.572 38.000 0.169 0.000 1.040 234 I HN 0.463 nan 8.210 nan 0.000 0.405 235 W N 1.516 122.887 121.300 0.118 0.000 2.305 235 W HA -0.244 4.416 4.660 0.000 0.000 0.308 235 W C 2.510 179.169 176.519 0.235 0.000 1.226 235 W CA 1.666 59.137 57.345 0.211 0.000 1.253 235 W CB -0.382 29.185 29.460 0.177 0.000 1.146 235 W HN 0.059 nan 8.180 nan 0.000 0.507 236 L N -0.194 121.280 121.223 0.419 0.000 2.313 236 L HA -0.146 4.194 4.340 0.000 0.000 0.214 236 L C 2.028 179.023 176.870 0.208 0.000 1.119 236 L CA 0.926 55.957 54.840 0.320 0.000 0.809 236 L CB -0.667 41.505 42.059 0.188 0.000 0.933 236 L HN -0.111 nan 8.230 nan 0.000 0.449 237 D N -0.427 120.060 120.400 0.145 0.000 2.097 237 D HA -0.125 4.515 4.640 0.000 0.000 0.197 237 D C 2.072 178.347 176.300 -0.042 0.000 0.984 237 D CA 1.764 55.811 54.000 0.079 0.000 0.826 237 D CB -0.204 40.633 40.800 0.062 0.000 0.973 237 D HN 0.247 nan 8.370 nan 0.000 0.460 238 T N 0.346 114.793 114.554 -0.179 0.000 2.545 238 T HA -0.193 4.157 4.350 0.000 0.000 0.261 238 T C 1.902 176.305 174.700 -0.494 0.000 1.097 238 T CA 1.271 63.089 62.100 -0.470 0.000 1.189 238 T CB -0.807 67.520 68.868 -0.902 0.000 0.863 238 T HN 0.244 nan 8.240 nan 0.000 0.405 239 Y N -1.031 119.092 120.300 -0.295 0.000 2.511 239 Y HA 0.279 4.829 4.550 0.000 0.000 0.279 239 Y C 0.583 176.323 175.900 -0.266 0.000 1.157 239 Y CA -0.048 57.824 58.100 -0.381 0.000 1.300 239 Y CB 0.251 38.251 38.460 -0.766 0.000 1.052 239 Y HN 0.257 nan 8.280 nan 0.000 0.529 240 Y N -1.047 119.260 120.300 0.012 0.000 2.909 240 Y HA 0.204 4.754 4.550 -0.000 0.000 0.239 240 Y C -1.852 174.098 175.900 0.083 0.000 1.023 240 Y CA -1.870 56.272 58.100 0.070 0.000 1.124 240 Y CB 0.527 39.064 38.460 0.128 0.000 1.226 240 Y HN -0.069 nan 8.280 nan 0.000 0.652 241 P HA -0.200 nan 4.420 nan 0.000 0.219 241 P C 1.008 178.399 177.300 0.150 0.000 1.146 241 P CA 1.435 64.614 63.100 0.132 0.000 0.808 241 P CB 0.526 32.255 31.700 0.047 0.000 0.779 242 Q N -0.709 119.173 119.800 0.137 0.000 2.436 242 Q HA 0.007 4.347 4.340 0.000 0.000 0.209 242 Q C 0.912 177.008 176.000 0.160 0.000 0.965 242 Q CA 0.066 55.942 55.803 0.121 0.000 0.910 242 Q CB -0.875 27.915 28.738 0.087 0.000 0.980 242 Q HN 0.271 nan 8.270 nan 0.000 0.491 243 L N 1.690 123.059 121.223 0.243 0.000 2.530 243 L HA 0.164 4.504 4.340 0.000 0.000 0.273 243 L C -0.303 176.740 176.870 0.289 0.000 1.141 243 L CA -0.295 54.705 54.840 0.267 0.000 0.905 243 L CB 0.174 42.407 42.059 0.290 0.000 1.202 243 L HN 0.019 nan 8.230 nan 0.000 0.473 244 A N 7.158 130.055 122.820 0.129 0.000 2.541 244 A HA 0.316 4.636 4.320 0.000 0.000 0.293 244 A C -0.547 177.044 177.584 0.013 0.000 1.307 244 A CA -0.083 51.957 52.037 0.005 0.000 0.978 244 A CB -1.175 17.781 19.000 -0.073 0.000 1.111 244 A HN 0.781 nan 8.150 nan 0.000 0.535 245 Y N -0.194 120.015 120.300 -0.151 0.000 2.633 245 Y HA 0.746 5.297 4.550 0.000 0.000 0.339 245 Y C 0.003 175.813 175.900 -0.149 0.000 1.045 245 Y CA -1.253 56.757 58.100 -0.151 0.000 1.098 245 Y CB 0.869 39.292 38.460 -0.062 0.000 1.296 245 Y HN 0.312 nan 8.280 nan 0.000 0.494 246 Y N 0.251 120.695 120.300 0.241 0.000 2.488 246 Y HA 0.500 5.050 4.550 0.000 0.000 0.262 246 Y C 0.801 176.872 175.900 0.285 0.000 1.108 246 Y CA 0.227 58.492 58.100 0.275 0.000 1.299 246 Y CB 0.557 39.297 38.460 0.466 0.000 1.231 246 Y HN 0.637 nan 8.280 nan 0.000 0.507 247 R N -0.700 120.117 120.500 0.528 0.000 2.741 247 R HA 0.489 4.829 4.340 0.000 0.000 0.276 247 R C -2.358 174.078 176.300 0.226 0.000 1.028 247 R CA -0.618 55.692 56.100 0.350 0.000 0.865 247 R CB 0.961 31.369 30.300 0.181 0.000 1.268 247 R HN 0.078 nan 8.270 nan 0.000 0.475 248 I N 2.131 122.781 120.570 0.134 0.000 2.433 248 I HA 0.417 4.587 4.170 0.000 0.000 0.292 248 I C -0.408 175.699 176.117 -0.016 0.000 1.001 248 I CA -1.000 60.277 61.300 -0.038 0.000 1.119 248 I CB 1.598 39.608 38.000 0.016 0.000 1.289 248 I HN 0.422 nan 8.210 nan 0.000 0.438 249 H N 5.248 124.215 119.070 -0.173 0.000 2.482 249 H HA 0.383 4.939 4.556 0.000 0.000 0.344 249 H C -0.611 174.657 175.328 -0.099 0.000 1.151 249 H CA -0.985 54.991 56.048 -0.120 0.000 1.300 249 H CB 1.275 30.833 29.762 -0.340 0.000 1.494 249 H HN 0.498 nan 8.280 nan 0.000 0.542 250 F N 0.002 119.958 119.950 0.010 0.000 2.815 250 F HA 0.140 4.667 4.527 0.000 0.000 0.335 250 F C 1.047 176.835 175.800 -0.021 0.000 1.179 250 F CA -0.525 57.472 58.000 -0.006 0.000 1.204 250 F CB 0.152 39.145 39.000 -0.012 0.000 1.050 250 F HN 0.437 nan 8.300 nan 0.000 0.510 251 D N 0.440 120.888 120.400 0.079 0.000 2.103 251 D HA -0.189 4.452 4.640 0.000 0.000 0.190 251 D C 0.619 176.930 176.300 0.020 0.000 0.997 251 D CA 1.511 55.522 54.000 0.019 0.000 0.833 251 D CB -0.016 40.768 40.800 -0.027 0.000 0.961 251 D HN 0.295 nan 8.370 nan 0.000 0.447 252 E N 0.390 120.591 120.200 0.002 0.000 1.993 252 E HA 0.092 4.442 4.350 0.000 0.000 0.271 252 E C -1.793 174.809 176.600 0.003 0.000 1.008 252 E CA -1.526 54.875 56.400 0.002 0.000 0.814 252 E CB 1.610 31.302 29.700 -0.013 0.000 1.098 252 E HN 0.067 nan 8.360 nan 0.000 0.407 253 P HA -0.169 nan 4.420 nan 0.000 0.213 253 P C 0.859 178.228 177.300 0.115 0.000 1.170 253 P CA 1.087 64.280 63.100 0.155 0.000 0.898 253 P CB 0.246 32.045 31.700 0.164 0.000 0.787 254 R N -0.831 119.718 120.500 0.080 0.000 2.371 254 R HA -0.069 4.271 4.340 0.000 0.000 0.226 254 R C 0.633 176.899 176.300 -0.058 0.000 1.132 254 R CA 1.018 57.127 56.100 0.016 0.000 1.027 254 R CB -0.436 29.873 30.300 0.015 0.000 0.848 254 R HN 0.162 nan 8.270 nan 0.000 0.479 255 K N -0.194 120.162 120.400 -0.073 0.000 2.920 255 K HA 0.230 4.550 4.320 0.000 0.000 0.175 255 K C -2.691 173.795 176.600 -0.190 0.000 1.099 255 K CA -1.857 54.360 56.287 -0.116 0.000 0.939 255 K CB 1.790 34.246 32.500 -0.072 0.000 1.148 255 K HN -0.198 nan 8.250 nan 0.000 0.613 256 P HA -0.083 nan 4.420 nan 0.000 0.262 256 P C -0.661 176.440 177.300 -0.332 0.000 1.182 256 P CA -0.043 62.715 63.100 -0.570 0.000 0.761 256 P CB 0.742 31.973 31.700 -0.781 0.000 0.795 257 V N 5.313 125.062 119.914 -0.275 0.000 2.472 257 V HA 0.373 4.493 4.120 0.000 0.000 0.290 257 V C -0.289 175.761 176.094 -0.073 0.000 1.037 257 V CA -0.293 61.950 62.300 -0.096 0.000 0.908 257 V CB 1.025 32.851 31.823 0.004 0.000 0.985 257 V HN 0.357 nan 8.190 nan 0.000 0.454 258 F N 5.078 124.974 119.950 -0.090 0.000 2.403 258 F HA 0.584 5.111 4.527 -0.000 0.000 0.355 258 F C -0.970 174.954 175.800 0.207 0.000 1.119 258 F CA -2.104 55.867 58.000 -0.048 0.000 1.007 258 F CB 1.013 39.969 39.000 -0.073 0.000 1.194 258 F HN 0.432 nan 8.300 nan 0.000 0.443 259 W N 7.340 128.620 121.300 -0.033 0.000 2.316 259 W HA 0.596 5.256 4.660 -0.000 0.000 0.311 259 W C -1.056 175.419 176.519 -0.073 0.000 1.217 259 W CA -0.897 56.385 57.345 -0.105 0.000 1.199 259 W CB 1.002 30.377 29.460 -0.142 0.000 1.202 259 W HN 0.304 nan 8.180 nan 0.000 0.528 260 L N 1.835 123.142 121.223 0.140 0.000 2.376 260 L HA 0.384 4.724 4.340 0.000 0.000 0.258 260 L C 0.054 177.034 176.870 0.184 0.000 1.013 260 L CA -0.687 54.182 54.840 0.048 0.000 0.822 260 L CB 2.216 44.153 42.059 -0.203 0.000 1.388 260 L HN 0.244 nan 8.230 nan 0.000 0.413 261 S N 1.333 117.093 115.700 0.100 0.000 2.474 261 S HA 0.257 4.727 4.470 0.000 0.000 0.276 261 S C 1.172 175.781 174.600 0.014 0.000 1.227 261 S CA -0.148 58.110 58.200 0.096 0.000 1.050 261 S CB 0.494 63.635 63.200 -0.099 0.000 0.939 261 S HN 0.673 nan 8.310 nan 0.000 0.490 262 R N 3.639 124.145 120.500 0.010 0.000 2.088 262 R HA -0.151 4.189 4.340 0.000 0.000 0.232 262 R C 1.887 178.176 176.300 -0.018 0.000 1.136 262 R CA 2.260 58.350 56.100 -0.017 0.000 0.926 262 R CB -0.538 29.746 30.300 -0.026 0.000 0.837 262 R HN 0.709 nan 8.270 nan 0.000 0.429 263 Q N -0.255 119.531 119.800 -0.023 0.000 2.308 263 Q HA -0.141 4.199 4.340 0.000 0.000 0.209 263 Q C 1.006 176.991 176.000 -0.025 0.000 0.985 263 Q CA 1.797 57.585 55.803 -0.025 0.000 0.881 263 Q CB 0.146 28.866 28.738 -0.030 0.000 0.917 263 Q HN 0.325 nan 8.270 nan 0.000 0.443 264 R N -0.852 119.626 120.500 -0.036 0.000 2.600 264 R HA 0.188 4.528 4.340 0.000 0.000 0.392 264 R C -0.617 175.677 176.300 -0.010 0.000 1.032 264 R CA -0.285 55.799 56.100 -0.026 0.000 1.139 264 R CB 0.341 30.613 30.300 -0.046 0.000 1.400 264 R HN -0.002 nan 8.270 nan 0.000 0.566 265 N N 1.303 119.998 118.700 -0.008 0.000 2.458 265 N HA 0.017 4.757 4.740 0.000 0.000 0.270 265 N C -0.307 175.213 175.510 0.015 0.000 1.102 265 N CA 0.194 53.248 53.050 0.007 0.000 0.967 265 N CB 1.054 39.539 38.487 -0.003 0.000 1.078 265 N HN 0.119 nan 8.380 nan 0.000 0.471 266 T N 1.186 115.758 114.554 0.031 0.000 3.438 266 T HA 0.440 4.790 4.350 0.000 0.000 0.244 266 T C 0.078 174.804 174.700 0.044 0.000 1.269 266 T CA -0.614 61.504 62.100 0.031 0.000 1.371 266 T CB -0.709 68.177 68.868 0.029 0.000 1.002 266 T HN 0.355 nan 8.240 nan 0.000 0.637 267 M N 1.797 121.423 119.600 0.043 0.000 2.591 267 M HA 0.574 5.055 4.480 0.000 0.000 0.306 267 M C -0.173 176.148 176.300 0.035 0.000 1.190 267 M CA -0.829 54.503 55.300 0.054 0.000 0.889 267 M CB 2.784 35.431 32.600 0.079 0.000 1.728 267 M HN 0.411 nan 8.290 nan 0.000 0.458 268 S N 0.178 115.899 115.700 0.036 0.000 2.617 268 S HA 0.330 4.800 4.470 0.000 0.000 0.283 268 S C 0.725 175.340 174.600 0.024 0.000 1.189 268 S CA -0.893 57.322 58.200 0.025 0.000 1.036 268 S CB 1.677 64.890 63.200 0.022 0.000 1.014 268 S HN 0.885 nan 8.310 nan 0.000 0.522 269 K N 1.062 121.471 120.400 0.015 0.000 2.163 269 K HA -0.305 4.015 4.320 0.000 0.000 0.210 269 K C 1.758 178.369 176.600 0.018 0.000 1.048 269 K CA 1.985 58.279 56.287 0.012 0.000 0.928 269 K CB -0.250 32.254 32.500 0.006 0.000 0.716 269 K HN 0.521 nan 8.250 nan 0.000 0.459 270 K N 1.130 121.543 120.400 0.022 0.000 2.001 270 K HA -0.102 4.218 4.320 0.000 0.000 0.208 270 K C 1.764 178.388 176.600 0.041 0.000 1.048 270 K CA 2.044 58.347 56.287 0.026 0.000 0.932 270 K CB -0.149 32.365 32.500 0.023 0.000 0.715 270 K HN 0.336 nan 8.250 nan 0.000 0.437 271 E N -0.037 120.195 120.200 0.052 0.000 2.110 271 E HA -0.143 4.207 4.350 0.000 0.000 0.193 271 E C 1.966 178.621 176.600 0.092 0.000 0.988 271 E CA 1.147 57.598 56.400 0.085 0.000 0.804 271 E CB -0.090 29.669 29.700 0.098 0.000 0.745 271 E HN 0.208 nan 8.360 nan 0.000 0.458 272 L N 1.001 122.258 121.223 0.057 0.000 2.012 272 L HA -0.226 4.114 4.340 0.000 0.000 0.210 272 L C 2.704 179.591 176.870 0.030 0.000 1.073 272 L CA 1.607 56.468 54.840 0.035 0.000 0.748 272 L CB -0.598 41.468 42.059 0.013 0.000 0.891 272 L HN 0.251 nan 8.230 nan 0.000 0.431 273 E N 0.130 120.346 120.200 0.026 0.000 2.409 273 E HA -0.138 4.212 4.350 0.000 0.000 0.198 273 E C 1.904 178.519 176.600 0.025 0.000 1.024 273 E CA 0.942 57.352 56.400 0.017 0.000 0.861 273 E CB 0.106 29.812 29.700 0.010 0.000 0.788 273 E HN 0.333 nan 8.360 nan 0.000 0.521 274 V N 1.276 121.222 119.914 0.053 0.000 2.255 274 V HA -0.220 3.900 4.120 0.000 0.000 0.243 274 V C 2.439 178.586 176.094 0.088 0.000 1.038 274 V CA 1.416 63.763 62.300 0.078 0.000 1.008 274 V CB -0.689 31.206 31.823 0.121 0.000 0.645 274 V HN 0.284 nan 8.190 nan 0.000 0.449 275 L N 0.752 122.036 121.223 0.102 0.000 2.010 275 L HA -0.269 4.071 4.340 0.000 0.000 0.219 275 L C 2.667 179.519 176.870 -0.030 0.000 1.077 275 L CA 2.615 57.461 54.840 0.009 0.000 0.773 275 L CB -1.123 40.852 42.059 -0.141 0.000 0.892 275 L HN 0.400 nan 8.230 nan 0.000 0.436 276 S N -1.500 114.189 115.700 -0.019 0.000 2.381 276 S HA -0.378 4.092 4.470 0.000 0.000 0.230 276 S C 2.053 176.605 174.600 -0.081 0.000 1.052 276 S CA 2.003 60.176 58.200 -0.044 0.000 1.068 276 S CB -0.402 62.783 63.200 -0.025 0.000 0.918 276 S HN 0.693 nan 8.310 nan 0.000 0.448 277 Q N 0.774 120.544 119.800 -0.049 0.000 2.046 277 Q HA 0.027 4.367 4.340 0.000 0.000 0.200 277 Q C 2.264 178.210 176.000 -0.091 0.000 0.975 277 Q CA 1.588 57.355 55.803 -0.059 0.000 0.836 277 Q CB -0.126 28.600 28.738 -0.019 0.000 0.896 277 Q HN 0.530 nan 8.270 nan 0.000 0.428 278 K N -0.103 120.260 120.400 -0.061 0.000 2.057 278 K HA -0.105 4.215 4.320 0.000 0.000 0.206 278 K C 2.166 178.544 176.600 -0.371 0.000 1.050 278 K CA 1.070 57.291 56.287 -0.109 0.000 0.935 278 K CB -0.324 32.263 32.500 0.145 0.000 0.715 278 K HN 0.245 nan 8.250 nan 0.000 0.439 279 L N 0.878 121.884 121.223 -0.362 0.000 1.989 279 L HA -0.180 4.160 4.340 0.000 0.000 0.211 279 L C 2.850 179.490 176.870 -0.384 0.000 1.071 279 L CA 1.291 55.860 54.840 -0.452 0.000 0.749 279 L CB -0.514 41.324 42.059 -0.369 0.000 0.890 279 L HN 0.208 nan 8.230 nan 0.000 0.431 280 R N 0.326 120.655 120.500 -0.285 0.000 2.133 280 R HA -0.256 4.084 4.340 0.000 0.000 0.247 280 R C 2.225 178.355 176.300 -0.283 0.000 1.151 280 R CA 1.678 57.617 56.100 -0.268 0.000 0.971 280 R CB -0.286 29.900 30.300 -0.191 0.000 0.866 280 R HN 0.409 nan 8.270 nan 0.000 0.447 281 A N 0.994 123.658 122.820 -0.260 0.000 1.933 281 A HA -0.114 4.206 4.320 0.000 0.000 0.218 281 A C 2.167 179.589 177.584 -0.270 0.000 1.175 281 A CA 1.219 53.119 52.037 -0.227 0.000 0.628 281 A CB -0.431 18.460 19.000 -0.182 0.000 0.814 281 A HN 0.365 nan 8.150 nan 0.000 0.444 282 L N -1.353 119.641 121.223 -0.382 0.000 2.465 282 L HA 0.037 4.377 4.340 0.000 0.000 0.224 282 L C 0.624 177.321 176.870 -0.288 0.000 1.145 282 L CA 0.433 55.053 54.840 -0.367 0.000 0.834 282 L CB -0.389 41.348 42.059 -0.536 0.000 0.944 282 L HN 0.370 nan 8.230 nan 0.000 0.451 283 M N -0.421 118.939 119.600 -0.399 0.000 2.182 283 M HA 0.251 4.731 4.480 0.000 0.000 0.285 283 M C -1.859 173.957 176.300 -0.806 0.000 0.956 283 M CA -1.586 53.311 55.300 -0.673 0.000 0.878 283 M CB 1.302 33.357 32.600 -0.909 0.000 1.373 283 M HN -0.265 nan 8.290 nan 0.000 0.393 284 P HA -0.244 nan 4.420 nan 0.000 0.217 284 P C 1.029 178.083 177.300 -0.409 0.000 1.158 284 P CA 1.938 64.846 63.100 -0.320 0.000 0.887 284 P CB -0.286 31.398 31.700 -0.027 0.000 0.792 285 Y N -1.280 118.688 120.300 -0.552 0.000 2.483 285 Y HA 0.221 4.771 4.550 0.000 0.000 0.291 285 Y C 0.977 176.756 175.900 -0.201 0.000 1.143 285 Y CA -0.332 57.550 58.100 -0.364 0.000 1.289 285 Y CB -1.632 36.539 38.460 -0.480 0.000 0.983 285 Y HN -0.171 nan 8.280 nan 0.000 0.556 286 A N 1.562 123.966 122.820 -0.692 0.000 2.354 286 A HA 0.183 4.503 4.320 0.000 0.000 0.281 286 A C 0.574 178.010 177.584 -0.248 0.000 1.174 286 A CA -0.294 51.487 52.037 -0.427 0.000 0.828 286 A CB 0.090 18.756 19.000 -0.556 0.000 1.099 286 A HN 0.402 nan 8.150 nan 0.000 0.516 287 D N 1.011 121.324 120.400 -0.145 0.000 2.183 287 D HA -0.005 4.635 4.640 0.000 0.000 0.203 287 D C 0.903 177.133 176.300 -0.116 0.000 0.969 287 D CA 1.969 55.905 54.000 -0.107 0.000 0.842 287 D CB 0.131 40.893 40.800 -0.064 0.000 0.957 287 D HN 0.670 nan 8.370 nan 0.000 0.484 288 S N -1.594 114.027 115.700 -0.131 0.000 2.727 288 S HA 0.584 5.054 4.470 0.000 0.000 0.278 288 S C -1.074 173.434 174.600 -0.152 0.000 1.186 288 S CA -0.964 57.161 58.200 -0.125 0.000 0.836 288 S CB 2.505 65.655 63.200 -0.085 0.000 1.186 288 S HN -0.176 nan 8.310 nan 0.000 0.499 289 V N 2.050 121.886 119.914 -0.131 0.000 2.532 289 V HA 0.489 4.609 4.120 0.000 0.000 0.294 289 V C -0.633 175.419 176.094 -0.071 0.000 1.036 289 V CA -0.727 61.489 62.300 -0.140 0.000 0.876 289 V CB 1.471 33.188 31.823 -0.177 0.000 1.012 289 V HN 0.912 nan 8.190 nan 0.000 0.432 290 N N 3.486 122.155 118.700 -0.052 0.000 2.525 290 N HA 0.437 5.177 4.740 0.000 0.000 0.271 290 N C -1.061 174.478 175.510 0.049 0.000 1.194 290 N CA -0.057 52.991 53.050 -0.003 0.000 0.964 290 N CB 1.357 39.848 38.487 0.007 0.000 1.126 290 N HN 0.510 nan 8.380 nan 0.000 0.452 291 I N 1.643 122.239 120.570 0.045 0.000 2.439 291 I HA 0.187 4.357 4.170 0.000 0.000 0.283 291 I C -0.045 176.081 176.117 0.015 0.000 1.023 291 I CA -0.306 61.027 61.300 0.054 0.000 1.100 291 I CB 1.702 39.717 38.000 0.025 0.000 1.238 291 I HN 0.281 nan 8.210 nan 0.000 0.445 292 T N 6.463 121.035 114.554 0.030 0.000 2.829 292 T HA 0.547 4.897 4.350 0.000 0.000 0.282 292 T C 0.036 174.657 174.700 -0.131 0.000 0.990 292 T CA -0.555 61.508 62.100 -0.062 0.000 1.028 292 T CB 0.940 69.744 68.868 -0.106 0.000 0.951 292 T HN 0.229 nan 8.240 nan 0.000 0.460 293 L N 4.192 125.334 121.223 -0.136 0.000 2.281 293 L HA 0.366 4.706 4.340 0.000 0.000 0.285 293 L C 0.057 176.807 176.870 -0.200 0.000 1.074 293 L CA -0.555 54.211 54.840 -0.124 0.000 0.817 293 L CB 0.666 42.679 42.059 -0.078 0.000 1.168 293 L HN 0.395 nan 8.230 nan 0.000 0.434 294 M N 2.665 122.151 119.600 -0.190 0.000 2.367 294 M HA 0.253 4.733 4.480 0.000 0.000 0.339 294 M C -0.125 176.126 176.300 -0.081 0.000 1.177 294 M CA -0.494 54.646 55.300 -0.267 0.000 1.068 294 M CB 1.478 33.814 32.600 -0.440 0.000 1.602 294 M HN 0.375 nan 8.290 nan 0.000 0.457 295 D N 1.884 122.230 120.400 -0.091 0.000 2.339 295 D HA 0.058 4.698 4.640 0.000 0.000 0.241 295 D C 0.163 176.446 176.300 -0.028 0.000 1.183 295 D CA -0.095 53.881 54.000 -0.041 0.000 0.859 295 D CB 0.964 41.740 40.800 -0.041 0.000 1.067 295 D HN 0.420 nan 8.370 nan 0.000 0.484 296 D N 2.579 122.972 120.400 -0.012 0.000 2.191 296 D HA -0.184 4.456 4.640 0.000 0.000 0.195 296 D C 2.042 178.358 176.300 0.027 0.000 1.003 296 D CA 0.959 54.930 54.000 -0.048 0.000 0.867 296 D CB 0.267 40.987 40.800 -0.133 0.000 0.926 296 D HN 0.272 nan 8.370 nan 0.000 0.450 297 V N 0.679 120.607 119.914 0.023 0.000 2.270 297 V HA -0.248 3.872 4.120 0.000 0.000 0.245 297 V C 2.472 178.577 176.094 0.019 0.000 1.043 297 V CA 2.173 64.498 62.300 0.043 0.000 1.014 297 V CB -0.957 30.886 31.823 0.033 0.000 0.645 297 V HN 0.280 nan 8.190 nan 0.000 0.447 298 T N 0.707 115.254 114.554 -0.011 0.000 2.699 298 T HA -0.248 4.102 4.350 0.000 0.000 0.268 298 T C 2.052 176.674 174.700 -0.131 0.000 1.036 298 T CA 1.681 63.773 62.100 -0.012 0.000 1.147 298 T CB -0.618 68.273 68.868 0.039 0.000 0.862 298 T HN 0.561 nan 8.240 nan 0.000 0.446 299 A N 1.995 124.592 122.820 -0.372 0.000 1.851 299 A HA 0.079 4.399 4.320 0.000 0.000 0.216 299 A C 2.777 180.207 177.584 -0.257 0.000 1.195 299 A CA 2.240 53.746 52.037 -0.884 0.000 0.622 299 A CB -1.452 17.075 19.000 -0.788 0.000 0.831 299 A HN 0.573 nan 8.150 nan 0.000 0.444 300 A N -0.661 122.179 122.820 0.034 0.000 1.873 300 A HA 0.036 4.356 4.320 0.000 0.000 0.218 300 A C 2.501 180.144 177.584 0.098 0.000 1.193 300 A CA 2.280 54.423 52.037 0.176 0.000 0.629 300 A CB -1.593 17.547 19.000 0.232 0.000 0.826 300 A HN 0.907 nan 8.150 nan 0.000 0.447 301 G N -1.402 107.436 108.800 0.065 0.000 2.442 301 G HA2 -0.244 3.716 3.960 0.000 0.000 0.219 301 G HA3 -0.244 3.716 3.960 0.000 0.000 0.219 301 G C 1.617 176.538 174.900 0.035 0.000 1.141 301 G CA 1.093 46.228 45.100 0.059 0.000 0.763 301 G HN 0.629 nan 8.290 nan 0.000 0.554 302 Q N -0.154 119.679 119.800 0.056 0.000 2.119 302 Q HA 0.064 4.405 4.340 0.000 0.000 0.201 302 Q C 2.979 179.097 176.000 0.195 0.000 0.972 302 Q CA 1.089 56.987 55.803 0.157 0.000 0.847 302 Q CB -0.205 28.681 28.738 0.247 0.000 0.903 302 Q HN 0.483 nan 8.270 nan 0.000 0.433 303 A N 1.322 124.183 122.820 0.068 0.000 1.841 303 A HA -0.265 4.055 4.320 0.000 0.000 0.216 303 A C 1.812 179.102 177.584 -0.489 0.000 1.199 303 A CA 1.703 53.570 52.037 -0.282 0.000 0.621 303 A CB -0.676 17.802 19.000 -0.869 0.000 0.835 303 A HN 0.375 nan 8.150 nan 0.000 0.445 304 E N -0.297 119.540 120.200 -0.605 0.000 2.136 304 E HA -0.278 4.072 4.350 0.000 0.000 0.202 304 E C 2.274 178.736 176.600 -0.231 0.000 1.019 304 E CA 1.343 57.480 56.400 -0.438 0.000 0.819 304 E CB -0.381 29.302 29.700 -0.028 0.000 0.739 304 E HN 0.634 nan 8.360 nan 0.000 0.458 305 A N 1.187 123.950 122.820 -0.095 0.000 1.872 305 A HA -0.037 4.284 4.320 0.000 0.000 0.214 305 A C 2.499 180.034 177.584 -0.081 0.000 1.187 305 A CA 1.597 53.617 52.037 -0.029 0.000 0.614 305 A CB -0.998 18.026 19.000 0.039 0.000 0.826 305 A HN 0.350 nan 8.150 nan 0.000 0.442 306 G N -0.320 108.442 108.800 -0.062 0.000 2.422 306 G HA2 -0.095 3.865 3.960 0.000 0.000 0.218 306 G HA3 -0.095 3.865 3.960 0.000 0.000 0.218 306 G C 1.383 175.826 174.900 -0.763 0.000 1.146 306 G CA 1.113 46.083 45.100 -0.217 0.000 0.769 306 G HN 0.315 nan 8.290 nan 0.000 0.547 307 L N 0.713 121.521 121.223 -0.692 0.000 1.989 307 L HA -0.009 4.331 4.340 0.000 0.000 0.211 307 L C 2.798 179.485 176.870 -0.306 0.000 1.071 307 L CA 1.684 56.147 54.840 -0.628 0.000 0.749 307 L CB -0.845 40.780 42.059 -0.724 0.000 0.890 307 L HN 0.199 nan 8.230 nan 0.000 0.431 308 K N -1.085 119.225 120.400 -0.152 0.000 2.103 308 K HA -0.217 4.103 4.320 0.000 0.000 0.207 308 K C 2.098 178.647 176.600 -0.086 0.000 1.048 308 K CA 1.407 57.672 56.287 -0.037 0.000 0.930 308 K CB -0.149 32.368 32.500 0.027 0.000 0.716 308 K HN 0.392 nan 8.250 nan 0.000 0.444 309 Q N 0.204 119.925 119.800 -0.132 0.000 2.124 309 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 309 Q C 1.734 177.650 176.000 -0.139 0.000 0.977 309 Q CA 1.240 56.979 55.803 -0.107 0.000 0.850 309 Q CB 0.117 28.800 28.738 -0.092 0.000 0.901 309 Q HN 0.114 nan 8.270 nan 0.000 0.429 310 Q N -0.735 118.916 119.800 -0.249 0.000 2.360 310 Q HA 0.265 4.605 4.340 0.000 0.000 0.202 310 Q C -0.479 175.420 176.000 -0.169 0.000 0.915 310 Q CA 0.461 56.111 55.803 -0.256 0.000 0.943 310 Q CB 0.439 28.877 28.738 -0.500 0.000 1.064 310 Q HN 0.344 nan 8.270 nan 0.000 0.511 311 A N 0.146 122.892 122.820 -0.123 0.000 2.519 311 A HA -0.186 4.134 4.320 0.000 0.000 0.297 311 A C -0.780 176.771 177.584 -0.055 0.000 1.472 311 A CA 0.683 52.682 52.037 -0.063 0.000 0.739 311 A CB -2.050 16.922 19.000 -0.047 0.000 1.096 311 A HN 0.292 nan 8.150 nan 0.000 0.414 312 L N 1.369 122.561 121.223 -0.052 0.000 2.388 312 L HA 0.459 4.799 4.340 0.000 0.000 0.267 312 L C -2.093 174.854 176.870 0.127 0.000 0.995 312 L CA -2.108 52.727 54.840 -0.008 0.000 0.864 312 L CB 1.920 43.928 42.059 -0.084 0.000 1.216 312 L HN 0.217 nan 8.230 nan 0.000 0.430 313 P HA 0.156 nan 4.420 nan 0.000 0.269 313 P C -1.372 176.036 177.300 0.180 0.000 1.209 313 P CA 0.169 63.322 63.100 0.089 0.000 0.776 313 P CB 0.532 32.237 31.700 0.009 0.000 0.876 314 Y N -1.859 118.466 120.300 0.042 0.000 2.750 314 Y HA 0.683 5.233 4.550 0.000 0.000 0.335 314 Y C -1.493 174.465 175.900 0.098 0.000 1.252 314 Y CA -1.209 56.944 58.100 0.089 0.000 1.064 314 Y CB 0.578 39.120 38.460 0.137 0.000 1.321 314 Y HN 0.419 nan 8.280 nan 0.000 0.451 315 S N 1.890 117.739 115.700 0.248 0.000 2.614 315 S HA 0.459 4.929 4.470 0.000 0.000 0.275 315 S C -1.449 173.251 174.600 0.167 0.000 1.161 315 S CA -0.870 57.385 58.200 0.093 0.000 0.969 315 S CB 1.283 64.488 63.200 0.009 0.000 1.059 315 S HN 1.013 nan 8.310 nan 0.000 0.482 316 R N 2.959 123.519 120.500 0.100 0.000 2.594 316 R HA 0.381 4.721 4.340 0.000 0.000 0.272 316 R C -0.456 175.742 176.300 -0.171 0.000 1.074 316 R CA -0.155 55.845 56.100 -0.167 0.000 1.105 316 R CB 0.410 30.613 30.300 -0.162 0.000 1.008 316 R HN 0.696 nan 8.270 nan 0.000 0.472 317 R N 3.749 124.095 120.500 -0.258 0.000 2.718 317 R HA 0.180 4.520 4.340 0.000 0.000 0.266 317 R C -0.773 175.465 176.300 -0.103 0.000 1.776 317 R CA -0.605 55.415 56.100 -0.133 0.000 1.567 317 R CB 0.815 31.067 30.300 -0.081 0.000 1.336 317 R HN 0.728 nan 8.270 nan 0.000 0.619 318 N N 2.736 121.353 118.700 -0.139 0.000 2.345 318 N HA -0.067 4.673 4.740 0.000 0.000 0.243 318 N C 0.198 175.697 175.510 -0.018 0.000 1.246 318 N CA 0.991 53.955 53.050 -0.143 0.000 0.863 318 N CB 0.467 38.879 38.487 -0.126 0.000 1.096 318 N HN 0.610 nan 8.380 nan 0.000 0.446 319 H N -1.637 117.360 119.070 -0.121 0.000 3.054 319 H HA 0.366 4.922 4.556 0.000 0.000 0.271 319 H C 0.264 175.557 175.328 -0.058 0.000 1.551 319 H CA -0.907 55.090 56.048 -0.084 0.000 1.196 319 H CB 0.366 30.073 29.762 -0.091 0.000 1.867 319 H HN -0.020 nan 8.280 nan 0.000 0.637 320 K N 0.342 120.818 120.400 0.127 0.000 1.965 320 K HA -0.056 4.264 4.320 0.000 0.000 0.218 320 K C 2.263 178.845 176.600 -0.030 0.000 1.048 320 K CA 1.828 58.149 56.287 0.057 0.000 0.960 320 K CB -1.196 31.364 32.500 0.099 0.000 0.732 320 K HN 0.812 nan 8.250 nan 0.000 0.444 321 G N -0.306 108.548 108.800 0.091 0.000 2.513 321 G HA2 -0.163 3.797 3.960 0.000 0.000 0.219 321 G HA3 -0.163 3.797 3.960 0.000 0.000 0.219 321 G C 1.013 175.795 174.900 -0.196 0.000 1.160 321 G CA 1.932 47.050 45.100 0.030 0.000 0.767 321 G HN 0.620 nan 8.290 nan 0.000 0.571 322 G N -2.191 106.124 108.800 -0.809 0.000 2.927 322 G HA2 0.388 4.348 3.960 0.000 0.000 0.111 322 G HA3 0.388 4.348 3.960 0.000 0.000 0.111 322 G C -1.581 172.638 174.900 -1.134 0.000 1.198 322 G CA 0.332 44.896 45.100 -0.893 0.000 1.382 322 G HN 0.637 nan 8.290 nan 0.000 0.663 323 V N 0.740 120.119 119.914 -0.892 0.000 2.789 323 V HA 0.733 4.853 4.120 0.000 0.000 0.311 323 V C -0.667 175.222 176.094 -0.342 0.000 1.073 323 V CA -0.457 61.502 62.300 -0.568 0.000 0.921 323 V CB 1.982 33.445 31.823 -0.600 0.000 1.009 323 V HN 0.682 nan 8.190 nan 0.000 0.426 324 T N 4.594 118.984 114.554 -0.273 0.000 2.809 324 T HA 0.623 4.973 4.350 0.000 0.000 0.284 324 T C -0.851 173.626 174.700 -0.371 0.000 0.992 324 T CA -0.087 61.876 62.100 -0.228 0.000 0.957 324 T CB 0.552 69.361 68.868 -0.100 0.000 0.942 324 T HN 0.292 nan 8.240 nan 0.000 0.439 325 F N 2.288 122.117 119.950 -0.201 0.000 2.415 325 F HA 0.493 5.020 4.527 0.000 0.000 0.348 325 F C 0.232 176.086 175.800 0.090 0.000 1.119 325 F CA -0.900 57.071 58.000 -0.049 0.000 1.069 325 F CB 1.227 40.140 39.000 -0.144 0.000 1.124 325 F HN 0.176 nan 8.300 nan 0.000 0.472 326 V N 5.736 125.818 119.914 0.280 0.000 2.350 326 V HA 0.299 4.419 4.120 0.000 0.000 0.276 326 V C 0.208 176.458 176.094 0.260 0.000 1.028 326 V CA -0.732 61.697 62.300 0.216 0.000 0.860 326 V CB 1.057 32.951 31.823 0.117 0.000 0.990 326 V HN 0.522 nan 8.190 nan 0.000 0.453 327 I N 5.578 126.285 120.570 0.228 0.000 2.396 327 I HA 0.287 4.457 4.170 0.000 0.000 0.289 327 I C 0.548 176.740 176.117 0.125 0.000 1.056 327 I CA 0.358 61.772 61.300 0.191 0.000 1.365 327 I CB 0.639 38.720 38.000 0.136 0.000 1.407 327 I HN 0.690 nan 8.210 nan 0.000 0.509 328 Q N 3.736 123.601 119.800 0.109 0.000 2.990 328 Q HA 0.759 5.099 4.340 0.000 0.000 0.255 328 Q C 0.004 176.028 176.000 0.041 0.000 1.040 328 Q CA -0.903 54.938 55.803 0.063 0.000 0.897 328 Q CB 1.711 30.477 28.738 0.047 0.000 1.429 328 Q HN 0.816 nan 8.270 nan 0.000 0.497 329 G N 0.029 108.844 108.800 0.024 0.000 2.819 329 G HA2 -0.021 3.939 3.960 0.000 0.000 0.682 329 G HA3 -0.021 3.939 3.960 0.000 0.000 0.682 329 G C -0.415 174.493 174.900 0.014 0.000 1.481 329 G CA -0.565 44.543 45.100 0.014 0.000 0.904 329 G HN 0.816 nan 8.290 nan 0.000 0.563 330 A N 0.179 123.004 122.820 0.008 0.000 2.567 330 A HA 0.485 4.805 4.320 0.000 0.000 0.240 330 A C 0.704 178.293 177.584 0.008 0.000 1.053 330 A CA 0.701 52.742 52.037 0.008 0.000 0.755 330 A CB 0.037 19.040 19.000 0.004 0.000 0.978 330 A HN 1.436 nan 8.150 nan 0.000 0.507 331 L N 3.367 124.596 121.223 0.010 0.000 2.408 331 L HA 0.205 4.545 4.340 0.000 0.000 0.257 331 L C -0.005 176.869 176.870 0.007 0.000 1.053 331 L CA -0.717 54.128 54.840 0.010 0.000 0.922 331 L CB 0.943 43.011 42.059 0.015 0.000 1.261 331 L HN 0.947 nan 8.230 nan 0.000 0.458 332 D N 0.471 120.874 120.400 0.004 0.000 2.563 332 D HA -0.198 4.442 4.640 0.000 0.000 0.229 332 D C 1.003 177.305 176.300 0.003 0.000 1.159 332 D CA 0.537 54.539 54.000 0.003 0.000 0.869 332 D CB 0.973 41.773 40.800 0.000 0.000 1.203 332 D HN 0.487 nan 8.370 nan 0.000 0.478 333 D N 1.536 121.939 120.400 0.004 0.000 2.182 333 D HA -0.169 4.471 4.640 0.000 0.000 0.201 333 D C 1.788 178.090 176.300 0.003 0.000 0.986 333 D CA 0.958 54.961 54.000 0.005 0.000 0.847 333 D CB 0.101 40.904 40.800 0.005 0.000 0.942 333 D HN 0.251 nan 8.370 nan 0.000 0.467 334 V N 0.010 119.924 119.914 0.001 0.000 2.548 334 V HA -0.140 3.980 4.120 0.000 0.000 0.249 334 V C 1.876 177.968 176.094 -0.003 0.000 1.055 334 V CA 1.605 63.905 62.300 -0.001 0.000 1.065 334 V CB -0.149 31.672 31.823 -0.003 0.000 0.681 334 V HN 0.207 nan 8.190 nan 0.000 0.462 335 E N -0.317 119.880 120.200 -0.004 0.000 2.107 335 E HA -0.145 4.205 4.350 0.000 0.000 0.191 335 E C 2.218 178.815 176.600 -0.006 0.000 0.982 335 E CA 1.284 57.679 56.400 -0.008 0.000 0.809 335 E CB -0.050 29.645 29.700 -0.007 0.000 0.756 335 E HN 0.476 nan 8.360 nan 0.000 0.459 336 I N 1.059 121.629 120.570 0.001 0.000 2.264 336 I HA -0.261 3.909 4.170 0.000 0.000 0.248 336 I C 2.523 178.641 176.117 0.002 0.000 1.111 336 I CA 0.943 62.245 61.300 0.005 0.000 1.382 336 I CB -0.626 37.380 38.000 0.010 0.000 1.060 336 I HN 0.206 nan 8.210 nan 0.000 0.418 337 L N 1.706 122.930 121.223 0.001 0.000 2.005 337 L HA -0.202 4.138 4.340 0.000 0.000 0.207 337 L C 2.983 179.853 176.870 -0.000 0.000 1.072 337 L CA 1.750 56.591 54.840 0.001 0.000 0.744 337 L CB -0.650 41.410 42.059 0.002 0.000 0.895 337 L HN 0.202 nan 8.230 nan 0.000 0.433 338 R N 0.298 120.797 120.500 -0.002 0.000 2.096 338 R HA -0.221 4.119 4.340 0.000 0.000 0.240 338 R C 1.997 178.304 176.300 0.012 0.000 1.139 338 R CA 1.793 57.894 56.100 0.001 0.000 0.952 338 R CB -1.178 29.114 30.300 -0.014 0.000 0.854 338 R HN 0.431 nan 8.270 nan 0.000 0.436 339 A N 1.983 124.799 122.820 -0.008 0.000 1.859 339 A HA -0.193 4.127 4.320 0.000 0.000 0.217 339 A C 2.320 179.888 177.584 -0.027 0.000 1.198 339 A CA 1.803 53.831 52.037 -0.015 0.000 0.629 339 A CB -0.569 18.415 19.000 -0.027 0.000 0.830 339 A HN 0.367 nan 8.150 nan 0.000 0.446 340 R N -0.527 119.955 120.500 -0.029 0.000 2.103 340 R HA -0.210 4.130 4.340 0.000 0.000 0.242 340 R C 2.317 178.582 176.300 -0.057 0.000 1.142 340 R CA 1.950 58.024 56.100 -0.043 0.000 0.960 340 R CB -0.918 29.376 30.300 -0.010 0.000 0.858 340 R HN 0.788 nan 8.270 nan 0.000 0.439 341 Q N -0.375 119.413 119.800 -0.020 0.000 1.993 341 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 341 Q C 1.935 177.912 176.000 -0.038 0.000 0.984 341 Q CA 1.846 57.640 55.803 -0.016 0.000 0.837 341 Q CB -0.307 28.436 28.738 0.010 0.000 0.902 341 Q HN 0.309 nan 8.270 nan 0.000 0.423 342 F N -0.084 119.781 119.950 -0.142 0.000 2.192 342 F HA -0.230 4.297 4.527 0.000 0.000 0.301 342 F C 1.720 177.364 175.800 -0.260 0.000 1.079 342 F CA 1.053 58.947 58.000 -0.175 0.000 1.303 342 F CB 0.047 38.920 39.000 -0.211 0.000 1.024 342 F HN -0.120 nan 8.300 nan 0.000 0.494 343 V N 0.066 119.633 119.914 -0.577 0.000 2.535 343 V HA -0.190 3.930 4.120 0.000 0.000 0.246 343 V C 1.991 177.670 176.094 -0.693 0.000 1.045 343 V CA 1.817 63.554 62.300 -0.938 0.000 1.058 343 V CB -0.561 30.755 31.823 -0.845 0.000 0.689 343 V HN 0.265 nan 8.190 nan 0.000 0.461 344 D N -0.271 119.933 120.400 -0.327 0.000 2.178 344 D HA -0.149 4.491 4.640 0.000 0.000 0.201 344 D C 2.366 178.619 176.300 -0.077 0.000 0.980 344 D CA 1.730 55.676 54.000 -0.090 0.000 0.842 344 D CB 0.074 40.859 40.800 -0.026 0.000 0.948 344 D HN 0.407 nan 8.370 nan 0.000 0.472 345 S N -0.669 114.912 115.700 -0.198 0.000 2.335 345 S HA -0.198 4.272 4.470 0.000 0.000 0.216 345 S C 2.060 176.578 174.600 -0.136 0.000 1.032 345 S CA 0.789 58.890 58.200 -0.165 0.000 1.000 345 S CB -0.618 62.467 63.200 -0.192 0.000 0.928 345 S HN 0.316 nan 8.310 nan 0.000 0.434 346 Y N 0.929 120.948 120.300 -0.469 0.000 2.096 346 Y HA -0.312 4.238 4.550 0.000 0.000 0.278 346 Y C 2.027 178.046 175.900 0.198 0.000 1.192 346 Y CA 2.405 60.396 58.100 -0.182 0.000 1.143 346 Y CB -0.695 37.523 38.460 -0.403 0.000 0.963 346 Y HN 0.476 nan 8.280 nan 0.000 0.505 347 Y N -0.551 119.919 120.300 0.284 0.000 2.224 347 Y HA -0.281 4.269 4.550 0.000 0.000 0.289 347 Y C 2.602 178.569 175.900 0.111 0.000 1.146 347 Y CA 0.843 59.100 58.100 0.261 0.000 1.182 347 Y CB -0.297 38.297 38.460 0.223 0.000 0.983 347 Y HN 0.057 nan 8.280 nan 0.000 0.524 348 R N -0.367 120.238 120.500 0.175 0.000 2.170 348 R HA -0.143 4.197 4.340 0.000 0.000 0.242 348 R C 1.970 178.255 176.300 -0.026 0.000 1.145 348 R CA 1.781 57.912 56.100 0.052 0.000 0.984 348 R CB -0.404 29.884 30.300 -0.019 0.000 0.869 348 R HN 0.314 nan 8.270 nan 0.000 0.455 349 T N -1.132 113.378 114.554 -0.074 0.000 2.815 349 T HA -0.072 4.278 4.350 0.000 0.000 0.244 349 T C 1.045 175.632 174.700 -0.189 0.000 1.040 349 T CA 0.913 62.832 62.100 -0.302 0.000 1.176 349 T CB -0.191 68.406 68.868 -0.451 0.000 0.880 349 T HN 0.381 nan 8.240 nan 0.000 0.414 350 W N 1.610 122.914 121.300 0.007 0.000 3.211 350 W HA 0.515 5.175 4.660 0.000 0.000 0.292 350 W C 1.428 178.152 176.519 0.342 0.000 1.268 350 W CA 0.096 57.558 57.345 0.195 0.000 1.702 350 W CB -0.452 29.053 29.460 0.074 0.000 1.092 350 W HN 0.631 nan 8.180 nan 0.000 0.643 351 G N 0.763 109.821 108.800 0.430 0.000 2.806 351 G HA2 -0.191 3.769 3.960 0.000 0.000 0.236 351 G HA3 -0.191 3.769 3.960 0.000 0.000 0.236 351 G C 0.833 175.856 174.900 0.205 0.000 1.387 351 G CA -0.276 44.982 45.100 0.264 0.000 0.884 351 G HN 0.443 nan 8.290 nan 0.000 0.560 352 G N -1.046 107.669 108.800 -0.142 0.000 2.939 352 G HA2 0.160 4.120 3.960 0.000 0.000 0.210 352 G HA3 0.160 4.120 3.960 0.000 0.000 0.210 352 G C 1.517 176.423 174.900 0.010 0.000 1.160 352 G CA 1.005 45.956 45.100 -0.249 0.000 0.770 352 G HN 0.738 nan 8.290 nan 0.000 0.543 353 R N -1.156 119.361 120.500 0.028 0.000 2.200 353 R HA -0.102 4.238 4.340 0.000 0.000 0.234 353 R C 1.754 178.100 176.300 0.076 0.000 1.127 353 R CA 1.291 57.379 56.100 -0.021 0.000 0.989 353 R CB -0.159 30.023 30.300 -0.197 0.000 0.869 353 R HN 0.534 nan 8.270 nan 0.000 0.459 354 Y N -0.569 119.748 120.300 0.028 0.000 2.673 354 Y HA 0.226 4.776 4.550 0.000 0.000 0.278 354 Y C 0.189 176.138 175.900 0.082 0.000 1.127 354 Y CA -0.079 58.034 58.100 0.022 0.000 1.261 354 Y CB 0.863 39.331 38.460 0.013 0.000 1.412 354 Y HN -0.346 nan 8.280 nan 0.000 0.496 355 V N 4.773 124.752 119.914 0.109 0.000 2.394 355 V HA 0.317 4.437 4.120 0.000 0.000 0.282 355 V C -0.755 175.331 176.094 -0.013 0.000 1.031 355 V CA -0.766 61.486 62.300 -0.081 0.000 0.881 355 V CB 1.226 33.020 31.823 -0.048 0.000 0.982 355 V HN 0.167 nan 8.190 nan 0.000 0.451 356 Q N 3.883 123.609 119.800 -0.122 0.000 2.248 356 Q HA 0.671 5.011 4.340 0.000 0.000 0.263 356 Q C -1.314 174.565 176.000 -0.202 0.000 1.007 356 Q CA -0.471 55.341 55.803 0.015 0.000 0.877 356 Q CB 2.508 31.273 28.738 0.044 0.000 1.315 356 Q HN 0.556 nan 8.270 nan 0.000 0.454 357 F N -0.378 119.697 119.950 0.210 0.000 2.593 357 F HA 0.792 5.319 4.527 0.000 0.000 0.320 357 F C -0.338 175.528 175.800 0.109 0.000 1.060 357 F CA -0.870 57.207 58.000 0.128 0.000 0.940 357 F CB 2.389 41.403 39.000 0.024 0.000 1.268 357 F HN 0.668 nan 8.300 nan 0.000 0.475 358 A N 1.912 124.915 122.820 0.304 0.000 2.589 358 A HA 0.735 5.055 4.320 0.000 0.000 0.296 358 A C -1.888 175.789 177.584 0.154 0.000 1.062 358 A CA -0.613 51.535 52.037 0.185 0.000 0.686 358 A CB 1.189 20.260 19.000 0.119 0.000 1.282 358 A HN 0.487 nan 8.150 nan 0.000 0.404 359 I N 1.618 122.254 120.570 0.110 0.000 2.342 359 I HA 0.284 4.454 4.170 0.000 0.000 0.291 359 I C 0.740 176.898 176.117 0.067 0.000 1.010 359 I CA -0.108 61.242 61.300 0.083 0.000 1.308 359 I CB 0.940 38.978 38.000 0.063 0.000 1.400 359 I HN 0.865 nan 8.210 nan 0.000 0.488 360 E N 5.923 126.160 120.200 0.063 0.000 2.360 360 E HA 0.248 4.598 4.350 0.000 0.000 0.269 360 E C -0.882 175.739 176.600 0.035 0.000 1.022 360 E CA -0.481 55.947 56.400 0.046 0.000 0.887 360 E CB 0.838 30.565 29.700 0.045 0.000 0.990 360 E HN 0.422 nan 8.360 nan 0.000 0.426 361 L N 4.562 125.801 121.223 0.027 0.000 2.305 361 L HA 0.268 4.608 4.340 0.000 0.000 0.281 361 L C 0.652 177.532 176.870 0.017 0.000 1.085 361 L CA -0.484 54.368 54.840 0.021 0.000 0.813 361 L CB 0.684 42.754 42.059 0.018 0.000 1.157 361 L HN 0.369 nan 8.230 nan 0.000 0.436 362 K N 0.000 120.409 120.400 0.015 0.000 2.780 362 K HA 0.000 4.320 4.320 0.000 0.000 0.191 362 K CA 0.000 56.294 56.287 0.011 0.000 0.838 362 K CB 0.000 32.506 32.500 0.011 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543