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 2oid_1_B DATA FIRST_RESID 164 DATA SEQUENCE RFHSFSFYEL KNVTNNFDER PISXXGNKXX XGGFGVVYKG YVNNTTVAVK DATA SEQUENCE KLXXXXXXXX XXXKQQFDQE IKVMAKCQHE NLVELLGFSS DGDDLCLVYV DATA SEQUENCE YMPNGSLLDR LSCLDGTPPL SWHMRCKIAQ GAANGINFLH ENHHIHRDIK DATA SEQUENCE SANILLDEAF TAKISDFGLA RASXXXXXXV MXXRIVGTTA YMAPEALRGE DATA SEQUENCE ITPKSDIYSF GVVLLEIITG LPAVDEHREP QLLLDIKEEI EDEEKTIEDY DATA SEQUENCE IDKKMNDADS TSVEAMYSVA SQCLHEKKNK RPDIKKVQQL LQEMTA 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 164 R HA 0.000 nan 4.340 nan 0.000 0.208 164 R C 0.000 175.797 176.300 -0.839 0.000 0.893 164 R CA 0.000 55.743 56.100 -0.595 0.000 0.921 164 R CB 0.000 30.065 30.300 -0.392 0.000 0.687 165 F N 2.293 122.220 119.950 -0.039 0.000 2.574 165 F HA 0.459 4.979 4.527 -0.012 0.000 0.313 165 F C 0.057 175.729 175.800 -0.213 0.000 1.130 165 F CA -1.129 56.812 58.000 -0.098 0.000 0.936 165 F CB 1.853 40.791 39.000 -0.102 0.000 1.219 165 F HN 0.229 nan 8.300 nan 0.000 0.445 166 H N 1.395 120.398 119.070 -0.111 0.000 3.070 166 H HA 0.134 4.683 4.556 -0.011 0.000 0.313 166 H C 0.065 175.071 175.328 -0.538 0.000 0.997 166 H CA 0.004 55.849 56.048 -0.338 0.000 1.438 166 H CB 0.753 30.267 29.762 -0.413 0.000 1.455 166 H HN 0.592 nan 8.280 nan 0.000 0.575 167 S N 4.816 120.388 115.700 -0.213 0.000 2.513 167 S HA 0.235 4.699 4.470 -0.011 0.000 0.276 167 S C -0.892 173.653 174.600 -0.092 0.000 1.254 167 S CA -0.707 57.357 58.200 -0.226 0.000 1.053 167 S CB 0.049 63.259 63.200 0.016 0.000 0.958 167 S HN 0.460 nan 8.310 nan 0.000 0.491 168 F N 2.817 122.749 119.950 -0.031 0.000 2.421 168 F HA 0.449 4.969 4.527 -0.013 0.000 0.337 168 F C 0.956 176.738 175.800 -0.030 0.000 1.105 168 F CA -0.546 57.401 58.000 -0.089 0.000 1.049 168 F CB 1.758 40.653 39.000 -0.175 0.000 1.139 168 F HN 0.509 nan 8.300 nan 0.000 0.479 169 S N 2.458 118.144 115.700 -0.024 0.000 2.584 169 S HA 0.140 4.603 4.470 -0.011 0.000 0.273 169 S C 1.004 175.499 174.600 -0.175 0.000 1.311 169 S CA -0.460 57.648 58.200 -0.153 0.000 1.034 169 S CB 0.272 63.188 63.200 -0.472 0.000 0.939 169 S HN 0.597 nan 8.310 nan 0.000 0.513 170 F N 4.560 124.446 119.950 -0.106 0.000 2.234 170 F HA -0.084 4.437 4.527 -0.009 0.000 0.299 170 F C 1.615 177.424 175.800 0.016 0.000 1.087 170 F CA 1.849 59.866 58.000 0.029 0.000 1.340 170 F CB -0.422 38.649 39.000 0.117 0.000 1.031 170 F HN 0.901 nan 8.300 nan 0.000 0.500 171 Y N 0.338 120.737 120.300 0.165 0.000 2.070 171 Y HA -0.216 4.326 4.550 -0.012 0.000 0.280 171 Y C 2.060 177.905 175.900 -0.091 0.000 1.148 171 Y CA 1.223 59.342 58.100 0.032 0.000 1.125 171 Y CB -1.716 36.788 38.460 0.073 0.000 0.975 171 Y HN 0.204 nan 8.280 nan 0.000 0.492 172 E N 1.228 121.247 120.200 -0.301 0.000 2.082 172 E HA -0.284 4.060 4.350 -0.011 0.000 0.215 172 E C 2.094 178.586 176.600 -0.179 0.000 1.048 172 E CA 2.333 58.656 56.400 -0.129 0.000 0.869 172 E CB -0.859 28.740 29.700 -0.168 0.000 0.773 172 E HN 0.504 nan 8.360 nan 0.000 0.466 173 L N 0.930 121.992 121.223 -0.269 0.000 2.021 173 L HA -0.290 4.044 4.340 -0.011 0.000 0.215 173 L C 2.684 179.165 176.870 -0.648 0.000 1.074 173 L CA 1.947 56.570 54.840 -0.362 0.000 0.760 173 L CB -0.531 41.335 42.059 -0.321 0.000 0.889 173 L HN 0.080 nan 8.230 nan 0.000 0.433 174 K N -0.251 119.643 120.400 -0.844 0.000 2.025 174 K HA -0.123 4.190 4.320 -0.011 0.000 0.207 174 K C 1.913 178.060 176.600 -0.756 0.000 1.049 174 K CA 1.405 56.929 56.287 -1.271 0.000 0.933 174 K CB 0.049 32.094 32.500 -0.758 0.000 0.714 174 K HN 0.287 nan 8.250 nan 0.000 0.438 175 N N 0.532 119.000 118.700 -0.386 0.000 2.396 175 N HA -0.112 4.622 4.740 -0.011 0.000 0.180 175 N C 1.733 177.129 175.510 -0.190 0.000 1.028 175 N CA 1.347 54.261 53.050 -0.226 0.000 0.893 175 N CB -0.085 38.343 38.487 -0.098 0.000 0.967 175 N HN 0.249 nan 8.380 nan 0.000 0.440 176 V N -1.619 118.184 119.914 -0.185 0.000 2.809 176 V HA -0.002 4.111 4.120 -0.011 0.000 0.256 176 V C 1.836 177.962 176.094 0.053 0.000 1.080 176 V CA 1.804 64.084 62.300 -0.033 0.000 1.102 176 V CB -0.903 30.920 31.823 0.001 0.000 0.705 176 V HN 0.215 nan 8.190 nan 0.000 0.475 177 T N 0.246 114.694 114.554 -0.178 0.000 3.206 177 T HA 0.162 4.506 4.350 -0.011 0.000 0.253 177 T C 0.782 175.390 174.700 -0.153 0.000 1.042 177 T CA 0.360 62.372 62.100 -0.147 0.000 0.931 177 T CB -1.510 67.161 68.868 -0.329 0.000 1.029 177 T HN 0.724 nan 8.240 nan 0.000 0.564 178 N N 2.025 120.638 118.700 -0.146 0.000 2.727 178 N HA -0.242 4.491 4.740 -0.011 0.000 0.251 178 N C -0.204 175.201 175.510 -0.174 0.000 1.040 178 N CA 1.024 53.997 53.050 -0.128 0.000 0.712 178 N CB -2.197 36.257 38.487 -0.056 0.000 0.912 178 N HN 0.749 nan 8.380 nan 0.000 0.545 179 N N -0.043 118.478 118.700 -0.299 0.000 2.708 179 N HA -0.236 4.498 4.740 -0.011 0.000 0.255 179 N C -0.772 174.571 175.510 -0.279 0.000 1.046 179 N CA 1.019 53.877 53.050 -0.321 0.000 0.715 179 N CB -1.330 37.079 38.487 -0.130 0.000 0.895 179 N HN 0.448 nan 8.380 nan 0.000 0.545 180 F N -1.772 117.970 119.950 -0.348 0.000 3.019 180 F HA -0.267 4.256 4.527 -0.007 0.000 0.259 180 F C 0.794 176.351 175.800 -0.406 0.000 0.976 180 F CA 0.996 58.580 58.000 -0.694 0.000 0.876 180 F CB -1.632 37.031 39.000 -0.560 0.000 0.784 180 F HN 0.384 nan 8.300 nan 0.000 0.786 181 D N 2.209 122.557 120.400 -0.087 0.000 2.383 181 D HA -0.028 4.605 4.640 -0.011 0.000 0.275 181 D C 1.306 177.778 176.300 0.286 0.000 1.344 181 D CA 0.451 54.499 54.000 0.081 0.000 0.984 181 D CB 0.454 41.287 40.800 0.055 0.000 1.104 181 D HN 0.657 nan 8.370 nan 0.000 0.524 182 E N 2.941 123.345 120.200 0.340 0.000 2.489 182 E HA -0.007 4.336 4.350 -0.011 0.000 0.193 182 E C 0.569 177.290 176.600 0.202 0.000 1.057 182 E CA -0.374 56.274 56.400 0.414 0.000 0.866 182 E CB 0.245 30.156 29.700 0.352 0.000 0.916 182 E HN 0.295 nan 8.360 nan 0.000 0.500 183 R N 2.564 123.159 120.500 0.158 0.000 2.537 183 R HA 0.037 4.370 4.340 -0.011 0.000 0.281 183 R C -2.249 174.111 176.300 0.099 0.000 0.988 183 R CA -1.210 54.953 56.100 0.105 0.000 1.077 183 R CB 0.105 30.457 30.300 0.086 0.000 0.932 183 R HN -0.049 nan 8.270 nan 0.000 0.409 184 P HA -0.154 nan 4.420 nan 0.000 0.267 184 P C 0.741 178.080 177.300 0.066 0.000 1.195 184 P CA -0.037 63.099 63.100 0.059 0.000 0.773 184 P CB 0.427 32.154 31.700 0.045 0.000 0.837 185 I N -0.243 120.367 120.570 0.066 0.000 2.381 185 I HA -0.239 3.924 4.170 -0.011 0.000 0.255 185 I C 0.913 177.066 176.117 0.059 0.000 1.140 185 I CA 1.569 62.910 61.300 0.068 0.000 1.404 185 I CB -1.642 36.404 38.000 0.076 0.000 1.075 185 I HN 0.461 nan 8.210 nan 0.000 0.433 190 N N -0.827 117.966 118.700 0.155 0.000 2.171 190 N HA 0.168 4.902 4.740 -0.011 0.000 0.212 190 N C 0.609 176.282 175.510 0.272 0.000 1.184 190 N CA -0.244 52.926 53.050 0.201 0.000 0.888 190 N CB 1.056 39.663 38.487 0.200 0.000 1.038 190 N HN 0.380 nan 8.380 nan 0.000 0.517 196 G N -0.428 108.370 108.800 -0.003 0.000 2.556 196 G HA2 -0.103 3.850 3.960 -0.011 0.000 0.220 196 G HA3 -0.103 3.850 3.960 -0.011 0.000 0.220 196 G C 1.044 175.788 174.900 -0.259 0.000 1.156 196 G CA 1.850 46.907 45.100 -0.072 0.000 0.766 196 G HN 0.382 nan 8.290 nan 0.000 0.583 197 F N 0.450 120.402 119.950 0.004 0.000 2.724 197 F HA 0.515 5.035 4.527 -0.011 0.000 0.310 197 F C 0.943 176.759 175.800 0.026 0.000 1.107 197 F CA 0.205 58.216 58.000 0.018 0.000 1.218 197 F CB 1.453 40.471 39.000 0.031 0.000 1.042 197 F HN 0.418 nan 8.300 nan 0.000 0.540 198 G N -0.388 108.484 108.800 0.119 0.000 2.328 198 G HA2 0.374 4.328 3.960 -0.011 0.000 0.299 198 G HA3 0.374 4.328 3.960 -0.011 0.000 0.299 198 G C -1.887 173.023 174.900 0.016 0.000 1.435 198 G CA -0.909 44.238 45.100 0.078 0.000 0.865 198 G HN -0.176 nan 8.290 nan 0.000 0.601 199 V N -0.388 119.512 119.914 -0.023 0.000 2.686 199 V HA 0.615 4.729 4.120 -0.011 0.000 0.295 199 V C 0.253 176.181 176.094 -0.276 0.000 1.057 199 V CA -0.601 61.577 62.300 -0.203 0.000 1.012 199 V CB 1.608 33.238 31.823 -0.321 0.000 1.006 199 V HN 0.677 nan 8.190 nan 0.000 0.477 200 V N 4.317 124.006 119.914 -0.375 0.000 2.378 200 V HA 0.451 4.565 4.120 -0.011 0.000 0.288 200 V C -1.146 174.778 176.094 -0.285 0.000 1.016 200 V CA -0.573 61.612 62.300 -0.192 0.000 0.840 200 V CB 1.162 32.956 31.823 -0.049 0.000 0.994 200 V HN 0.727 nan 8.190 nan 0.000 0.431 201 Y N 2.622 122.975 120.300 0.089 0.000 2.393 201 Y HA 0.417 4.961 4.550 -0.011 0.000 0.341 201 Y C 0.514 176.390 175.900 -0.039 0.000 0.988 201 Y CA -1.018 57.119 58.100 0.061 0.000 1.078 201 Y CB 1.608 40.145 38.460 0.130 0.000 1.203 201 Y HN 0.438 nan 8.280 nan 0.000 0.453 202 K N 2.567 122.987 120.400 0.033 0.000 2.307 202 K HA 0.266 4.579 4.320 -0.011 0.000 0.285 202 K C 0.213 176.584 176.600 -0.382 0.000 1.073 202 K CA 0.073 56.171 56.287 -0.315 0.000 0.996 202 K CB -0.285 31.992 32.500 -0.372 0.000 0.994 202 K HN 0.974 nan 8.250 nan 0.000 0.452 203 G N 2.662 111.168 108.800 -0.489 0.000 2.820 203 G HA2 0.524 4.477 3.960 -0.011 0.000 0.291 203 G HA3 0.524 4.477 3.960 -0.011 0.000 0.291 203 G C -1.537 172.945 174.900 -0.696 0.000 1.323 203 G CA -0.519 44.357 45.100 -0.373 0.000 1.055 203 G HN 0.527 nan 8.290 nan 0.000 0.520 204 Y N -2.111 118.110 120.300 -0.132 0.000 2.544 204 Y HA 0.509 5.058 4.550 -0.002 0.000 0.342 204 Y C -0.544 175.319 175.900 -0.061 0.000 1.062 204 Y CA -0.843 57.200 58.100 -0.096 0.000 1.023 204 Y CB 2.816 41.224 38.460 -0.087 0.000 1.308 204 Y HN 0.349 nan 8.280 nan 0.000 0.457 205 V N 3.656 123.651 119.914 0.136 0.000 2.488 205 V HA 0.325 4.438 4.120 -0.011 0.000 0.293 205 V C 0.063 176.229 176.094 0.120 0.000 1.027 205 V CA -1.052 61.326 62.300 0.130 0.000 0.862 205 V CB 0.919 32.834 31.823 0.154 0.000 1.008 205 V HN 1.062 nan 8.190 nan 0.000 0.428 206 N N 3.946 122.704 118.700 0.096 0.000 1.911 206 N HA -0.303 4.430 4.740 -0.011 0.000 0.160 206 N C 0.646 176.202 175.510 0.078 0.000 0.585 206 N CA 2.505 55.596 53.050 0.068 0.000 1.293 206 N CB -0.493 38.032 38.487 0.062 0.000 1.355 206 N HN 0.842 nan 8.380 nan 0.000 0.425 207 N N -0.022 118.728 118.700 0.082 0.000 2.184 207 N HA 0.152 4.886 4.740 -0.011 0.000 0.206 207 N C -0.863 174.713 175.510 0.110 0.000 1.151 207 N CA 0.223 53.329 53.050 0.093 0.000 0.878 207 N CB 0.828 39.350 38.487 0.058 0.000 1.014 207 N HN 0.234 nan 8.380 nan 0.000 0.512 208 T N 1.629 116.243 114.554 0.101 0.000 2.987 208 T HA 0.124 4.467 4.350 -0.011 0.000 0.288 208 T C 0.021 174.734 174.700 0.021 0.000 0.981 208 T CA -0.139 62.002 62.100 0.068 0.000 1.031 208 T CB -0.147 68.761 68.868 0.067 0.000 0.976 208 T HN 0.074 nan 8.240 nan 0.000 0.612 209 T N 4.118 118.651 114.554 -0.035 0.000 2.871 209 T HA 0.299 4.643 4.350 -0.011 0.000 0.296 209 T C 0.844 175.428 174.700 -0.192 0.000 0.998 209 T CA -0.495 61.423 62.100 -0.303 0.000 1.162 209 T CB 0.065 68.718 68.868 -0.359 0.000 0.947 209 T HN 0.512 nan 8.240 nan 0.000 0.536 210 V N -0.152 119.589 119.914 -0.288 0.000 3.182 210 V HA 1.021 5.134 4.120 -0.011 0.000 0.311 210 V C -0.431 175.601 176.094 -0.104 0.000 1.221 210 V CA -1.685 60.547 62.300 -0.114 0.000 1.060 210 V CB 1.754 33.488 31.823 -0.148 0.000 1.164 210 V HN 0.953 nan 8.190 nan 0.000 0.466 211 A N 0.679 123.529 122.820 0.050 0.000 2.340 211 A HA 0.762 5.075 4.320 -0.011 0.000 0.297 211 A C -0.787 176.871 177.584 0.123 0.000 1.195 211 A CA -0.511 51.608 52.037 0.138 0.000 0.769 211 A CB 1.048 20.209 19.000 0.269 0.000 1.163 211 A HN 1.214 nan 8.150 nan 0.000 0.472 212 V N 3.035 123.009 119.914 0.099 0.000 2.348 212 V HA 0.274 4.387 4.120 -0.011 0.000 0.270 212 V C 0.457 176.690 176.094 0.231 0.000 1.037 212 V CA -0.453 61.919 62.300 0.120 0.000 0.872 212 V CB 0.946 32.842 31.823 0.121 0.000 1.002 212 V HN 0.827 nan 8.190 nan 0.000 0.464 213 K N 5.208 125.738 120.400 0.216 0.000 2.263 213 K HA 0.273 4.587 4.320 -0.011 0.000 0.282 213 K C 0.170 176.897 176.600 0.212 0.000 1.089 213 K CA -0.483 55.937 56.287 0.223 0.000 0.907 213 K CB 0.471 33.147 32.500 0.293 0.000 1.148 213 K HN 0.635 nan 8.250 nan 0.000 0.470 214 K N 4.787 125.313 120.400 0.210 0.000 2.326 214 K HA 0.163 4.477 4.320 -0.011 0.000 0.275 214 K C -0.699 175.978 176.600 0.130 0.000 1.018 214 K CA -0.250 56.114 56.287 0.129 0.000 0.962 214 K CB 0.607 33.137 32.500 0.051 0.000 0.953 214 K HN 0.584 nan 8.250 nan 0.000 0.475 228 Q N 1.023 120.844 119.800 0.035 0.000 2.389 228 Q HA 0.088 4.422 4.340 -0.011 0.000 0.204 228 Q C 1.745 177.752 176.000 0.011 0.000 0.944 228 Q CA 1.259 57.080 55.803 0.031 0.000 0.908 228 Q CB 0.474 29.217 28.738 0.009 0.000 1.002 228 Q HN 0.356 nan 8.270 nan 0.000 0.493 229 Q N -0.410 119.375 119.800 -0.025 0.000 2.172 229 Q HA -0.077 4.256 4.340 -0.011 0.000 0.200 229 Q C 1.541 177.525 176.000 -0.028 0.000 0.964 229 Q CA 0.791 56.528 55.803 -0.111 0.000 0.855 229 Q CB -0.113 28.430 28.738 -0.325 0.000 0.918 229 Q HN 0.312 nan 8.270 nan 0.000 0.444 230 F N 0.517 120.407 119.950 -0.100 0.000 2.146 230 F HA -0.162 4.358 4.527 -0.011 0.000 0.298 230 F C 1.353 177.100 175.800 -0.089 0.000 1.096 230 F CA 1.478 59.435 58.000 -0.071 0.000 1.275 230 F CB -0.042 38.923 39.000 -0.059 0.000 1.008 230 F HN 0.052 nan 8.300 nan 0.000 0.480 231 D N -0.004 120.472 120.400 0.126 0.000 2.117 231 D HA -0.175 4.459 4.640 -0.011 0.000 0.198 231 D C 2.113 178.364 176.300 -0.080 0.000 0.982 231 D CA 1.283 55.285 54.000 0.002 0.000 0.828 231 D CB -0.483 40.358 40.800 0.068 0.000 0.967 231 D HN 0.335 nan 8.370 nan 0.000 0.464 232 Q N 1.034 120.803 119.800 -0.051 0.000 2.020 232 Q HA -0.160 4.173 4.340 -0.011 0.000 0.202 232 Q C 1.952 177.915 176.000 -0.061 0.000 0.982 232 Q CA 1.745 57.522 55.803 -0.042 0.000 0.838 232 Q CB -0.272 28.446 28.738 -0.032 0.000 0.899 232 Q HN 0.247 nan 8.270 nan 0.000 0.423 233 E N -0.328 119.830 120.200 -0.069 0.000 2.086 233 E HA -0.247 4.097 4.350 -0.011 0.000 0.205 233 E C 1.889 178.403 176.600 -0.143 0.000 1.027 233 E CA 1.999 58.376 56.400 -0.039 0.000 0.830 233 E CB -0.342 29.355 29.700 -0.006 0.000 0.751 233 E HN 0.491 nan 8.360 nan 0.000 0.456 234 I N 1.090 121.502 120.570 -0.263 0.000 2.163 234 I HA -0.357 3.806 4.170 -0.011 0.000 0.243 234 I C 2.527 178.545 176.117 -0.166 0.000 1.085 234 I CA 1.898 62.999 61.300 -0.331 0.000 1.347 234 I CB -0.502 37.242 38.000 -0.426 0.000 1.044 234 I HN 0.212 nan 8.210 nan 0.000 0.408 235 K N 0.607 120.955 120.400 -0.087 0.000 2.148 235 K HA -0.079 4.234 4.320 -0.011 0.000 0.204 235 K C 1.911 178.507 176.600 -0.007 0.000 1.050 235 K CA 1.290 57.574 56.287 -0.005 0.000 0.942 235 K CB -0.543 31.965 32.500 0.013 0.000 0.724 235 K HN 0.157 nan 8.250 nan 0.000 0.446 236 V N 2.171 122.043 119.914 -0.069 0.000 2.323 236 V HA -0.177 3.937 4.120 -0.011 0.000 0.244 236 V C 2.489 178.450 176.094 -0.222 0.000 1.041 236 V CA 1.513 63.712 62.300 -0.167 0.000 1.025 236 V CB -0.374 31.343 31.823 -0.177 0.000 0.656 236 V HN 0.369 nan 8.190 nan 0.000 0.451 237 M N 0.139 119.616 119.600 -0.206 0.000 2.358 237 M HA -0.059 4.414 4.480 -0.011 0.000 0.264 237 M C 2.315 178.682 176.300 0.112 0.000 1.064 237 M CA 1.835 57.043 55.300 -0.154 0.000 1.093 237 M CB -1.460 31.048 32.600 -0.154 0.000 1.401 237 M HN 0.388 nan 8.290 nan 0.000 0.440 238 A N 2.143 125.077 122.820 0.189 0.000 1.902 238 A HA -0.176 4.137 4.320 -0.011 0.000 0.217 238 A C 2.126 179.802 177.584 0.152 0.000 1.181 238 A CA 1.877 54.103 52.037 0.316 0.000 0.623 238 A CB -0.473 18.703 19.000 0.293 0.000 0.818 238 A HN 0.684 nan 8.150 nan 0.000 0.443 239 K N -2.301 118.159 120.400 0.100 0.000 2.399 239 K HA 0.337 4.651 4.320 -0.011 0.000 0.204 239 K C -0.590 176.100 176.600 0.150 0.000 1.023 239 K CA 0.009 56.363 56.287 0.112 0.000 1.127 239 K CB -0.045 32.531 32.500 0.127 0.000 0.856 239 K HN 0.186 nan 8.250 nan 0.000 0.514 240 C N 2.280 121.648 119.300 0.113 0.000 3.002 240 C HA 0.331 4.784 4.460 -0.011 0.000 0.248 240 C C -0.912 174.126 174.990 0.080 0.000 1.153 240 C CA -0.663 58.490 59.018 0.225 0.000 1.502 240 C CB -0.135 27.593 27.740 -0.021 0.000 1.805 240 C HN 0.447 nan 8.230 nan 0.000 0.450 241 Q N 2.497 122.331 119.800 0.055 0.000 2.348 241 Q HA 0.483 4.816 4.340 -0.011 0.000 0.265 241 Q C -0.616 175.135 176.000 -0.415 0.000 0.998 241 Q CA -0.056 55.674 55.803 -0.120 0.000 0.831 241 Q CB 1.723 30.437 28.738 -0.041 0.000 1.251 241 Q HN 0.793 nan 8.270 nan 0.000 0.456 242 H N 1.387 120.141 119.070 -0.527 0.000 3.079 242 H HA 0.016 4.566 4.556 -0.011 0.000 0.356 242 H C 0.168 175.316 175.328 -0.299 0.000 1.221 242 H CA -0.142 55.532 56.048 -0.622 0.000 1.185 242 H CB 1.635 30.742 29.762 -1.091 0.000 1.882 242 H HN 0.864 nan 8.280 nan 0.000 0.543 243 E N 2.016 121.819 120.200 -0.663 0.000 2.209 243 E HA -0.195 4.149 4.350 -0.011 0.000 0.196 243 E C -0.094 176.428 176.600 -0.130 0.000 0.993 243 E CA 1.663 57.853 56.400 -0.351 0.000 0.819 243 E CB -0.117 29.368 29.700 -0.360 0.000 0.745 243 E HN 0.465 nan 8.360 nan 0.000 0.477 244 N N 0.386 119.133 118.700 0.078 0.000 2.295 244 N HA 0.237 4.971 4.740 -0.011 0.000 0.221 244 N C -0.929 174.665 175.510 0.141 0.000 1.129 244 N CA -0.042 53.099 53.050 0.152 0.000 0.836 244 N CB 0.445 39.042 38.487 0.185 0.000 1.040 244 N HN 0.082 nan 8.380 nan 0.000 0.494 245 L N 0.610 121.904 121.223 0.119 0.000 2.381 245 L HA 0.488 4.821 4.340 -0.011 0.000 0.268 245 L C 0.152 177.091 176.870 0.115 0.000 0.997 245 L CA -1.528 53.412 54.840 0.166 0.000 0.818 245 L CB 1.791 43.914 42.059 0.108 0.000 1.310 245 L HN -0.100 nan 8.230 nan 0.000 0.416 246 V N -0.549 119.471 119.914 0.178 0.000 2.788 246 V HA 0.132 4.246 4.120 -0.011 0.000 0.307 246 V C 0.114 176.290 176.094 0.137 0.000 1.069 246 V CA -0.263 62.109 62.300 0.120 0.000 1.173 246 V CB 0.905 32.761 31.823 0.054 0.000 0.925 246 V HN 0.937 nan 8.190 nan 0.000 0.492 247 E N 3.330 123.612 120.200 0.136 0.000 2.200 247 E HA 0.409 4.752 4.350 -0.011 0.000 0.283 247 E C -0.796 175.945 176.600 0.235 0.000 1.015 247 E CA -0.993 55.493 56.400 0.143 0.000 0.819 247 E CB 1.572 31.330 29.700 0.097 0.000 1.081 247 E HN 0.837 nan 8.360 nan 0.000 0.397 248 L N 5.947 127.286 121.223 0.194 0.000 2.361 248 L HA 0.129 4.462 4.340 -0.011 0.000 0.278 248 L C 0.171 177.128 176.870 0.146 0.000 1.113 248 L CA 0.470 55.319 54.840 0.015 0.000 0.849 248 L CB 0.576 42.483 42.059 -0.254 0.000 1.155 248 L HN 0.824 nan 8.230 nan 0.000 0.452 249 L N 4.491 125.744 121.223 0.050 0.000 2.168 249 L HA 0.439 4.773 4.340 -0.011 0.000 0.203 249 L C 1.059 178.092 176.870 0.270 0.000 1.078 249 L CA 0.622 55.571 54.840 0.181 0.000 0.780 249 L CB -0.304 41.813 42.059 0.097 0.000 0.939 249 L HN 0.828 nan 8.230 nan 0.000 0.451 250 G N -1.006 107.822 108.800 0.046 0.000 2.356 250 G HA2 0.372 4.325 3.960 -0.011 0.000 0.294 250 G HA3 0.372 4.325 3.960 -0.011 0.000 0.294 250 G C -1.786 173.065 174.900 -0.081 0.000 1.423 250 G CA -0.622 44.502 45.100 0.040 0.000 0.806 250 G HN -0.016 nan 8.290 nan 0.000 0.527 251 F N -1.183 118.873 119.950 0.176 0.000 2.631 251 F HA 0.896 5.417 4.527 -0.010 0.000 0.328 251 F C 0.022 176.004 175.800 0.304 0.000 1.067 251 F CA -1.309 56.755 58.000 0.107 0.000 0.969 251 F CB 2.290 41.303 39.000 0.021 0.000 1.332 251 F HN 0.601 nan 8.300 nan 0.000 0.490 252 S N 0.167 116.238 115.700 0.619 0.000 2.707 252 S HA 0.390 4.853 4.470 -0.011 0.000 0.312 252 S C -0.304 174.589 174.600 0.489 0.000 1.116 252 S CA -0.555 57.970 58.200 0.542 0.000 1.078 252 S CB 1.082 64.520 63.200 0.396 0.000 0.997 252 S HN 0.685 nan 8.310 nan 0.000 0.477 253 S N 3.261 119.213 115.700 0.421 0.000 2.575 253 S HA 0.100 4.564 4.470 -0.011 0.000 0.215 253 S C 0.457 175.089 174.600 0.053 0.000 0.966 253 S CA -0.294 57.989 58.200 0.138 0.000 0.911 253 S CB -0.174 63.081 63.200 0.091 0.000 0.780 253 S HN 0.913 nan 8.310 nan 0.000 0.514 254 D N -0.369 120.114 120.400 0.139 0.000 2.442 254 D HA 0.569 5.202 4.640 -0.011 0.000 0.254 254 D C 1.054 177.360 176.300 0.010 0.000 1.069 254 D CA -0.012 54.036 54.000 0.079 0.000 1.017 254 D CB 1.195 42.079 40.800 0.141 0.000 1.172 254 D HN 0.128 nan 8.370 nan 0.000 0.561 255 G N 0.873 109.566 108.800 -0.178 0.000 4.886 255 G HA2 -0.351 3.602 3.960 -0.011 0.000 0.305 255 G HA3 -0.351 3.602 3.960 -0.011 0.000 0.305 255 G C 0.816 175.289 174.900 -0.711 0.000 1.483 255 G CA 0.565 45.209 45.100 -0.760 0.000 1.029 255 G HN 0.585 nan 8.290 nan 0.000 0.746 256 D N 0.582 120.562 120.400 -0.701 0.000 2.117 256 D HA 0.148 4.782 4.640 -0.011 0.000 0.198 256 D C 1.610 177.773 176.300 -0.230 0.000 0.982 256 D CA 1.948 55.740 54.000 -0.347 0.000 0.828 256 D CB 0.002 40.692 40.800 -0.182 0.000 0.967 256 D HN 0.602 nan 8.370 nan 0.000 0.464 257 D N -2.696 117.579 120.400 -0.208 0.000 1.806 257 D HA -0.137 4.496 4.640 -0.011 0.000 0.211 257 D C -0.883 175.210 176.300 -0.345 0.000 0.934 257 D CA 0.350 54.214 54.000 -0.228 0.000 1.050 257 D CB -0.811 39.855 40.800 -0.224 0.000 1.373 257 D HN 0.159 nan 8.370 nan 0.000 0.680 258 L N 0.810 121.891 121.223 -0.236 0.000 2.620 258 L HA 0.551 4.885 4.340 -0.011 0.000 0.261 258 L C -1.099 175.884 176.870 0.187 0.000 0.978 258 L CA -0.810 53.896 54.840 -0.224 0.000 0.897 258 L CB 1.798 43.596 42.059 -0.435 0.000 1.207 258 L HN 0.086 nan 8.230 nan 0.000 0.425 259 C N 3.713 123.235 119.300 0.371 0.000 2.455 259 C HA 0.708 5.161 4.460 -0.011 0.000 0.320 259 C C 0.034 175.213 174.990 0.314 0.000 1.226 259 C CA -0.536 58.683 59.018 0.335 0.000 1.569 259 C CB 2.033 29.948 27.740 0.291 0.000 2.200 259 C HN 0.623 nan 8.230 nan 0.000 0.491 260 L N 3.352 124.669 121.223 0.158 0.000 2.346 260 L HA 0.774 5.107 4.340 -0.011 0.000 0.274 260 L C -0.720 175.987 176.870 -0.272 0.000 1.007 260 L CA -0.548 54.233 54.840 -0.098 0.000 0.818 260 L CB 1.862 43.797 42.059 -0.205 0.000 1.284 260 L HN 0.381 nan 8.230 nan 0.000 0.424 261 V N 2.178 121.786 119.914 -0.510 0.000 2.604 261 V HA 0.532 4.646 4.120 -0.011 0.000 0.305 261 V C -1.109 174.627 176.094 -0.597 0.000 1.043 261 V CA -0.742 61.276 62.300 -0.470 0.000 0.888 261 V CB 1.703 33.188 31.823 -0.564 0.000 0.995 261 V HN 0.494 nan 8.190 nan 0.000 0.429 262 Y N 1.073 121.345 120.300 -0.047 0.000 2.609 262 Y HA 0.595 5.139 4.550 -0.011 0.000 0.342 262 Y C 0.110 176.018 175.900 0.014 0.000 1.058 262 Y CA -1.203 56.895 58.100 -0.003 0.000 1.055 262 Y CB 1.782 40.250 38.460 0.013 0.000 1.292 262 Y HN 0.374 nan 8.280 nan 0.000 0.476 263 V N 2.168 122.208 119.914 0.211 0.000 2.599 263 V HA -0.156 3.958 4.120 -0.011 0.000 0.300 263 V C -0.447 175.738 176.094 0.153 0.000 1.034 263 V CA 0.025 62.409 62.300 0.140 0.000 1.115 263 V CB -0.345 31.533 31.823 0.092 0.000 0.934 263 V HN 0.668 nan 8.190 nan 0.000 0.485 264 Y N 6.470 126.769 120.300 -0.001 0.000 2.316 264 Y HA 0.478 5.022 4.550 -0.009 0.000 0.331 264 Y C 0.060 175.930 175.900 -0.050 0.000 1.083 264 Y CA -0.925 57.156 58.100 -0.033 0.000 1.206 264 Y CB 0.924 39.337 38.460 -0.077 0.000 1.195 264 Y HN 0.496 nan 8.280 nan 0.000 0.497 265 M N 9.426 128.672 119.600 -0.589 0.000 2.055 265 M HA 0.244 4.717 4.480 -0.011 0.000 0.347 265 M C -2.019 173.741 176.300 -0.901 0.000 1.123 265 M CA -2.919 52.041 55.300 -0.568 0.000 1.035 265 M CB 0.668 33.077 32.600 -0.319 0.000 1.484 265 M HN 0.522 nan 8.290 nan 0.000 0.428 266 P HA -0.092 nan 4.420 nan 0.000 0.218 266 P C 0.688 177.744 177.300 -0.407 0.000 1.148 266 P CA 1.337 64.045 63.100 -0.653 0.000 0.822 266 P CB 0.274 31.796 31.700 -0.296 0.000 0.784 267 N N -0.666 117.774 118.700 -0.433 0.000 2.314 267 N HA 0.087 4.820 4.740 -0.011 0.000 0.200 267 N C 1.256 176.631 175.510 -0.224 0.000 1.135 267 N CA 0.915 53.736 53.050 -0.382 0.000 0.835 267 N CB 0.205 38.223 38.487 -0.782 0.000 0.989 267 N HN 0.117 nan 8.380 nan 0.000 0.478 268 G N 1.071 109.736 108.800 -0.226 0.000 2.564 268 G HA2 -0.311 3.642 3.960 -0.011 0.000 0.273 268 G HA3 -0.311 3.642 3.960 -0.011 0.000 0.273 268 G C -0.051 174.783 174.900 -0.109 0.000 1.242 268 G CA 0.257 45.272 45.100 -0.141 0.000 0.951 268 G HN 0.485 nan 8.290 nan 0.000 0.564 269 S N -0.768 114.895 115.700 -0.061 0.000 2.690 269 S HA 0.617 5.081 4.470 -0.011 0.000 0.291 269 S C 1.260 175.857 174.600 -0.005 0.000 1.138 269 S CA 0.266 58.439 58.200 -0.045 0.000 1.013 269 S CB 1.900 65.073 63.200 -0.045 0.000 1.053 269 S HN 1.900 nan 8.310 nan 0.000 0.539 270 L N 1.539 122.763 121.223 0.001 0.000 2.083 270 L HA 0.057 4.390 4.340 -0.011 0.000 0.209 270 L C 2.081 178.973 176.870 0.037 0.000 1.083 270 L CA 1.682 56.541 54.840 0.032 0.000 0.752 270 L CB -1.132 40.941 42.059 0.024 0.000 0.899 270 L HN 0.864 nan 8.230 nan 0.000 0.433 271 L N -0.276 120.963 121.223 0.027 0.000 2.012 271 L HA -0.247 4.087 4.340 -0.011 0.000 0.210 271 L C 2.002 178.897 176.870 0.041 0.000 1.073 271 L CA 2.195 57.060 54.840 0.041 0.000 0.748 271 L CB -0.863 41.220 42.059 0.040 0.000 0.891 271 L HN 0.322 nan 8.230 nan 0.000 0.431 272 D N -0.937 119.481 120.400 0.031 0.000 2.178 272 D HA -0.112 4.522 4.640 -0.011 0.000 0.202 272 D C 2.261 178.590 176.300 0.049 0.000 0.974 272 D CA 0.706 54.727 54.000 0.034 0.000 0.841 272 D CB -0.135 40.677 40.800 0.020 0.000 0.953 272 D HN 0.283 nan 8.370 nan 0.000 0.478 273 R N 0.213 120.750 120.500 0.062 0.000 2.115 273 R HA 0.084 4.417 4.340 -0.011 0.000 0.226 273 R C 2.474 178.816 176.300 0.070 0.000 1.100 273 R CA 0.167 56.320 56.100 0.088 0.000 0.980 273 R CB -0.723 29.663 30.300 0.143 0.000 0.875 273 R HN 0.298 nan 8.270 nan 0.000 0.445 274 L N 1.049 122.308 121.223 0.061 0.000 2.093 274 L HA -0.118 4.215 4.340 -0.011 0.000 0.208 274 L C 2.167 179.068 176.870 0.051 0.000 1.085 274 L CA 1.605 56.479 54.840 0.056 0.000 0.755 274 L CB -0.427 41.665 42.059 0.056 0.000 0.904 274 L HN 0.197 nan 8.230 nan 0.000 0.435 275 S N -2.158 113.571 115.700 0.049 0.000 2.603 275 S HA -0.062 4.402 4.470 -0.011 0.000 0.220 275 S C 1.106 175.731 174.600 0.042 0.000 0.967 275 S CA 0.087 58.313 58.200 0.044 0.000 0.920 275 S CB -0.700 62.526 63.200 0.042 0.000 0.773 275 S HN 0.473 nan 8.310 nan 0.000 0.529 276 C N 0.772 120.100 119.300 0.046 0.000 4.268 276 C HA -0.147 4.307 4.460 -0.011 0.000 0.299 276 C C 0.447 175.462 174.990 0.042 0.000 1.429 276 C CA -0.276 58.770 59.018 0.046 0.000 2.018 276 C CB -3.123 24.640 27.740 0.039 0.000 1.277 276 C HN 0.805 nan 8.230 nan 0.000 0.767 277 L N 1.908 123.156 121.223 0.042 0.000 2.540 277 L HA 0.241 4.575 4.340 -0.011 0.000 0.276 277 L C 1.045 177.938 176.870 0.038 0.000 1.212 277 L CA 1.618 56.480 54.840 0.037 0.000 0.893 277 L CB 0.218 42.297 42.059 0.033 0.000 1.138 277 L HN 0.490 nan 8.230 nan 0.000 0.491 278 D N 3.473 123.894 120.400 0.034 0.000 3.041 278 D HA -0.199 4.434 4.640 -0.011 0.000 0.220 278 D C 0.900 177.223 176.300 0.037 0.000 1.157 278 D CA 1.230 55.251 54.000 0.035 0.000 0.876 278 D CB -1.539 39.283 40.800 0.037 0.000 1.107 278 D HN 1.258 nan 8.370 nan 0.000 0.422 279 G N 0.073 108.895 108.800 0.036 0.000 2.198 279 G HA2 -0.284 3.670 3.960 -0.011 0.000 0.257 279 G HA3 -0.284 3.670 3.960 -0.011 0.000 0.257 279 G C 0.494 175.420 174.900 0.042 0.000 1.042 279 G CA 0.998 46.119 45.100 0.036 0.000 0.791 279 G HN 0.962 nan 8.290 nan 0.000 0.502 280 T N -0.534 114.051 114.554 0.052 0.000 2.898 280 T HA 0.589 4.933 4.350 -0.011 0.000 0.301 280 T C -1.533 173.198 174.700 0.052 0.000 1.049 280 T CA -0.966 61.173 62.100 0.066 0.000 1.095 280 T CB 1.912 70.837 68.868 0.094 0.000 0.976 280 T HN 0.245 nan 8.240 nan 0.000 0.539 281 P HA 0.270 nan 4.420 nan 0.000 0.271 281 P C -2.533 174.775 177.300 0.013 0.000 1.216 281 P CA -1.302 61.812 63.100 0.022 0.000 0.776 281 P CB -0.803 30.901 31.700 0.008 0.000 0.881 282 P HA 0.023 nan 4.420 nan 0.000 0.266 282 P C -0.102 177.191 177.300 -0.011 0.000 1.186 282 P CA 0.455 63.563 63.100 0.015 0.000 0.767 282 P CB 0.255 31.968 31.700 0.021 0.000 0.820 283 L N 1.790 123.008 121.223 -0.008 0.000 2.367 283 L HA 0.169 4.503 4.340 -0.011 0.000 0.275 283 L C 1.162 178.034 176.870 0.005 0.000 1.129 283 L CA -0.312 54.495 54.840 -0.054 0.000 0.839 283 L CB 0.467 42.502 42.059 -0.040 0.000 1.133 283 L HN 0.469 nan 8.230 nan 0.000 0.453 284 S N 2.471 118.164 115.700 -0.012 0.000 2.593 284 S HA -0.027 4.437 4.470 -0.011 0.000 0.269 284 S C 0.998 175.693 174.600 0.158 0.000 1.334 284 S CA -0.592 57.660 58.200 0.087 0.000 1.015 284 S CB 0.647 63.892 63.200 0.076 0.000 0.912 284 S HN 0.853 nan 8.310 nan 0.000 0.541 285 W N 1.975 123.286 121.300 0.019 0.000 2.318 285 W HA -0.274 4.379 4.660 -0.011 0.000 0.313 285 W C 1.797 178.296 176.519 -0.033 0.000 1.221 285 W CA 2.146 59.479 57.345 -0.020 0.000 1.266 285 W CB -0.680 28.748 29.460 -0.053 0.000 1.150 285 W HN 0.983 nan 8.180 nan 0.000 0.496 286 H N -0.348 118.706 119.070 -0.027 0.000 2.289 286 H HA -0.277 4.273 4.556 -0.011 0.000 0.296 286 H C 2.081 177.290 175.328 -0.198 0.000 1.091 286 H CA 2.921 58.886 56.048 -0.138 0.000 1.274 286 H CB -0.731 29.008 29.762 -0.039 0.000 1.364 286 H HN 0.056 nan 8.280 nan 0.000 0.490 287 M N 0.579 120.166 119.600 -0.021 0.000 2.117 287 M HA -0.136 4.337 4.480 -0.011 0.000 0.262 287 M C 1.955 178.169 176.300 -0.144 0.000 1.065 287 M CA 1.565 56.808 55.300 -0.095 0.000 1.114 287 M CB -0.070 32.435 32.600 -0.157 0.000 1.361 287 M HN 0.073 nan 8.290 nan 0.000 0.408 288 R N -1.321 119.062 120.500 -0.194 0.000 2.091 288 R HA -0.183 4.151 4.340 -0.011 0.000 0.238 288 R C 2.350 178.426 176.300 -0.373 0.000 1.136 288 R CA 1.767 57.721 56.100 -0.245 0.000 0.959 288 R CB -1.211 28.959 30.300 -0.216 0.000 0.856 288 R HN 0.439 nan 8.270 nan 0.000 0.437 289 C N 0.826 119.767 119.300 -0.598 0.000 2.413 289 C HA -0.108 4.345 4.460 -0.011 0.000 0.276 289 C C 2.388 177.231 174.990 -0.245 0.000 1.236 289 C CA 0.881 59.586 59.018 -0.522 0.000 1.735 289 C CB -0.600 26.768 27.740 -0.619 0.000 2.031 289 C HN 0.462 nan 8.230 nan 0.000 0.474 290 K N 0.541 120.836 120.400 -0.176 0.000 2.097 290 K HA -0.059 4.255 4.320 -0.011 0.000 0.206 290 K C 1.651 178.228 176.600 -0.039 0.000 1.049 290 K CA 1.254 57.495 56.287 -0.076 0.000 0.933 290 K CB -0.217 32.258 32.500 -0.041 0.000 0.717 290 K HN 0.489 nan 8.250 nan 0.000 0.442 291 I N 0.948 121.491 120.570 -0.045 0.000 2.252 291 I HA -0.266 3.898 4.170 -0.011 0.000 0.245 291 I C 2.445 178.577 176.117 0.024 0.000 1.102 291 I CA 1.104 62.405 61.300 0.001 0.000 1.385 291 I CB -0.302 37.703 38.000 0.009 0.000 1.064 291 I HN 0.152 nan 8.210 nan 0.000 0.414 292 A N -0.009 122.806 122.820 -0.009 0.000 1.933 292 A HA -0.242 4.072 4.320 -0.011 0.000 0.218 292 A C 2.249 179.929 177.584 0.160 0.000 1.175 292 A CA 1.510 53.595 52.037 0.080 0.000 0.628 292 A CB -0.512 18.464 19.000 -0.040 0.000 0.814 292 A HN 0.472 nan 8.150 nan 0.000 0.444 293 Q N -0.891 118.940 119.800 0.051 0.000 2.049 293 Q HA -0.058 4.276 4.340 -0.011 0.000 0.198 293 Q C 2.259 178.280 176.000 0.034 0.000 0.971 293 Q CA 1.104 56.931 55.803 0.040 0.000 0.833 293 Q CB -0.431 28.309 28.738 0.004 0.000 0.896 293 Q HN 0.664 nan 8.270 nan 0.000 0.434 294 G N 0.717 109.536 108.800 0.033 0.000 2.422 294 G HA2 -0.244 3.709 3.960 -0.011 0.000 0.218 294 G HA3 -0.244 3.709 3.960 -0.011 0.000 0.218 294 G C 1.457 176.371 174.900 0.025 0.000 1.146 294 G CA 0.902 46.023 45.100 0.035 0.000 0.769 294 G HN 0.409 nan 8.290 nan 0.000 0.547 295 A N 1.033 123.875 122.820 0.037 0.000 1.929 295 A HA 0.402 4.716 4.320 -0.011 0.000 0.216 295 A C 2.799 180.245 177.584 -0.229 0.000 1.176 295 A CA 1.912 53.944 52.037 -0.008 0.000 0.628 295 A CB -0.691 18.415 19.000 0.177 0.000 0.816 295 A HN 0.716 nan 8.150 nan 0.000 0.444 296 A N 0.590 123.243 122.820 -0.278 0.000 1.902 296 A HA -0.208 4.106 4.320 -0.011 0.000 0.217 296 A C 1.879 179.306 177.584 -0.261 0.000 1.181 296 A CA 1.872 53.637 52.037 -0.453 0.000 0.623 296 A CB -0.631 18.238 19.000 -0.219 0.000 0.818 296 A HN 0.535 nan 8.150 nan 0.000 0.443 297 N N 0.254 118.884 118.700 -0.118 0.000 2.166 297 N HA -0.095 4.639 4.740 -0.011 0.000 0.186 297 N C 1.822 177.232 175.510 -0.166 0.000 1.019 297 N CA 1.433 54.449 53.050 -0.057 0.000 0.856 297 N CB -0.852 37.689 38.487 0.090 0.000 0.993 297 N HN 0.472 nan 8.380 nan 0.000 0.426 298 G N 1.367 110.088 108.800 -0.132 0.000 2.433 298 G HA2 -0.159 3.795 3.960 -0.011 0.000 0.216 298 G HA3 -0.159 3.795 3.960 -0.011 0.000 0.216 298 G C 1.625 176.423 174.900 -0.170 0.000 1.186 298 G CA 0.487 45.499 45.100 -0.146 0.000 0.779 298 G HN 0.270 nan 8.290 nan 0.000 0.543 299 I N 0.877 121.280 120.570 -0.278 0.000 2.226 299 I HA -0.179 3.985 4.170 -0.011 0.000 0.245 299 I C 2.572 178.423 176.117 -0.443 0.000 1.100 299 I CA 1.318 62.372 61.300 -0.410 0.000 1.374 299 I CB -0.388 37.256 38.000 -0.593 0.000 1.057 299 I HN 0.196 nan 8.210 nan 0.000 0.413 300 N N 1.401 119.908 118.700 -0.322 0.000 2.036 300 N HA -0.310 4.424 4.740 -0.011 0.000 0.195 300 N C 1.907 177.328 175.510 -0.148 0.000 1.037 300 N CA 1.817 54.746 53.050 -0.202 0.000 0.855 300 N CB -0.404 38.006 38.487 -0.128 0.000 1.033 300 N HN 0.268 nan 8.380 nan 0.000 0.423 301 F N 0.798 120.556 119.950 -0.320 0.000 2.120 301 F HA -0.137 4.384 4.527 -0.010 0.000 0.300 301 F C 1.878 177.595 175.800 -0.137 0.000 1.095 301 F CA 1.365 59.189 58.000 -0.293 0.000 1.249 301 F CB -0.317 38.335 39.000 -0.581 0.000 0.995 301 F HN 0.109 nan 8.300 nan 0.000 0.480 302 L N -0.673 120.548 121.223 -0.003 0.000 2.012 302 L HA -0.293 4.040 4.340 -0.011 0.000 0.210 302 L C 2.530 179.453 176.870 0.089 0.000 1.073 302 L CA 2.007 56.893 54.840 0.076 0.000 0.748 302 L CB -1.189 40.976 42.059 0.177 0.000 0.891 302 L HN 0.259 nan 8.230 nan 0.000 0.431 303 H N -0.692 118.324 119.070 -0.090 0.000 2.357 303 H HA -0.154 4.395 4.556 -0.011 0.000 0.301 303 H C 2.214 177.361 175.328 -0.302 0.000 1.082 303 H CA 0.924 56.890 56.048 -0.137 0.000 1.342 303 H CB 0.145 29.851 29.762 -0.094 0.000 1.389 303 H HN 0.370 nan 8.280 nan 0.000 0.511 304 E N 0.652 120.728 120.200 -0.208 0.000 2.147 304 E HA -0.168 4.176 4.350 -0.011 0.000 0.199 304 E C 0.815 177.034 176.600 -0.634 0.000 1.005 304 E CA 1.033 57.213 56.400 -0.367 0.000 0.810 304 E CB 0.087 29.606 29.700 -0.303 0.000 0.736 304 E HN 0.475 nan 8.360 nan 0.000 0.460 305 N N 0.142 118.517 118.700 -0.542 0.000 2.295 305 N HA 0.029 4.763 4.740 -0.011 0.000 0.221 305 N C -1.001 174.311 175.510 -0.329 0.000 1.129 305 N CA 0.202 53.004 53.050 -0.414 0.000 0.836 305 N CB 0.243 38.558 38.487 -0.287 0.000 1.040 305 N HN 0.216 nan 8.380 nan 0.000 0.494 306 H N -0.627 118.343 119.070 -0.165 0.000 2.756 306 H HA -0.164 4.385 4.556 -0.011 0.000 0.315 306 H C -0.599 174.502 175.328 -0.378 0.000 1.210 306 H CA 0.692 56.605 56.048 -0.226 0.000 1.150 306 H CB -2.268 27.356 29.762 -0.229 0.000 1.463 306 H HN 0.398 nan 8.280 nan 0.000 0.427 307 H N 0.100 119.215 119.070 0.075 0.000 2.495 307 H HA 0.516 5.065 4.556 -0.010 0.000 0.348 307 H C 0.475 175.920 175.328 0.196 0.000 1.113 307 H CA -0.843 55.278 56.048 0.123 0.000 1.195 307 H CB 1.554 31.392 29.762 0.127 0.000 1.521 307 H HN 0.165 nan 8.280 nan 0.000 0.509 308 I N 2.627 123.355 120.570 0.264 0.000 2.378 308 I HA 0.042 4.206 4.170 -0.011 0.000 0.291 308 I C 1.547 177.817 176.117 0.255 0.000 0.992 308 I CA -0.461 60.982 61.300 0.238 0.000 1.154 308 I CB 1.648 39.713 38.000 0.108 0.000 1.315 308 I HN 0.641 nan 8.210 nan 0.000 0.448 309 H N 7.148 126.325 119.070 0.178 0.000 2.343 309 H HA 0.052 4.601 4.556 -0.011 0.000 0.303 309 H C 0.941 176.289 175.328 0.033 0.000 1.068 309 H CA 1.673 57.774 56.048 0.088 0.000 1.359 309 H CB 0.479 30.250 29.762 0.014 0.000 1.402 309 H HN 0.631 nan 8.280 nan 0.000 0.515 310 R N -0.694 119.939 120.500 0.221 0.000 3.785 310 R HA -0.164 4.169 4.340 -0.011 0.000 0.476 310 R C -0.521 175.866 176.300 0.144 0.000 0.905 310 R CA 1.198 57.375 56.100 0.129 0.000 1.412 310 R CB -1.628 28.698 30.300 0.044 0.000 2.077 310 R HN 0.333 nan 8.270 nan 0.000 0.504 311 D N 0.343 120.932 120.400 0.315 0.000 3.078 311 D HA 0.205 4.839 4.640 -0.011 0.000 0.363 311 D C -0.445 175.921 176.300 0.110 0.000 1.391 311 D CA -0.281 53.829 54.000 0.183 0.000 0.754 311 D CB 0.300 41.138 40.800 0.065 0.000 1.238 311 D HN 0.027 nan 8.370 nan 0.000 0.500 312 I N 2.520 123.078 120.570 -0.020 0.000 2.587 312 I HA 0.138 4.301 4.170 -0.011 0.000 0.284 312 I C 0.730 176.676 176.117 -0.285 0.000 1.134 312 I CA 0.617 61.766 61.300 -0.252 0.000 1.410 312 I CB -0.199 37.724 38.000 -0.129 0.000 1.392 312 I HN 0.247 nan 8.210 nan 0.000 0.545 313 K N 2.470 122.634 120.400 -0.394 0.000 2.642 313 K HA 0.273 4.586 4.320 -0.011 0.000 0.290 313 K C 0.224 176.628 176.600 -0.326 0.000 1.006 313 K CA -0.568 55.298 56.287 -0.701 0.000 0.869 313 K CB 0.698 32.402 32.500 -1.327 0.000 1.499 313 K HN 0.280 nan 8.250 nan 0.000 0.403 314 S N -0.291 115.301 115.700 -0.180 0.000 2.447 314 S HA -0.095 4.369 4.470 -0.011 0.000 0.233 314 S C 1.913 176.477 174.600 -0.059 0.000 1.006 314 S CA 0.793 58.967 58.200 -0.044 0.000 0.957 314 S CB -0.390 62.839 63.200 0.048 0.000 0.773 314 S HN 0.653 nan 8.310 nan 0.000 0.507 315 A N 2.269 125.037 122.820 -0.088 0.000 2.067 315 A HA 0.073 4.386 4.320 -0.011 0.000 0.219 315 A C 1.709 179.230 177.584 -0.105 0.000 1.158 315 A CA 1.064 53.057 52.037 -0.074 0.000 0.661 315 A CB -0.421 18.544 19.000 -0.058 0.000 0.801 315 A HN 0.512 nan 8.150 nan 0.000 0.452 316 N N -0.400 118.212 118.700 -0.148 0.000 2.251 316 N HA 0.256 4.990 4.740 -0.011 0.000 0.217 316 N C -0.611 174.799 175.510 -0.166 0.000 1.124 316 N CA 0.178 53.131 53.050 -0.162 0.000 0.843 316 N CB 0.334 38.717 38.487 -0.172 0.000 1.024 316 N HN 0.424 nan 8.380 nan 0.000 0.501 317 I N 1.672 122.171 120.570 -0.119 0.000 2.359 317 I HA 0.248 4.411 4.170 -0.011 0.000 0.284 317 I C -0.074 176.001 176.117 -0.069 0.000 1.018 317 I CA -0.424 60.827 61.300 -0.082 0.000 1.173 317 I CB 1.125 39.102 38.000 -0.038 0.000 1.326 317 I HN -0.269 nan 8.210 nan 0.000 0.462 318 L N 6.553 127.727 121.223 -0.081 0.000 2.416 318 L HA 0.583 4.917 4.340 -0.011 0.000 0.262 318 L C -0.497 176.316 176.870 -0.095 0.000 1.093 318 L CA -0.913 53.868 54.840 -0.100 0.000 0.801 318 L CB 1.332 43.314 42.059 -0.128 0.000 1.191 318 L HN 0.438 nan 8.230 nan 0.000 0.459 319 L N 1.382 122.517 121.223 -0.146 0.000 2.404 319 L HA 0.290 4.624 4.340 -0.011 0.000 0.272 319 L C -0.506 176.181 176.870 -0.305 0.000 0.980 319 L CA -0.808 53.920 54.840 -0.186 0.000 0.836 319 L CB 1.757 43.714 42.059 -0.170 0.000 1.238 319 L HN 0.618 nan 8.230 nan 0.000 0.408 320 D N 1.175 121.423 120.400 -0.253 0.000 2.440 320 D HA -0.040 4.593 4.640 -0.011 0.000 0.269 320 D C 0.928 177.016 176.300 -0.353 0.000 1.249 320 D CA -0.322 53.519 54.000 -0.265 0.000 1.055 320 D CB 0.751 41.458 40.800 -0.155 0.000 1.104 320 D HN 0.513 nan 8.370 nan 0.000 0.561 321 E N -0.796 119.257 120.200 -0.245 0.000 2.160 321 E HA -0.117 4.227 4.350 -0.011 0.000 0.195 321 E C 1.626 178.136 176.600 -0.151 0.000 0.991 321 E CA 1.670 57.944 56.400 -0.210 0.000 0.810 321 E CB -0.509 29.137 29.700 -0.090 0.000 0.742 321 E HN 0.503 nan 8.360 nan 0.000 0.466 322 A N -1.013 121.764 122.820 -0.071 0.000 2.251 322 A HA 0.171 4.484 4.320 -0.011 0.000 0.209 322 A C 0.170 177.885 177.584 0.218 0.000 1.187 322 A CA 0.147 52.229 52.037 0.075 0.000 0.823 322 A CB -0.576 18.451 19.000 0.046 0.000 0.846 322 A HN 0.408 nan 8.150 nan 0.000 0.486 323 F N -1.044 118.886 119.950 -0.033 0.000 3.057 323 F HA -0.193 4.328 4.527 -0.010 0.000 0.287 323 F C 0.595 176.375 175.800 -0.033 0.000 0.834 323 F CA 0.803 58.783 58.000 -0.034 0.000 1.147 323 F CB -2.597 36.388 39.000 -0.025 0.000 1.245 323 F HN 0.097 nan 8.300 nan 0.000 0.509 324 T N 1.049 115.637 114.554 0.057 0.000 2.853 324 T HA 0.493 4.836 4.350 -0.011 0.000 0.298 324 T C 0.676 175.379 174.700 0.007 0.000 0.978 324 T CA 0.258 62.373 62.100 0.024 0.000 1.152 324 T CB 0.998 69.859 68.868 -0.011 0.000 0.914 324 T HN 0.520 nan 8.240 nan 0.000 0.539 325 A N 3.760 126.593 122.820 0.022 0.000 2.450 325 A HA 0.491 4.805 4.320 -0.011 0.000 0.255 325 A C 0.281 177.867 177.584 0.005 0.000 1.096 325 A CA -0.252 51.794 52.037 0.015 0.000 0.778 325 A CB 0.135 19.153 19.000 0.031 0.000 1.031 325 A HN 0.615 nan 8.150 nan 0.000 0.494 326 K N 2.785 123.179 120.400 -0.012 0.000 2.535 326 K HA 0.400 4.714 4.320 -0.011 0.000 0.253 326 K C -0.531 176.068 176.600 -0.002 0.000 0.953 326 K CA -0.439 55.850 56.287 0.003 0.000 0.863 326 K CB 0.906 33.395 32.500 -0.019 0.000 1.111 326 K HN 0.601 nan 8.250 nan 0.000 0.431 327 I N 2.959 123.548 120.570 0.033 0.000 2.683 327 I HA 0.026 4.190 4.170 -0.011 0.000 0.286 327 I C 0.719 176.831 176.117 -0.008 0.000 1.175 327 I CA 0.430 61.711 61.300 -0.031 0.000 1.429 327 I CB -0.095 37.902 38.000 -0.006 0.000 1.371 327 I HN 0.645 nan 8.210 nan 0.000 0.569 328 S N 4.119 119.695 115.700 -0.207 0.000 2.715 328 S HA 0.549 5.013 4.470 -0.011 0.000 0.307 328 S C -0.504 173.779 174.600 -0.529 0.000 1.119 328 S CA -0.763 57.275 58.200 -0.269 0.000 0.937 328 S CB 2.460 65.533 63.200 -0.211 0.000 1.150 328 S HN 0.685 nan 8.310 nan 0.000 0.521 329 D N -0.408 119.728 120.400 -0.440 0.000 3.916 329 D HA -0.146 4.488 4.640 -0.011 0.000 0.250 329 D C -0.965 174.994 176.300 -0.569 0.000 1.058 329 D CA 0.243 54.041 54.000 -0.336 0.000 1.130 329 D CB -1.469 39.202 40.800 -0.214 0.000 0.913 329 D HN 0.536 nan 8.370 nan 0.000 0.418 330 F N 0.100 119.950 119.950 -0.167 0.000 2.639 330 F HA 0.350 4.870 4.527 -0.011 0.000 0.300 330 F C 2.310 177.987 175.800 -0.205 0.000 1.109 330 F CA 0.124 57.987 58.000 -0.228 0.000 1.335 330 F CB 0.645 39.570 39.000 -0.125 0.000 1.014 330 F HN 0.350 nan 8.300 nan 0.000 0.537 331 G N 0.454 109.194 108.800 -0.101 0.000 2.462 331 G HA2 -0.175 3.779 3.960 -0.011 0.000 0.220 331 G HA3 -0.175 3.779 3.960 -0.011 0.000 0.220 331 G C 1.457 176.267 174.900 -0.150 0.000 1.121 331 G CA 0.777 45.791 45.100 -0.143 0.000 0.758 331 G HN 0.405 nan 8.290 nan 0.000 0.559 332 L N 0.302 121.415 121.223 -0.182 0.000 2.616 332 L HA 0.385 4.718 4.340 -0.011 0.000 0.229 332 L C 1.654 178.466 176.870 -0.095 0.000 1.110 332 L CA -0.335 54.423 54.840 -0.136 0.000 0.884 332 L CB 0.015 41.993 42.059 -0.134 0.000 1.115 332 L HN 0.163 nan 8.230 nan 0.000 0.481 333 A N 1.447 124.205 122.820 -0.104 0.000 2.565 333 A HA 0.246 4.559 4.320 -0.011 0.000 0.237 333 A C 0.118 177.751 177.584 0.082 0.000 1.053 333 A CA 0.453 52.496 52.037 0.010 0.000 0.755 333 A CB 0.064 19.122 19.000 0.097 0.000 0.980 333 A HN 0.216 nan 8.150 nan 0.000 0.506 334 R N 1.244 121.821 120.500 0.128 0.000 2.532 334 R HA 0.528 4.861 4.340 -0.011 0.000 0.297 334 R C -0.017 176.370 176.300 0.146 0.000 0.984 334 R CA -0.195 55.974 56.100 0.114 0.000 0.884 334 R CB 1.875 32.209 30.300 0.058 0.000 1.182 334 R HN 0.925 nan 8.270 nan 0.000 0.442 335 A N 1.852 124.738 122.820 0.111 0.000 2.466 335 A HA 0.337 4.650 4.320 -0.011 0.000 0.238 335 A C 0.472 178.021 177.584 -0.058 0.000 1.074 335 A CA 0.169 52.164 52.037 -0.071 0.000 0.774 335 A CB 0.267 19.213 19.000 -0.089 0.000 1.015 335 A HN 0.830 nan 8.150 nan 0.000 0.498 348 I N 3.238 123.819 120.570 0.019 0.000 2.452 348 I HA 0.184 4.348 4.170 -0.011 0.000 0.287 348 I C 0.760 176.894 176.117 0.029 0.000 1.079 348 I CA -0.408 60.904 61.300 0.020 0.000 1.387 348 I CB 0.923 38.932 38.000 0.015 0.000 1.404 348 I HN 0.191 nan 8.210 nan 0.000 0.522 349 V N 3.182 123.116 119.914 0.032 0.000 3.001 349 V HA 1.112 5.226 4.120 -0.011 0.000 0.314 349 V C 0.024 176.147 176.094 0.048 0.000 1.099 349 V CA -0.125 62.201 62.300 0.043 0.000 0.989 349 V CB 1.404 33.252 31.823 0.042 0.000 1.040 349 V HN 0.989 nan 8.190 nan 0.000 0.434 350 G N 1.342 110.179 108.800 0.060 0.000 2.302 350 G HA2 0.381 4.334 3.960 -0.011 0.000 0.264 350 G HA3 0.381 4.334 3.960 -0.011 0.000 0.264 350 G C -0.688 174.264 174.900 0.086 0.000 1.335 350 G CA -0.103 45.039 45.100 0.070 0.000 0.982 350 G HN 1.236 nan 8.290 nan 0.000 0.473 351 T N 1.130 115.754 114.554 0.115 0.000 2.815 351 T HA 0.538 4.881 4.350 -0.011 0.000 0.289 351 T C 1.423 176.243 174.700 0.199 0.000 1.000 351 T CA 0.364 62.560 62.100 0.161 0.000 0.958 351 T CB 1.457 70.442 68.868 0.195 0.000 0.944 351 T HN 0.663 nan 8.240 nan 0.000 0.442 352 T N 2.804 117.436 114.554 0.130 0.000 2.649 352 T HA -0.230 4.113 4.350 -0.011 0.000 0.268 352 T C 2.300 177.052 174.700 0.086 0.000 1.036 352 T CA 1.836 63.989 62.100 0.089 0.000 1.157 352 T CB -0.313 68.585 68.868 0.050 0.000 0.861 352 T HN 0.752 nan 8.240 nan 0.000 0.445 353 A N -0.425 122.436 122.820 0.068 0.000 2.172 353 A HA 0.036 4.349 4.320 -0.011 0.000 0.216 353 A C 1.513 178.995 177.584 -0.169 0.000 1.154 353 A CA 0.919 52.907 52.037 -0.083 0.000 0.701 353 A CB -0.598 18.286 19.000 -0.194 0.000 0.789 353 A HN 0.693 nan 8.150 nan 0.000 0.465 354 Y N -1.777 118.575 120.300 0.088 0.000 2.481 354 Y HA 0.392 4.935 4.550 -0.011 0.000 0.247 354 Y C 0.733 176.754 175.900 0.202 0.000 1.151 354 Y CA -0.348 57.830 58.100 0.130 0.000 1.238 354 Y CB 0.171 38.687 38.460 0.092 0.000 1.179 354 Y HN 0.104 nan 8.280 nan 0.000 0.524 355 M N 0.901 120.653 119.600 0.253 0.000 2.180 355 M HA 0.427 4.901 4.480 -0.011 0.000 0.358 355 M C 0.478 176.717 176.300 -0.101 0.000 1.233 355 M CA -0.567 54.807 55.300 0.123 0.000 1.114 355 M CB 0.915 33.556 32.600 0.067 0.000 1.594 355 M HN 0.168 nan 8.290 nan 0.000 0.467 356 A N 5.062 127.694 122.820 -0.312 0.000 2.507 356 A HA 0.209 4.523 4.320 -0.011 0.000 0.235 356 A C -1.752 175.573 177.584 -0.432 0.000 1.070 356 A CA -1.046 50.488 52.037 -0.839 0.000 0.768 356 A CB -0.510 18.183 19.000 -0.512 0.000 1.011 356 A HN 0.638 nan 8.150 nan 0.000 0.502 357 P HA -0.215 nan 4.420 nan 0.000 0.215 357 P C 1.393 178.620 177.300 -0.123 0.000 1.157 357 P CA 1.707 64.694 63.100 -0.189 0.000 0.874 357 P CB 0.032 31.651 31.700 -0.135 0.000 0.790 358 E N 0.360 120.489 120.200 -0.119 0.000 2.204 358 E HA -0.132 4.212 4.350 -0.011 0.000 0.194 358 E C 1.788 178.356 176.600 -0.054 0.000 0.989 358 E CA 1.650 58.009 56.400 -0.068 0.000 0.824 358 E CB -1.141 28.529 29.700 -0.051 0.000 0.756 358 E HN 0.160 nan 8.360 nan 0.000 0.477 359 A N 1.363 124.143 122.820 -0.067 0.000 2.014 359 A HA 0.062 4.376 4.320 -0.011 0.000 0.218 359 A C 2.388 179.958 177.584 -0.023 0.000 1.163 359 A CA 0.692 52.710 52.037 -0.032 0.000 0.652 359 A CB -0.525 18.465 19.000 -0.016 0.000 0.808 359 A HN 0.248 nan 8.150 nan 0.000 0.449 360 L N -1.100 120.100 121.223 -0.039 0.000 2.395 360 L HA -0.015 4.318 4.340 -0.011 0.000 0.218 360 L C 2.357 179.216 176.870 -0.018 0.000 1.130 360 L CA 0.601 55.427 54.840 -0.023 0.000 0.826 360 L CB -0.197 41.844 42.059 -0.030 0.000 0.941 360 L HN 0.294 nan 8.230 nan 0.000 0.451 361 R N -0.293 120.193 120.500 -0.024 0.000 2.300 361 R HA 0.182 4.515 4.340 -0.011 0.000 0.199 361 R C 1.227 177.521 176.300 -0.011 0.000 0.920 361 R CA 0.654 56.744 56.100 -0.017 0.000 1.046 361 R CB 0.452 30.739 30.300 -0.021 0.000 0.984 361 R HN 0.388 nan 8.270 nan 0.000 0.493 362 G N 1.286 110.081 108.800 -0.010 0.000 2.192 362 G HA2 -0.245 3.708 3.960 -0.011 0.000 0.193 362 G HA3 -0.245 3.708 3.960 -0.011 0.000 0.193 362 G C -0.127 174.770 174.900 -0.005 0.000 0.999 362 G CA -0.397 44.700 45.100 -0.004 0.000 0.659 362 G HN 0.342 nan 8.290 nan 0.000 0.503 363 E N -0.004 120.189 120.200 -0.011 0.000 2.383 363 E HA 0.579 4.922 4.350 -0.011 0.000 0.264 363 E C 0.083 176.679 176.600 -0.006 0.000 1.050 363 E CA -0.310 56.084 56.400 -0.011 0.000 0.896 363 E CB 0.490 30.179 29.700 -0.017 0.000 0.982 363 E HN 0.291 nan 8.360 nan 0.000 0.424 364 I N 3.551 124.117 120.570 -0.006 0.000 2.420 364 I HA 0.240 4.404 4.170 -0.011 0.000 0.282 364 I C -0.492 175.618 176.117 -0.010 0.000 1.019 364 I CA -0.197 61.103 61.300 -0.001 0.000 1.130 364 I CB 1.772 39.773 38.000 0.002 0.000 1.262 364 I HN 0.373 nan 8.210 nan 0.000 0.454 365 T N 6.322 120.870 114.554 -0.010 0.000 3.012 365 T HA 0.353 4.697 4.350 -0.011 0.000 0.330 365 T C -2.281 172.392 174.700 -0.045 0.000 1.321 365 T CA -1.386 60.694 62.100 -0.033 0.000 1.067 365 T CB 1.999 70.849 68.868 -0.030 0.000 1.235 365 T HN 0.222 nan 8.240 nan 0.000 0.479 366 P HA -0.059 nan 4.420 nan 0.000 0.224 366 P C 0.848 178.098 177.300 -0.084 0.000 1.142 366 P CA 0.930 63.850 63.100 -0.299 0.000 0.778 366 P CB 0.128 31.376 31.700 -0.753 0.000 0.764 367 K N -0.558 119.827 120.400 -0.025 0.000 2.366 367 K HA 0.055 4.368 4.320 -0.011 0.000 0.198 367 K C 2.040 178.707 176.600 0.112 0.000 1.044 367 K CA 0.764 57.080 56.287 0.048 0.000 0.973 367 K CB -0.123 32.391 32.500 0.024 0.000 0.767 367 K HN 0.119 nan 8.250 nan 0.000 0.475 368 S N 1.461 117.216 115.700 0.092 0.000 2.436 368 S HA -0.083 4.380 4.470 -0.011 0.000 0.228 368 S C 1.181 175.904 174.600 0.205 0.000 1.014 368 S CA 0.989 59.260 58.200 0.119 0.000 0.950 368 S CB -0.071 63.166 63.200 0.061 0.000 0.784 368 S HN 0.249 nan 8.310 nan 0.000 0.504 369 D N 1.826 122.352 120.400 0.210 0.000 2.097 369 D HA -0.034 4.600 4.640 -0.011 0.000 0.195 369 D C 1.883 178.331 176.300 0.247 0.000 0.989 369 D CA 0.705 54.848 54.000 0.238 0.000 0.827 369 D CB -0.245 40.753 40.800 0.330 0.000 0.966 369 D HN 0.220 nan 8.370 nan 0.000 0.456 370 I N 0.283 121.009 120.570 0.259 0.000 2.163 370 I HA -0.285 3.878 4.170 -0.011 0.000 0.243 370 I C 2.308 178.588 176.117 0.271 0.000 1.085 370 I CA 1.083 62.531 61.300 0.246 0.000 1.347 370 I CB -1.190 36.929 38.000 0.198 0.000 1.044 370 I HN 0.104 nan 8.210 nan 0.000 0.408 371 Y N 1.914 122.298 120.300 0.140 0.000 2.128 371 Y HA -0.292 4.252 4.550 -0.011 0.000 0.284 371 Y C 2.909 178.888 175.900 0.133 0.000 1.154 371 Y CA 2.293 60.462 58.100 0.115 0.000 1.149 371 Y CB -0.080 38.435 38.460 0.092 0.000 0.976 371 Y HN 0.100 nan 8.280 nan 0.000 0.505 372 S N 0.143 116.078 115.700 0.393 0.000 2.368 372 S HA -0.238 4.225 4.470 -0.011 0.000 0.225 372 S C 1.789 176.539 174.600 0.250 0.000 1.030 372 S CA 1.406 59.810 58.200 0.340 0.000 0.999 372 S CB -0.931 62.439 63.200 0.283 0.000 0.844 372 S HN 0.609 nan 8.310 nan 0.000 0.459 373 F N 2.484 122.467 119.950 0.055 0.000 2.161 373 F HA -0.109 4.411 4.527 -0.011 0.000 0.300 373 F C 2.315 178.102 175.800 -0.021 0.000 1.089 373 F CA 1.095 59.096 58.000 0.001 0.000 1.282 373 F CB -0.598 38.389 39.000 -0.021 0.000 1.010 373 F HN 0.282 nan 8.300 nan 0.000 0.485 374 G N -0.199 108.544 108.800 -0.095 0.000 2.440 374 G HA2 -0.241 3.712 3.960 -0.011 0.000 0.218 374 G HA3 -0.241 3.712 3.960 -0.011 0.000 0.218 374 G C 1.647 176.385 174.900 -0.271 0.000 1.154 374 G CA 1.138 46.083 45.100 -0.259 0.000 0.767 374 G HN 0.325 nan 8.290 nan 0.000 0.552 375 V N 0.576 120.375 119.914 -0.192 0.000 2.343 375 V HA -0.177 3.936 4.120 -0.011 0.000 0.247 375 V C 3.022 179.076 176.094 -0.065 0.000 1.051 375 V CA 1.488 63.708 62.300 -0.133 0.000 1.036 375 V CB -0.452 31.319 31.823 -0.087 0.000 0.654 375 V HN 0.254 nan 8.190 nan 0.000 0.451 376 V N -0.079 119.819 119.914 -0.028 0.000 2.343 376 V HA -0.258 3.855 4.120 -0.011 0.000 0.247 376 V C 2.322 178.293 176.094 -0.205 0.000 1.051 376 V CA 1.961 64.222 62.300 -0.065 0.000 1.036 376 V CB -0.583 31.186 31.823 -0.090 0.000 0.654 376 V HN 0.457 nan 8.190 nan 0.000 0.451 377 L N -0.764 120.224 121.223 -0.393 0.000 2.127 377 L HA -0.193 4.140 4.340 -0.011 0.000 0.211 377 L C 2.399 179.199 176.870 -0.117 0.000 1.089 377 L CA 1.395 56.051 54.840 -0.306 0.000 0.757 377 L CB -0.571 41.258 42.059 -0.384 0.000 0.899 377 L HN 0.319 nan 8.230 nan 0.000 0.434 378 L N -0.572 120.582 121.223 -0.115 0.000 2.093 378 L HA -0.182 4.151 4.340 -0.011 0.000 0.208 378 L C 2.555 179.413 176.870 -0.021 0.000 1.085 378 L CA 1.235 56.045 54.840 -0.050 0.000 0.755 378 L CB -0.469 41.533 42.059 -0.096 0.000 0.904 378 L HN 0.324 nan 8.230 nan 0.000 0.435 379 E N 0.411 120.595 120.200 -0.026 0.000 2.051 379 E HA -0.215 4.129 4.350 -0.011 0.000 0.192 379 E C 2.294 178.916 176.600 0.037 0.000 0.991 379 E CA 1.191 57.597 56.400 0.011 0.000 0.799 379 E CB -0.095 29.627 29.700 0.037 0.000 0.748 379 E HN 0.474 nan 8.360 nan 0.000 0.449 380 I N 1.033 121.617 120.570 0.024 0.000 2.208 380 I HA -0.304 3.860 4.170 -0.011 0.000 0.245 380 I C 2.378 178.595 176.117 0.167 0.000 1.097 380 I CA 1.214 62.550 61.300 0.060 0.000 1.363 380 I CB -0.251 37.746 38.000 -0.005 0.000 1.051 380 I HN 0.123 nan 8.210 nan 0.000 0.413 381 I N 0.242 120.919 120.570 0.178 0.000 2.286 381 I HA -0.221 3.943 4.170 -0.011 0.000 0.245 381 I C 2.582 178.773 176.117 0.123 0.000 1.104 381 I CA 1.877 63.314 61.300 0.228 0.000 1.397 381 I CB -0.374 37.739 38.000 0.187 0.000 1.072 381 I HN 0.374 nan 8.210 nan 0.000 0.417 382 T N -2.788 111.821 114.554 0.091 0.000 3.037 382 T HA 0.226 4.569 4.350 -0.011 0.000 0.252 382 T C 1.670 176.417 174.700 0.078 0.000 1.073 382 T CA 0.522 62.674 62.100 0.087 0.000 1.091 382 T CB 0.410 69.328 68.868 0.083 0.000 0.935 382 T HN 0.452 nan 8.240 nan 0.000 0.488 383 G N 1.508 110.352 108.800 0.073 0.000 2.155 383 G HA2 -0.217 3.737 3.960 -0.011 0.000 0.257 383 G HA3 -0.217 3.737 3.960 -0.011 0.000 0.257 383 G C -0.095 174.838 174.900 0.054 0.000 0.983 383 G CA 0.431 45.570 45.100 0.064 0.000 0.676 383 G HN 0.645 nan 8.290 nan 0.000 0.528 384 L N 1.633 122.885 121.223 0.050 0.000 2.309 384 L HA 0.478 4.812 4.340 -0.011 0.000 0.282 384 L C -1.556 175.327 176.870 0.022 0.000 1.036 384 L CA -2.406 52.459 54.840 0.040 0.000 0.806 384 L CB 1.598 43.687 42.059 0.050 0.000 1.220 384 L HN -0.081 nan 8.230 nan 0.000 0.429 385 P HA 0.037 nan 4.420 nan 0.000 0.271 385 P C 0.205 177.482 177.300 -0.039 0.000 1.218 385 P CA -0.268 62.842 63.100 0.015 0.000 0.780 385 P CB 1.175 32.892 31.700 0.027 0.000 0.901 386 A N 2.906 125.669 122.820 -0.095 0.000 1.986 386 A HA -0.067 4.246 4.320 -0.011 0.000 0.220 386 A C 1.044 178.515 177.584 -0.189 0.000 1.171 386 A CA 1.708 53.587 52.037 -0.264 0.000 0.640 386 A CB -0.556 18.026 19.000 -0.697 0.000 0.811 386 A HN 0.485 nan 8.150 nan 0.000 0.451 387 V N -0.428 119.421 119.914 -0.108 0.000 2.888 387 V HA 0.617 4.730 4.120 -0.011 0.000 0.309 387 V C -2.392 173.674 176.094 -0.048 0.000 1.114 387 V CA -0.714 61.541 62.300 -0.076 0.000 0.940 387 V CB 2.270 34.051 31.823 -0.070 0.000 1.021 387 V HN 0.346 nan 8.190 nan 0.000 0.426 388 D N 3.685 124.054 120.400 -0.053 0.000 2.861 388 D HA 0.249 4.883 4.640 -0.011 0.000 0.216 388 D C 0.652 176.891 176.300 -0.102 0.000 1.323 388 D CA -0.088 53.874 54.000 -0.063 0.000 0.917 388 D CB 2.180 42.972 40.800 -0.014 0.000 1.582 388 D HN 0.713 nan 8.370 nan 0.000 0.576 389 E N 3.023 123.095 120.200 -0.214 0.000 2.047 389 E HA -0.190 4.154 4.350 -0.011 0.000 0.191 389 E C 0.530 177.022 176.600 -0.180 0.000 0.987 389 E CA 1.093 57.351 56.400 -0.237 0.000 0.799 389 E CB -0.455 29.053 29.700 -0.320 0.000 0.752 389 E HN 0.548 nan 8.360 nan 0.000 0.449 390 H N 1.314 120.388 119.070 0.007 0.000 2.606 390 H HA 0.205 4.754 4.556 -0.011 0.000 0.283 390 H C 0.379 175.712 175.328 0.008 0.000 1.084 390 H CA 0.453 56.505 56.048 0.007 0.000 1.191 390 H CB -0.584 29.182 29.762 0.007 0.000 1.289 390 H HN 0.138 nan 8.280 nan 0.000 0.628 391 R N 0.914 121.448 120.500 0.056 0.000 2.795 391 R HA 0.308 4.641 4.340 -0.011 0.000 0.275 391 R C -1.269 175.047 176.300 0.027 0.000 0.981 391 R CA -0.746 55.381 56.100 0.045 0.000 0.917 391 R CB 2.167 32.489 30.300 0.037 0.000 1.202 391 R HN 0.123 nan 8.270 nan 0.000 0.469 392 E N 3.873 124.094 120.200 0.035 0.000 2.218 392 E HA 0.414 4.757 4.350 -0.011 0.000 0.263 392 E C -2.383 174.248 176.600 0.052 0.000 0.879 392 E CA -1.941 54.478 56.400 0.032 0.000 0.762 392 E CB 1.411 31.128 29.700 0.028 0.000 1.166 392 E HN 0.394 nan 8.360 nan 0.000 0.415 393 P HA 0.140 nan 4.420 nan 0.000 0.274 393 P C -0.032 177.270 177.300 0.003 0.000 1.231 393 P CA -0.207 62.905 63.100 0.019 0.000 0.790 393 P CB 1.023 32.729 31.700 0.010 0.000 0.951 394 Q N 0.054 119.846 119.800 -0.012 0.000 2.167 394 Q HA 0.014 4.348 4.340 -0.011 0.000 0.202 394 Q C 0.301 176.275 176.000 -0.043 0.000 0.970 394 Q CA 0.893 56.678 55.803 -0.030 0.000 0.855 394 Q CB -0.070 28.645 28.738 -0.038 0.000 0.911 394 Q HN 0.438 nan 8.270 nan 0.000 0.438 395 L N 1.653 122.849 121.223 -0.045 0.000 2.276 395 L HA 0.086 4.419 4.340 -0.011 0.000 0.286 395 L C 0.808 177.627 176.870 -0.085 0.000 1.024 395 L CA -0.508 54.291 54.840 -0.068 0.000 0.826 395 L CB 1.098 43.125 42.059 -0.053 0.000 1.211 395 L HN 0.118 nan 8.230 nan 0.000 0.422 396 L N 4.611 125.764 121.223 -0.116 0.000 2.064 396 L HA -0.253 4.080 4.340 -0.011 0.000 0.216 396 L C 2.182 178.961 176.870 -0.153 0.000 1.077 396 L CA 2.281 57.037 54.840 -0.141 0.000 0.766 396 L CB -0.373 41.592 42.059 -0.156 0.000 0.890 396 L HN 0.736 nan 8.230 nan 0.000 0.435 397 L N -3.433 117.710 121.223 -0.135 0.000 2.261 397 L HA -0.117 4.217 4.340 -0.011 0.000 0.216 397 L C 1.868 178.686 176.870 -0.086 0.000 1.114 397 L CA 1.725 56.493 54.840 -0.119 0.000 0.777 397 L CB -1.424 40.586 42.059 -0.083 0.000 0.910 397 L HN 0.149 nan 8.230 nan 0.000 0.440 398 D N 0.562 120.918 120.400 -0.073 0.000 2.178 398 D HA -0.131 4.503 4.640 -0.011 0.000 0.201 398 D C 2.197 178.456 176.300 -0.068 0.000 0.980 398 D CA 1.134 55.104 54.000 -0.051 0.000 0.842 398 D CB -0.024 40.755 40.800 -0.034 0.000 0.948 398 D HN 0.358 nan 8.370 nan 0.000 0.472 399 I N 1.790 122.278 120.570 -0.136 0.000 2.227 399 I HA -0.326 3.837 4.170 -0.011 0.000 0.250 399 I C 2.307 178.371 176.117 -0.089 0.000 1.087 399 I CA 1.243 62.406 61.300 -0.227 0.000 1.352 399 I CB -0.460 37.243 38.000 -0.494 0.000 1.043 399 I HN 0.007 nan 8.210 nan 0.000 0.425 400 K N 0.206 120.589 120.400 -0.030 0.000 2.044 400 K HA -0.276 4.037 4.320 -0.011 0.000 0.210 400 K C 2.005 178.625 176.600 0.034 0.000 1.049 400 K CA 1.990 58.303 56.287 0.044 0.000 0.927 400 K CB -0.055 32.422 32.500 -0.038 0.000 0.713 400 K HN 0.202 nan 8.250 nan 0.000 0.443 401 E N 0.652 120.852 120.200 -0.000 0.000 2.076 401 E HA -0.079 4.265 4.350 -0.011 0.000 0.190 401 E C 1.794 178.403 176.600 0.014 0.000 0.979 401 E CA 0.892 57.294 56.400 0.003 0.000 0.807 401 E CB 0.040 29.736 29.700 -0.006 0.000 0.761 401 E HN 0.316 nan 8.360 nan 0.000 0.454 402 E N 0.031 120.241 120.200 0.015 0.000 2.114 402 E HA -0.231 4.112 4.350 -0.011 0.000 0.199 402 E C 1.992 178.617 176.600 0.042 0.000 1.008 402 E CA 1.236 57.659 56.400 0.037 0.000 0.810 402 E CB -0.168 29.570 29.700 0.064 0.000 0.739 402 E HN 0.306 nan 8.360 nan 0.000 0.456 403 I N 0.429 121.021 120.570 0.037 0.000 2.333 403 I HA -0.187 3.977 4.170 -0.011 0.000 0.246 403 I C 2.278 178.415 176.117 0.033 0.000 1.106 403 I CA 0.833 62.148 61.300 0.024 0.000 1.411 403 I CB -0.107 37.882 38.000 -0.018 0.000 1.082 403 I HN 0.033 nan 8.210 nan 0.000 0.420 404 E N 0.760 120.989 120.200 0.047 0.000 2.110 404 E HA -0.240 4.103 4.350 -0.011 0.000 0.193 404 E C 1.297 177.909 176.600 0.020 0.000 0.988 404 E CA 1.162 57.584 56.400 0.036 0.000 0.804 404 E CB 0.003 29.719 29.700 0.027 0.000 0.745 404 E HN 0.369 nan 8.360 nan 0.000 0.458 405 D N 0.670 121.080 120.400 0.017 0.000 2.384 405 D HA -0.123 4.510 4.640 -0.011 0.000 0.222 405 D C -0.058 176.249 176.300 0.011 0.000 0.976 405 D CA 0.581 54.588 54.000 0.013 0.000 0.915 405 D CB -0.166 40.642 40.800 0.013 0.000 0.896 405 D HN 0.216 nan 8.370 nan 0.000 0.523 406 E N -0.552 119.655 120.200 0.012 0.000 2.604 406 E HA -0.319 4.025 4.350 -0.011 0.000 0.255 406 E C 0.763 177.364 176.600 0.002 0.000 1.164 406 E CA 0.755 57.158 56.400 0.005 0.000 0.737 406 E CB -1.429 28.273 29.700 0.003 0.000 1.317 406 E HN 0.701 nan 8.360 nan 0.000 0.417 407 E N 1.155 121.361 120.200 0.009 0.000 2.502 407 E HA 0.093 4.437 4.350 -0.011 0.000 0.194 407 E C 0.431 177.036 176.600 0.008 0.000 1.062 407 E CA 0.475 56.879 56.400 0.007 0.000 0.867 407 E CB 0.334 30.041 29.700 0.012 0.000 0.888 407 E HN 0.167 nan 8.360 nan 0.000 0.510 408 K N 0.175 120.585 120.400 0.017 0.000 2.575 408 K HA 0.242 4.556 4.320 -0.011 0.000 0.279 408 K C -1.113 175.486 176.600 -0.001 0.000 0.969 408 K CA -0.517 55.779 56.287 0.016 0.000 0.868 408 K CB 2.142 34.697 32.500 0.091 0.000 1.457 408 K HN 0.105 nan 8.250 nan 0.000 0.426 409 T N -1.583 112.954 114.554 -0.028 0.000 2.949 409 T HA 0.331 4.675 4.350 -0.011 0.000 0.287 409 T C 0.926 175.574 174.700 -0.087 0.000 1.034 409 T CA -0.760 61.296 62.100 -0.074 0.000 1.018 409 T CB 1.043 69.863 68.868 -0.081 0.000 1.135 409 T HN 0.418 nan 8.240 nan 0.000 0.532 410 I N 0.635 121.072 120.570 -0.223 0.000 2.361 410 I HA -0.020 4.144 4.170 -0.011 0.000 0.251 410 I C 2.335 178.372 176.117 -0.134 0.000 1.133 410 I CA 1.233 62.361 61.300 -0.287 0.000 1.413 410 I CB -0.893 36.789 38.000 -0.531 0.000 1.073 410 I HN 0.922 nan 8.210 nan 0.000 0.424 411 E N 0.659 120.781 120.200 -0.130 0.000 2.118 411 E HA -0.235 4.108 4.350 -0.011 0.000 0.195 411 E C 1.759 178.292 176.600 -0.111 0.000 0.992 411 E CA 1.623 57.952 56.400 -0.119 0.000 0.804 411 E CB -0.214 29.420 29.700 -0.110 0.000 0.741 411 E HN 0.501 nan 8.360 nan 0.000 0.458 412 D N -1.114 119.215 120.400 -0.118 0.000 2.309 412 D HA -0.160 4.473 4.640 -0.011 0.000 0.212 412 D C 0.861 176.977 176.300 -0.308 0.000 0.968 412 D CA 0.953 54.827 54.000 -0.210 0.000 0.882 412 D CB 0.045 40.699 40.800 -0.244 0.000 0.918 412 D HN 0.372 nan 8.370 nan 0.000 0.503 413 Y N 0.182 120.414 120.300 -0.114 0.000 2.444 413 Y HA 0.261 4.804 4.550 -0.011 0.000 0.252 413 Y C 0.968 176.815 175.900 -0.088 0.000 1.091 413 Y CA -0.532 57.511 58.100 -0.094 0.000 1.276 413 Y CB 0.535 38.935 38.460 -0.101 0.000 1.170 413 Y HN -0.205 nan 8.280 nan 0.000 0.517 414 I N 1.794 122.372 120.570 0.014 0.000 2.906 414 I HA -0.171 3.993 4.170 -0.011 0.000 0.301 414 I C 0.518 176.617 176.117 -0.029 0.000 1.221 414 I CA 0.393 61.662 61.300 -0.051 0.000 1.435 414 I CB 0.102 38.013 38.000 -0.149 0.000 1.345 414 I HN 0.103 nan 8.210 nan 0.000 0.558 415 D N 7.550 127.949 120.400 -0.001 0.000 2.520 415 D HA -0.079 4.555 4.640 -0.011 0.000 0.243 415 D C 0.853 177.144 176.300 -0.015 0.000 1.160 415 D CA 0.428 54.437 54.000 0.015 0.000 0.877 415 D CB 0.814 41.644 40.800 0.051 0.000 1.150 415 D HN 0.417 nan 8.370 nan 0.000 0.494 416 K N 2.918 123.309 120.400 -0.014 0.000 2.426 416 K HA -0.012 4.302 4.320 -0.011 0.000 0.193 416 K C 0.696 177.291 176.600 -0.008 0.000 1.028 416 K CA 0.226 56.498 56.287 -0.024 0.000 1.047 416 K CB 0.367 32.849 32.500 -0.029 0.000 0.821 416 K HN 0.351 nan 8.250 nan 0.000 0.513 417 K N 1.143 121.548 120.400 0.008 0.000 2.968 417 K HA 0.202 4.515 4.320 -0.011 0.000 0.249 417 K C 0.096 176.712 176.600 0.028 0.000 1.062 417 K CA 0.199 56.496 56.287 0.017 0.000 1.215 417 K CB -0.088 32.426 32.500 0.024 0.000 1.097 417 K HN 0.061 nan 8.250 nan 0.000 0.462 418 M N 0.463 120.077 119.600 0.022 0.000 2.593 418 M HA 0.184 4.658 4.480 -0.011 0.000 0.290 418 M C 0.172 176.482 176.300 0.017 0.000 1.244 418 M CA -0.734 54.590 55.300 0.041 0.000 0.857 418 M CB 1.841 34.482 32.600 0.069 0.000 1.738 418 M HN 0.010 nan 8.290 nan 0.000 0.461 419 N N 0.182 118.901 118.700 0.033 0.000 2.143 419 N HA -0.009 4.724 4.740 -0.011 0.000 0.222 419 N C -0.391 175.137 175.510 0.030 0.000 1.264 419 N CA -0.017 53.041 53.050 0.014 0.000 0.897 419 N CB 0.397 38.891 38.487 0.011 0.000 1.092 419 N HN 0.749 nan 8.380 nan 0.000 0.516 420 D N 0.150 120.597 120.400 0.079 0.000 2.501 420 D HA 0.216 4.850 4.640 -0.011 0.000 0.226 420 D C -0.392 175.964 176.300 0.094 0.000 1.198 420 D CA -0.486 53.599 54.000 0.142 0.000 0.830 420 D CB 0.135 41.105 40.800 0.283 0.000 1.014 420 D HN 0.238 nan 8.370 nan 0.000 0.496 421 A N 1.806 124.563 122.820 -0.104 0.000 2.279 421 A HA 0.351 4.665 4.320 -0.011 0.000 0.306 421 A C 0.124 177.481 177.584 -0.378 0.000 1.300 421 A CA -0.743 50.993 52.037 -0.501 0.000 0.925 421 A CB 0.250 18.841 19.000 -0.682 0.000 1.152 421 A HN 0.314 nan 8.150 nan 0.000 0.544 422 D N 2.468 122.687 120.400 -0.300 0.000 2.256 422 D HA 0.084 4.717 4.640 -0.011 0.000 0.250 422 D C 1.127 177.298 176.300 -0.216 0.000 1.093 422 D CA 0.250 54.151 54.000 -0.165 0.000 0.882 422 D CB 1.410 42.185 40.800 -0.042 0.000 1.185 422 D HN 0.406 nan 8.370 nan 0.000 0.437 423 S N 1.952 117.557 115.700 -0.158 0.000 2.423 423 S HA -0.182 4.282 4.470 -0.011 0.000 0.231 423 S C 1.488 176.036 174.600 -0.086 0.000 1.014 423 S CA 1.301 59.411 58.200 -0.149 0.000 0.965 423 S CB -0.627 62.506 63.200 -0.112 0.000 0.785 423 S HN 0.588 nan 8.310 nan 0.000 0.495 424 T N 1.408 115.937 114.554 -0.042 0.000 2.737 424 T HA -0.030 4.314 4.350 -0.011 0.000 0.265 424 T C 2.084 176.812 174.700 0.047 0.000 1.038 424 T CA 1.475 63.578 62.100 0.006 0.000 1.144 424 T CB -0.844 68.034 68.868 0.018 0.000 0.866 424 T HN 0.477 nan 8.240 nan 0.000 0.434 425 S N 0.386 116.132 115.700 0.077 0.000 2.368 425 S HA -0.095 4.368 4.470 -0.011 0.000 0.225 425 S C 2.194 176.979 174.600 0.309 0.000 1.030 425 S CA 0.841 59.176 58.200 0.225 0.000 0.999 425 S CB -0.507 62.944 63.200 0.418 0.000 0.844 425 S HN 0.299 nan 8.310 nan 0.000 0.459 426 V N 1.494 121.436 119.914 0.047 0.000 2.295 426 V HA -0.154 3.960 4.120 -0.011 0.000 0.246 426 V C 2.272 178.429 176.094 0.104 0.000 1.049 426 V CA 1.926 64.195 62.300 -0.052 0.000 1.024 426 V CB -0.703 30.853 31.823 -0.445 0.000 0.648 426 V HN 0.503 nan 8.190 nan 0.000 0.447 427 E N 0.212 120.447 120.200 0.057 0.000 2.153 427 E HA -0.156 4.188 4.350 -0.011 0.000 0.194 427 E C 2.274 178.970 176.600 0.159 0.000 0.988 427 E CA 1.222 57.684 56.400 0.105 0.000 0.811 427 E CB -0.321 29.407 29.700 0.047 0.000 0.746 427 E HN 0.610 nan 8.360 nan 0.000 0.466 428 A N 0.932 123.834 122.820 0.136 0.000 1.930 428 A HA -0.144 4.170 4.320 -0.011 0.000 0.217 428 A C 2.084 179.744 177.584 0.127 0.000 1.175 428 A CA 1.080 53.189 52.037 0.120 0.000 0.627 428 A CB -0.356 18.706 19.000 0.104 0.000 0.815 428 A HN 0.223 nan 8.150 nan 0.000 0.443 429 M N -2.102 117.611 119.600 0.188 0.000 2.132 429 M HA -0.114 4.360 4.480 -0.011 0.000 0.263 429 M C 2.109 178.480 176.300 0.119 0.000 1.065 429 M CA 1.856 57.253 55.300 0.162 0.000 1.122 429 M CB -0.259 32.501 32.600 0.268 0.000 1.365 429 M HN 0.537 nan 8.290 nan 0.000 0.411 430 Y N 0.128 120.462 120.300 0.056 0.000 2.224 430 Y HA -0.253 4.290 4.550 -0.011 0.000 0.289 430 Y C 2.697 178.595 175.900 -0.004 0.000 1.146 430 Y CA 2.046 60.150 58.100 0.008 0.000 1.182 430 Y CB -0.535 37.923 38.460 -0.003 0.000 0.983 430 Y HN 0.368 nan 8.280 nan 0.000 0.524 431 S N -0.873 114.831 115.700 0.006 0.000 2.359 431 S HA -0.185 4.278 4.470 -0.011 0.000 0.224 431 S C 2.029 176.550 174.600 -0.131 0.000 1.035 431 S CA 1.825 59.989 58.200 -0.060 0.000 1.018 431 S CB -0.885 62.336 63.200 0.035 0.000 0.876 431 S HN 0.298 nan 8.310 nan 0.000 0.448 432 V N 2.491 122.359 119.914 -0.076 0.000 2.295 432 V HA -0.139 3.974 4.120 -0.011 0.000 0.246 432 V C 2.963 178.978 176.094 -0.132 0.000 1.049 432 V CA 1.791 64.056 62.300 -0.058 0.000 1.024 432 V CB -1.669 30.155 31.823 0.000 0.000 0.648 432 V HN 0.636 nan 8.190 nan 0.000 0.447 433 A N -0.181 122.506 122.820 -0.222 0.000 1.873 433 A HA -0.311 4.002 4.320 -0.011 0.000 0.218 433 A C 2.579 179.948 177.584 -0.358 0.000 1.193 433 A CA 2.637 54.493 52.037 -0.301 0.000 0.629 433 A CB -1.147 17.656 19.000 -0.327 0.000 0.826 433 A HN 0.493 nan 8.150 nan 0.000 0.447 434 S N -0.852 114.528 115.700 -0.532 0.000 2.372 434 S HA -0.315 4.149 4.470 -0.011 0.000 0.227 434 S C 2.197 176.679 174.600 -0.197 0.000 1.044 434 S CA 2.102 60.046 58.200 -0.427 0.000 1.050 434 S CB -0.447 62.468 63.200 -0.474 0.000 0.901 434 S HN 0.677 nan 8.310 nan 0.000 0.447 435 Q N -0.589 119.134 119.800 -0.129 0.000 2.050 435 Q HA -0.129 4.205 4.340 -0.011 0.000 0.202 435 Q C 2.593 178.604 176.000 0.018 0.000 0.980 435 Q CA 1.829 57.623 55.803 -0.016 0.000 0.840 435 Q CB -0.436 28.300 28.738 -0.003 0.000 0.898 435 Q HN 0.649 nan 8.270 nan 0.000 0.424 436 C N 0.316 119.598 119.300 -0.030 0.000 2.413 436 C HA -0.106 4.347 4.460 -0.011 0.000 0.277 436 C C 2.119 177.068 174.990 -0.069 0.000 1.265 436 C CA 0.558 59.572 59.018 -0.006 0.000 1.752 436 C CB -0.740 26.985 27.740 -0.025 0.000 1.998 436 C HN 0.442 nan 8.230 nan 0.000 0.489 437 L N -0.136 120.964 121.223 -0.204 0.000 2.645 437 L HA 0.090 4.424 4.340 -0.011 0.000 0.234 437 L C 1.032 177.913 176.870 0.018 0.000 1.165 437 L CA -0.110 54.514 54.840 -0.361 0.000 0.944 437 L CB -0.808 40.997 42.059 -0.424 0.000 1.149 437 L HN 0.495 nan 8.230 nan 0.000 0.446 438 H N 1.396 120.494 119.070 0.047 0.000 3.034 438 H HA -0.055 4.495 4.556 -0.011 0.000 0.324 438 H C 0.704 176.148 175.328 0.193 0.000 1.015 438 H CA 0.384 56.489 56.048 0.095 0.000 1.429 438 H CB 1.112 30.910 29.762 0.061 0.000 1.429 438 H HN 0.238 nan 8.280 nan 0.000 0.585 439 E N 3.092 123.452 120.200 0.266 0.000 2.347 439 E HA -0.058 4.285 4.350 -0.011 0.000 0.196 439 E C -0.013 176.722 176.600 0.225 0.000 1.008 439 E CA 0.883 57.417 56.400 0.223 0.000 0.852 439 E CB 0.165 29.916 29.700 0.085 0.000 0.783 439 E HN 0.429 nan 8.360 nan 0.000 0.505 440 K N 1.115 121.749 120.400 0.390 0.000 2.316 440 K HA 0.175 4.489 4.320 -0.011 0.000 0.267 440 K C 0.552 177.189 176.600 0.062 0.000 1.025 440 K CA -0.394 55.986 56.287 0.156 0.000 0.896 440 K CB 1.224 33.787 32.500 0.105 0.000 1.124 440 K HN -0.035 nan 8.250 nan 0.000 0.451 441 K N 1.391 121.813 120.400 0.036 0.000 2.189 441 K HA -0.279 4.034 4.320 -0.011 0.000 0.207 441 K C 0.806 177.403 176.600 -0.006 0.000 1.046 441 K CA 1.671 57.973 56.287 0.025 0.000 0.928 441 K CB -0.114 32.389 32.500 0.004 0.000 0.720 441 K HN 0.330 nan 8.250 nan 0.000 0.458 442 N N 0.243 118.917 118.700 -0.045 0.000 2.446 442 N HA -0.010 4.724 4.740 -0.011 0.000 0.179 442 N C 0.850 176.290 175.510 -0.116 0.000 1.054 442 N CA 0.642 53.654 53.050 -0.064 0.000 0.905 442 N CB 0.241 38.695 38.487 -0.055 0.000 0.973 442 N HN 0.213 nan 8.380 nan 0.000 0.448 443 K N 0.836 121.097 120.400 -0.232 0.000 2.426 443 K HA 0.120 4.434 4.320 -0.011 0.000 0.193 443 K C 0.455 176.936 176.600 -0.198 0.000 1.028 443 K CA 0.065 56.120 56.287 -0.387 0.000 1.047 443 K CB 0.342 32.169 32.500 -1.121 0.000 0.821 443 K HN 0.208 nan 8.250 nan 0.000 0.513 444 R N 1.924 122.388 120.500 -0.060 0.000 2.539 444 R HA 0.135 4.469 4.340 -0.011 0.000 0.275 444 R C -2.051 174.264 176.300 0.024 0.000 1.077 444 R CA -1.431 54.692 56.100 0.038 0.000 1.097 444 R CB -0.133 30.228 30.300 0.101 0.000 1.018 444 R HN -0.010 nan 8.270 nan 0.000 0.483 445 P HA -0.016 nan 4.420 nan 0.000 0.272 445 P C -1.000 176.329 177.300 0.047 0.000 1.240 445 P CA -0.295 62.827 63.100 0.036 0.000 0.791 445 P CB 0.470 32.195 31.700 0.042 0.000 0.978 446 D N 0.007 120.430 120.400 0.039 0.000 2.423 446 D HA 0.035 4.669 4.640 -0.011 0.000 0.255 446 D C 1.066 177.398 176.300 0.053 0.000 1.174 446 D CA -0.632 53.398 54.000 0.050 0.000 1.008 446 D CB 0.334 41.153 40.800 0.032 0.000 1.101 446 D HN 0.150 nan 8.370 nan 0.000 0.516 447 I N -0.299 120.312 120.570 0.067 0.000 2.361 447 I HA -0.187 3.977 4.170 -0.011 0.000 0.251 447 I C 2.010 178.116 176.117 -0.017 0.000 1.133 447 I CA 1.539 62.841 61.300 0.004 0.000 1.413 447 I CB -0.427 37.547 38.000 -0.044 0.000 1.073 447 I HN 0.392 nan 8.210 nan 0.000 0.424 448 K N 1.022 121.423 120.400 0.002 0.000 2.026 448 K HA -0.224 4.089 4.320 -0.011 0.000 0.208 448 K C 2.170 178.774 176.600 0.007 0.000 1.048 448 K CA 1.738 58.024 56.287 -0.002 0.000 0.929 448 K CB -0.385 32.116 32.500 0.002 0.000 0.713 448 K HN 0.134 nan 8.250 nan 0.000 0.439 449 K N 0.012 120.421 120.400 0.016 0.000 2.026 449 K HA -0.038 4.276 4.320 -0.011 0.000 0.208 449 K C 1.846 178.464 176.600 0.030 0.000 1.048 449 K CA 1.529 57.829 56.287 0.022 0.000 0.929 449 K CB -0.579 31.935 32.500 0.024 0.000 0.713 449 K HN 0.019 nan 8.250 nan 0.000 0.439 450 V N 1.093 121.029 119.914 0.038 0.000 2.287 450 V HA -0.293 3.821 4.120 -0.011 0.000 0.248 450 V C 2.581 178.709 176.094 0.056 0.000 1.053 450 V CA 2.324 64.663 62.300 0.065 0.000 1.027 450 V CB -0.552 31.325 31.823 0.091 0.000 0.646 450 V HN 0.522 nan 8.190 nan 0.000 0.447 451 Q N -0.773 119.036 119.800 0.016 0.000 2.119 451 Q HA -0.251 4.082 4.340 -0.011 0.000 0.201 451 Q C 2.335 178.346 176.000 0.019 0.000 0.972 451 Q CA 1.748 57.554 55.803 0.005 0.000 0.847 451 Q CB -0.009 28.715 28.738 -0.023 0.000 0.903 451 Q HN 0.715 nan 8.270 nan 0.000 0.433 452 Q N -0.142 119.670 119.800 0.020 0.000 2.083 452 Q HA -0.090 4.243 4.340 -0.011 0.000 0.198 452 Q C 2.220 178.236 176.000 0.027 0.000 0.969 452 Q CA 1.058 56.874 55.803 0.021 0.000 0.838 452 Q CB 0.038 28.788 28.738 0.019 0.000 0.900 452 Q HN 0.395 nan 8.270 nan 0.000 0.436 453 L N 0.416 121.659 121.223 0.032 0.000 2.012 453 L HA -0.224 4.109 4.340 -0.011 0.000 0.210 453 L C 2.334 179.228 176.870 0.039 0.000 1.073 453 L CA 1.132 55.994 54.840 0.036 0.000 0.748 453 L CB -0.602 41.481 42.059 0.040 0.000 0.891 453 L HN 0.279 nan 8.230 nan 0.000 0.431 454 L N -0.714 120.537 121.223 0.045 0.000 2.083 454 L HA -0.242 4.091 4.340 -0.011 0.000 0.209 454 L C 2.683 179.565 176.870 0.019 0.000 1.083 454 L CA 1.248 56.111 54.840 0.038 0.000 0.752 454 L CB -0.472 41.623 42.059 0.061 0.000 0.899 454 L HN 0.348 nan 8.230 nan 0.000 0.433 455 Q N -0.010 119.802 119.800 0.021 0.000 2.084 455 Q HA -0.203 4.130 4.340 -0.011 0.000 0.202 455 Q C 1.751 177.761 176.000 0.016 0.000 0.978 455 Q CA 1.409 57.221 55.803 0.014 0.000 0.844 455 Q CB 0.043 28.791 28.738 0.016 0.000 0.898 455 Q HN 0.506 nan 8.270 nan 0.000 0.426 456 E N -0.079 120.135 120.200 0.022 0.000 2.511 456 E HA -0.062 4.282 4.350 -0.011 0.000 0.196 456 E C 1.490 178.108 176.600 0.030 0.000 1.066 456 E CA 0.091 56.506 56.400 0.025 0.000 0.871 456 E CB 0.056 29.772 29.700 0.026 0.000 0.863 456 E HN 0.377 nan 8.360 nan 0.000 0.520 457 M N 0.340 119.957 119.600 0.029 0.000 2.435 457 M HA -0.059 4.415 4.480 -0.011 0.000 0.265 457 M C 1.846 178.167 176.300 0.034 0.000 1.104 457 M CA 1.362 56.687 55.300 0.041 0.000 1.140 457 M CB 0.221 32.848 32.600 0.045 0.000 1.372 457 M HN 0.072 nan 8.290 nan 0.000 0.456 458 T N -1.429 113.132 114.554 0.010 0.000 3.039 458 T HA 0.434 4.777 4.350 -0.011 0.000 0.250 458 T C 1.034 175.746 174.700 0.020 0.000 1.052 458 T CA 0.287 62.388 62.100 0.002 0.000 1.125 458 T CB -0.306 68.546 68.868 -0.027 0.000 0.908 458 T HN 0.342 nan 8.240 nan 0.000 0.473 459 A N 0.000 122.832 122.820 0.020 0.000 2.254 459 A HA 0.000 4.314 4.320 -0.011 0.000 0.244 459 A CA 0.000 52.051 52.037 0.023 0.000 0.836 459 A CB 0.000 19.012 19.000 0.020 0.000 0.831 459 A HN 0.000 nan 8.150 nan 0.000 0.486