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 2nry_1_D DATA FIRST_RESID 164 DATA SEQUENCE RFHSFSFYEL KNVTNNFDER PISVGGNKMG EGGFGVVYKG YVNNTTVAVK DATA SEQUENCE KLXXXXXXXX XELKQQFDQE IKVMAKCQHE NLVELLGFSS DGDDLCLVYV DATA SEQUENCE YMPNGSLLDR LSCLDGTPPL SWHMRCKIAQ GAANGINFLH ENHHIHRDIK DATA SEQUENCE SANILLDEAF TAKISDFGLA RASEXXXXXV MXSRIVGTTA YMAPEALRGE DATA SEQUENCE ITPKSDIYSF GVVLLEIITG LPAVDEHREP QLLLDIKEEI EDEEKTIEDY DATA SEQUENCE IDKKMNDADS TSVEAMYSVA SQCLHEKKNK RPDIKKVQQL LQEMTAS 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 0.000 176.020 176.300 -0.466 0.000 0.893 164 R CA 0.000 55.935 56.100 -0.275 0.000 0.921 164 R CB 0.000 30.250 30.300 -0.083 0.000 0.687 165 F N 6.063 125.756 119.950 -0.428 0.000 2.404 165 F HA 0.348 4.865 4.527 -0.017 0.000 0.359 165 F C 0.341 175.830 175.800 -0.519 0.000 1.134 165 F CA -0.355 57.412 58.000 -0.389 0.000 1.160 165 F CB 0.300 39.172 39.000 -0.214 0.000 1.186 165 F HN 0.003 nan 8.300 nan 0.000 0.526 166 H N 3.049 121.719 119.070 -0.667 0.000 2.511 166 H HA 0.219 4.765 4.556 -0.017 0.000 0.346 166 H C -0.216 174.395 175.328 -1.195 0.000 1.128 166 H CA -0.446 55.117 56.048 -0.808 0.000 1.342 166 H CB 1.812 31.073 29.762 -0.834 0.000 1.470 166 H HN 0.420 nan 8.280 nan 0.000 0.546 167 S N 1.844 117.013 115.700 -0.885 0.000 2.475 167 S HA 0.544 5.004 4.470 -0.017 0.000 0.298 167 S C -1.033 173.149 174.600 -0.697 0.000 1.119 167 S CA -0.594 57.129 58.200 -0.795 0.000 1.085 167 S CB 0.131 63.149 63.200 -0.304 0.000 1.028 167 S HN 0.369 nan 8.310 nan 0.000 0.489 168 F N 1.958 121.887 119.950 -0.036 0.000 2.532 168 F HA 0.444 4.961 4.527 -0.017 0.000 0.321 168 F C 0.687 176.561 175.800 0.122 0.000 1.089 168 F CA -0.848 57.169 58.000 0.027 0.000 0.926 168 F CB 1.948 40.947 39.000 -0.002 0.000 1.168 168 F HN 0.546 nan 8.300 nan 0.000 0.459 169 S N 2.102 117.979 115.700 0.295 0.000 2.565 169 S HA 0.176 4.636 4.470 -0.017 0.000 0.274 169 S C 0.872 175.617 174.600 0.242 0.000 1.309 169 S CA -0.643 57.717 58.200 0.267 0.000 1.043 169 S CB 0.535 63.902 63.200 0.278 0.000 0.939 169 S HN 0.708 nan 8.310 nan 0.000 0.504 170 F N 2.589 122.548 119.950 0.016 0.000 2.111 170 F HA -0.262 4.255 4.527 -0.017 0.000 0.300 170 F C 1.448 177.220 175.800 -0.047 0.000 1.088 170 F CA 1.766 59.726 58.000 -0.067 0.000 1.243 170 F CB -0.524 38.296 39.000 -0.301 0.000 0.996 170 F HN 0.755 nan 8.300 nan 0.000 0.483 171 Y N -0.076 120.340 120.300 0.194 0.000 2.373 171 Y HA -0.097 4.443 4.550 -0.017 0.000 0.293 171 Y C 2.481 178.332 175.900 -0.081 0.000 1.129 171 Y CA 1.235 59.365 58.100 0.051 0.000 1.226 171 Y CB -0.936 37.601 38.460 0.128 0.000 1.000 171 Y HN 0.246 nan 8.280 nan 0.000 0.549 172 E N 0.708 120.973 120.200 0.108 0.000 2.072 172 E HA -0.152 4.188 4.350 -0.017 0.000 0.191 172 E C 1.886 178.408 176.600 -0.131 0.000 0.985 172 E CA 1.002 57.415 56.400 0.021 0.000 0.801 172 E CB -0.191 29.571 29.700 0.102 0.000 0.750 172 E HN 0.458 nan 8.360 nan 0.000 0.452 173 L N 0.637 121.748 121.223 -0.187 0.000 2.093 173 L HA -0.134 4.196 4.340 -0.017 0.000 0.208 173 L C 2.769 179.175 176.870 -0.773 0.000 1.085 173 L CA 1.113 55.745 54.840 -0.346 0.000 0.755 173 L CB -0.463 41.493 42.059 -0.170 0.000 0.904 173 L HN 0.122 nan 8.230 nan 0.000 0.435 174 K N 0.704 120.574 120.400 -0.882 0.000 2.009 174 K HA -0.256 4.054 4.320 -0.017 0.000 0.210 174 K C 2.039 178.251 176.600 -0.646 0.000 1.049 174 K CA 1.896 57.531 56.287 -1.087 0.000 0.929 174 K CB -0.184 32.004 32.500 -0.519 0.000 0.714 174 K HN 0.302 nan 8.250 nan 0.000 0.440 175 N N 0.515 119.008 118.700 -0.345 0.000 2.069 175 N HA -0.161 4.569 4.740 -0.017 0.000 0.191 175 N C 1.735 177.107 175.510 -0.230 0.000 1.031 175 N CA 2.123 55.044 53.050 -0.214 0.000 0.852 175 N CB 0.015 38.438 38.487 -0.106 0.000 1.018 175 N HN 0.184 nan 8.380 nan 0.000 0.423 176 V N -1.061 118.704 119.914 -0.249 0.000 3.217 176 V HA 0.065 4.175 4.120 -0.017 0.000 0.264 176 V C 1.620 177.585 176.094 -0.215 0.000 1.135 176 V CA 1.539 63.729 62.300 -0.183 0.000 1.142 176 V CB -0.742 30.990 31.823 -0.151 0.000 0.754 176 V HN 0.431 nan 8.190 nan 0.000 0.484 177 T N -2.457 111.876 114.554 -0.369 0.000 3.214 177 T HA 0.263 4.603 4.350 -0.017 0.000 0.264 177 T C 0.412 174.915 174.700 -0.329 0.000 1.012 177 T CA -0.039 61.844 62.100 -0.361 0.000 0.901 177 T CB -0.944 67.570 68.868 -0.591 0.000 1.070 177 T HN 0.431 nan 8.240 nan 0.000 0.561 178 N N 3.589 122.132 118.700 -0.262 0.000 2.678 178 N HA -0.197 4.534 4.740 -0.017 0.000 0.268 178 N C -0.391 174.984 175.510 -0.226 0.000 1.010 178 N CA 0.848 53.781 53.050 -0.195 0.000 0.784 178 N CB -1.667 36.755 38.487 -0.108 0.000 0.905 178 N HN 0.532 nan 8.380 nan 0.000 0.552 179 N N -0.786 117.705 118.700 -0.348 0.000 2.780 179 N HA -0.237 4.493 4.740 -0.017 0.000 0.248 179 N C -0.768 174.597 175.510 -0.242 0.000 1.102 179 N CA 1.095 53.978 53.050 -0.279 0.000 0.697 179 N CB -1.721 36.716 38.487 -0.083 0.000 1.028 179 N HN 0.601 nan 8.380 nan 0.000 0.554 180 F N -1.158 118.548 119.950 -0.406 0.000 2.738 180 F HA -0.249 4.268 4.527 -0.017 0.000 0.232 180 F C 0.700 176.271 175.800 -0.381 0.000 1.025 180 F CA 0.536 58.057 58.000 -0.799 0.000 0.895 180 F CB -1.071 37.365 39.000 -0.939 0.000 0.839 180 F HN 0.088 nan 8.300 nan 0.000 0.850 181 D N 2.289 122.663 120.400 -0.044 0.000 2.368 181 D HA 0.003 4.633 4.640 -0.017 0.000 0.268 181 D C 1.282 177.777 176.300 0.325 0.000 1.298 181 D CA 0.271 54.341 54.000 0.117 0.000 0.938 181 D CB 0.628 41.466 40.800 0.062 0.000 1.101 181 D HN 0.419 nan 8.370 nan 0.000 0.509 182 E N 2.945 123.337 120.200 0.319 0.000 2.515 182 E HA -0.137 4.203 4.350 -0.017 0.000 0.201 182 E C 0.628 177.321 176.600 0.155 0.000 1.071 182 E CA 0.248 56.828 56.400 0.301 0.000 0.880 182 E CB 0.096 29.925 29.700 0.216 0.000 0.828 182 E HN 0.398 nan 8.360 nan 0.000 0.540 183 R N 2.145 122.724 120.500 0.131 0.000 2.298 183 R HA 0.142 4.472 4.340 -0.017 0.000 0.310 183 R C -2.444 173.898 176.300 0.071 0.000 1.068 183 R CA -1.960 54.188 56.100 0.080 0.000 0.957 183 R CB 0.582 30.919 30.300 0.063 0.000 1.003 183 R HN -0.219 nan 8.270 nan 0.000 0.454 184 P HA -0.118 nan 4.420 nan 0.000 0.267 184 P C -0.497 176.824 177.300 0.035 0.000 1.195 184 P CA 0.431 63.550 63.100 0.032 0.000 0.773 184 P CB 0.377 32.090 31.700 0.022 0.000 0.837 185 I N 0.951 121.540 120.570 0.033 0.000 2.576 185 I HA 0.039 4.199 4.170 -0.017 0.000 0.288 185 I C 0.095 176.226 176.117 0.024 0.000 1.126 185 I CA 1.095 62.412 61.300 0.029 0.000 1.362 185 I CB -0.620 37.400 38.000 0.034 0.000 1.419 185 I HN 0.150 nan 8.210 nan 0.000 0.533 186 S N 4.377 120.088 115.700 0.019 0.000 2.479 186 S HA 0.166 4.626 4.470 -0.017 0.000 0.169 186 S C 0.190 174.797 174.600 0.012 0.000 1.181 186 S CA -0.708 57.502 58.200 0.017 0.000 1.169 186 S CB 1.174 64.385 63.200 0.018 0.000 1.384 186 S HN 0.502 nan 8.310 nan 0.000 0.412 187 V N 0.029 119.948 119.914 0.008 0.000 4.075 187 V HA -0.165 3.945 4.120 -0.017 0.000 0.218 187 V C 0.806 176.900 176.094 -0.001 0.000 0.527 187 V CA 1.031 63.332 62.300 0.002 0.000 0.911 187 V CB -2.131 29.694 31.823 0.002 0.000 0.963 187 V HN 1.477 nan 8.190 nan 0.000 1.147 188 G N -2.474 106.327 108.800 0.001 0.000 2.326 188 G HA2 0.690 4.640 3.960 -0.017 0.000 0.299 188 G HA3 0.690 4.640 3.960 -0.017 0.000 0.299 188 G C -0.179 174.729 174.900 0.013 0.000 1.643 188 G CA 0.500 45.601 45.100 0.001 0.000 0.916 188 G HN 2.383 nan 8.290 nan 0.000 0.700 189 G N 0.528 109.337 108.800 0.015 0.000 2.381 189 G HA2 0.312 4.262 3.960 -0.017 0.000 0.672 189 G HA3 0.312 4.262 3.960 -0.017 0.000 0.672 189 G C -0.047 174.883 174.900 0.050 0.000 1.324 189 G CA 0.299 45.422 45.100 0.038 0.000 0.975 189 G HN 1.169 nan 8.290 nan 0.000 0.593 190 N N -0.751 118.012 118.700 0.105 0.000 2.129 190 N HA 0.033 4.763 4.740 -0.017 0.000 0.222 190 N C 0.488 176.129 175.510 0.219 0.000 1.303 190 N CA -0.209 52.932 53.050 0.152 0.000 0.897 190 N CB 1.084 39.662 38.487 0.152 0.000 1.093 190 N HN 0.582 nan 8.380 nan 0.000 0.501 191 K N 1.327 121.822 120.400 0.157 0.000 2.298 191 K HA 0.222 4.532 4.320 -0.017 0.000 0.280 191 K C 0.641 177.215 176.600 -0.042 0.000 1.032 191 K CA 0.073 56.335 56.287 -0.041 0.000 0.958 191 K CB 0.875 33.332 32.500 -0.072 0.000 0.978 191 K HN -0.041 nan 8.250 nan 0.000 0.472 192 M N 1.662 121.204 119.600 -0.097 0.000 2.470 192 M HA 0.217 4.687 4.480 -0.017 0.000 0.262 192 M C 0.665 176.923 176.300 -0.070 0.000 1.211 192 M CA 0.029 55.304 55.300 -0.042 0.000 1.125 192 M CB 1.387 33.992 32.600 0.008 0.000 1.480 192 M HN 0.838 nan 8.290 nan 0.000 0.541 193 G N 0.481 109.207 108.800 -0.123 0.000 2.315 193 G HA2 0.379 4.329 3.960 -0.017 0.000 0.294 193 G HA3 0.379 4.329 3.960 -0.017 0.000 0.294 193 G C -1.974 172.845 174.900 -0.136 0.000 1.300 193 G CA -0.828 44.208 45.100 -0.107 0.000 0.843 193 G HN 0.178 nan 8.290 nan 0.000 0.527 194 E N -1.309 118.833 120.200 -0.096 0.000 2.367 194 E HA 0.701 5.041 4.350 -0.017 0.000 0.273 194 E C -0.170 176.387 176.600 -0.072 0.000 0.903 194 E CA -0.391 55.961 56.400 -0.081 0.000 0.764 194 E CB 2.748 32.417 29.700 -0.052 0.000 1.252 194 E HN 1.705 nan 8.360 nan 0.000 0.446 195 G N -0.737 108.020 108.800 -0.072 0.000 2.345 195 G HA2 0.350 4.300 3.960 -0.017 0.000 0.310 195 G HA3 0.350 4.300 3.960 -0.017 0.000 0.310 195 G C 0.273 175.074 174.900 -0.165 0.000 1.476 195 G CA 0.114 45.143 45.100 -0.118 0.000 0.978 195 G HN 1.059 nan 8.290 nan 0.000 0.656 196 G N -0.517 108.095 108.800 -0.314 0.000 2.225 196 G HA2 0.075 4.025 3.960 -0.017 0.000 0.267 196 G HA3 0.075 4.025 3.960 -0.017 0.000 0.267 196 G C 0.721 175.432 174.900 -0.315 0.000 1.024 196 G CA 0.940 45.788 45.100 -0.421 0.000 0.784 196 G HN 2.314 nan 8.290 nan 0.000 0.507 197 F N -2.919 117.041 119.950 0.017 0.000 3.028 197 F HA 0.050 4.567 4.527 -0.016 0.000 0.306 197 F C 1.078 176.898 175.800 0.035 0.000 0.896 197 F CA 1.093 59.109 58.000 0.027 0.000 1.184 197 F CB -1.554 37.468 39.000 0.038 0.000 1.213 197 F HN 1.656 nan 8.300 nan 0.000 0.629 198 G N -1.497 107.387 108.800 0.140 0.000 2.340 198 G HA2 0.510 4.460 3.960 -0.017 0.000 0.298 198 G HA3 0.510 4.460 3.960 -0.017 0.000 0.298 198 G C -1.472 173.444 174.900 0.026 0.000 1.498 198 G CA -0.305 44.854 45.100 0.098 0.000 0.847 198 G HN 0.734 nan 8.290 nan 0.000 0.594 199 V N 0.270 120.182 119.914 -0.003 0.000 2.607 199 V HA 0.707 4.817 4.120 -0.017 0.000 0.289 199 V C -0.017 175.948 176.094 -0.214 0.000 1.053 199 V CA -0.372 61.835 62.300 -0.155 0.000 0.996 199 V CB 1.275 32.949 31.823 -0.249 0.000 0.995 199 V HN 0.796 nan 8.190 nan 0.000 0.476 200 V N 7.674 127.415 119.914 -0.288 0.000 2.427 200 V HA 0.530 4.640 4.120 -0.017 0.000 0.286 200 V C -0.759 175.146 176.094 -0.316 0.000 1.034 200 V CA -0.327 61.878 62.300 -0.158 0.000 0.893 200 V CB 1.287 33.063 31.823 -0.078 0.000 0.982 200 V HN 0.890 nan 8.190 nan 0.000 0.452 201 Y N 2.231 122.591 120.300 0.101 0.000 2.570 201 Y HA 0.527 5.067 4.550 -0.016 0.000 0.345 201 Y C 0.175 176.105 175.900 0.051 0.000 1.014 201 Y CA -1.058 57.094 58.100 0.088 0.000 1.063 201 Y CB 1.682 40.225 38.460 0.138 0.000 1.272 201 Y HN 0.453 nan 8.280 nan 0.000 0.477 202 K N 0.777 121.283 120.400 0.177 0.000 2.174 202 K HA 0.685 4.995 4.320 -0.017 0.000 0.275 202 K C -0.307 176.287 176.600 -0.010 0.000 1.015 202 K CA -0.247 56.056 56.287 0.027 0.000 0.933 202 K CB 0.638 33.108 32.500 -0.049 0.000 1.025 202 K HN 0.938 nan 8.250 nan 0.000 0.463 203 G N 1.638 110.395 108.800 -0.072 0.000 2.672 203 G HA2 0.336 4.286 3.960 -0.017 0.000 0.292 203 G HA3 0.336 4.286 3.960 -0.017 0.000 0.292 203 G C -2.228 172.656 174.900 -0.026 0.000 1.375 203 G CA -0.458 44.594 45.100 -0.080 0.000 0.890 203 G HN 0.566 nan 8.290 nan 0.000 0.476 204 Y N 1.892 122.091 120.300 -0.169 0.000 2.584 204 Y HA 0.487 5.027 4.550 -0.017 0.000 0.358 204 Y C -0.313 175.517 175.900 -0.117 0.000 1.028 204 Y CA -0.872 57.142 58.100 -0.143 0.000 1.148 204 Y CB 0.917 39.300 38.460 -0.128 0.000 1.126 204 Y HN 0.432 nan 8.280 nan 0.000 0.658 205 V N 6.204 125.947 119.914 -0.286 0.000 2.455 205 V HA 0.350 4.460 4.120 -0.017 0.000 0.273 205 V C 0.353 176.243 176.094 -0.340 0.000 1.045 205 V CA 0.552 62.700 62.300 -0.253 0.000 0.976 205 V CB 0.387 32.114 31.823 -0.160 0.000 0.993 205 V HN 1.017 nan 8.190 nan 0.000 0.475 206 N N 4.821 123.334 118.700 -0.311 0.000 1.370 206 N HA -0.189 4.541 4.740 -0.017 0.000 0.181 206 N C 0.050 175.281 175.510 -0.464 0.000 0.895 206 N CA 1.315 54.187 53.050 -0.296 0.000 1.087 206 N CB -0.899 37.438 38.487 -0.250 0.000 1.439 206 N HN 0.793 nan 8.380 nan 0.000 0.487 207 N N -0.263 118.193 118.700 -0.407 0.000 2.538 207 N HA 0.336 5.066 4.740 -0.017 0.000 0.291 207 N C -1.361 173.902 175.510 -0.412 0.000 1.323 207 N CA -0.005 52.808 53.050 -0.395 0.000 0.934 207 N CB 0.896 39.341 38.487 -0.071 0.000 1.255 207 N HN 0.320 nan 8.380 nan 0.000 0.509 208 T N -0.492 113.619 114.554 -0.737 0.000 2.991 208 T HA 0.252 4.592 4.350 -0.017 0.000 0.303 208 T C -0.159 174.408 174.700 -0.221 0.000 1.015 208 T CA -0.687 61.253 62.100 -0.266 0.000 1.007 208 T CB 1.648 70.427 68.868 -0.148 0.000 1.034 208 T HN -0.088 nan 8.240 nan 0.000 0.446 209 T N 2.988 117.604 114.554 0.105 0.000 2.901 209 T HA 0.500 4.840 4.350 -0.017 0.000 0.301 209 T C 0.679 175.374 174.700 -0.009 0.000 1.012 209 T CA -0.541 61.587 62.100 0.045 0.000 1.135 209 T CB 0.431 69.195 68.868 -0.173 0.000 0.936 209 T HN 0.675 nan 8.240 nan 0.000 0.539 210 V N -0.592 119.282 119.914 -0.065 0.000 3.126 210 V HA 1.017 5.127 4.120 -0.017 0.000 0.314 210 V C -0.625 175.501 176.094 0.053 0.000 1.138 210 V CA -1.662 60.645 62.300 0.012 0.000 1.034 210 V CB 1.721 33.497 31.823 -0.080 0.000 1.075 210 V HN 1.031 nan 8.190 nan 0.000 0.442 211 A N 1.138 124.052 122.820 0.156 0.000 2.331 211 A HA 0.851 5.161 4.320 -0.017 0.000 0.320 211 A C -0.821 176.891 177.584 0.212 0.000 1.138 211 A CA -0.643 51.517 52.037 0.205 0.000 0.790 211 A CB 1.512 20.668 19.000 0.260 0.000 1.206 211 A HN 1.339 nan 8.150 nan 0.000 0.470 212 V N 2.972 123.010 119.914 0.207 0.000 2.378 212 V HA 0.377 4.487 4.120 -0.017 0.000 0.288 212 V C 0.095 176.381 176.094 0.319 0.000 1.016 212 V CA -0.584 61.848 62.300 0.220 0.000 0.840 212 V CB 1.459 33.391 31.823 0.182 0.000 0.994 212 V HN 0.885 nan 8.190 nan 0.000 0.431 213 K N 4.330 124.913 120.400 0.304 0.000 2.263 213 K HA 0.441 4.751 4.320 -0.017 0.000 0.272 213 K C -0.344 176.395 176.600 0.232 0.000 1.033 213 K CA -0.648 55.803 56.287 0.274 0.000 0.884 213 K CB 0.848 33.542 32.500 0.324 0.000 1.107 213 K HN 0.597 nan 8.250 nan 0.000 0.460 214 K N 5.399 125.919 120.400 0.200 0.000 2.262 214 K HA 0.244 4.554 4.320 -0.017 0.000 0.282 214 K C -0.477 176.186 176.600 0.105 0.000 1.066 214 K CA -0.459 55.880 56.287 0.087 0.000 0.901 214 K CB 0.580 33.030 32.500 -0.085 0.000 1.089 214 K HN 0.537 nan 8.250 nan 0.000 0.476 226 L N 1.714 122.915 121.223 -0.036 0.000 2.650 226 L HA 0.151 4.481 4.340 -0.017 0.000 0.235 226 L C 1.855 178.752 176.870 0.044 0.000 1.149 226 L CA 1.077 55.914 54.840 -0.005 0.000 0.887 226 L CB 0.046 42.094 42.059 -0.018 0.000 1.021 226 L HN -0.000 nan 8.230 nan 0.000 0.441 227 K N -1.123 119.292 120.400 0.025 0.000 2.314 227 K HA -0.060 4.250 4.320 -0.017 0.000 0.198 227 K C 2.034 178.707 176.600 0.123 0.000 1.045 227 K CA 0.651 56.974 56.287 0.059 0.000 0.988 227 K CB 0.269 32.767 32.500 -0.004 0.000 0.783 227 K HN 0.092 nan 8.250 nan 0.000 0.484 228 Q N 0.361 120.208 119.800 0.079 0.000 2.083 228 Q HA -0.078 4.252 4.340 -0.017 0.000 0.198 228 Q C 1.680 177.741 176.000 0.102 0.000 0.969 228 Q CA 1.743 57.590 55.803 0.074 0.000 0.838 228 Q CB 0.168 28.931 28.738 0.041 0.000 0.900 228 Q HN 0.372 nan 8.270 nan 0.000 0.436 229 Q N -1.312 118.563 119.800 0.124 0.000 2.245 229 Q HA -0.027 4.303 4.340 -0.017 0.000 0.201 229 Q C 1.531 177.642 176.000 0.185 0.000 0.955 229 Q CA 0.936 56.833 55.803 0.158 0.000 0.870 229 Q CB -0.151 28.704 28.738 0.195 0.000 0.945 229 Q HN 0.365 nan 8.270 nan 0.000 0.461 230 F N 1.558 121.548 119.950 0.067 0.000 2.186 230 F HA -0.189 4.328 4.527 -0.017 0.000 0.299 230 F C 1.344 177.170 175.800 0.044 0.000 1.090 230 F CA 1.317 59.353 58.000 0.060 0.000 1.307 230 F CB 0.209 39.227 39.000 0.029 0.000 1.019 230 F HN 0.007 nan 8.300 nan 0.000 0.489 231 D N -0.466 119.998 120.400 0.106 0.000 2.213 231 D HA -0.111 4.519 4.640 -0.017 0.000 0.205 231 D C 2.004 178.293 176.300 -0.018 0.000 0.961 231 D CA 0.706 54.712 54.000 0.009 0.000 0.853 231 D CB -0.130 40.716 40.800 0.077 0.000 0.967 231 D HN 0.354 nan 8.370 nan 0.000 0.496 232 Q N 1.509 121.322 119.800 0.022 0.000 1.965 232 Q HA -0.149 4.181 4.340 -0.017 0.000 0.200 232 Q C 1.933 177.942 176.000 0.015 0.000 0.981 232 Q CA 1.678 57.499 55.803 0.031 0.000 0.834 232 Q CB -0.234 28.541 28.738 0.061 0.000 0.900 232 Q HN 0.194 nan 8.270 nan 0.000 0.426 233 E N -0.419 119.790 120.200 0.015 0.000 2.187 233 E HA -0.228 4.112 4.350 -0.017 0.000 0.199 233 E C 1.799 178.391 176.600 -0.013 0.000 1.004 233 E CA 1.555 57.964 56.400 0.014 0.000 0.813 233 E CB -0.228 29.484 29.700 0.020 0.000 0.736 233 E HN 0.537 nan 8.360 nan 0.000 0.468 234 I N 0.187 120.709 120.570 -0.080 0.000 2.193 234 I HA -0.242 3.918 4.170 -0.017 0.000 0.240 234 I C 2.468 178.545 176.117 -0.066 0.000 1.084 234 I CA 1.108 62.370 61.300 -0.065 0.000 1.365 234 I CB -0.227 37.706 38.000 -0.112 0.000 1.064 234 I HN 0.056 nan 8.210 nan 0.000 0.410 235 K N 0.503 120.873 120.400 -0.050 0.000 2.026 235 K HA -0.147 4.163 4.320 -0.017 0.000 0.208 235 K C 2.063 178.664 176.600 0.001 0.000 1.048 235 K CA 1.346 57.613 56.287 -0.034 0.000 0.929 235 K CB -0.261 32.234 32.500 -0.007 0.000 0.713 235 K HN 0.103 nan 8.250 nan 0.000 0.439 236 V N 1.619 121.548 119.914 0.025 0.000 2.252 236 V HA -0.309 3.801 4.120 -0.017 0.000 0.249 236 V C 2.305 178.444 176.094 0.076 0.000 1.056 236 V CA 1.724 64.047 62.300 0.037 0.000 1.022 236 V CB -0.373 31.459 31.823 0.015 0.000 0.641 236 V HN 0.388 nan 8.190 nan 0.000 0.445 237 M N -0.536 119.119 119.600 0.092 0.000 2.319 237 M HA 0.003 4.473 4.480 -0.017 0.000 0.265 237 M C 2.375 178.722 176.300 0.078 0.000 1.068 237 M CA 1.711 57.094 55.300 0.138 0.000 1.118 237 M CB -1.279 31.408 32.600 0.145 0.000 1.395 237 M HN 0.417 nan 8.290 nan 0.000 0.435 238 A N 1.129 123.939 122.820 -0.015 0.000 1.933 238 A HA -0.156 4.154 4.320 -0.017 0.000 0.218 238 A C 2.327 179.915 177.584 0.007 0.000 1.175 238 A CA 1.455 53.439 52.037 -0.088 0.000 0.628 238 A CB -0.339 18.544 19.000 -0.195 0.000 0.814 238 A HN 0.430 nan 8.150 nan 0.000 0.444 239 K N -1.013 119.424 120.400 0.061 0.000 2.098 239 K HA 0.013 4.323 4.320 -0.017 0.000 0.203 239 K C 0.460 177.197 176.600 0.227 0.000 1.051 239 K CA 0.758 57.119 56.287 0.123 0.000 0.957 239 K CB -0.277 32.300 32.500 0.127 0.000 0.738 239 K HN 0.404 nan 8.250 nan 0.000 0.447 240 C N 3.469 122.920 119.300 0.252 0.000 2.861 240 C HA 0.208 4.658 4.460 -0.017 0.000 0.542 240 C C 0.045 175.150 174.990 0.193 0.000 1.074 240 C CA -0.545 58.703 59.018 0.383 0.000 1.232 240 C CB -1.897 26.027 27.740 0.308 0.000 1.433 240 C HN 0.295 nan 8.230 nan 0.000 0.606 241 Q N 1.818 121.670 119.800 0.087 0.000 2.314 241 Q HA 0.459 4.789 4.340 -0.017 0.000 0.259 241 Q C -0.155 175.689 176.000 -0.260 0.000 0.951 241 Q CA 0.094 55.879 55.803 -0.031 0.000 0.909 241 Q CB 1.690 30.437 28.738 0.014 0.000 1.236 241 Q HN 0.753 nan 8.270 nan 0.000 0.444 242 H N 1.446 120.273 119.070 -0.405 0.000 3.068 242 H HA 0.047 4.593 4.556 -0.017 0.000 0.342 242 H C -0.112 175.062 175.328 -0.256 0.000 1.284 242 H CA -0.325 55.399 56.048 -0.540 0.000 1.181 242 H CB 1.964 31.079 29.762 -1.077 0.000 1.898 242 H HN 0.750 nan 8.280 nan 0.000 0.540 243 E N 2.155 121.918 120.200 -0.730 0.000 2.267 243 E HA -0.150 4.190 4.350 -0.017 0.000 0.197 243 E C -0.220 176.281 176.600 -0.165 0.000 0.998 243 E CA 1.099 57.255 56.400 -0.405 0.000 0.830 243 E CB 0.198 29.625 29.700 -0.454 0.000 0.751 243 E HN 0.483 nan 8.360 nan 0.000 0.491 244 N N -0.511 118.215 118.700 0.045 0.000 2.338 244 N HA 0.231 4.961 4.740 -0.017 0.000 0.251 244 N C -1.005 174.602 175.510 0.161 0.000 1.199 244 N CA -0.094 53.037 53.050 0.136 0.000 0.879 244 N CB 0.889 39.476 38.487 0.167 0.000 1.159 244 N HN -0.081 nan 8.380 nan 0.000 0.514 245 L N 0.294 121.609 121.223 0.153 0.000 2.408 245 L HA 0.485 4.815 4.340 -0.017 0.000 0.268 245 L C -0.157 176.798 176.870 0.142 0.000 0.986 245 L CA -1.234 53.738 54.840 0.221 0.000 0.820 245 L CB 2.213 44.449 42.059 0.294 0.000 1.303 245 L HN -0.134 nan 8.230 nan 0.000 0.411 246 V N 2.891 122.870 119.914 0.109 0.000 2.617 246 V HA -0.033 4.077 4.120 -0.017 0.000 0.304 246 V C 0.431 176.596 176.094 0.119 0.000 1.040 246 V CA 0.322 62.648 62.300 0.044 0.000 1.149 246 V CB 1.049 32.820 31.823 -0.086 0.000 0.914 246 V HN 0.835 nan 8.190 nan 0.000 0.487 247 E N 5.184 125.463 120.200 0.131 0.000 2.229 247 E HA 0.238 4.578 4.350 -0.017 0.000 0.283 247 E C -0.704 176.028 176.600 0.220 0.000 1.030 247 E CA -0.863 55.630 56.400 0.155 0.000 0.836 247 E CB 1.341 31.103 29.700 0.103 0.000 1.068 247 E HN 0.667 nan 8.360 nan 0.000 0.401 248 L N 5.771 127.114 121.223 0.199 0.000 2.361 248 L HA 0.083 4.413 4.340 -0.017 0.000 0.278 248 L C 0.473 177.406 176.870 0.106 0.000 1.113 248 L CA 0.497 55.382 54.840 0.076 0.000 0.849 248 L CB 0.622 42.740 42.059 0.098 0.000 1.155 248 L HN 0.784 nan 8.230 nan 0.000 0.452 249 L N 4.558 125.758 121.223 -0.037 0.000 2.307 249 L HA 0.399 4.729 4.340 -0.017 0.000 0.211 249 L C 1.016 177.632 176.870 -0.422 0.000 1.099 249 L CA 0.534 55.335 54.840 -0.065 0.000 0.816 249 L CB -0.290 41.794 42.059 0.043 0.000 0.952 249 L HN 0.859 nan 8.230 nan 0.000 0.455 250 G N -0.813 107.632 108.800 -0.591 0.000 2.315 250 G HA2 0.335 4.285 3.960 -0.017 0.000 0.294 250 G HA3 0.335 4.285 3.960 -0.017 0.000 0.294 250 G C -1.814 172.925 174.900 -0.268 0.000 1.300 250 G CA -0.350 44.230 45.100 -0.867 0.000 0.843 250 G HN -0.094 nan 8.290 nan 0.000 0.527 251 F N -2.159 117.824 119.950 0.055 0.000 2.869 251 F HA 0.932 5.449 4.527 -0.017 0.000 0.325 251 F C -0.338 175.694 175.800 0.386 0.000 1.184 251 F CA -1.921 56.213 58.000 0.222 0.000 0.951 251 F CB 1.635 40.771 39.000 0.226 0.000 1.421 251 F HN 0.953 nan 8.300 nan 0.000 0.501 252 S N -0.251 115.987 115.700 0.897 0.000 2.536 252 S HA 0.425 4.885 4.470 -0.017 0.000 0.246 252 S C -0.245 174.533 174.600 0.298 0.000 1.077 252 S CA 0.049 58.605 58.200 0.595 0.000 1.091 252 S CB 0.437 63.885 63.200 0.414 0.000 1.148 252 S HN 1.116 nan 8.310 nan 0.000 0.447 253 S N 1.916 117.706 115.700 0.150 0.000 2.497 253 S HA 0.142 4.602 4.470 -0.017 0.000 0.218 253 S C 0.457 175.022 174.600 -0.057 0.000 1.023 253 S CA -0.092 58.006 58.200 -0.170 0.000 0.913 253 S CB -0.183 62.867 63.200 -0.249 0.000 0.800 253 S HN 0.715 nan 8.310 nan 0.000 0.505 254 D N 2.573 123.019 120.400 0.076 0.000 2.570 254 D HA 0.369 5.000 4.640 -0.017 0.000 0.243 254 D C 0.899 177.223 176.300 0.040 0.000 1.171 254 D CA 2.175 56.228 54.000 0.089 0.000 0.879 254 D CB -0.185 40.723 40.800 0.179 0.000 1.143 254 D HN 0.579 nan 8.370 nan 0.000 0.511 255 G N 4.634 113.388 108.800 -0.078 0.000 2.418 255 G HA2 -0.222 3.728 3.960 -0.017 0.000 0.206 255 G HA3 -0.222 3.728 3.960 -0.017 0.000 0.206 255 G C 0.629 175.232 174.900 -0.494 0.000 1.202 255 G CA 0.174 45.102 45.100 -0.287 0.000 1.061 255 G HN 0.484 nan 8.290 nan 0.000 0.563 256 D N 0.817 120.558 120.400 -1.100 0.000 2.084 256 D HA 0.054 4.684 4.640 -0.017 0.000 0.199 256 D C 0.384 176.326 176.300 -0.596 0.000 0.981 256 D CA 1.447 54.858 54.000 -0.982 0.000 0.841 256 D CB -0.018 39.942 40.800 -1.401 0.000 0.997 256 D HN 0.437 nan 8.370 nan 0.000 0.454 257 D N 0.026 120.117 120.400 -0.514 0.000 2.340 257 D HA 0.359 4.989 4.640 -0.017 0.000 0.243 257 D C -0.069 176.206 176.300 -0.041 0.000 0.988 257 D CA -0.511 53.406 54.000 -0.138 0.000 0.959 257 D CB 2.292 43.082 40.800 -0.016 0.000 1.226 257 D HN -0.085 nan 8.370 nan 0.000 0.509 258 L N 1.085 122.244 121.223 -0.108 0.000 2.290 258 L HA 0.298 4.628 4.340 -0.017 0.000 0.284 258 L C -0.357 176.567 176.870 0.090 0.000 1.078 258 L CA -0.346 54.374 54.840 -0.199 0.000 0.815 258 L CB 0.745 42.517 42.059 -0.478 0.000 1.162 258 L HN 0.218 nan 8.230 nan 0.000 0.435 259 C N 4.615 124.069 119.300 0.257 0.000 2.455 259 C HA 0.619 5.070 4.460 -0.017 0.000 0.320 259 C C 0.028 175.274 174.990 0.426 0.000 1.226 259 C CA -0.889 58.319 59.018 0.317 0.000 1.569 259 C CB 1.437 29.308 27.740 0.218 0.000 2.200 259 C HN 0.607 nan 8.230 nan 0.000 0.491 260 L N 2.860 124.232 121.223 0.248 0.000 2.329 260 L HA 0.743 5.073 4.340 -0.017 0.000 0.279 260 L C -0.656 176.105 176.870 -0.181 0.000 1.014 260 L CA -0.522 54.320 54.840 0.003 0.000 0.814 260 L CB 1.538 43.529 42.059 -0.113 0.000 1.257 260 L HN 0.362 nan 8.230 nan 0.000 0.424 261 V N 2.971 122.686 119.914 -0.331 0.000 2.448 261 V HA 0.448 4.558 4.120 -0.017 0.000 0.295 261 V C -0.833 175.024 176.094 -0.396 0.000 1.025 261 V CA -0.602 61.523 62.300 -0.292 0.000 0.859 261 V CB 1.371 32.969 31.823 -0.375 0.000 0.988 261 V HN 0.443 nan 8.190 nan 0.000 0.431 262 Y N 2.001 122.303 120.300 0.004 0.000 2.587 262 Y HA 0.583 5.123 4.550 -0.016 0.000 0.337 262 Y C 0.358 176.281 175.900 0.038 0.000 1.065 262 Y CA -1.277 56.837 58.100 0.023 0.000 1.126 262 Y CB 1.446 39.911 38.460 0.009 0.000 1.279 262 Y HN 0.331 nan 8.280 nan 0.000 0.489 263 V N 2.114 122.159 119.914 0.218 0.000 2.617 263 V HA -0.202 3.908 4.120 -0.017 0.000 0.304 263 V C -0.312 175.890 176.094 0.180 0.000 1.040 263 V CA 0.068 62.465 62.300 0.163 0.000 1.149 263 V CB -0.480 31.409 31.823 0.110 0.000 0.914 263 V HN 0.669 nan 8.190 nan 0.000 0.487 264 Y N 6.279 126.604 120.300 0.042 0.000 2.377 264 Y HA 0.338 4.878 4.550 -0.016 0.000 0.330 264 Y C 0.293 176.186 175.900 -0.012 0.000 1.108 264 Y CA -0.649 57.462 58.100 0.019 0.000 1.308 264 Y CB 0.759 39.234 38.460 0.025 0.000 1.216 264 Y HN 0.482 nan 8.280 nan 0.000 0.518 265 M N 9.388 128.618 119.600 -0.617 0.000 2.055 265 M HA 0.236 4.706 4.480 -0.017 0.000 0.346 265 M C -2.106 173.664 176.300 -0.884 0.000 1.074 265 M CA -2.736 52.231 55.300 -0.555 0.000 1.009 265 M CB 0.714 33.115 32.600 -0.331 0.000 1.423 265 M HN 0.503 nan 8.290 nan 0.000 0.410 266 P HA -0.029 nan 4.420 nan 0.000 0.223 266 P C 0.654 177.724 177.300 -0.383 0.000 1.151 266 P CA 1.081 63.813 63.100 -0.613 0.000 0.787 266 P CB 0.337 31.901 31.700 -0.227 0.000 0.788 267 N N -0.523 117.916 118.700 -0.435 0.000 2.314 267 N HA 0.103 4.833 4.740 -0.017 0.000 0.200 267 N C 1.213 176.571 175.510 -0.254 0.000 1.135 267 N CA 0.868 53.677 53.050 -0.402 0.000 0.835 267 N CB 0.039 38.024 38.487 -0.837 0.000 0.989 267 N HN 0.082 nan 8.380 nan 0.000 0.478 268 G N 1.091 109.744 108.800 -0.245 0.000 2.564 268 G HA2 -0.312 3.638 3.960 -0.017 0.000 0.273 268 G HA3 -0.312 3.638 3.960 -0.017 0.000 0.273 268 G C -0.025 174.803 174.900 -0.120 0.000 1.242 268 G CA 0.205 45.213 45.100 -0.153 0.000 0.951 268 G HN 0.486 nan 8.290 nan 0.000 0.564 269 S N -0.638 115.019 115.700 -0.071 0.000 2.646 269 S HA 0.559 5.019 4.470 -0.017 0.000 0.276 269 S C 1.407 175.998 174.600 -0.016 0.000 1.222 269 S CA 0.275 58.444 58.200 -0.051 0.000 1.014 269 S CB 1.786 64.959 63.200 -0.046 0.000 0.991 269 S HN 1.861 nan 8.310 nan 0.000 0.533 270 L N 1.934 123.155 121.223 -0.004 0.000 2.043 270 L HA -0.036 4.295 4.340 -0.017 0.000 0.212 270 L C 2.127 179.018 176.870 0.035 0.000 1.075 270 L CA 1.848 56.704 54.840 0.026 0.000 0.752 270 L CB -1.219 40.853 42.059 0.023 0.000 0.891 270 L HN 0.883 nan 8.230 nan 0.000 0.432 271 L N -0.499 120.740 121.223 0.026 0.000 2.012 271 L HA -0.230 4.100 4.340 -0.017 0.000 0.210 271 L C 2.076 178.970 176.870 0.040 0.000 1.073 271 L CA 2.068 56.933 54.840 0.042 0.000 0.748 271 L CB -0.871 41.214 42.059 0.043 0.000 0.891 271 L HN 0.322 nan 8.230 nan 0.000 0.431 272 D N -0.811 119.605 120.400 0.027 0.000 2.117 272 D HA -0.144 4.486 4.640 -0.017 0.000 0.197 272 D C 2.274 178.601 176.300 0.044 0.000 0.987 272 D CA 0.804 54.821 54.000 0.029 0.000 0.829 272 D CB -0.149 40.659 40.800 0.014 0.000 0.961 272 D HN 0.203 nan 8.370 nan 0.000 0.460 273 R N 0.338 120.872 120.500 0.056 0.000 2.090 273 R HA 0.059 4.389 4.340 -0.017 0.000 0.228 273 R C 2.508 178.851 176.300 0.072 0.000 1.110 273 R CA 0.237 56.387 56.100 0.084 0.000 0.973 273 R CB -0.958 29.422 30.300 0.133 0.000 0.869 273 R HN 0.304 nan 8.270 nan 0.000 0.440 274 L N 0.797 122.057 121.223 0.063 0.000 2.131 274 L HA -0.113 4.217 4.340 -0.017 0.000 0.210 274 L C 2.082 178.984 176.870 0.054 0.000 1.092 274 L CA 1.616 56.492 54.840 0.059 0.000 0.759 274 L CB -0.471 41.623 42.059 0.058 0.000 0.903 274 L HN 0.193 nan 8.230 nan 0.000 0.435 275 S N -2.107 113.624 115.700 0.051 0.000 2.593 275 S HA -0.043 4.417 4.470 -0.017 0.000 0.217 275 S C 1.110 175.736 174.600 0.044 0.000 0.966 275 S CA 0.103 58.330 58.200 0.046 0.000 0.914 275 S CB -0.510 62.717 63.200 0.045 0.000 0.776 275 S HN 0.470 nan 8.310 nan 0.000 0.523 276 C N 0.801 120.130 119.300 0.048 0.000 4.365 276 C HA -0.135 4.315 4.460 -0.017 0.000 0.299 276 C C 0.390 175.406 174.990 0.043 0.000 1.409 276 C CA -0.096 58.950 59.018 0.047 0.000 2.007 276 C CB -3.194 24.571 27.740 0.041 0.000 1.264 276 C HN 0.823 nan 8.230 nan 0.000 0.777 277 L N 1.898 123.146 121.223 0.041 0.000 2.485 277 L HA 0.309 4.639 4.340 -0.017 0.000 0.275 277 L C 1.075 177.966 176.870 0.035 0.000 1.207 277 L CA 1.503 56.364 54.840 0.035 0.000 0.855 277 L CB 0.190 42.268 42.059 0.032 0.000 1.114 277 L HN 0.482 nan 8.230 nan 0.000 0.485 278 D N 3.305 123.723 120.400 0.031 0.000 3.012 278 D HA -0.218 4.412 4.640 -0.017 0.000 0.222 278 D C 0.955 177.274 176.300 0.031 0.000 1.167 278 D CA 1.294 55.312 54.000 0.029 0.000 0.854 278 D CB -1.525 39.292 40.800 0.029 0.000 1.107 278 D HN 1.299 nan 8.370 nan 0.000 0.421 279 G N -0.898 107.921 108.800 0.033 0.000 2.141 279 G HA2 -0.259 3.691 3.960 -0.017 0.000 0.231 279 G HA3 -0.259 3.691 3.960 -0.017 0.000 0.231 279 G C 0.426 175.349 174.900 0.039 0.000 0.984 279 G CA 0.829 45.948 45.100 0.032 0.000 0.660 279 G HN 1.001 nan 8.290 nan 0.000 0.525 280 T N 0.478 115.061 114.554 0.049 0.000 2.919 280 T HA 0.574 4.914 4.350 -0.017 0.000 0.302 280 T C -1.558 173.175 174.700 0.054 0.000 1.031 280 T CA -0.791 61.347 62.100 0.064 0.000 1.127 280 T CB 1.967 70.888 68.868 0.090 0.000 0.952 280 T HN 0.251 nan 8.240 nan 0.000 0.540 281 P HA 0.299 nan 4.420 nan 0.000 0.271 281 P C -2.618 174.698 177.300 0.026 0.000 1.218 281 P CA -1.527 61.591 63.100 0.030 0.000 0.780 281 P CB -0.696 31.015 31.700 0.018 0.000 0.901 282 P HA 0.091 nan 4.420 nan 0.000 0.266 282 P C -0.073 177.231 177.300 0.006 0.000 1.195 282 P CA 0.288 63.404 63.100 0.026 0.000 0.768 282 P CB 0.241 31.959 31.700 0.029 0.000 0.838 283 L N 1.779 123.007 121.223 0.008 0.000 2.416 283 L HA 0.114 4.444 4.340 -0.017 0.000 0.272 283 L C 1.220 178.097 176.870 0.011 0.000 1.161 283 L CA -0.164 54.657 54.840 -0.031 0.000 0.845 283 L CB 0.125 42.170 42.059 -0.022 0.000 1.119 283 L HN 0.476 nan 8.230 nan 0.000 0.464 284 S N 2.440 118.135 115.700 -0.008 0.000 2.593 284 S HA -0.019 4.441 4.470 -0.017 0.000 0.269 284 S C 0.912 175.588 174.600 0.127 0.000 1.334 284 S CA -0.664 57.579 58.200 0.073 0.000 1.015 284 S CB 0.692 63.931 63.200 0.064 0.000 0.912 284 S HN 0.868 nan 8.310 nan 0.000 0.541 285 W N 2.450 123.758 121.300 0.014 0.000 2.342 285 W HA -0.236 4.419 4.660 -0.009 0.000 0.297 285 W C 2.094 178.626 176.519 0.023 0.000 1.213 285 W CA 1.977 59.332 57.345 0.015 0.000 1.251 285 W CB -0.589 28.885 29.460 0.023 0.000 1.136 285 W HN 1.039 nan 8.180 nan 0.000 0.526 286 H N 0.522 119.549 119.070 -0.072 0.000 2.265 286 H HA -0.277 4.269 4.556 -0.017 0.000 0.295 286 H C 2.213 177.407 175.328 -0.224 0.000 1.084 286 H CA 2.480 58.426 56.048 -0.170 0.000 1.261 286 H CB -0.471 29.256 29.762 -0.058 0.000 1.360 286 H HN 0.104 nan 8.280 nan 0.000 0.487 287 M N 1.161 120.609 119.600 -0.253 0.000 2.108 287 M HA -0.145 4.325 4.480 -0.017 0.000 0.261 287 M C 2.550 178.674 176.300 -0.295 0.000 1.066 287 M CA 1.469 56.601 55.300 -0.281 0.000 1.107 287 M CB -0.399 32.073 32.600 -0.213 0.000 1.356 287 M HN 0.187 nan 8.290 nan 0.000 0.406 288 R N -1.501 118.819 120.500 -0.300 0.000 2.091 288 R HA -0.191 4.139 4.340 -0.017 0.000 0.238 288 R C 2.324 178.360 176.300 -0.440 0.000 1.136 288 R CA 1.745 57.653 56.100 -0.320 0.000 0.959 288 R CB -1.070 29.047 30.300 -0.305 0.000 0.856 288 R HN 0.437 nan 8.270 nan 0.000 0.437 289 C N 0.741 119.646 119.300 -0.658 0.000 2.453 289 C HA -0.052 4.398 4.460 -0.017 0.000 0.277 289 C C 2.389 177.178 174.990 -0.335 0.000 1.262 289 C CA 0.612 59.287 59.018 -0.572 0.000 1.718 289 C CB -0.532 26.815 27.740 -0.654 0.000 2.031 289 C HN 0.465 nan 8.230 nan 0.000 0.480 290 K N 0.758 120.948 120.400 -0.349 0.000 2.057 290 K HA -0.071 4.239 4.320 -0.017 0.000 0.207 290 K C 1.762 178.288 176.600 -0.123 0.000 1.049 290 K CA 1.272 57.425 56.287 -0.223 0.000 0.931 290 K CB -0.333 32.017 32.500 -0.250 0.000 0.714 290 K HN 0.515 nan 8.250 nan 0.000 0.440 291 I N 1.339 121.839 120.570 -0.117 0.000 2.226 291 I HA -0.267 3.893 4.170 -0.017 0.000 0.245 291 I C 2.586 178.705 176.117 0.004 0.000 1.100 291 I CA 1.047 62.325 61.300 -0.037 0.000 1.374 291 I CB -0.391 37.597 38.000 -0.020 0.000 1.057 291 I HN 0.133 nan 8.210 nan 0.000 0.413 292 A N 0.198 123.004 122.820 -0.023 0.000 1.902 292 A HA -0.257 4.054 4.320 -0.017 0.000 0.217 292 A C 2.251 179.934 177.584 0.165 0.000 1.181 292 A CA 1.595 53.688 52.037 0.094 0.000 0.623 292 A CB -0.577 18.402 19.000 -0.034 0.000 0.818 292 A HN 0.458 nan 8.150 nan 0.000 0.443 293 Q N -0.760 119.059 119.800 0.033 0.000 2.046 293 Q HA -0.073 4.257 4.340 -0.017 0.000 0.200 293 Q C 2.278 178.283 176.000 0.008 0.000 0.975 293 Q CA 1.259 57.072 55.803 0.017 0.000 0.836 293 Q CB -0.505 28.218 28.738 -0.025 0.000 0.896 293 Q HN 0.665 nan 8.270 nan 0.000 0.428 294 G N 0.882 109.684 108.800 0.003 0.000 2.446 294 G HA2 -0.294 3.656 3.960 -0.017 0.000 0.217 294 G HA3 -0.294 3.656 3.960 -0.017 0.000 0.217 294 G C 1.524 176.427 174.900 0.004 0.000 1.168 294 G CA 1.000 46.105 45.100 0.009 0.000 0.771 294 G HN 0.431 nan 8.290 nan 0.000 0.551 295 A N 1.228 124.064 122.820 0.027 0.000 1.908 295 A HA 0.162 4.472 4.320 -0.017 0.000 0.218 295 A C 2.846 180.273 177.584 -0.262 0.000 1.181 295 A CA 2.539 54.570 52.037 -0.010 0.000 0.627 295 A CB -0.896 18.231 19.000 0.212 0.000 0.818 295 A HN 0.907 nan 8.150 nan 0.000 0.445 296 A N 0.239 122.865 122.820 -0.323 0.000 1.908 296 A HA -0.220 4.090 4.320 -0.017 0.000 0.218 296 A C 1.896 179.299 177.584 -0.302 0.000 1.181 296 A CA 1.889 53.612 52.037 -0.523 0.000 0.627 296 A CB -0.659 18.180 19.000 -0.269 0.000 0.818 296 A HN 0.563 nan 8.150 nan 0.000 0.445 297 N N 0.188 118.804 118.700 -0.140 0.000 2.166 297 N HA -0.096 4.634 4.740 -0.017 0.000 0.186 297 N C 1.792 177.244 175.510 -0.097 0.000 1.019 297 N CA 1.406 54.425 53.050 -0.052 0.000 0.856 297 N CB -0.789 37.741 38.487 0.071 0.000 0.993 297 N HN 0.487 nan 8.380 nan 0.000 0.426 298 G N 1.173 109.914 108.800 -0.098 0.000 2.402 298 G HA2 -0.132 3.818 3.960 -0.017 0.000 0.216 298 G HA3 -0.132 3.818 3.960 -0.017 0.000 0.216 298 G C 1.623 176.387 174.900 -0.228 0.000 1.162 298 G CA 0.300 45.317 45.100 -0.138 0.000 0.777 298 G HN 0.265 nan 8.290 nan 0.000 0.539 299 I N 0.925 121.300 120.570 -0.325 0.000 2.286 299 I HA -0.179 3.981 4.170 -0.017 0.000 0.248 299 I C 2.574 178.397 176.117 -0.490 0.000 1.115 299 I CA 1.269 62.283 61.300 -0.477 0.000 1.392 299 I CB -0.273 37.350 38.000 -0.627 0.000 1.065 299 I HN 0.179 nan 8.210 nan 0.000 0.418 300 N N 1.350 119.846 118.700 -0.339 0.000 2.069 300 N HA -0.277 4.453 4.740 -0.017 0.000 0.191 300 N C 1.891 177.283 175.510 -0.196 0.000 1.031 300 N CA 1.575 54.486 53.050 -0.232 0.000 0.852 300 N CB -0.374 38.023 38.487 -0.149 0.000 1.018 300 N HN 0.269 nan 8.380 nan 0.000 0.423 301 F N 0.816 120.540 119.950 -0.377 0.000 2.095 301 F HA -0.112 4.405 4.527 -0.017 0.000 0.298 301 F C 1.892 177.540 175.800 -0.254 0.000 1.104 301 F CA 1.329 59.095 58.000 -0.390 0.000 1.232 301 F CB -0.263 38.278 39.000 -0.766 0.000 0.987 301 F HN 0.087 nan 8.300 nan 0.000 0.475 302 L N -0.819 120.326 121.223 -0.130 0.000 2.017 302 L HA -0.273 4.057 4.340 -0.017 0.000 0.208 302 L C 2.531 179.370 176.870 -0.052 0.000 1.073 302 L CA 1.378 56.160 54.840 -0.095 0.000 0.745 302 L CB -0.997 40.991 42.059 -0.117 0.000 0.894 302 L HN 0.169 nan 8.230 nan 0.000 0.432 303 H N -0.334 118.606 119.070 -0.216 0.000 2.395 303 H HA -0.091 4.455 4.556 -0.017 0.000 0.299 303 H C 2.183 177.295 175.328 -0.360 0.000 1.070 303 H CA 0.890 56.808 56.048 -0.216 0.000 1.356 303 H CB -0.101 29.571 29.762 -0.151 0.000 1.401 303 H HN 0.352 nan 8.280 nan 0.000 0.524 304 E N 0.325 120.359 120.200 -0.276 0.000 2.118 304 E HA -0.150 4.190 4.350 -0.017 0.000 0.195 304 E C 0.612 176.823 176.600 -0.648 0.000 0.992 304 E CA 1.188 57.330 56.400 -0.430 0.000 0.804 304 E CB -0.080 29.398 29.700 -0.369 0.000 0.741 304 E HN 0.495 nan 8.360 nan 0.000 0.458 305 N N -0.347 117.978 118.700 -0.625 0.000 2.295 305 N HA 0.076 4.806 4.740 -0.017 0.000 0.221 305 N C -1.116 174.032 175.510 -0.604 0.000 1.129 305 N CA 0.034 52.731 53.050 -0.589 0.000 0.836 305 N CB 0.262 38.409 38.487 -0.567 0.000 1.040 305 N HN 0.168 nan 8.380 nan 0.000 0.494 306 H N -1.413 117.434 119.070 -0.371 0.000 2.756 306 H HA -0.190 4.356 4.556 -0.016 0.000 0.315 306 H C -0.818 174.259 175.328 -0.420 0.000 1.210 306 H CA 0.583 56.425 56.048 -0.342 0.000 1.150 306 H CB -2.066 27.521 29.762 -0.292 0.000 1.463 306 H HN 0.542 nan 8.280 nan 0.000 0.427 307 H N -0.547 118.510 119.070 -0.022 0.000 2.572 307 H HA 0.560 5.106 4.556 -0.017 0.000 0.359 307 H C 0.127 175.477 175.328 0.036 0.000 1.134 307 H CA -0.933 55.107 56.048 -0.013 0.000 1.187 307 H CB 1.534 31.250 29.762 -0.077 0.000 1.597 307 H HN 0.150 nan 8.280 nan 0.000 0.524 308 I N 2.048 122.717 120.570 0.165 0.000 2.355 308 I HA 0.072 4.232 4.170 -0.017 0.000 0.288 308 I C 0.990 177.209 176.117 0.170 0.000 0.999 308 I CA -0.319 61.071 61.300 0.150 0.000 1.163 308 I CB 1.370 39.409 38.000 0.066 0.000 1.316 308 I HN 0.776 nan 8.210 nan 0.000 0.454 309 H N 6.821 125.970 119.070 0.132 0.000 2.267 309 H HA -0.067 4.480 4.556 -0.016 0.000 0.297 309 H C 1.031 176.427 175.328 0.113 0.000 1.080 309 H CA 2.250 58.361 56.048 0.105 0.000 1.278 309 H CB 0.308 30.119 29.762 0.081 0.000 1.365 309 H HN 0.573 nan 8.280 nan 0.000 0.489 310 R N -1.440 119.237 120.500 0.295 0.000 3.653 310 R HA -0.165 4.165 4.340 -0.017 0.000 0.485 310 R C -0.675 175.758 176.300 0.222 0.000 0.840 310 R CA 1.073 57.288 56.100 0.192 0.000 1.409 310 R CB -1.936 28.423 30.300 0.099 0.000 2.089 310 R HN 0.484 nan 8.270 nan 0.000 0.482 311 D N 0.452 121.116 120.400 0.440 0.000 3.256 311 D HA 0.202 4.832 4.640 -0.017 0.000 0.332 311 D C -0.426 175.969 176.300 0.158 0.000 1.327 311 D CA -0.271 53.887 54.000 0.262 0.000 0.735 311 D CB 0.240 41.130 40.800 0.149 0.000 1.280 311 D HN 0.022 nan 8.370 nan 0.000 0.572 312 I N 2.586 123.161 120.570 0.009 0.000 2.505 312 I HA 0.139 4.299 4.170 -0.017 0.000 0.287 312 I C 0.648 176.625 176.117 -0.232 0.000 1.104 312 I CA 0.524 61.701 61.300 -0.205 0.000 1.387 312 I CB -0.157 37.789 38.000 -0.090 0.000 1.404 312 I HN 0.224 nan 8.210 nan 0.000 0.528 313 K N 2.551 122.737 120.400 -0.358 0.000 2.597 313 K HA 0.376 4.686 4.320 -0.017 0.000 0.282 313 K C 0.180 176.588 176.600 -0.320 0.000 0.975 313 K CA -0.762 55.099 56.287 -0.710 0.000 0.867 313 K CB 0.893 32.558 32.500 -1.391 0.000 1.465 313 K HN 0.122 nan 8.250 nan 0.000 0.417 314 S N 0.382 115.974 115.700 -0.180 0.000 2.392 314 S HA -0.237 4.223 4.470 -0.017 0.000 0.232 314 S C 1.768 176.334 174.600 -0.057 0.000 1.041 314 S CA 1.974 60.151 58.200 -0.039 0.000 1.026 314 S CB -0.505 62.733 63.200 0.064 0.000 0.845 314 S HN 0.666 nan 8.310 nan 0.000 0.465 315 A N 1.328 124.093 122.820 -0.092 0.000 2.121 315 A HA 0.010 4.321 4.320 -0.017 0.000 0.218 315 A C 1.584 179.114 177.584 -0.090 0.000 1.154 315 A CA 0.981 52.974 52.037 -0.073 0.000 0.679 315 A CB -0.198 18.762 19.000 -0.066 0.000 0.795 315 A HN 0.403 nan 8.150 nan 0.000 0.458 316 N N -0.572 118.063 118.700 -0.108 0.000 2.203 316 N HA 0.237 4.967 4.740 -0.017 0.000 0.207 316 N C -0.437 175.035 175.510 -0.063 0.000 1.130 316 N CA 0.160 53.161 53.050 -0.081 0.000 0.861 316 N CB 0.409 38.871 38.487 -0.042 0.000 1.005 316 N HN 0.419 nan 8.380 nan 0.000 0.507 317 I N 1.815 122.349 120.570 -0.059 0.000 2.306 317 I HA 0.224 4.384 4.170 -0.017 0.000 0.288 317 I C 0.008 176.097 176.117 -0.046 0.000 1.036 317 I CA -0.374 60.906 61.300 -0.033 0.000 1.221 317 I CB 0.877 38.875 38.000 -0.003 0.000 1.385 317 I HN -0.260 nan 8.210 nan 0.000 0.472 318 L N 6.715 127.900 121.223 -0.063 0.000 2.431 318 L HA 0.564 4.894 4.340 -0.017 0.000 0.260 318 L C -0.449 176.361 176.870 -0.099 0.000 1.098 318 L CA -0.781 54.000 54.840 -0.098 0.000 0.800 318 L CB 1.111 43.090 42.059 -0.133 0.000 1.210 318 L HN 0.432 nan 8.230 nan 0.000 0.465 319 L N 1.107 122.234 121.223 -0.159 0.000 2.441 319 L HA 0.293 4.623 4.340 -0.017 0.000 0.270 319 L C -0.770 175.913 176.870 -0.312 0.000 0.973 319 L CA -0.814 53.908 54.840 -0.198 0.000 0.842 319 L CB 1.761 43.698 42.059 -0.203 0.000 1.239 319 L HN 0.624 nan 8.230 nan 0.000 0.406 320 D N 1.114 121.361 120.400 -0.254 0.000 2.403 320 D HA 0.019 4.649 4.640 -0.017 0.000 0.278 320 D C 0.885 176.990 176.300 -0.326 0.000 1.230 320 D CA -0.304 53.545 54.000 -0.253 0.000 1.062 320 D CB 0.536 41.253 40.800 -0.139 0.000 1.119 320 D HN 0.582 nan 8.370 nan 0.000 0.557 321 E N -1.109 118.969 120.200 -0.203 0.000 2.338 321 E HA 0.044 4.384 4.350 -0.017 0.000 0.197 321 E C 1.213 177.781 176.600 -0.054 0.000 1.007 321 E CA 1.242 57.552 56.400 -0.150 0.000 0.849 321 E CB -0.379 29.287 29.700 -0.056 0.000 0.774 321 E HN 0.416 nan 8.360 nan 0.000 0.506 322 A N 0.012 122.821 122.820 -0.018 0.000 2.465 322 A HA 0.354 4.664 4.320 -0.017 0.000 0.255 322 A C -0.033 177.695 177.584 0.240 0.000 1.274 322 A CA -0.533 51.573 52.037 0.115 0.000 0.920 322 A CB -0.545 18.493 19.000 0.063 0.000 1.033 322 A HN 0.251 nan 8.150 nan 0.000 0.516 323 F N -0.444 119.486 119.950 -0.033 0.000 3.093 323 F HA -0.189 4.329 4.527 -0.015 0.000 0.287 323 F C 0.555 176.328 175.800 -0.046 0.000 0.882 323 F CA 0.965 58.941 58.000 -0.040 0.000 1.063 323 F CB -2.467 36.513 39.000 -0.033 0.000 1.097 323 F HN 0.127 nan 8.300 nan 0.000 0.604 324 T N 0.980 115.563 114.554 0.048 0.000 2.814 324 T HA 0.546 4.886 4.350 -0.017 0.000 0.297 324 T C 0.649 175.345 174.700 -0.007 0.000 0.956 324 T CA 0.199 62.307 62.100 0.013 0.000 1.123 324 T CB 1.010 69.870 68.868 -0.014 0.000 0.902 324 T HN 0.519 nan 8.240 nan 0.000 0.528 325 A N 4.750 127.574 122.820 0.007 0.000 2.492 325 A HA 0.368 4.678 4.320 -0.017 0.000 0.254 325 A C 0.350 177.936 177.584 0.004 0.000 1.091 325 A CA -0.153 51.888 52.037 0.006 0.000 0.768 325 A CB 0.174 19.188 19.000 0.023 0.000 1.028 325 A HN 0.619 nan 8.150 nan 0.000 0.498 326 K N 3.940 124.336 120.400 -0.006 0.000 2.559 326 K HA 0.293 4.603 4.320 -0.017 0.000 0.249 326 K C -0.785 175.831 176.600 0.027 0.000 0.958 326 K CA -0.611 55.683 56.287 0.011 0.000 0.901 326 K CB 1.365 33.852 32.500 -0.023 0.000 1.124 326 K HN 0.557 nan 8.250 nan 0.000 0.437 327 I N 2.792 123.417 120.570 0.091 0.000 2.598 327 I HA -0.015 4.145 4.170 -0.017 0.000 0.284 327 I C 1.123 177.370 176.117 0.217 0.000 1.140 327 I CA 0.501 61.897 61.300 0.162 0.000 1.420 327 I CB -0.214 37.918 38.000 0.219 0.000 1.387 327 I HN 0.561 nan 8.210 nan 0.000 0.553 328 S N 3.878 119.634 115.700 0.093 0.000 2.671 328 S HA 0.576 5.036 4.470 -0.017 0.000 0.299 328 S C -0.416 174.073 174.600 -0.185 0.000 1.116 328 S CA -0.739 57.340 58.200 -0.202 0.000 0.912 328 S CB 2.437 65.476 63.200 -0.269 0.000 1.130 328 S HN 0.648 nan 8.310 nan 0.000 0.501 329 D N -0.089 119.975 120.400 -0.560 0.000 2.897 329 D HA -0.135 4.495 4.640 -0.017 0.000 0.250 329 D C -0.902 175.160 176.300 -0.395 0.000 1.086 329 D CA 0.277 54.028 54.000 -0.414 0.000 0.799 329 D CB -1.663 39.001 40.800 -0.226 0.000 1.043 329 D HN 0.496 nan 8.370 nan 0.000 0.427 330 F N -0.616 119.185 119.950 -0.247 0.000 2.949 330 F HA 0.507 5.024 4.527 -0.017 0.000 0.291 330 F C 1.989 177.682 175.800 -0.179 0.000 1.214 330 F CA -0.401 57.411 58.000 -0.313 0.000 1.381 330 F CB -0.047 38.817 39.000 -0.227 0.000 1.066 330 F HN 0.179 nan 8.300 nan 0.000 0.520 331 G N -0.098 108.619 108.800 -0.137 0.000 2.683 331 G HA2 0.055 4.005 3.960 -0.017 0.000 0.213 331 G HA3 0.055 4.005 3.960 -0.017 0.000 0.213 331 G C 1.315 176.157 174.900 -0.096 0.000 1.142 331 G CA 0.058 45.096 45.100 -0.103 0.000 0.793 331 G HN 0.448 nan 8.290 nan 0.000 0.534 332 L N 0.660 121.795 121.223 -0.147 0.000 2.529 332 L HA 0.330 4.660 4.340 -0.017 0.000 0.223 332 L C 1.988 178.869 176.870 0.018 0.000 1.113 332 L CA -0.301 54.513 54.840 -0.043 0.000 0.861 332 L CB -0.232 41.784 42.059 -0.072 0.000 1.012 332 L HN 0.187 nan 8.230 nan 0.000 0.461 333 A N 0.925 123.744 122.820 -0.002 0.000 2.552 333 A HA 0.223 4.533 4.320 -0.017 0.000 0.241 333 A C 0.264 177.891 177.584 0.070 0.000 1.103 333 A CA 0.511 52.563 52.037 0.025 0.000 0.789 333 A CB 0.195 19.215 19.000 0.033 0.000 1.050 333 A HN 0.231 nan 8.150 nan 0.000 0.515 334 R N -0.871 119.683 120.500 0.091 0.000 2.584 334 R HA 0.499 4.829 4.340 -0.017 0.000 0.276 334 R C -0.732 175.652 176.300 0.141 0.000 1.046 334 R CA -0.123 56.036 56.100 0.099 0.000 0.906 334 R CB 1.676 32.017 30.300 0.068 0.000 1.215 334 R HN 0.965 nan 8.270 nan 0.000 0.449 335 A N 2.234 125.137 122.820 0.137 0.000 2.438 335 A HA 0.168 4.478 4.320 -0.017 0.000 0.280 335 A C 0.681 178.274 177.584 0.016 0.000 1.160 335 A CA 0.263 52.358 52.037 0.096 0.000 0.821 335 A CB 0.094 19.136 19.000 0.069 0.000 1.101 335 A HN 0.600 nan 8.150 nan 0.000 0.515 336 S N 2.041 117.737 115.700 -0.006 0.000 2.573 336 S HA 0.223 4.683 4.470 -0.017 0.000 0.277 336 S C 0.357 174.914 174.600 -0.072 0.000 1.346 336 S CA -0.255 57.928 58.200 -0.027 0.000 1.034 336 S CB 0.178 63.364 63.200 -0.023 0.000 0.879 336 S HN 0.718 nan 8.310 nan 0.000 0.528 347 R N 1.827 122.342 120.500 0.025 0.000 2.369 347 R HA 0.596 4.926 4.340 -0.017 0.000 0.310 347 R C -1.190 175.137 176.300 0.044 0.000 1.141 347 R CA -0.563 55.558 56.100 0.034 0.000 1.116 347 R CB -0.027 30.295 30.300 0.037 0.000 1.135 347 R HN 0.431 nan 8.270 nan 0.000 0.529 348 I N 5.865 126.460 120.570 0.042 0.000 2.352 348 I HA 0.164 4.324 4.170 -0.017 0.000 0.290 348 I C 0.151 176.304 176.117 0.059 0.000 1.036 348 I CA -0.313 61.014 61.300 0.045 0.000 1.336 348 I CB 1.247 39.267 38.000 0.034 0.000 1.407 348 I HN 0.363 nan 8.210 nan 0.000 0.497 349 V N 2.839 122.793 119.914 0.067 0.000 3.165 349 V HA 1.082 5.192 4.120 -0.017 0.000 0.309 349 V C 0.035 176.171 176.094 0.071 0.000 1.267 349 V CA -0.204 62.142 62.300 0.077 0.000 1.067 349 V CB 1.090 32.975 31.823 0.103 0.000 1.082 349 V HN 1.035 nan 8.190 nan 0.000 0.451 350 G N 0.161 109.001 108.800 0.066 0.000 2.409 350 G HA2 0.314 4.264 3.960 -0.017 0.000 0.421 350 G HA3 0.314 4.264 3.960 -0.017 0.000 0.421 350 G C -0.551 174.397 174.900 0.079 0.000 1.259 350 G CA -0.193 44.953 45.100 0.075 0.000 1.011 350 G HN 1.556 nan 8.290 nan 0.000 0.497 351 T N 0.657 115.277 114.554 0.112 0.000 2.847 351 T HA 0.569 4.909 4.350 -0.017 0.000 0.291 351 T C 1.428 176.254 174.700 0.210 0.000 0.998 351 T CA 0.386 62.578 62.100 0.152 0.000 0.967 351 T CB 1.554 70.516 68.868 0.157 0.000 0.954 351 T HN 0.772 nan 8.240 nan 0.000 0.441 352 T N 2.676 117.315 114.554 0.142 0.000 2.653 352 T HA -0.199 4.141 4.350 -0.017 0.000 0.268 352 T C 2.313 177.069 174.700 0.094 0.000 1.035 352 T CA 1.781 63.941 62.100 0.099 0.000 1.154 352 T CB -0.272 68.630 68.868 0.058 0.000 0.862 352 T HN 0.741 nan 8.240 nan 0.000 0.441 353 A N -0.243 122.621 122.820 0.072 0.000 2.121 353 A HA 0.002 4.312 4.320 -0.017 0.000 0.218 353 A C 1.692 179.173 177.584 -0.171 0.000 1.154 353 A CA 1.034 53.020 52.037 -0.085 0.000 0.679 353 A CB -0.664 18.216 19.000 -0.200 0.000 0.795 353 A HN 0.692 nan 8.150 nan 0.000 0.458 354 Y N -1.604 118.747 120.300 0.084 0.000 2.481 354 Y HA 0.359 4.899 4.550 -0.017 0.000 0.258 354 Y C 1.001 177.023 175.900 0.203 0.000 1.103 354 Y CA -0.302 57.872 58.100 0.123 0.000 1.287 354 Y CB 0.007 38.521 38.460 0.090 0.000 1.108 354 Y HN 0.105 nan 8.280 nan 0.000 0.529 355 M N 0.865 120.620 119.600 0.259 0.000 2.217 355 M HA 0.327 4.797 4.480 -0.017 0.000 0.354 355 M C 0.495 176.756 176.300 -0.065 0.000 1.225 355 M CA -0.415 54.968 55.300 0.139 0.000 1.137 355 M CB 0.713 33.361 32.600 0.079 0.000 1.576 355 M HN 0.175 nan 8.290 nan 0.000 0.461 356 A N 4.900 127.571 122.820 -0.248 0.000 2.425 356 A HA 0.263 4.573 4.320 -0.017 0.000 0.242 356 A C -1.809 175.516 177.584 -0.432 0.000 1.077 356 A CA -1.209 50.343 52.037 -0.807 0.000 0.781 356 A CB -0.444 18.262 19.000 -0.490 0.000 1.020 356 A HN 0.635 nan 8.150 nan 0.000 0.494 357 P HA -0.222 nan 4.420 nan 0.000 0.215 357 P C 1.402 178.628 177.300 -0.123 0.000 1.157 357 P CA 1.721 64.702 63.100 -0.199 0.000 0.874 357 P CB 0.042 31.649 31.700 -0.154 0.000 0.790 358 E N 0.386 120.515 120.200 -0.118 0.000 2.153 358 E HA -0.155 4.185 4.350 -0.017 0.000 0.194 358 E C 1.830 178.402 176.600 -0.047 0.000 0.988 358 E CA 1.754 58.116 56.400 -0.064 0.000 0.811 358 E CB -1.204 28.468 29.700 -0.047 0.000 0.746 358 E HN 0.166 nan 8.360 nan 0.000 0.466 359 A N 1.579 124.364 122.820 -0.058 0.000 1.968 359 A HA 0.026 4.336 4.320 -0.017 0.000 0.217 359 A C 2.456 180.033 177.584 -0.011 0.000 1.169 359 A CA 0.891 52.916 52.037 -0.020 0.000 0.638 359 A CB -0.630 18.369 19.000 -0.001 0.000 0.812 359 A HN 0.252 nan 8.150 nan 0.000 0.446 360 L N -1.096 120.109 121.223 -0.029 0.000 2.275 360 L HA -0.087 4.243 4.340 -0.017 0.000 0.215 360 L C 2.410 179.274 176.870 -0.009 0.000 1.119 360 L CA 0.875 55.707 54.840 -0.014 0.000 0.790 360 L CB -0.260 41.785 42.059 -0.024 0.000 0.919 360 L HN 0.316 nan 8.230 nan 0.000 0.443 361 R N -0.455 120.035 120.500 -0.016 0.000 2.317 361 R HA 0.175 4.505 4.340 -0.017 0.000 0.208 361 R C 1.205 177.503 176.300 -0.003 0.000 0.914 361 R CA 0.606 56.700 56.100 -0.010 0.000 1.060 361 R CB 0.489 30.779 30.300 -0.016 0.000 1.015 361 R HN 0.385 nan 8.270 nan 0.000 0.498 362 G N 1.173 109.973 108.800 -0.000 0.000 2.184 362 G HA2 -0.243 3.708 3.960 -0.017 0.000 0.206 362 G HA3 -0.243 3.708 3.960 -0.017 0.000 0.206 362 G C -0.167 174.737 174.900 0.005 0.000 0.995 362 G CA -0.473 44.631 45.100 0.007 0.000 0.651 362 G HN 0.335 nan 8.290 nan 0.000 0.511 363 E N 0.059 120.259 120.200 -0.001 0.000 2.354 363 E HA 0.560 4.900 4.350 -0.017 0.000 0.269 363 E C 0.215 176.819 176.600 0.006 0.000 1.036 363 E CA -0.285 56.115 56.400 -0.001 0.000 0.876 363 E CB 0.546 30.241 29.700 -0.009 0.000 1.009 363 E HN 0.351 nan 8.360 nan 0.000 0.416 364 I N 3.058 123.632 120.570 0.007 0.000 2.389 364 I HA 0.328 4.488 4.170 -0.017 0.000 0.288 364 I C -0.285 175.832 176.117 0.000 0.000 0.999 364 I CA -0.360 60.947 61.300 0.012 0.000 1.129 364 I CB 1.954 39.965 38.000 0.017 0.000 1.288 364 I HN 0.396 nan 8.210 nan 0.000 0.444 365 T N 6.251 120.804 114.554 -0.001 0.000 3.289 365 T HA 0.272 4.612 4.350 -0.017 0.000 0.370 365 T C -2.392 172.288 174.700 -0.034 0.000 1.546 365 T CA -0.905 61.181 62.100 -0.024 0.000 1.144 365 T CB 1.884 70.743 68.868 -0.015 0.000 1.379 365 T HN 0.312 nan 8.240 nan 0.000 0.478 366 P HA -0.049 nan 4.420 nan 0.000 0.220 366 P C 1.113 178.405 177.300 -0.014 0.000 1.148 366 P CA 1.010 63.973 63.100 -0.228 0.000 0.803 366 P CB 0.115 31.415 31.700 -0.668 0.000 0.782 367 K N 0.042 120.445 120.400 0.005 0.000 2.160 367 K HA -0.102 4.208 4.320 -0.017 0.000 0.206 367 K C 2.345 179.024 176.600 0.132 0.000 1.047 367 K CA 1.535 57.867 56.287 0.075 0.000 0.930 367 K CB -0.527 32.005 32.500 0.053 0.000 0.720 367 K HN 0.102 nan 8.250 nan 0.000 0.450 368 S N 1.352 117.115 115.700 0.106 0.000 2.383 368 S HA -0.156 4.304 4.470 -0.017 0.000 0.229 368 S C 1.361 176.085 174.600 0.207 0.000 1.030 368 S CA 1.498 59.777 58.200 0.131 0.000 1.002 368 S CB -0.270 62.977 63.200 0.078 0.000 0.829 368 S HN 0.285 nan 8.310 nan 0.000 0.467 369 D N 1.284 121.813 120.400 0.216 0.000 2.144 369 D HA -0.053 4.577 4.640 -0.017 0.000 0.199 369 D C 1.846 178.289 176.300 0.240 0.000 0.984 369 D CA 0.676 54.821 54.000 0.241 0.000 0.834 369 D CB -0.237 40.760 40.800 0.328 0.000 0.955 369 D HN 0.263 nan 8.370 nan 0.000 0.465 370 I N 0.090 120.809 120.570 0.249 0.000 2.179 370 I HA -0.266 3.894 4.170 -0.017 0.000 0.242 370 I C 2.280 178.547 176.117 0.251 0.000 1.088 370 I CA 0.962 62.401 61.300 0.231 0.000 1.357 370 I CB -1.251 36.865 38.000 0.193 0.000 1.051 370 I HN 0.078 nan 8.210 nan 0.000 0.409 371 Y N 2.053 122.430 120.300 0.128 0.000 2.081 371 Y HA -0.316 4.225 4.550 -0.016 0.000 0.280 371 Y C 2.971 178.941 175.900 0.115 0.000 1.163 371 Y CA 2.415 60.575 58.100 0.099 0.000 1.135 371 Y CB -0.183 38.326 38.460 0.083 0.000 0.970 371 Y HN 0.088 nan 8.280 nan 0.000 0.498 372 S N 0.139 116.071 115.700 0.386 0.000 2.374 372 S HA -0.273 4.187 4.470 -0.017 0.000 0.227 372 S C 1.805 176.544 174.600 0.233 0.000 1.037 372 S CA 1.585 59.977 58.200 0.319 0.000 1.024 372 S CB -0.963 62.405 63.200 0.279 0.000 0.861 372 S HN 0.601 nan 8.310 nan 0.000 0.456 373 F N 2.254 122.232 119.950 0.047 0.000 2.161 373 F HA -0.085 4.432 4.527 -0.016 0.000 0.300 373 F C 2.322 178.104 175.800 -0.030 0.000 1.089 373 F CA 1.059 59.056 58.000 -0.004 0.000 1.282 373 F CB -0.596 38.387 39.000 -0.028 0.000 1.010 373 F HN 0.282 nan 8.300 nan 0.000 0.485 374 G N -0.270 108.467 108.800 -0.105 0.000 2.418 374 G HA2 -0.237 3.713 3.960 -0.017 0.000 0.217 374 G HA3 -0.237 3.713 3.960 -0.017 0.000 0.217 374 G C 1.641 176.372 174.900 -0.281 0.000 1.158 374 G CA 1.143 46.082 45.100 -0.269 0.000 0.771 374 G HN 0.320 nan 8.290 nan 0.000 0.545 375 V N 0.590 120.384 119.914 -0.200 0.000 2.427 375 V HA -0.165 3.945 4.120 -0.017 0.000 0.248 375 V C 3.020 179.070 176.094 -0.073 0.000 1.051 375 V CA 1.381 63.601 62.300 -0.135 0.000 1.048 375 V CB -0.387 31.402 31.823 -0.058 0.000 0.666 375 V HN 0.252 nan 8.190 nan 0.000 0.456 376 V N 0.112 119.995 119.914 -0.052 0.000 2.287 376 V HA -0.303 3.807 4.120 -0.017 0.000 0.248 376 V C 2.355 178.318 176.094 -0.217 0.000 1.053 376 V CA 2.200 64.439 62.300 -0.102 0.000 1.027 376 V CB -0.660 31.085 31.823 -0.131 0.000 0.646 376 V HN 0.457 nan 8.190 nan 0.000 0.447 377 L N -0.654 120.335 121.223 -0.390 0.000 2.042 377 L HA -0.213 4.117 4.340 -0.017 0.000 0.210 377 L C 2.419 179.227 176.870 -0.103 0.000 1.076 377 L CA 1.545 56.211 54.840 -0.291 0.000 0.749 377 L CB -0.668 41.178 42.059 -0.354 0.000 0.893 377 L HN 0.318 nan 8.230 nan 0.000 0.432 378 L N -0.645 120.519 121.223 -0.099 0.000 2.083 378 L HA -0.191 4.139 4.340 -0.017 0.000 0.209 378 L C 2.504 179.366 176.870 -0.013 0.000 1.083 378 L CA 1.254 56.075 54.840 -0.030 0.000 0.752 378 L CB -0.668 41.351 42.059 -0.067 0.000 0.899 378 L HN 0.291 nan 8.230 nan 0.000 0.433 379 E N 0.621 120.806 120.200 -0.024 0.000 2.085 379 E HA -0.224 4.116 4.350 -0.017 0.000 0.194 379 E C 2.310 178.934 176.600 0.040 0.000 0.994 379 E CA 1.312 57.718 56.400 0.011 0.000 0.801 379 E CB -0.175 29.550 29.700 0.041 0.000 0.743 379 E HN 0.474 nan 8.360 nan 0.000 0.453 380 I N 1.028 121.617 120.570 0.032 0.000 2.163 380 I HA -0.314 3.846 4.170 -0.017 0.000 0.243 380 I C 2.410 178.640 176.117 0.188 0.000 1.085 380 I CA 1.243 62.587 61.300 0.073 0.000 1.347 380 I CB -0.298 37.708 38.000 0.009 0.000 1.044 380 I HN 0.118 nan 8.210 nan 0.000 0.408 381 I N 0.366 121.060 120.570 0.207 0.000 2.226 381 I HA -0.273 3.887 4.170 -0.017 0.000 0.245 381 I C 2.514 178.706 176.117 0.124 0.000 1.100 381 I CA 2.091 63.530 61.300 0.232 0.000 1.374 381 I CB -0.489 37.614 38.000 0.172 0.000 1.057 381 I HN 0.425 nan 8.210 nan 0.000 0.413 382 T N -3.181 111.429 114.554 0.092 0.000 2.990 382 T HA 0.281 4.621 4.350 -0.017 0.000 0.249 382 T C 1.619 176.364 174.700 0.074 0.000 1.039 382 T CA 0.457 62.604 62.100 0.078 0.000 1.036 382 T CB 0.607 69.506 68.868 0.051 0.000 0.994 382 T HN 0.456 nan 8.240 nan 0.000 0.489 383 G N 1.642 110.486 108.800 0.073 0.000 2.168 383 G HA2 -0.219 3.731 3.960 -0.017 0.000 0.257 383 G HA3 -0.219 3.731 3.960 -0.017 0.000 0.257 383 G C -0.098 174.832 174.900 0.050 0.000 0.997 383 G CA 0.452 45.591 45.100 0.064 0.000 0.708 383 G HN 0.650 nan 8.290 nan 0.000 0.520 384 L N 1.851 123.096 121.223 0.037 0.000 2.282 384 L HA 0.421 4.751 4.340 -0.017 0.000 0.288 384 L C -1.512 175.361 176.870 0.006 0.000 1.033 384 L CA -2.354 52.499 54.840 0.022 0.000 0.807 384 L CB 1.521 43.585 42.059 0.009 0.000 1.209 384 L HN -0.081 nan 8.230 nan 0.000 0.423 385 P HA -0.015 nan 4.420 nan 0.000 0.268 385 P C 0.372 177.633 177.300 -0.066 0.000 1.208 385 P CA -0.160 62.947 63.100 0.012 0.000 0.777 385 P CB 0.976 32.698 31.700 0.037 0.000 0.875 386 A N 2.451 125.175 122.820 -0.159 0.000 1.948 386 A HA -0.094 4.216 4.320 -0.017 0.000 0.220 386 A C 1.099 178.539 177.584 -0.240 0.000 1.177 386 A CA 1.829 53.642 52.037 -0.373 0.000 0.636 386 A CB -0.670 17.705 19.000 -1.042 0.000 0.815 386 A HN 0.475 nan 8.150 nan 0.000 0.449 387 V N -0.311 119.514 119.914 -0.147 0.000 2.789 387 V HA 0.601 4.711 4.120 -0.017 0.000 0.311 387 V C -2.233 173.831 176.094 -0.051 0.000 1.073 387 V CA -0.701 61.545 62.300 -0.090 0.000 0.921 387 V CB 2.174 33.952 31.823 -0.075 0.000 1.009 387 V HN 0.372 nan 8.190 nan 0.000 0.426 388 D N 3.139 123.507 120.400 -0.053 0.000 2.602 388 D HA 0.256 4.886 4.640 -0.017 0.000 0.245 388 D C 0.706 176.946 176.300 -0.099 0.000 1.325 388 D CA -0.002 53.968 54.000 -0.050 0.000 0.952 388 D CB 2.114 42.910 40.800 -0.008 0.000 1.317 388 D HN 0.794 nan 8.370 nan 0.000 0.577 389 E N 2.125 122.202 120.200 -0.205 0.000 2.409 389 E HA -0.165 4.175 4.350 -0.017 0.000 0.198 389 E C 0.122 176.469 176.600 -0.421 0.000 1.024 389 E CA 1.080 57.287 56.400 -0.321 0.000 0.861 389 E CB -0.030 29.439 29.700 -0.384 0.000 0.788 389 E HN 0.393 nan 8.360 nan 0.000 0.521 390 H N 0.160 119.236 119.070 0.010 0.000 2.486 390 H HA 0.362 4.908 4.556 -0.017 0.000 0.284 390 H C -0.307 175.027 175.328 0.011 0.000 1.103 390 H CA -0.263 55.791 56.048 0.011 0.000 1.089 390 H CB 0.137 29.906 29.762 0.012 0.000 1.603 390 H HN 0.088 nan 8.280 nan 0.000 0.557 391 R N 0.912 121.449 120.500 0.061 0.000 2.778 391 R HA 0.348 4.678 4.340 -0.017 0.000 0.277 391 R C -1.091 175.227 176.300 0.031 0.000 0.977 391 R CA -0.613 55.516 56.100 0.049 0.000 0.950 391 R CB 1.749 32.068 30.300 0.032 0.000 1.165 391 R HN -0.055 nan 8.270 nan 0.000 0.474 392 E N 2.590 122.811 120.200 0.035 0.000 2.185 392 E HA 0.374 4.714 4.350 -0.017 0.000 0.261 392 E C -2.400 174.219 176.600 0.033 0.000 0.879 392 E CA -2.018 54.399 56.400 0.027 0.000 0.756 392 E CB 1.636 31.354 29.700 0.030 0.000 1.152 392 E HN 0.408 nan 8.360 nan 0.000 0.416 393 P HA 0.035 nan 4.420 nan 0.000 0.266 393 P C 0.335 177.626 177.300 -0.015 0.000 1.195 393 P CA 0.071 63.169 63.100 -0.003 0.000 0.768 393 P CB 0.725 32.413 31.700 -0.020 0.000 0.838 394 Q N 0.742 120.530 119.800 -0.021 0.000 2.135 394 Q HA -0.082 4.248 4.340 -0.017 0.000 0.204 394 Q C 0.224 176.192 176.000 -0.053 0.000 0.981 394 Q CA 0.953 56.734 55.803 -0.036 0.000 0.856 394 Q CB -0.105 28.608 28.738 -0.041 0.000 0.902 394 Q HN 0.467 nan 8.270 nan 0.000 0.425 395 L N 1.026 122.216 121.223 -0.056 0.000 2.282 395 L HA 0.098 4.428 4.340 -0.017 0.000 0.288 395 L C 0.737 177.550 176.870 -0.095 0.000 1.033 395 L CA -0.531 54.262 54.840 -0.079 0.000 0.807 395 L CB 1.170 43.192 42.059 -0.062 0.000 1.209 395 L HN 0.135 nan 8.230 nan 0.000 0.423 396 L N 3.330 124.476 121.223 -0.129 0.000 2.131 396 L HA -0.170 4.160 4.340 -0.017 0.000 0.210 396 L C 1.965 178.749 176.870 -0.143 0.000 1.092 396 L CA 1.648 56.399 54.840 -0.149 0.000 0.759 396 L CB -0.324 41.636 42.059 -0.165 0.000 0.903 396 L HN 0.562 nan 8.230 nan 0.000 0.435 397 L N -0.243 120.909 121.223 -0.118 0.000 2.081 397 L HA -0.273 4.057 4.340 -0.017 0.000 0.212 397 L C 2.213 179.046 176.870 -0.062 0.000 1.080 397 L CA 1.704 56.497 54.840 -0.078 0.000 0.754 397 L CB -1.459 40.586 42.059 -0.024 0.000 0.893 397 L HN 0.371 nan 8.230 nan 0.000 0.433 398 D N -0.812 119.552 120.400 -0.060 0.000 2.178 398 D HA -0.162 4.468 4.640 -0.017 0.000 0.202 398 D C 2.226 178.483 176.300 -0.071 0.000 0.974 398 D CA 1.392 55.364 54.000 -0.047 0.000 0.841 398 D CB -0.168 40.612 40.800 -0.034 0.000 0.953 398 D HN 0.560 nan 8.370 nan 0.000 0.478 399 I N -0.952 119.535 120.570 -0.139 0.000 2.454 399 I HA -0.176 3.984 4.170 -0.017 0.000 0.254 399 I C 2.046 178.046 176.117 -0.196 0.000 1.156 399 I CA 1.304 62.454 61.300 -0.250 0.000 1.433 399 I CB -0.096 37.547 38.000 -0.595 0.000 1.082 399 I HN -0.215 nan 8.210 nan 0.000 0.432 400 K N 1.631 121.960 120.400 -0.119 0.000 2.148 400 K HA -0.171 4.139 4.320 -0.017 0.000 0.204 400 K C 1.779 178.389 176.600 0.016 0.000 1.050 400 K CA 1.775 58.051 56.287 -0.018 0.000 0.942 400 K CB -0.090 32.400 32.500 -0.017 0.000 0.724 400 K HN 0.610 nan 8.250 nan 0.000 0.446 401 E N 0.546 120.744 120.200 -0.003 0.000 2.047 401 E HA -0.173 4.167 4.350 -0.017 0.000 0.191 401 E C 1.972 178.585 176.600 0.022 0.000 0.987 401 E CA 1.059 57.468 56.400 0.015 0.000 0.799 401 E CB -0.051 29.655 29.700 0.010 0.000 0.752 401 E HN 0.391 nan 8.360 nan 0.000 0.449 402 E N 0.753 120.961 120.200 0.014 0.000 2.086 402 E HA -0.235 4.105 4.350 -0.017 0.000 0.200 402 E C 2.074 178.704 176.600 0.049 0.000 1.012 402 E CA 1.285 57.708 56.400 0.037 0.000 0.812 402 E CB -0.168 29.569 29.700 0.060 0.000 0.743 402 E HN 0.257 nan 8.360 nan 0.000 0.453 403 I N 0.522 121.118 120.570 0.043 0.000 2.315 403 I HA -0.232 3.928 4.170 -0.017 0.000 0.248 403 I C 2.460 178.605 176.117 0.047 0.000 1.117 403 I CA 1.045 62.365 61.300 0.034 0.000 1.404 403 I CB -0.103 37.883 38.000 -0.024 0.000 1.071 403 I HN 0.113 nan 8.210 nan 0.000 0.419 404 E N 0.558 120.798 120.200 0.067 0.000 2.072 404 E HA -0.179 4.161 4.350 -0.017 0.000 0.191 404 E C 0.432 177.059 176.600 0.044 0.000 0.985 404 E CA 0.833 57.273 56.400 0.066 0.000 0.801 404 E CB 0.220 29.957 29.700 0.062 0.000 0.750 404 E HN 0.369 nan 8.360 nan 0.000 0.452 405 D N 1.566 121.988 120.400 0.037 0.000 3.057 405 D HA -0.003 4.627 4.640 -0.017 0.000 0.246 405 D C -0.547 175.768 176.300 0.025 0.000 1.238 405 D CA 0.127 54.144 54.000 0.029 0.000 0.949 405 D CB 0.117 40.932 40.800 0.026 0.000 1.086 405 D HN 0.226 nan 8.370 nan 0.000 0.487 406 E N 0.361 120.575 120.200 0.023 0.000 2.236 406 E HA -0.281 4.059 4.350 -0.017 0.000 0.228 406 E C 0.592 177.199 176.600 0.011 0.000 1.493 406 E CA 0.474 56.883 56.400 0.015 0.000 0.703 406 E CB -0.503 29.204 29.700 0.011 0.000 1.149 406 E HN 0.602 nan 8.360 nan 0.000 0.362 407 E N 0.008 120.219 120.200 0.019 0.000 2.418 407 E HA 0.005 4.345 4.350 -0.017 0.000 0.197 407 E C 0.322 176.931 176.600 0.016 0.000 1.026 407 E CA 0.724 57.135 56.400 0.018 0.000 0.862 407 E CB 0.179 29.896 29.700 0.028 0.000 0.799 407 E HN 0.192 nan 8.360 nan 0.000 0.518 408 K N -0.593 119.820 120.400 0.020 0.000 2.615 408 K HA 0.213 4.523 4.320 -0.017 0.000 0.291 408 K C -1.017 175.580 176.600 -0.006 0.000 1.017 408 K CA -0.501 55.797 56.287 0.017 0.000 0.882 408 K CB 2.061 34.629 32.500 0.113 0.000 1.522 408 K HN -0.044 nan 8.250 nan 0.000 0.412 409 T N -1.858 112.673 114.554 -0.038 0.000 2.926 409 T HA 0.360 4.700 4.350 -0.017 0.000 0.289 409 T C 0.789 175.419 174.700 -0.118 0.000 1.054 409 T CA -0.800 61.244 62.100 -0.093 0.000 1.015 409 T CB 1.199 70.005 68.868 -0.103 0.000 1.167 409 T HN 0.454 nan 8.240 nan 0.000 0.526 410 I N 0.767 121.161 120.570 -0.295 0.000 2.335 410 I HA -0.051 4.109 4.170 -0.017 0.000 0.251 410 I C 2.137 178.158 176.117 -0.160 0.000 1.129 410 I CA 1.512 62.599 61.300 -0.354 0.000 1.402 410 I CB -0.809 36.746 38.000 -0.742 0.000 1.069 410 I HN 0.787 nan 8.210 nan 0.000 0.424 411 E N 0.629 120.734 120.200 -0.159 0.000 2.171 411 E HA -0.223 4.117 4.350 -0.017 0.000 0.197 411 E C 1.779 178.296 176.600 -0.139 0.000 0.997 411 E CA 1.452 57.768 56.400 -0.141 0.000 0.810 411 E CB -0.298 29.325 29.700 -0.128 0.000 0.738 411 E HN 0.531 nan 8.360 nan 0.000 0.467 412 D N -1.222 119.081 120.400 -0.161 0.000 2.312 412 D HA -0.104 4.526 4.640 -0.017 0.000 0.211 412 D C 0.734 176.802 176.300 -0.386 0.000 0.964 412 D CA 0.820 54.653 54.000 -0.278 0.000 0.877 412 D CB 0.105 40.683 40.800 -0.370 0.000 0.924 412 D HN 0.323 nan 8.370 nan 0.000 0.515 413 Y N 0.292 120.525 120.300 -0.112 0.000 2.467 413 Y HA 0.280 4.822 4.550 -0.014 0.000 0.250 413 Y C 0.881 176.729 175.900 -0.086 0.000 1.155 413 Y CA -0.577 57.469 58.100 -0.090 0.000 1.249 413 Y CB 0.364 38.767 38.460 -0.094 0.000 1.146 413 Y HN -0.198 nan 8.280 nan 0.000 0.524 414 I N 1.581 122.150 120.570 -0.002 0.000 2.906 414 I HA -0.174 3.986 4.170 -0.017 0.000 0.301 414 I C 0.596 176.703 176.117 -0.016 0.000 1.221 414 I CA 0.375 61.645 61.300 -0.050 0.000 1.435 414 I CB 0.163 38.079 38.000 -0.140 0.000 1.345 414 I HN 0.096 nan 8.210 nan 0.000 0.558 415 D N 7.120 127.528 120.400 0.014 0.000 2.662 415 D HA -0.109 4.521 4.640 -0.017 0.000 0.237 415 D C 0.981 177.283 176.300 0.003 0.000 1.154 415 D CA 0.652 54.670 54.000 0.030 0.000 0.861 415 D CB 0.637 41.476 40.800 0.065 0.000 1.146 415 D HN 0.423 nan 8.370 nan 0.000 0.518 416 K N 2.548 122.947 120.400 -0.001 0.000 2.442 416 K HA -0.072 4.238 4.320 -0.017 0.000 0.198 416 K C 1.368 177.969 176.600 0.001 0.000 1.042 416 K CA 0.612 56.892 56.287 -0.012 0.000 0.958 416 K CB 0.303 32.793 32.500 -0.017 0.000 0.766 416 K HN 0.343 nan 8.250 nan 0.000 0.474 417 K N 0.119 120.529 120.400 0.017 0.000 2.487 417 K HA 0.110 4.420 4.320 -0.017 0.000 0.192 417 K C 0.403 177.022 176.600 0.032 0.000 1.027 417 K CA 0.287 56.588 56.287 0.024 0.000 1.054 417 K CB 0.201 32.720 32.500 0.031 0.000 0.824 417 K HN 0.120 nan 8.250 nan 0.000 0.510 418 M N 0.651 120.272 119.600 0.035 0.000 2.478 418 M HA 0.117 4.587 4.480 -0.017 0.000 0.327 418 M C 0.438 176.754 176.300 0.026 0.000 1.187 418 M CA -0.358 54.974 55.300 0.053 0.000 1.022 418 M CB 1.488 34.141 32.600 0.089 0.000 1.629 418 M HN 0.012 nan 8.290 nan 0.000 0.461 419 N N -0.870 117.851 118.700 0.035 0.000 2.171 419 N HA -0.005 4.725 4.740 -0.017 0.000 0.212 419 N C -0.158 175.364 175.510 0.020 0.000 1.184 419 N CA -0.217 52.842 53.050 0.015 0.000 0.888 419 N CB 0.373 38.867 38.487 0.011 0.000 1.038 419 N HN 0.601 nan 8.380 nan 0.000 0.517 420 D N -0.290 120.146 120.400 0.060 0.000 2.571 420 D HA 0.254 4.884 4.640 -0.017 0.000 0.239 420 D C -0.228 176.123 176.300 0.085 0.000 1.267 420 D CA -0.583 53.469 54.000 0.086 0.000 0.823 420 D CB -0.165 40.716 40.800 0.134 0.000 1.056 420 D HN 0.250 nan 8.370 nan 0.000 0.494 421 A N 1.377 124.149 122.820 -0.080 0.000 2.425 421 A HA 0.434 4.744 4.320 -0.017 0.000 0.249 421 A C 0.219 177.608 177.584 -0.324 0.000 1.084 421 A CA -0.330 51.431 52.037 -0.460 0.000 0.781 421 A CB 0.437 19.071 19.000 -0.611 0.000 1.019 421 A HN 0.399 nan 8.150 nan 0.000 0.490 422 D N 1.196 121.381 120.400 -0.359 0.000 2.433 422 D HA 0.296 4.926 4.640 -0.017 0.000 0.236 422 D C 0.337 176.503 176.300 -0.224 0.000 1.026 422 D CA -0.437 53.453 54.000 -0.183 0.000 0.884 422 D CB 1.624 42.395 40.800 -0.048 0.000 1.384 422 D HN 0.240 nan 8.370 nan 0.000 0.477 423 S N 0.517 116.127 115.700 -0.149 0.000 2.399 423 S HA -0.127 4.333 4.470 -0.017 0.000 0.231 423 S C 1.789 176.344 174.600 -0.076 0.000 1.022 423 S CA 1.588 59.710 58.200 -0.129 0.000 0.983 423 S CB -0.170 62.977 63.200 -0.089 0.000 0.803 423 S HN 0.621 nan 8.310 nan 0.000 0.480 424 T N 1.790 116.325 114.554 -0.032 0.000 2.737 424 T HA -0.093 4.247 4.350 -0.017 0.000 0.265 424 T C 2.334 177.072 174.700 0.062 0.000 1.038 424 T CA 1.599 63.710 62.100 0.018 0.000 1.144 424 T CB -0.430 68.456 68.868 0.030 0.000 0.866 424 T HN 0.646 nan 8.240 nan 0.000 0.434 425 S N 1.217 116.979 115.700 0.103 0.000 2.395 425 S HA -0.022 4.438 4.470 -0.017 0.000 0.225 425 S C 2.205 176.973 174.600 0.280 0.000 1.027 425 S CA 0.583 58.932 58.200 0.248 0.000 0.965 425 S CB -0.861 62.608 63.200 0.449 0.000 0.812 425 S HN 0.275 nan 8.310 nan 0.000 0.482 426 V N 2.525 122.423 119.914 -0.027 0.000 2.332 426 V HA -0.196 3.914 4.120 -0.017 0.000 0.248 426 V C 2.728 178.854 176.094 0.052 0.000 1.055 426 V CA 2.287 64.495 62.300 -0.154 0.000 1.038 426 V CB -0.939 30.610 31.823 -0.457 0.000 0.651 426 V HN 0.543 nan 8.190 nan 0.000 0.450 427 E N 0.021 120.242 120.200 0.035 0.000 2.150 427 E HA -0.145 4.195 4.350 -0.017 0.000 0.193 427 E C 2.296 178.984 176.600 0.147 0.000 0.985 427 E CA 1.170 57.627 56.400 0.094 0.000 0.814 427 E CB -0.310 29.418 29.700 0.045 0.000 0.752 427 E HN 0.622 nan 8.360 nan 0.000 0.466 428 A N 1.081 123.980 122.820 0.133 0.000 1.873 428 A HA -0.173 4.137 4.320 -0.017 0.000 0.215 428 A C 2.119 179.781 177.584 0.130 0.000 1.186 428 A CA 1.230 53.341 52.037 0.123 0.000 0.616 428 A CB -0.427 18.645 19.000 0.119 0.000 0.823 428 A HN 0.224 nan 8.150 nan 0.000 0.442 429 M N -1.993 117.723 119.600 0.194 0.000 2.117 429 M HA -0.161 4.309 4.480 -0.017 0.000 0.262 429 M C 2.117 178.489 176.300 0.119 0.000 1.065 429 M CA 2.058 57.463 55.300 0.174 0.000 1.114 429 M CB -0.273 32.511 32.600 0.306 0.000 1.361 429 M HN 0.568 nan 8.290 nan 0.000 0.408 430 Y N -0.101 120.225 120.300 0.043 0.000 2.224 430 Y HA -0.220 4.322 4.550 -0.014 0.000 0.289 430 Y C 2.669 178.553 175.900 -0.026 0.000 1.146 430 Y CA 1.959 60.055 58.100 -0.007 0.000 1.182 430 Y CB -0.455 37.997 38.460 -0.014 0.000 0.983 430 Y HN 0.366 nan 8.280 nan 0.000 0.524 431 S N -1.041 114.642 115.700 -0.029 0.000 2.383 431 S HA -0.136 4.324 4.470 -0.017 0.000 0.227 431 S C 1.987 176.502 174.600 -0.142 0.000 1.026 431 S CA 1.404 59.541 58.200 -0.104 0.000 0.981 431 S CB -0.774 62.437 63.200 0.018 0.000 0.818 431 S HN 0.279 nan 8.310 nan 0.000 0.472 432 V N 2.237 122.101 119.914 -0.083 0.000 2.343 432 V HA -0.098 4.012 4.120 -0.017 0.000 0.247 432 V C 3.001 179.005 176.094 -0.149 0.000 1.051 432 V CA 1.725 63.986 62.300 -0.066 0.000 1.036 432 V CB -1.496 30.328 31.823 0.002 0.000 0.654 432 V HN 0.629 nan 8.190 nan 0.000 0.451 433 A N -0.229 122.451 122.820 -0.233 0.000 1.877 433 A HA -0.223 4.087 4.320 -0.017 0.000 0.216 433 A C 2.502 179.836 177.584 -0.417 0.000 1.186 433 A CA 2.297 54.143 52.037 -0.318 0.000 0.620 433 A CB -0.873 17.930 19.000 -0.329 0.000 0.822 433 A HN 0.492 nan 8.150 nan 0.000 0.443 434 S N -0.225 115.131 115.700 -0.575 0.000 2.365 434 S HA -0.283 4.177 4.470 -0.017 0.000 0.225 434 S C 2.132 176.434 174.600 -0.496 0.000 1.039 434 S CA 1.859 59.734 58.200 -0.541 0.000 1.033 434 S CB -0.440 62.442 63.200 -0.531 0.000 0.887 434 S HN 0.705 nan 8.310 nan 0.000 0.447 435 Q N -0.247 119.323 119.800 -0.383 0.000 2.096 435 Q HA -0.137 4.193 4.340 -0.017 0.000 0.204 435 Q C 2.502 178.368 176.000 -0.222 0.000 0.982 435 Q CA 1.585 57.188 55.803 -0.333 0.000 0.850 435 Q CB -0.470 28.225 28.738 -0.071 0.000 0.901 435 Q HN 0.555 nan 8.270 nan 0.000 0.422 436 C N 0.315 119.521 119.300 -0.157 0.000 2.422 436 C HA -0.086 4.364 4.460 -0.017 0.000 0.279 436 C C 2.139 177.045 174.990 -0.139 0.000 1.305 436 C CA 0.541 59.516 59.018 -0.072 0.000 1.757 436 C CB -0.740 26.964 27.740 -0.061 0.000 1.962 436 C HN 0.443 nan 8.230 nan 0.000 0.499 437 L N -0.322 120.710 121.223 -0.319 0.000 2.611 437 L HA 0.097 4.427 4.340 -0.017 0.000 0.229 437 L C 0.462 177.290 176.870 -0.070 0.000 1.137 437 L CA -0.115 54.466 54.840 -0.432 0.000 0.901 437 L CB -0.719 41.040 42.059 -0.500 0.000 1.098 437 L HN 0.447 nan 8.230 nan 0.000 0.456 438 H N 1.929 121.026 119.070 0.046 0.000 3.231 438 H HA -0.083 4.464 4.556 -0.016 0.000 0.280 438 H C 1.126 176.573 175.328 0.199 0.000 0.901 438 H CA 0.418 56.525 56.048 0.098 0.000 1.414 438 H CB 0.618 30.421 29.762 0.068 0.000 1.433 438 H HN 0.259 nan 8.280 nan 0.000 0.549 439 E N 3.280 123.654 120.200 0.289 0.000 2.171 439 E HA -0.146 4.194 4.350 -0.017 0.000 0.197 439 E C 0.040 176.711 176.600 0.119 0.000 0.997 439 E CA 1.155 57.670 56.400 0.192 0.000 0.810 439 E CB 0.210 29.986 29.700 0.127 0.000 0.738 439 E HN 0.529 nan 8.360 nan 0.000 0.467 440 K N 1.889 122.361 120.400 0.119 0.000 2.267 440 K HA 0.103 4.413 4.320 -0.017 0.000 0.282 440 K C 1.143 177.780 176.600 0.062 0.000 1.078 440 K CA -0.158 56.161 56.287 0.054 0.000 0.903 440 K CB 0.894 33.398 32.500 0.007 0.000 1.111 440 K HN 0.025 nan 8.250 nan 0.000 0.475 441 K N 1.757 122.187 120.400 0.050 0.000 2.218 441 K HA -0.203 4.107 4.320 -0.017 0.000 0.205 441 K C 0.872 177.500 176.600 0.047 0.000 1.046 441 K CA 1.278 57.601 56.287 0.061 0.000 0.933 441 K CB -0.019 32.499 32.500 0.031 0.000 0.728 441 K HN 0.351 nan 8.250 nan 0.000 0.454 442 N N 1.091 119.800 118.700 0.015 0.000 2.457 442 N HA -0.022 4.708 4.740 -0.017 0.000 0.180 442 N C 0.979 176.477 175.510 -0.021 0.000 1.050 442 N CA 0.757 53.806 53.050 -0.001 0.000 0.906 442 N CB 0.177 38.656 38.487 -0.013 0.000 0.968 442 N HN 0.369 nan 8.380 nan 0.000 0.445 443 K N 0.533 120.900 120.400 -0.054 0.000 2.459 443 K HA 0.101 4.411 4.320 -0.017 0.000 0.193 443 K C 0.317 176.902 176.600 -0.027 0.000 1.030 443 K CA 0.077 56.257 56.287 -0.178 0.000 1.026 443 K CB 0.387 32.603 32.500 -0.473 0.000 0.809 443 K HN 0.075 nan 8.250 nan 0.000 0.504 444 R N 2.106 122.678 120.500 0.120 0.000 2.441 444 R HA 0.126 4.456 4.340 -0.017 0.000 0.284 444 R C -2.286 174.095 176.300 0.135 0.000 1.070 444 R CA -1.669 54.556 56.100 0.209 0.000 1.047 444 R CB 0.252 30.665 30.300 0.189 0.000 1.016 444 R HN -0.006 nan 8.270 nan 0.000 0.477 445 P HA -0.040 nan 4.420 nan 0.000 0.269 445 P C -0.948 176.401 177.300 0.081 0.000 1.209 445 P CA -0.277 62.877 63.100 0.089 0.000 0.776 445 P CB 0.489 32.237 31.700 0.080 0.000 0.876 446 D N 1.216 121.653 120.400 0.060 0.000 2.371 446 D HA -0.045 4.585 4.640 -0.017 0.000 0.242 446 D C 1.105 177.435 176.300 0.049 0.000 1.218 446 D CA -0.487 53.549 54.000 0.060 0.000 0.945 446 D CB 0.325 41.149 40.800 0.040 0.000 1.137 446 D HN 0.152 nan 8.370 nan 0.000 0.464 447 I N -0.133 120.468 120.570 0.051 0.000 2.361 447 I HA -0.186 3.974 4.170 -0.017 0.000 0.251 447 I C 2.050 178.141 176.117 -0.042 0.000 1.133 447 I CA 1.563 62.846 61.300 -0.028 0.000 1.413 447 I CB -0.469 37.462 38.000 -0.116 0.000 1.073 447 I HN 0.464 nan 8.210 nan 0.000 0.424 448 K N 0.628 121.017 120.400 -0.019 0.000 2.097 448 K HA -0.216 4.095 4.320 -0.017 0.000 0.205 448 K C 2.129 178.728 176.600 -0.002 0.000 1.050 448 K CA 1.334 57.610 56.287 -0.018 0.000 0.938 448 K CB -0.202 32.290 32.500 -0.013 0.000 0.718 448 K HN 0.109 nan 8.250 nan 0.000 0.442 449 K N 0.045 120.452 120.400 0.011 0.000 2.057 449 K HA -0.021 4.289 4.320 -0.017 0.000 0.206 449 K C 1.671 178.289 176.600 0.029 0.000 1.050 449 K CA 1.371 57.672 56.287 0.023 0.000 0.935 449 K CB -0.477 32.042 32.500 0.032 0.000 0.715 449 K HN 0.003 nan 8.250 nan 0.000 0.439 450 V N 1.448 121.382 119.914 0.033 0.000 2.255 450 V HA -0.300 3.810 4.120 -0.017 0.000 0.247 450 V C 2.469 178.589 176.094 0.043 0.000 1.051 450 V CA 2.162 64.496 62.300 0.057 0.000 1.018 450 V CB -0.561 31.308 31.823 0.077 0.000 0.641 450 V HN 0.447 nan 8.190 nan 0.000 0.445 451 Q N -0.587 119.213 119.800 0.000 0.000 2.077 451 Q HA -0.323 4.007 4.340 -0.017 0.000 0.206 451 Q C 2.430 178.438 176.000 0.012 0.000 0.989 451 Q CA 2.272 58.071 55.803 -0.006 0.000 0.853 451 Q CB -0.267 28.455 28.738 -0.028 0.000 0.907 451 Q HN 0.713 nan 8.270 nan 0.000 0.418 452 Q N 0.588 120.396 119.800 0.014 0.000 2.084 452 Q HA -0.191 4.139 4.340 -0.017 0.000 0.202 452 Q C 2.052 178.068 176.000 0.027 0.000 0.978 452 Q CA 1.195 57.009 55.803 0.018 0.000 0.844 452 Q CB -0.051 28.697 28.738 0.017 0.000 0.898 452 Q HN 0.402 nan 8.270 nan 0.000 0.426 453 L N 0.299 121.542 121.223 0.035 0.000 2.109 453 L HA -0.145 4.185 4.340 -0.017 0.000 0.207 453 L C 2.442 179.340 176.870 0.046 0.000 1.086 453 L CA 0.538 55.403 54.840 0.041 0.000 0.760 453 L CB -0.278 41.808 42.059 0.044 0.000 0.910 453 L HN 0.250 nan 8.230 nan 0.000 0.437 454 L N -0.791 120.462 121.223 0.051 0.000 2.141 454 L HA -0.172 4.158 4.340 -0.017 0.000 0.209 454 L C 2.795 179.680 176.870 0.025 0.000 1.094 454 L CA 0.772 55.640 54.840 0.046 0.000 0.763 454 L CB -0.432 41.666 42.059 0.065 0.000 0.908 454 L HN 0.330 nan 8.230 nan 0.000 0.437 455 Q N 0.153 119.967 119.800 0.022 0.000 2.079 455 Q HA -0.197 4.133 4.340 -0.017 0.000 0.200 455 Q C 2.036 178.051 176.000 0.023 0.000 0.974 455 Q CA 1.422 57.234 55.803 0.016 0.000 0.840 455 Q CB -0.155 28.591 28.738 0.014 0.000 0.898 455 Q HN 0.571 nan 8.270 nan 0.000 0.430 456 E N 0.572 120.790 120.200 0.030 0.000 2.150 456 E HA -0.122 4.218 4.350 -0.017 0.000 0.193 456 E C 1.924 178.551 176.600 0.045 0.000 0.985 456 E CA 0.603 57.024 56.400 0.035 0.000 0.814 456 E CB -0.185 29.536 29.700 0.035 0.000 0.752 456 E HN 0.260 nan 8.360 nan 0.000 0.466 457 M N 0.755 120.386 119.600 0.052 0.000 2.143 457 M HA -0.195 4.275 4.480 -0.017 0.000 0.258 457 M C 1.669 178.011 176.300 0.071 0.000 1.071 457 M CA 2.161 57.504 55.300 0.072 0.000 1.088 457 M CB -0.133 32.515 32.600 0.080 0.000 1.360 457 M HN 0.163 nan 8.290 nan 0.000 0.404 458 T N -2.729 111.853 114.554 0.046 0.000 3.040 458 T HA 0.559 4.899 4.350 -0.017 0.000 0.266 458 T C 0.460 175.186 174.700 0.042 0.000 1.005 458 T CA 0.013 62.140 62.100 0.045 0.000 0.906 458 T CB -0.109 68.766 68.868 0.013 0.000 1.082 458 T HN 0.380 nan 8.240 nan 0.000 0.531 459 A N 1.989 124.832 122.820 0.037 0.000 2.462 459 A HA 0.662 4.973 4.320 -0.017 0.000 0.243 459 A C 0.659 178.263 177.584 0.033 0.000 1.076 459 A CA -0.181 51.875 52.037 0.032 0.000 0.773 459 A CB 0.151 19.168 19.000 0.028 0.000 1.010 459 A HN 0.840 nan 8.150 nan 0.000 0.493 460 S N 0.000 115.717 115.700 0.029 0.000 2.498 460 S HA 0.000 4.460 4.470 -0.017 0.000 0.327 460 S CA 0.000 58.216 58.200 0.027 0.000 1.107 460 S CB 0.000 63.217 63.200 0.029 0.000 0.593 460 S HN 0.000 nan 8.310 nan 0.000 0.517