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 1y6z_1_B DATA FIRST_RESID 2 DATA SEQUENCE LPIWKQDEKS LTENDYYSFY KNTFKAYDDP LAYVHFNVEG QISFNSILYI DATA SEQUENCE PGSLPWELSK NMFDEESRGI RLYVKRVFIN DKFSESIPRW LTFLRGIVDS DATA SEQUENCE ENXXXXXXXX XXXKSKMLSI INKRIVLKSI SMMKGLKETG GDKWTKFLNT DATA SEQUENCE FGKYLKIGVV EDKENQEEIA SLVEFYSINS GDKKTDLDSY IENMKEDQKC DATA SEQUENCE IYYISGENKK TAQNSPSLEK LKALNYDVLF SLEPIDEFCL SSLTVNKYKG DATA SEQUENCE YEVLDVN 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.630 176.870 -0.400 0.000 1.165 2 L CA 0.000 54.685 54.840 -0.258 0.000 0.813 2 L CB 0.000 41.917 42.059 -0.236 0.000 0.961 3 P HA 0.279 nan 4.420 nan 0.000 0.274 3 P C 0.978 177.695 177.300 -0.972 0.000 1.231 3 P CA -0.357 62.134 63.100 -1.015 0.000 0.790 3 P CB 1.954 32.454 31.700 -2.001 0.000 0.951 4 I N 1.442 121.507 120.570 -0.841 0.000 2.185 4 I HA -0.252 3.911 4.170 -0.011 0.000 0.246 4 I C 1.809 177.616 176.117 -0.517 0.000 1.088 4 I CA 1.574 62.482 61.300 -0.653 0.000 1.347 4 I CB -0.267 37.260 38.000 -0.789 0.000 1.041 4 I HN 0.570 nan 8.210 nan 0.000 0.415 5 W N 0.705 121.711 121.300 -0.491 0.000 2.721 5 W HA -0.011 4.642 4.660 -0.012 0.000 0.245 5 W C 1.680 178.182 176.519 -0.029 0.000 1.276 5 W CA 0.395 57.536 57.345 -0.340 0.000 1.342 5 W CB -0.552 28.718 29.460 -0.316 0.000 1.135 5 W HN -0.089 nan 8.180 nan 0.000 0.654 6 K N 0.284 120.529 120.400 -0.259 0.000 2.370 6 K HA 0.106 4.419 4.320 -0.011 0.000 0.194 6 K C 0.972 177.514 176.600 -0.097 0.000 1.070 6 K CA 0.254 56.450 56.287 -0.151 0.000 0.998 6 K CB 0.057 32.370 32.500 -0.311 0.000 0.911 6 K HN 0.159 nan 8.250 nan 0.000 0.533 7 Q N 2.050 121.771 119.800 -0.131 0.000 2.432 7 Q HA -0.001 4.332 4.340 -0.011 0.000 0.264 7 Q C -0.539 175.480 176.000 0.032 0.000 1.035 7 Q CA 0.016 55.774 55.803 -0.076 0.000 0.908 7 Q CB 0.356 29.014 28.738 -0.134 0.000 1.280 7 Q HN 0.230 nan 8.270 nan 0.000 0.455 8 D N 1.997 122.399 120.400 0.003 0.000 2.351 8 D HA -0.075 4.558 4.640 -0.011 0.000 0.251 8 D C 0.865 177.202 176.300 0.062 0.000 1.137 8 D CA -0.291 53.715 54.000 0.010 0.000 0.879 8 D CB 0.790 41.584 40.800 -0.011 0.000 1.181 8 D HN 0.604 nan 8.370 nan 0.000 0.448 9 E N 3.257 123.508 120.200 0.085 0.000 2.273 9 E HA -0.288 4.055 4.350 -0.011 0.000 0.198 9 E C 0.938 177.641 176.600 0.172 0.000 1.002 9 E CA 1.160 57.706 56.400 0.243 0.000 0.828 9 E CB -0.386 29.453 29.700 0.231 0.000 0.747 9 E HN 0.574 nan 8.360 nan 0.000 0.491 10 K N 0.441 120.889 120.400 0.079 0.000 2.211 10 K HA 0.026 4.339 4.320 -0.011 0.000 0.203 10 K C 2.244 178.874 176.600 0.050 0.000 1.050 10 K CA 1.159 57.480 56.287 0.057 0.000 0.945 10 K CB -0.036 32.478 32.500 0.024 0.000 0.732 10 K HN 0.039 nan 8.250 nan 0.000 0.451 11 S N 0.171 115.892 115.700 0.035 0.000 2.458 11 S HA 0.156 4.619 4.470 -0.011 0.000 0.223 11 S C 0.469 175.077 174.600 0.015 0.000 1.019 11 S CA -0.144 58.065 58.200 0.014 0.000 0.937 11 S CB 0.093 63.286 63.200 -0.011 0.000 0.788 11 S HN 0.077 nan 8.310 nan 0.000 0.511 12 L N 2.858 124.096 121.223 0.026 0.000 2.456 12 L HA 0.233 4.566 4.340 -0.011 0.000 0.272 12 L C 0.836 177.760 176.870 0.090 0.000 1.189 12 L CA -0.397 54.436 54.840 -0.012 0.000 0.846 12 L CB 0.488 42.459 42.059 -0.148 0.000 1.111 12 L HN 0.233 nan 8.230 nan 0.000 0.475 13 T N -2.410 112.173 114.554 0.050 0.000 2.944 13 T HA 0.165 4.508 4.350 -0.011 0.000 0.284 13 T C 0.841 175.643 174.700 0.170 0.000 1.010 13 T CA -0.807 61.351 62.100 0.097 0.000 1.025 13 T CB 1.770 70.660 68.868 0.036 0.000 1.079 13 T HN 0.716 nan 8.240 nan 0.000 0.516 14 E N 0.586 120.867 120.200 0.136 0.000 2.114 14 E HA -0.324 4.019 4.350 -0.011 0.000 0.199 14 E C 1.859 178.364 176.600 -0.158 0.000 1.008 14 E CA 1.857 58.267 56.400 0.017 0.000 0.810 14 E CB -0.194 29.409 29.700 -0.162 0.000 0.739 14 E HN 0.766 nan 8.360 nan 0.000 0.456 15 N N 0.326 118.970 118.700 -0.093 0.000 2.223 15 N HA -0.156 4.577 4.740 -0.011 0.000 0.185 15 N C 1.370 176.917 175.510 0.060 0.000 1.016 15 N CA 1.605 54.643 53.050 -0.020 0.000 0.863 15 N CB 0.024 38.520 38.487 0.015 0.000 0.983 15 N HN 0.152 nan 8.380 nan 0.000 0.429 16 D N -0.694 119.713 120.400 0.012 0.000 2.117 16 D HA -0.159 4.475 4.640 -0.011 0.000 0.197 16 D C 1.461 177.754 176.300 -0.012 0.000 0.987 16 D CA 1.140 55.111 54.000 -0.049 0.000 0.829 16 D CB -0.365 40.321 40.800 -0.191 0.000 0.961 16 D HN 0.457 nan 8.370 nan 0.000 0.460 17 Y N -0.366 119.955 120.300 0.035 0.000 2.184 17 Y HA -0.208 4.335 4.550 -0.010 0.000 0.290 17 Y C 2.371 178.497 175.900 0.376 0.000 1.129 17 Y CA 0.805 58.957 58.100 0.087 0.000 1.144 17 Y CB -0.302 37.864 38.460 -0.491 0.000 0.995 17 Y HN -0.015 nan 8.280 nan 0.000 0.513 18 Y N -0.189 120.257 120.300 0.243 0.000 2.181 18 Y HA -0.247 4.296 4.550 -0.012 0.000 0.288 18 Y C 2.675 178.695 175.900 0.200 0.000 1.146 18 Y CA 1.047 59.282 58.100 0.224 0.000 1.164 18 Y CB -1.129 37.441 38.460 0.184 0.000 0.982 18 Y HN 0.036 nan 8.280 nan 0.000 0.515 19 S N -0.075 115.818 115.700 0.321 0.000 2.368 19 S HA -0.196 4.268 4.470 -0.011 0.000 0.225 19 S C 1.901 176.587 174.600 0.143 0.000 1.030 19 S CA 1.182 59.491 58.200 0.181 0.000 0.999 19 S CB -0.866 62.410 63.200 0.127 0.000 0.844 19 S HN 0.456 nan 8.310 nan 0.000 0.459 20 F N 1.589 121.587 119.950 0.080 0.000 2.126 20 F HA -0.191 4.330 4.527 -0.011 0.000 0.299 20 F C 2.149 177.984 175.800 0.057 0.000 1.096 20 F CA 1.421 59.459 58.000 0.063 0.000 1.255 20 F CB -0.606 38.456 39.000 0.104 0.000 0.997 20 F HN 0.254 nan 8.300 nan 0.000 0.479 21 Y N 1.404 121.633 120.300 -0.118 0.000 2.114 21 Y HA -0.194 4.350 4.550 -0.010 0.000 0.284 21 Y C 2.330 178.103 175.900 -0.212 0.000 1.143 21 Y CA 2.171 60.051 58.100 -0.366 0.000 1.135 21 Y CB -0.670 37.356 38.460 -0.722 0.000 0.980 21 Y HN -0.009 nan 8.280 nan 0.000 0.499 22 K N -0.025 120.220 120.400 -0.259 0.000 2.032 22 K HA -0.186 4.127 4.320 -0.011 0.000 0.209 22 K C 1.782 178.156 176.600 -0.376 0.000 1.048 22 K CA 1.557 57.640 56.287 -0.341 0.000 0.927 22 K CB -0.306 32.126 32.500 -0.115 0.000 0.712 22 K HN 0.378 nan 8.250 nan 0.000 0.441 23 N N 0.270 118.781 118.700 -0.316 0.000 2.142 23 N HA -0.097 4.637 4.740 -0.011 0.000 0.186 23 N C 1.827 177.066 175.510 -0.452 0.000 1.023 23 N CA 1.470 54.328 53.050 -0.320 0.000 0.852 23 N CB -0.572 37.781 38.487 -0.224 0.000 0.998 23 N HN 0.160 nan 8.380 nan 0.000 0.424 24 T N 0.013 114.154 114.554 -0.689 0.000 2.770 24 T HA 0.039 4.382 4.350 -0.011 0.000 0.263 24 T C 1.273 175.416 174.700 -0.928 0.000 1.039 24 T CA 0.881 62.430 62.100 -0.918 0.000 1.142 24 T CB -0.215 67.788 68.868 -1.442 0.000 0.868 24 T HN 0.182 nan 8.240 nan 0.000 0.435 25 F N 0.863 120.496 119.950 -0.527 0.000 2.695 25 F HA 0.385 4.906 4.527 -0.011 0.000 0.303 25 F C 0.706 176.263 175.800 -0.405 0.000 1.091 25 F CA -0.509 57.226 58.000 -0.442 0.000 1.300 25 F CB -0.214 38.459 39.000 -0.545 0.000 1.071 25 F HN -0.116 nan 8.300 nan 0.000 0.578 26 K N 0.556 120.755 120.400 -0.336 0.000 3.257 26 K HA -0.171 4.142 4.320 -0.011 0.000 0.270 26 K C -0.174 176.194 176.600 -0.388 0.000 0.984 26 K CA 0.281 56.365 56.287 -0.339 0.000 0.739 26 K CB -1.517 30.856 32.500 -0.212 0.000 1.351 26 K HN 0.291 nan 8.250 nan 0.000 0.463 27 A N -0.264 122.271 122.820 -0.476 0.000 2.337 27 A HA 0.674 4.987 4.320 -0.011 0.000 0.331 27 A C 0.107 177.440 177.584 -0.419 0.000 1.137 27 A CA -0.672 51.158 52.037 -0.345 0.000 0.807 27 A CB 0.610 19.355 19.000 -0.425 0.000 1.250 27 A HN 0.288 nan 8.150 nan 0.000 0.468 28 Y N 0.108 120.455 120.300 0.080 0.000 2.422 28 Y HA 0.081 4.624 4.550 -0.011 0.000 0.291 28 Y C 0.257 176.221 175.900 0.106 0.000 1.144 28 Y CA 0.296 58.449 58.100 0.088 0.000 1.208 28 Y CB 0.228 38.754 38.460 0.111 0.000 1.195 28 Y HN 0.535 nan 8.280 nan 0.000 0.535 29 D N 1.055 121.619 120.400 0.273 0.000 2.341 29 D HA 0.057 4.691 4.640 -0.011 0.000 0.245 29 D C -0.713 175.680 176.300 0.154 0.000 1.106 29 D CA -0.127 53.988 54.000 0.191 0.000 0.905 29 D CB 0.553 41.448 40.800 0.159 0.000 1.202 29 D HN 0.051 nan 8.370 nan 0.000 0.426 30 D N 1.416 121.839 120.400 0.038 0.000 2.423 30 D HA 0.123 4.756 4.640 -0.011 0.000 0.238 30 D C -1.992 174.125 176.300 -0.306 0.000 1.142 30 D CA -0.885 52.981 54.000 -0.224 0.000 0.884 30 D CB 0.127 40.772 40.800 -0.259 0.000 1.199 30 D HN 0.109 nan 8.370 nan 0.000 0.438 31 P HA 0.031 nan 4.420 nan 0.000 0.272 31 P C 0.658 177.862 177.300 -0.160 0.000 1.230 31 P CA -0.514 62.317 63.100 -0.449 0.000 0.788 31 P CB 0.860 32.218 31.700 -0.571 0.000 0.949 32 L N 0.527 121.756 121.223 0.011 0.000 2.156 32 L HA 0.166 4.499 4.340 -0.011 0.000 0.208 32 L C 1.244 178.187 176.870 0.121 0.000 1.095 32 L CA 1.479 56.384 54.840 0.109 0.000 0.770 32 L CB -1.353 40.826 42.059 0.199 0.000 0.914 32 L HN 0.569 nan 8.230 nan 0.000 0.439 33 A N -2.571 120.314 122.820 0.108 0.000 2.586 33 A HA 0.634 4.947 4.320 -0.011 0.000 0.290 33 A C -1.819 175.850 177.584 0.141 0.000 1.086 33 A CA -0.400 51.689 52.037 0.086 0.000 0.665 33 A CB 0.998 19.980 19.000 -0.030 0.000 1.279 33 A HN 0.144 nan 8.150 nan 0.000 0.423 34 Y N -2.488 117.763 120.300 -0.082 0.000 2.656 34 Y HA 0.811 5.356 4.550 -0.010 0.000 0.334 34 Y C -1.314 174.447 175.900 -0.231 0.000 1.179 34 Y CA -1.343 56.599 58.100 -0.264 0.000 1.050 34 Y CB 1.292 39.455 38.460 -0.496 0.000 1.308 34 Y HN 1.299 nan 8.280 nan 0.000 0.456 35 V N 1.637 121.491 119.914 -0.100 0.000 2.808 35 V HA 0.452 4.565 4.120 -0.011 0.000 0.308 35 V C -1.891 174.327 176.094 0.207 0.000 1.099 35 V CA -0.383 61.897 62.300 -0.033 0.000 0.920 35 V CB 2.023 33.828 31.823 -0.030 0.000 1.014 35 V HN 1.108 nan 8.190 nan 0.000 0.425 36 H N 6.802 125.938 119.070 0.110 0.000 2.587 36 H HA 0.687 5.237 4.556 -0.010 0.000 0.325 36 H C -1.303 174.175 175.328 0.251 0.000 1.012 36 H CA -0.691 55.461 56.048 0.174 0.000 1.213 36 H CB 1.350 31.240 29.762 0.214 0.000 1.431 36 H HN 0.672 nan 8.280 nan 0.000 0.492 37 F N 2.867 122.927 119.950 0.184 0.000 2.620 37 F HA 0.556 5.078 4.527 -0.008 0.000 0.320 37 F C -1.465 174.321 175.800 -0.023 0.000 1.069 37 F CA -1.194 56.802 58.000 -0.007 0.000 0.953 37 F CB 1.574 40.567 39.000 -0.011 0.000 1.322 37 F HN 0.323 nan 8.300 nan 0.000 0.479 38 N N 1.144 119.813 118.700 -0.051 0.000 2.310 38 N HA 0.516 5.249 4.740 -0.011 0.000 0.292 38 N C -1.754 173.622 175.510 -0.223 0.000 1.049 38 N CA -0.505 52.421 53.050 -0.206 0.000 0.849 38 N CB 2.810 41.215 38.487 -0.135 0.000 1.532 38 N HN 0.509 nan 8.380 nan 0.000 0.479 39 V N 1.769 121.393 119.914 -0.483 0.000 2.459 39 V HA 0.399 4.512 4.120 -0.011 0.000 0.295 39 V C -0.481 175.460 176.094 -0.254 0.000 1.029 39 V CA -0.687 61.369 62.300 -0.406 0.000 0.874 39 V CB 1.587 32.996 31.823 -0.691 0.000 0.985 39 V HN 0.546 nan 8.190 nan 0.000 0.438 40 E N 2.945 123.070 120.200 -0.126 0.000 2.165 40 E HA 0.815 5.158 4.350 -0.011 0.000 0.266 40 E C 0.432 177.014 176.600 -0.030 0.000 0.889 40 E CA 0.024 56.384 56.400 -0.066 0.000 0.756 40 E CB 1.878 31.548 29.700 -0.050 0.000 1.131 40 E HN 0.928 nan 8.360 nan 0.000 0.411 41 G N 2.288 111.084 108.800 -0.007 0.000 2.530 41 G HA2 -0.160 3.793 3.960 -0.011 0.000 0.081 41 G HA3 -0.160 3.793 3.960 -0.011 0.000 0.081 41 G C 0.142 175.060 174.900 0.030 0.000 1.062 41 G CA 0.132 45.239 45.100 0.012 0.000 1.108 41 G HN 0.460 nan 8.290 nan 0.000 0.466 42 Q N -0.420 119.406 119.800 0.043 0.000 2.083 42 Q HA 0.526 4.860 4.340 -0.011 0.000 0.198 42 Q C 1.825 177.869 176.000 0.074 0.000 0.969 42 Q CA 2.081 57.915 55.803 0.052 0.000 0.838 42 Q CB 0.619 29.386 28.738 0.048 0.000 0.900 42 Q HN 1.151 nan 8.270 nan 0.000 0.436 43 I N -1.558 119.079 120.570 0.111 0.000 2.547 43 I HA -0.245 3.918 4.170 -0.011 0.000 0.275 43 I C -0.376 175.839 176.117 0.164 0.000 0.503 43 I CA 0.346 61.733 61.300 0.143 0.000 0.647 43 I CB -0.855 37.206 38.000 0.100 0.000 4.128 43 I HN 0.178 nan 8.210 nan 0.000 1.103 44 S N 1.882 117.652 115.700 0.118 0.000 2.481 44 S HA 0.577 5.040 4.470 -0.011 0.000 0.276 44 S C -0.522 174.182 174.600 0.175 0.000 1.247 44 S CA -0.010 58.230 58.200 0.066 0.000 1.053 44 S CB -0.023 63.203 63.200 0.044 0.000 0.925 44 S HN 0.270 nan 8.310 nan 0.000 0.491 45 F N 2.502 122.453 119.950 0.002 0.000 2.693 45 F HA 0.602 5.122 4.527 -0.012 0.000 0.309 45 F C -1.023 174.732 175.800 -0.075 0.000 1.129 45 F CA -1.262 56.714 58.000 -0.040 0.000 0.948 45 F CB 0.967 39.925 39.000 -0.071 0.000 1.315 45 F HN 0.269 nan 8.300 nan 0.000 0.447 46 N N 1.160 119.911 118.700 0.085 0.000 2.370 46 N HA 0.607 5.340 4.740 -0.011 0.000 0.303 46 N C -1.613 173.844 175.510 -0.089 0.000 1.103 46 N CA -0.669 52.368 53.050 -0.022 0.000 0.848 46 N CB 2.048 40.651 38.487 0.193 0.000 1.235 46 N HN 0.705 nan 8.380 nan 0.000 0.496 47 S N 0.843 116.346 115.700 -0.328 0.000 2.536 47 S HA 0.654 5.118 4.470 -0.011 0.000 0.271 47 S C -1.411 173.087 174.600 -0.169 0.000 1.134 47 S CA -0.651 57.324 58.200 -0.375 0.000 0.897 47 S CB 0.786 63.601 63.200 -0.642 0.000 1.094 47 S HN 0.395 nan 8.310 nan 0.000 0.473 48 I N 4.217 124.774 120.570 -0.023 0.000 2.466 48 I HA 0.500 4.663 4.170 -0.011 0.000 0.289 48 I C -1.055 175.112 176.117 0.083 0.000 1.026 48 I CA -0.653 60.678 61.300 0.051 0.000 1.078 48 I CB 1.786 39.825 38.000 0.065 0.000 1.249 48 I HN 0.400 nan 8.210 nan 0.000 0.429 49 L N 6.240 127.468 121.223 0.008 0.000 2.365 49 L HA 0.558 4.891 4.340 -0.011 0.000 0.273 49 L C -1.415 175.370 176.870 -0.142 0.000 1.000 49 L CA -0.743 54.120 54.840 0.039 0.000 0.819 49 L CB 2.056 44.182 42.059 0.113 0.000 1.284 49 L HN 0.442 nan 8.230 nan 0.000 0.418 50 Y N 2.576 122.885 120.300 0.015 0.000 2.446 50 Y HA 0.503 5.047 4.550 -0.010 0.000 0.345 50 Y C 0.003 175.817 175.900 -0.142 0.000 0.984 50 Y CA -0.601 57.460 58.100 -0.065 0.000 1.058 50 Y CB 2.248 40.581 38.460 -0.210 0.000 1.220 50 Y HN 0.332 nan 8.280 nan 0.000 0.455 51 I N 5.649 126.241 120.570 0.037 0.000 2.304 51 I HA 0.280 4.444 4.170 -0.011 0.000 0.291 51 I C -2.372 173.735 176.117 -0.017 0.000 1.018 51 I CA -2.068 59.240 61.300 0.013 0.000 1.260 51 I CB 1.175 39.224 38.000 0.082 0.000 1.390 51 I HN 0.285 nan 8.210 nan 0.000 0.475 52 P HA 0.030 nan 4.420 nan 0.000 0.270 52 P C 0.934 178.378 177.300 0.240 0.000 1.223 52 P CA -0.014 63.146 63.100 0.101 0.000 0.785 52 P CB 0.727 32.580 31.700 0.255 0.000 0.923 53 G N 0.213 109.106 108.800 0.156 0.000 2.484 53 G HA2 0.023 3.976 3.960 -0.011 0.000 0.218 53 G HA3 0.023 3.976 3.960 -0.011 0.000 0.218 53 G C 0.154 175.129 174.900 0.126 0.000 1.130 53 G CA 0.672 45.860 45.100 0.146 0.000 0.784 53 G HN 0.667 nan 8.290 nan 0.000 0.543 54 S N -1.705 114.068 115.700 0.123 0.000 2.615 54 S HA 0.528 4.991 4.470 -0.011 0.000 0.269 54 S C -1.137 173.409 174.600 -0.091 0.000 1.161 54 S CA -0.961 57.186 58.200 -0.088 0.000 0.817 54 S CB 1.548 64.675 63.200 -0.121 0.000 1.131 54 S HN 0.199 nan 8.310 nan 0.000 0.467 55 L N 2.317 123.342 121.223 -0.331 0.000 2.513 55 L HA 0.399 4.732 4.340 -0.011 0.000 0.272 55 L C -2.372 174.331 176.870 -0.278 0.000 1.187 55 L CA -0.925 53.768 54.840 -0.245 0.000 0.895 55 L CB -0.514 41.349 42.059 -0.326 0.000 1.147 55 L HN 0.511 nan 8.230 nan 0.000 0.483 56 P HA -0.036 nan 4.420 nan 0.000 0.268 56 P C -0.148 177.034 177.300 -0.196 0.000 1.208 56 P CA 0.269 63.300 63.100 -0.116 0.000 0.777 56 P CB 0.304 32.028 31.700 0.039 0.000 0.875 57 W N 0.710 122.064 121.300 0.090 0.000 2.388 57 W HA -0.108 4.545 4.660 -0.010 0.000 0.294 57 W C 1.938 178.498 176.519 0.068 0.000 1.212 57 W CA 0.814 58.201 57.345 0.071 0.000 1.271 57 W CB -0.762 28.738 29.460 0.067 0.000 1.126 57 W HN 0.465 nan 8.180 nan 0.000 0.535 58 E N 0.287 120.630 120.200 0.237 0.000 2.273 58 E HA -0.179 4.165 4.350 -0.011 0.000 0.198 58 E C 1.486 178.167 176.600 0.135 0.000 1.002 58 E CA 1.112 57.612 56.400 0.167 0.000 0.828 58 E CB -0.449 29.333 29.700 0.136 0.000 0.747 58 E HN 0.332 nan 8.360 nan 0.000 0.491 59 L N -0.656 120.631 121.223 0.107 0.000 2.959 59 L HA 0.239 4.572 4.340 -0.011 0.000 0.259 59 L C 1.468 178.373 176.870 0.057 0.000 1.185 59 L CA -0.073 54.824 54.840 0.094 0.000 0.998 59 L CB 0.512 42.641 42.059 0.118 0.000 1.337 59 L HN -0.023 nan 8.230 nan 0.000 0.555 60 S N -0.360 115.381 115.700 0.070 0.000 2.575 60 S HA 0.119 4.582 4.470 -0.011 0.000 0.215 60 S C 1.448 176.096 174.600 0.081 0.000 0.966 60 S CA 0.358 58.586 58.200 0.047 0.000 0.911 60 S CB 0.250 63.511 63.200 0.101 0.000 0.780 60 S HN 0.369 nan 8.310 nan 0.000 0.514 61 K N 0.567 121.019 120.400 0.086 0.000 2.313 61 K HA 0.253 4.567 4.320 -0.011 0.000 0.215 61 K C 0.562 177.191 176.600 0.048 0.000 1.109 61 K CA -0.089 56.242 56.287 0.073 0.000 0.895 61 K CB 0.028 32.580 32.500 0.087 0.000 1.234 61 K HN 0.187 nan 8.250 nan 0.000 0.463 62 N N 0.701 119.436 118.700 0.058 0.000 2.417 62 N HA 0.148 4.882 4.740 -0.011 0.000 0.300 62 N C 0.671 176.187 175.510 0.009 0.000 1.102 62 N CA -0.106 52.972 53.050 0.048 0.000 0.886 62 N CB 1.214 39.756 38.487 0.092 0.000 1.203 62 N HN 0.029 nan 8.380 nan 0.000 0.496 63 M N 1.276 120.827 119.600 -0.083 0.000 2.192 63 M HA -0.137 4.336 4.480 -0.011 0.000 0.259 63 M C -0.417 175.626 176.300 -0.429 0.000 1.071 63 M CA 1.767 56.868 55.300 -0.331 0.000 1.082 63 M CB -0.081 32.165 32.600 -0.591 0.000 1.373 63 M HN 0.408 nan 8.290 nan 0.000 0.408 64 F N -0.843 119.209 119.950 0.171 0.000 2.532 64 F HA 0.288 4.807 4.527 -0.012 0.000 0.321 64 F C -0.155 175.714 175.800 0.116 0.000 1.089 64 F CA -1.819 56.282 58.000 0.168 0.000 0.926 64 F CB 0.926 40.010 39.000 0.141 0.000 1.168 64 F HN -0.213 nan 8.300 nan 0.000 0.459 65 D N 1.768 122.335 120.400 0.279 0.000 2.274 65 D HA 0.112 4.745 4.640 -0.011 0.000 0.239 65 D C 0.948 177.342 176.300 0.155 0.000 1.104 65 D CA -0.295 53.811 54.000 0.176 0.000 0.840 65 D CB 0.998 41.882 40.800 0.140 0.000 1.100 65 D HN 0.747 nan 8.370 nan 0.000 0.477 66 E N 2.612 122.883 120.200 0.118 0.000 2.333 66 E HA -0.196 4.148 4.350 -0.011 0.000 0.198 66 E C 0.480 177.115 176.600 0.058 0.000 1.007 66 E CA 1.042 57.491 56.400 0.082 0.000 0.845 66 E CB 0.027 29.766 29.700 0.065 0.000 0.766 66 E HN 0.622 nan 8.360 nan 0.000 0.507 67 E N 0.572 120.811 120.200 0.066 0.000 2.340 67 E HA 0.034 4.377 4.350 -0.011 0.000 0.194 67 E C 0.046 176.673 176.600 0.046 0.000 0.996 67 E CA 0.101 56.532 56.400 0.050 0.000 0.869 67 E CB 0.278 30.012 29.700 0.058 0.000 0.835 67 E HN 0.044 nan 8.360 nan 0.000 0.493 68 S N 1.320 117.056 115.700 0.061 0.000 3.242 68 S HA -0.182 4.282 4.470 -0.011 0.000 0.357 68 S C 0.799 175.427 174.600 0.048 0.000 0.897 68 S CA -0.070 58.161 58.200 0.051 0.000 1.349 68 S CB -0.410 62.801 63.200 0.018 0.000 0.981 68 S HN 0.212 nan 8.310 nan 0.000 0.558 69 R N 1.869 122.411 120.500 0.070 0.000 1.895 69 R HA 0.304 4.637 4.340 -0.011 0.000 0.164 69 R C 2.410 178.774 176.300 0.108 0.000 1.151 69 R CA 1.206 57.362 56.100 0.094 0.000 1.395 69 R CB -1.524 28.842 30.300 0.111 0.000 0.735 69 R HN 1.028 nan 8.270 nan 0.000 0.568 70 G N 1.295 110.166 108.800 0.119 0.000 4.300 70 G HA2 -0.328 3.625 3.960 -0.011 0.000 0.222 70 G HA3 -0.328 3.625 3.960 -0.011 0.000 0.222 70 G C 0.385 175.377 174.900 0.154 0.000 1.344 70 G CA 0.767 45.912 45.100 0.076 0.000 1.014 70 G HN 0.358 nan 8.290 nan 0.000 0.641 71 I N 1.944 122.617 120.570 0.171 0.000 2.321 71 I HA 0.410 4.574 4.170 -0.011 0.000 0.291 71 I C 0.473 176.747 176.117 0.262 0.000 0.998 71 I CA -0.625 60.817 61.300 0.237 0.000 1.227 71 I CB 1.556 39.692 38.000 0.227 0.000 1.368 71 I HN 0.144 nan 8.210 nan 0.000 0.466 72 R N 5.429 126.096 120.500 0.278 0.000 2.221 72 R HA 0.423 4.756 4.340 -0.011 0.000 0.327 72 R C -0.719 175.592 176.300 0.018 0.000 1.033 72 R CA -0.784 55.444 56.100 0.213 0.000 0.887 72 R CB 1.310 31.732 30.300 0.203 0.000 1.057 72 R HN 0.420 nan 8.270 nan 0.000 0.455 73 L N 3.911 125.059 121.223 -0.124 0.000 2.292 73 L HA 0.339 4.672 4.340 -0.011 0.000 0.284 73 L C -1.357 175.305 176.870 -0.347 0.000 1.065 73 L CA -0.060 54.614 54.840 -0.276 0.000 0.806 73 L CB 0.391 42.295 42.059 -0.259 0.000 1.175 73 L HN 0.421 nan 8.230 nan 0.000 0.431 74 Y N 3.483 123.678 120.300 -0.175 0.000 2.468 74 Y HA 0.688 5.231 4.550 -0.011 0.000 0.342 74 Y C -0.344 175.513 175.900 -0.072 0.000 1.021 74 Y CA -0.838 57.224 58.100 -0.063 0.000 1.079 74 Y CB 2.161 40.595 38.460 -0.043 0.000 1.226 74 Y HN 0.298 nan 8.280 nan 0.000 0.460 75 V N 2.669 122.655 119.914 0.120 0.000 2.604 75 V HA 0.276 4.390 4.120 -0.011 0.000 0.305 75 V C -0.357 175.823 176.094 0.142 0.000 1.043 75 V CA -1.955 60.398 62.300 0.088 0.000 0.888 75 V CB 1.646 33.486 31.823 0.029 0.000 0.995 75 V HN 0.787 nan 8.190 nan 0.000 0.429 76 K N 4.006 124.488 120.400 0.136 0.000 3.078 76 K HA -0.274 4.039 4.320 -0.011 0.000 0.261 76 K C 0.642 177.353 176.600 0.184 0.000 0.947 76 K CA 0.842 57.211 56.287 0.137 0.000 0.702 76 K CB -1.134 31.420 32.500 0.091 0.000 1.318 76 K HN 0.787 nan 8.250 nan 0.000 0.473 77 R N -3.700 116.974 120.500 0.291 0.000 3.954 77 R HA -0.195 4.138 4.340 -0.011 0.000 0.422 77 R C 0.331 176.897 176.300 0.444 0.000 1.091 77 R CA 1.290 57.626 56.100 0.394 0.000 1.168 77 R CB -2.382 28.047 30.300 0.215 0.000 1.752 77 R HN 0.380 nan 8.270 nan 0.000 0.547 78 V N -1.332 118.799 119.914 0.360 0.000 2.439 78 V HA 0.561 4.674 4.120 -0.011 0.000 0.282 78 V C 0.346 176.641 176.094 0.335 0.000 1.039 78 V CA -0.995 61.506 62.300 0.334 0.000 0.913 78 V CB 1.227 33.150 31.823 0.168 0.000 0.983 78 V HN 0.093 nan 8.190 nan 0.000 0.460 79 F N 5.404 125.431 119.950 0.128 0.000 2.578 79 F HA 0.376 4.896 4.527 -0.012 0.000 0.381 79 F C 0.900 176.578 175.800 -0.204 0.000 1.069 79 F CA -0.454 57.348 58.000 -0.329 0.000 1.231 79 F CB 0.374 39.193 39.000 -0.301 0.000 1.086 79 F HN 0.563 nan 8.300 nan 0.000 0.564 80 I N 3.380 123.381 120.570 -0.947 0.000 2.726 80 I HA 0.067 4.231 4.170 -0.011 0.000 0.243 80 I C -0.204 175.269 176.117 -1.073 0.000 1.082 80 I CA 0.340 61.191 61.300 -0.748 0.000 1.447 80 I CB -0.260 37.502 38.000 -0.398 0.000 1.250 80 I HN 0.688 nan 8.210 nan 0.000 0.453 81 N N 0.011 118.007 118.700 -1.173 0.000 3.185 81 N HA 0.041 4.775 4.740 -0.011 0.000 0.238 81 N C -1.407 173.935 175.510 -0.280 0.000 1.451 81 N CA -0.669 51.902 53.050 -0.798 0.000 0.888 81 N CB 0.440 38.738 38.487 -0.316 0.000 1.413 81 N HN -0.010 nan 8.380 nan 0.000 0.511 82 D N -1.255 119.208 120.400 0.104 0.000 2.722 82 D HA 0.209 4.842 4.640 -0.011 0.000 0.239 82 D C -0.427 175.957 176.300 0.140 0.000 1.249 82 D CA -0.257 53.874 54.000 0.217 0.000 0.830 82 D CB -0.006 40.966 40.800 0.285 0.000 1.025 82 D HN 0.630 nan 8.370 nan 0.000 0.486 83 K N -0.413 120.041 120.400 0.091 0.000 2.564 83 K HA 0.160 4.473 4.320 -0.011 0.000 0.205 83 K C 0.351 176.986 176.600 0.059 0.000 1.053 83 K CA -0.474 55.849 56.287 0.060 0.000 1.072 83 K CB 0.099 32.609 32.500 0.016 0.000 0.822 83 K HN -0.013 nan 8.250 nan 0.000 0.497 84 F N 1.457 121.384 119.950 -0.037 0.000 2.365 84 F HA -0.114 4.405 4.527 -0.012 0.000 0.300 84 F C 1.712 177.476 175.800 -0.060 0.000 1.090 84 F CA 1.185 59.150 58.000 -0.057 0.000 1.408 84 F CB 0.237 39.200 39.000 -0.061 0.000 1.060 84 F HN -0.048 nan 8.300 nan 0.000 0.534 85 S N -0.048 115.635 115.700 -0.028 0.000 2.469 85 S HA -0.174 4.289 4.470 -0.011 0.000 0.238 85 S C 1.718 176.217 174.600 -0.169 0.000 0.998 85 S CA 0.981 59.116 58.200 -0.108 0.000 0.957 85 S CB -0.402 62.772 63.200 -0.044 0.000 0.764 85 S HN 0.518 nan 8.310 nan 0.000 0.514 86 E N 1.072 121.175 120.200 -0.161 0.000 2.333 86 E HA -0.102 4.242 4.350 -0.011 0.000 0.198 86 E C 1.850 178.330 176.600 -0.199 0.000 1.007 86 E CA 1.241 57.554 56.400 -0.146 0.000 0.845 86 E CB -0.043 29.590 29.700 -0.113 0.000 0.766 86 E HN 0.628 nan 8.360 nan 0.000 0.507 87 S N 0.089 115.596 115.700 -0.321 0.000 2.524 87 S HA 0.093 4.556 4.470 -0.011 0.000 0.215 87 S C 0.924 175.357 174.600 -0.278 0.000 0.986 87 S CA -0.560 57.447 58.200 -0.322 0.000 0.911 87 S CB -0.348 62.585 63.200 -0.446 0.000 0.805 87 S HN 0.264 nan 8.310 nan 0.000 0.501 88 I N -0.764 119.641 120.570 -0.274 0.000 2.783 88 I HA 0.632 4.795 4.170 -0.011 0.000 0.312 88 I C -3.010 173.007 176.117 -0.167 0.000 0.988 88 I CA -2.888 58.288 61.300 -0.207 0.000 1.182 88 I CB 0.283 38.158 38.000 -0.209 0.000 1.368 88 I HN -0.240 nan 8.210 nan 0.000 0.511 89 P HA 0.029 nan 4.420 nan 0.000 0.264 89 P C -0.025 177.200 177.300 -0.126 0.000 1.183 89 P CA -0.056 63.012 63.100 -0.053 0.000 0.763 89 P CB 0.456 32.205 31.700 0.081 0.000 0.807 90 R N 4.270 124.761 120.500 -0.015 0.000 2.280 90 R HA -0.059 4.274 4.340 -0.011 0.000 0.207 90 R C 1.630 178.094 176.300 0.274 0.000 1.043 90 R CA 0.805 56.913 56.100 0.013 0.000 1.006 90 R CB -0.675 29.517 30.300 -0.180 0.000 0.885 90 R HN 0.611 nan 8.270 nan 0.000 0.467 91 W N 1.032 122.480 121.300 0.246 0.000 2.468 91 W HA -0.034 4.618 4.660 -0.013 0.000 0.262 91 W C 0.375 177.077 176.519 0.305 0.000 1.241 91 W CA 0.191 57.798 57.345 0.438 0.000 1.232 91 W CB -0.380 29.290 29.460 0.349 0.000 1.124 91 W HN 0.058 nan 8.180 nan 0.000 0.597 92 L N 1.541 122.341 121.223 -0.706 0.000 2.653 92 L HA 0.040 4.373 4.340 -0.011 0.000 0.231 92 L C 2.541 178.959 176.870 -0.753 0.000 1.153 92 L CA 0.396 54.626 54.840 -1.017 0.000 0.933 92 L CB -0.464 40.924 42.059 -1.118 0.000 1.175 92 L HN -0.088 nan 8.230 nan 0.000 0.473 93 T N 0.537 114.875 114.554 -0.361 0.000 2.897 93 T HA -0.217 4.126 4.350 -0.011 0.000 0.271 93 T C 1.623 176.132 174.700 -0.318 0.000 1.084 93 T CA 1.747 63.721 62.100 -0.211 0.000 1.123 93 T CB -0.214 68.706 68.868 0.087 0.000 0.865 93 T HN 0.536 nan 8.240 nan 0.000 0.496 94 F N 0.459 120.117 119.950 -0.486 0.000 2.558 94 F HA 0.398 4.917 4.527 -0.012 0.000 0.298 94 F C 0.562 176.118 175.800 -0.407 0.000 1.119 94 F CA -0.488 57.217 58.000 -0.492 0.000 1.451 94 F CB -0.776 37.793 39.000 -0.718 0.000 1.091 94 F HN 0.010 nan 8.300 nan 0.000 0.563 95 L N 2.522 123.218 121.223 -0.879 0.000 2.461 95 L HA 0.247 4.581 4.340 -0.011 0.000 0.272 95 L C 0.262 176.953 176.870 -0.297 0.000 1.197 95 L CA -0.180 54.328 54.840 -0.553 0.000 0.836 95 L CB 0.324 42.054 42.059 -0.548 0.000 1.105 95 L HN 0.105 nan 8.230 nan 0.000 0.477 96 R N 1.787 122.140 120.500 -0.246 0.000 2.670 96 R HA 0.814 5.147 4.340 -0.011 0.000 0.289 96 R C -0.199 175.962 176.300 -0.232 0.000 0.965 96 R CA -0.626 55.207 56.100 -0.446 0.000 0.899 96 R CB 1.911 31.703 30.300 -0.848 0.000 1.173 96 R HN 0.854 nan 8.270 nan 0.000 0.456 97 G N 0.956 109.746 108.800 -0.017 0.000 2.342 97 G HA2 0.416 4.369 3.960 -0.011 0.000 0.297 97 G HA3 0.416 4.369 3.960 -0.011 0.000 0.297 97 G C -1.719 173.493 174.900 0.521 0.000 1.313 97 G CA -0.628 44.719 45.100 0.413 0.000 0.830 97 G HN 0.483 nan 8.290 nan 0.000 0.506 98 I N -2.255 118.513 120.570 0.329 0.000 2.828 98 I HA 0.886 5.049 4.170 -0.011 0.000 0.302 98 I C -0.900 175.146 176.117 -0.119 0.000 1.101 98 I CA -1.419 59.953 61.300 0.119 0.000 1.031 98 I CB 2.335 40.319 38.000 -0.028 0.000 1.231 98 I HN 0.457 nan 8.210 nan 0.000 0.427 99 V N 3.686 123.458 119.914 -0.237 0.000 2.531 99 V HA 0.503 4.616 4.120 -0.011 0.000 0.301 99 V C -1.281 174.617 176.094 -0.327 0.000 1.034 99 V CA -0.242 61.846 62.300 -0.354 0.000 0.865 99 V CB 1.544 32.991 31.823 -0.626 0.000 0.995 99 V HN 0.845 nan 8.190 nan 0.000 0.424 100 D N 2.772 122.991 120.400 -0.302 0.000 2.440 100 D HA 0.382 5.015 4.640 -0.011 0.000 0.239 100 D C -0.432 175.893 176.300 0.042 0.000 1.084 100 D CA 0.148 54.068 54.000 -0.133 0.000 0.843 100 D CB 1.992 42.706 40.800 -0.144 0.000 1.097 100 D HN 0.465 nan 8.370 nan 0.000 0.531 101 S N 2.594 118.313 115.700 0.032 0.000 2.541 101 S HA 0.151 4.614 4.470 -0.011 0.000 0.283 101 S C 1.044 175.701 174.600 0.095 0.000 1.196 101 S CA -0.468 57.778 58.200 0.077 0.000 1.062 101 S CB 1.620 64.817 63.200 -0.006 0.000 1.009 101 S HN 0.459 nan 8.310 nan 0.000 0.502 102 E N 2.868 123.132 120.200 0.107 0.000 2.274 102 E HA 0.076 4.419 4.350 -0.011 0.000 0.194 102 E C -0.014 176.625 176.600 0.065 0.000 0.996 102 E CA 1.110 57.561 56.400 0.084 0.000 0.840 102 E CB 0.176 29.922 29.700 0.077 0.000 0.772 102 E HN 0.520 nan 8.360 nan 0.000 0.491 116 S N 0.452 116.143 115.700 -0.015 0.000 2.576 116 S HA 0.255 4.718 4.470 -0.011 0.000 0.276 116 S C 0.317 174.920 174.600 0.004 0.000 1.339 116 S CA -0.824 57.375 58.200 -0.001 0.000 1.039 116 S CB 0.708 63.913 63.200 0.007 0.000 0.902 116 S HN 0.203 nan 8.310 nan 0.000 0.516 117 K N 2.572 122.978 120.400 0.010 0.000 2.449 117 K HA 0.211 4.524 4.320 -0.011 0.000 0.237 117 K C 0.004 176.620 176.600 0.027 0.000 1.265 117 K CA -0.054 56.243 56.287 0.016 0.000 1.193 117 K CB -0.482 32.028 32.500 0.016 0.000 1.515 117 K HN 0.801 nan 8.250 nan 0.000 0.259 118 M N -0.117 119.501 119.600 0.031 0.000 1.402 118 M HA -0.073 4.400 4.480 -0.011 0.000 0.178 118 M C 0.422 176.746 176.300 0.040 0.000 0.875 118 M CA 0.393 55.719 55.300 0.043 0.000 0.700 118 M CB -0.421 32.203 32.600 0.039 0.000 1.694 118 M HN 0.303 nan 8.290 nan 0.000 0.660 119 L N 1.016 122.258 121.223 0.032 0.000 2.141 119 L HA 0.021 4.354 4.340 -0.011 0.000 0.209 119 L C 2.200 179.081 176.870 0.018 0.000 1.094 119 L CA 2.472 57.337 54.840 0.043 0.000 0.763 119 L CB -0.512 41.557 42.059 0.017 0.000 0.908 119 L HN 0.512 nan 8.230 nan 0.000 0.437 120 S N -0.680 115.023 115.700 0.005 0.000 2.382 120 S HA -0.177 4.286 4.470 -0.011 0.000 0.228 120 S C 2.015 176.631 174.600 0.028 0.000 1.027 120 S CA 1.632 59.834 58.200 0.002 0.000 0.991 120 S CB -0.366 62.837 63.200 0.005 0.000 0.823 120 S HN 0.459 nan 8.310 nan 0.000 0.469 121 I N 1.000 121.598 120.570 0.048 0.000 2.179 121 I HA -0.164 3.999 4.170 -0.011 0.000 0.242 121 I C 2.097 178.271 176.117 0.096 0.000 1.088 121 I CA 1.214 62.564 61.300 0.083 0.000 1.357 121 I CB -0.290 37.773 38.000 0.106 0.000 1.051 121 I HN 0.326 nan 8.210 nan 0.000 0.409 122 I N 0.641 121.222 120.570 0.018 0.000 2.179 122 I HA -0.335 3.828 4.170 -0.011 0.000 0.242 122 I C 2.084 178.200 176.117 -0.002 0.000 1.088 122 I CA 1.854 63.054 61.300 -0.167 0.000 1.357 122 I CB -0.699 37.040 38.000 -0.434 0.000 1.051 122 I HN 0.312 nan 8.210 nan 0.000 0.409 123 N N 0.685 119.411 118.700 0.044 0.000 2.061 123 N HA -0.264 4.469 4.740 -0.011 0.000 0.193 123 N C 1.930 177.468 175.510 0.047 0.000 1.030 123 N CA 1.276 54.345 53.050 0.031 0.000 0.856 123 N CB -0.149 38.311 38.487 -0.046 0.000 1.023 123 N HN 0.295 nan 8.380 nan 0.000 0.424 124 K N 0.920 121.354 120.400 0.057 0.000 2.063 124 K HA -0.124 4.189 4.320 -0.011 0.000 0.208 124 K C 2.009 178.661 176.600 0.087 0.000 1.048 124 K CA 1.114 57.441 56.287 0.067 0.000 0.928 124 K CB 0.119 32.658 32.500 0.066 0.000 0.713 124 K HN -0.025 nan 8.250 nan 0.000 0.442 125 R N 0.869 121.455 120.500 0.143 0.000 2.075 125 R HA 0.043 4.376 4.340 -0.011 0.000 0.232 125 R C 2.084 178.464 176.300 0.133 0.000 1.126 125 R CA 0.980 57.189 56.100 0.182 0.000 0.963 125 R CB -0.479 30.093 30.300 0.452 0.000 0.858 125 R HN 0.274 nan 8.270 nan 0.000 0.435 126 I N -0.283 120.412 120.570 0.207 0.000 2.163 126 I HA -0.291 3.873 4.170 -0.011 0.000 0.243 126 I C 1.904 178.040 176.117 0.032 0.000 1.085 126 I CA 1.249 62.657 61.300 0.181 0.000 1.347 126 I CB -0.250 37.856 38.000 0.176 0.000 1.044 126 I HN -0.052 nan 8.210 nan 0.000 0.408 127 V N 1.105 121.031 119.914 0.019 0.000 2.295 127 V HA -0.269 3.845 4.120 -0.011 0.000 0.246 127 V C 2.373 178.491 176.094 0.040 0.000 1.049 127 V CA 1.631 63.938 62.300 0.012 0.000 1.024 127 V CB -0.555 31.306 31.823 0.064 0.000 0.648 127 V HN 0.364 nan 8.190 nan 0.000 0.447 128 L N -0.558 120.679 121.223 0.023 0.000 2.042 128 L HA -0.166 4.167 4.340 -0.011 0.000 0.210 128 L C 2.704 179.527 176.870 -0.077 0.000 1.076 128 L CA 1.441 56.278 54.840 -0.006 0.000 0.749 128 L CB -0.726 41.326 42.059 -0.011 0.000 0.893 128 L HN 0.251 nan 8.230 nan 0.000 0.432 129 K N -0.139 120.155 120.400 -0.177 0.000 2.097 129 K HA -0.060 4.253 4.320 -0.011 0.000 0.205 129 K C 2.302 178.818 176.600 -0.140 0.000 1.050 129 K CA 1.147 57.263 56.287 -0.285 0.000 0.938 129 K CB -0.196 31.916 32.500 -0.647 0.000 0.718 129 K HN 0.216 nan 8.250 nan 0.000 0.442 130 S N 1.423 117.077 115.700 -0.076 0.000 2.368 130 S HA -0.030 4.433 4.470 -0.011 0.000 0.224 130 S C 2.101 176.726 174.600 0.042 0.000 1.029 130 S CA 0.849 59.023 58.200 -0.043 0.000 0.988 130 S CB -0.180 62.954 63.200 -0.109 0.000 0.838 130 S HN 0.202 nan 8.310 nan 0.000 0.462 131 I N 1.182 121.813 120.570 0.101 0.000 2.226 131 I HA -0.177 3.986 4.170 -0.011 0.000 0.245 131 I C 2.678 178.826 176.117 0.051 0.000 1.100 131 I CA 1.207 62.599 61.300 0.154 0.000 1.374 131 I CB -0.421 37.690 38.000 0.185 0.000 1.057 131 I HN 0.304 nan 8.210 nan 0.000 0.413 132 S N 0.736 116.428 115.700 -0.014 0.000 2.383 132 S HA -0.236 4.227 4.470 -0.011 0.000 0.227 132 S C 2.166 176.716 174.600 -0.083 0.000 1.026 132 S CA 1.439 59.604 58.200 -0.058 0.000 0.981 132 S CB -0.284 62.864 63.200 -0.087 0.000 0.818 132 S HN 0.397 nan 8.310 nan 0.000 0.472 133 M N 0.525 120.074 119.600 -0.086 0.000 2.080 133 M HA -0.127 4.346 4.480 -0.011 0.000 0.260 133 M C 2.097 178.332 176.300 -0.107 0.000 1.068 133 M CA 2.026 57.262 55.300 -0.106 0.000 1.109 133 M CB -0.251 32.289 32.600 -0.100 0.000 1.342 133 M HN 0.397 nan 8.290 nan 0.000 0.405 134 M N -0.417 119.146 119.600 -0.061 0.000 2.229 134 M HA -0.162 4.311 4.480 -0.011 0.000 0.264 134 M C 1.980 178.213 176.300 -0.111 0.000 1.063 134 M CA 1.455 56.727 55.300 -0.046 0.000 1.114 134 M CB -0.327 32.358 32.600 0.142 0.000 1.387 134 M HN 0.195 nan 8.290 nan 0.000 0.420 135 K N 0.165 120.500 120.400 -0.109 0.000 2.155 135 K HA -0.030 4.283 4.320 -0.011 0.000 0.203 135 K C 2.140 178.591 176.600 -0.249 0.000 1.052 135 K CA 1.267 57.433 56.287 -0.202 0.000 0.948 135 K CB -0.359 32.072 32.500 -0.115 0.000 0.728 135 K HN 0.445 nan 8.250 nan 0.000 0.448 136 G N 1.616 110.307 108.800 -0.183 0.000 2.418 136 G HA2 -0.238 3.715 3.960 -0.011 0.000 0.217 136 G HA3 -0.238 3.715 3.960 -0.011 0.000 0.217 136 G C 1.439 176.226 174.900 -0.189 0.000 1.158 136 G CA 0.385 45.382 45.100 -0.171 0.000 0.771 136 G HN 0.130 nan 8.290 nan 0.000 0.545 137 L N 0.637 121.749 121.223 -0.184 0.000 2.056 137 L HA 0.116 4.449 4.340 -0.011 0.000 0.207 137 L C 2.682 179.419 176.870 -0.223 0.000 1.078 137 L CA 2.189 56.970 54.840 -0.098 0.000 0.749 137 L CB -0.440 41.625 42.059 0.011 0.000 0.901 137 L HN 0.243 nan 8.230 nan 0.000 0.433 138 K N -0.756 119.185 120.400 -0.764 0.000 2.032 138 K HA -0.271 4.043 4.320 -0.011 0.000 0.209 138 K C 2.121 178.347 176.600 -0.623 0.000 1.048 138 K CA 1.799 57.254 56.287 -1.386 0.000 0.927 138 K CB -0.078 31.395 32.500 -1.711 0.000 0.712 138 K HN 0.262 nan 8.250 nan 0.000 0.441 139 E N 0.033 119.994 120.200 -0.398 0.000 2.047 139 E HA -0.142 4.201 4.350 -0.011 0.000 0.191 139 E C 1.845 178.352 176.600 -0.154 0.000 0.987 139 E CA 2.086 58.347 56.400 -0.233 0.000 0.799 139 E CB -0.212 29.383 29.700 -0.176 0.000 0.752 139 E HN 0.539 nan 8.360 nan 0.000 0.449 140 T N -2.217 112.260 114.554 -0.129 0.000 2.837 140 T HA 0.164 4.507 4.350 -0.011 0.000 0.242 140 T C 1.364 176.050 174.700 -0.024 0.000 1.044 140 T CA 0.412 62.473 62.100 -0.065 0.000 1.202 140 T CB -1.277 67.560 68.868 -0.053 0.000 0.905 140 T HN 0.196 nan 8.240 nan 0.000 0.413 141 G N 0.302 109.106 108.800 0.007 0.000 2.497 141 G HA2 0.356 4.309 3.960 -0.011 0.000 0.228 141 G HA3 0.356 4.309 3.960 -0.011 0.000 0.228 141 G C 0.770 175.734 174.900 0.107 0.000 1.190 141 G CA -0.024 45.132 45.100 0.093 0.000 0.857 141 G HN 0.850 nan 8.290 nan 0.000 0.526 142 G N 0.694 109.578 108.800 0.139 0.000 2.561 142 G HA2 0.076 4.029 3.960 -0.011 0.000 0.197 142 G HA3 0.076 4.029 3.960 -0.011 0.000 0.197 142 G C 1.188 176.196 174.900 0.179 0.000 1.250 142 G CA 1.132 46.319 45.100 0.145 0.000 0.703 142 G HN 0.643 nan 8.290 nan 0.000 0.625 143 D N 1.261 121.739 120.400 0.130 0.000 2.123 143 D HA -0.033 4.600 4.640 -0.011 0.000 0.200 143 D C 1.955 178.330 176.300 0.126 0.000 0.976 143 D CA 0.815 54.881 54.000 0.109 0.000 0.831 143 D CB -0.257 40.592 40.800 0.081 0.000 0.974 143 D HN 0.318 nan 8.370 nan 0.000 0.469 144 K N -0.166 120.325 120.400 0.152 0.000 2.097 144 K HA -0.108 4.206 4.320 -0.011 0.000 0.206 144 K C 2.061 178.808 176.600 0.245 0.000 1.049 144 K CA 0.985 57.377 56.287 0.173 0.000 0.933 144 K CB -0.269 32.331 32.500 0.167 0.000 0.717 144 K HN 0.341 nan 8.250 nan 0.000 0.442 145 W N 1.715 123.067 121.300 0.087 0.000 2.358 145 W HA -0.198 4.458 4.660 -0.007 0.000 0.303 145 W C 1.343 177.948 176.519 0.143 0.000 1.208 145 W CA 1.540 58.956 57.345 0.119 0.000 1.274 145 W CB -0.144 29.352 29.460 0.060 0.000 1.138 145 W HN 0.044 nan 8.180 nan 0.000 0.515 146 T N 0.813 115.375 114.554 0.012 0.000 2.777 146 T HA -0.246 4.098 4.350 -0.011 0.000 0.266 146 T C 1.795 176.391 174.700 -0.173 0.000 1.040 146 T CA 1.872 63.888 62.100 -0.140 0.000 1.141 146 T CB -0.389 68.465 68.868 -0.023 0.000 0.868 146 T HN 0.157 nan 8.240 nan 0.000 0.444 147 K N 0.305 120.664 120.400 -0.069 0.000 2.020 147 K HA -0.166 4.147 4.320 -0.011 0.000 0.212 147 K C 2.050 178.582 176.600 -0.114 0.000 1.050 147 K CA 1.550 57.794 56.287 -0.071 0.000 0.929 147 K CB -0.395 32.115 32.500 0.017 0.000 0.714 147 K HN 0.296 nan 8.250 nan 0.000 0.443 148 F N 1.690 121.531 119.950 -0.180 0.000 2.065 148 F HA -0.239 4.282 4.527 -0.010 0.000 0.298 148 F C 1.744 177.337 175.800 -0.346 0.000 1.112 148 F CA 1.686 59.583 58.000 -0.172 0.000 1.212 148 F CB -0.343 38.557 39.000 -0.167 0.000 0.975 148 F HN 0.004 nan 8.300 nan 0.000 0.476 149 L N 0.097 120.911 121.223 -0.682 0.000 2.083 149 L HA -0.243 4.091 4.340 -0.011 0.000 0.209 149 L C 2.104 178.650 176.870 -0.540 0.000 1.083 149 L CA 1.822 56.231 54.840 -0.718 0.000 0.752 149 L CB -0.989 40.670 42.059 -0.667 0.000 0.899 149 L HN 0.254 nan 8.230 nan 0.000 0.433 150 N N -1.045 117.402 118.700 -0.422 0.000 2.205 150 N HA -0.161 4.572 4.740 -0.011 0.000 0.186 150 N C 1.496 176.757 175.510 -0.415 0.000 1.015 150 N CA 1.713 54.560 53.050 -0.339 0.000 0.862 150 N CB 0.027 38.370 38.487 -0.240 0.000 0.986 150 N HN 0.338 nan 8.380 nan 0.000 0.429 151 T N -0.883 113.327 114.554 -0.572 0.000 2.953 151 T HA 0.109 4.452 4.350 -0.011 0.000 0.247 151 T C 1.052 175.165 174.700 -0.978 0.000 1.029 151 T CA 0.688 62.285 62.100 -0.839 0.000 1.144 151 T CB -0.017 68.147 68.868 -1.174 0.000 0.870 151 T HN 0.159 nan 8.240 nan 0.000 0.446 152 F N 0.591 120.127 119.950 -0.689 0.000 2.706 152 F HA 0.395 4.915 4.527 -0.011 0.000 0.313 152 F C 2.293 177.681 175.800 -0.687 0.000 1.096 152 F CA -0.666 56.861 58.000 -0.789 0.000 1.219 152 F CB 0.084 38.188 39.000 -1.493 0.000 1.051 152 F HN 0.186 nan 8.300 nan 0.000 0.568 153 G N 1.832 110.307 108.800 -0.542 0.000 2.475 153 G HA2 -0.303 3.650 3.960 -0.011 0.000 0.220 153 G HA3 -0.303 3.650 3.960 -0.011 0.000 0.220 153 G C 1.753 176.508 174.900 -0.240 0.000 1.125 153 G CA 1.230 46.096 45.100 -0.389 0.000 0.755 153 G HN 0.428 nan 8.290 nan 0.000 0.565 154 K N -0.631 119.604 120.400 -0.275 0.000 2.103 154 K HA -0.135 4.178 4.320 -0.011 0.000 0.207 154 K C 2.072 178.549 176.600 -0.205 0.000 1.048 154 K CA 1.384 57.508 56.287 -0.272 0.000 0.930 154 K CB -0.601 31.658 32.500 -0.401 0.000 0.716 154 K HN 0.404 nan 8.250 nan 0.000 0.444 155 Y N 1.212 121.520 120.300 0.014 0.000 2.200 155 Y HA -0.115 4.428 4.550 -0.012 0.000 0.290 155 Y C 2.216 178.331 175.900 0.358 0.000 1.137 155 Y CA 0.613 58.874 58.100 0.269 0.000 1.163 155 Y CB -0.169 38.541 38.460 0.417 0.000 0.988 155 Y HN -0.083 nan 8.280 nan 0.000 0.518 156 L N 0.282 121.718 121.223 0.356 0.000 2.083 156 L HA -0.204 4.129 4.340 -0.011 0.000 0.209 156 L C 2.110 178.964 176.870 -0.026 0.000 1.083 156 L CA 1.708 56.639 54.840 0.152 0.000 0.752 156 L CB -0.660 41.484 42.059 0.142 0.000 0.899 156 L HN 0.077 nan 8.230 nan 0.000 0.433 157 K N -0.499 119.902 120.400 0.001 0.000 2.057 157 K HA -0.119 4.194 4.320 -0.011 0.000 0.207 157 K C 2.099 178.719 176.600 0.033 0.000 1.049 157 K CA 1.341 57.630 56.287 0.004 0.000 0.931 157 K CB -0.248 32.256 32.500 0.008 0.000 0.714 157 K HN 0.214 nan 8.250 nan 0.000 0.440 158 I N 0.491 121.116 120.570 0.092 0.000 2.226 158 I HA -0.198 3.965 4.170 -0.011 0.000 0.245 158 I C 2.448 178.607 176.117 0.069 0.000 1.100 158 I CA 1.304 62.694 61.300 0.149 0.000 1.374 158 I CB -0.569 37.628 38.000 0.328 0.000 1.057 158 I HN 0.289 nan 8.210 nan 0.000 0.413 159 G N 0.556 109.320 108.800 -0.060 0.000 2.469 159 G HA2 -0.227 3.726 3.960 -0.011 0.000 0.219 159 G HA3 -0.227 3.726 3.960 -0.011 0.000 0.219 159 G C 1.716 176.363 174.900 -0.422 0.000 1.150 159 G CA 1.124 45.830 45.100 -0.656 0.000 0.763 159 G HN 0.259 nan 8.290 nan 0.000 0.561 160 V N 0.541 120.296 119.914 -0.265 0.000 2.332 160 V HA -0.212 3.901 4.120 -0.011 0.000 0.248 160 V C 3.055 179.114 176.094 -0.058 0.000 1.055 160 V CA 1.728 63.951 62.300 -0.129 0.000 1.038 160 V CB -0.535 31.252 31.823 -0.060 0.000 0.651 160 V HN 0.278 nan 8.190 nan 0.000 0.450 161 V N -0.085 119.813 119.914 -0.027 0.000 2.307 161 V HA -0.228 3.885 4.120 -0.011 0.000 0.245 161 V C 2.197 178.283 176.094 -0.012 0.000 1.045 161 V CA 2.220 64.521 62.300 0.002 0.000 1.024 161 V CB -0.588 31.244 31.823 0.015 0.000 0.651 161 V HN 0.629 nan 8.190 nan 0.000 0.449 162 E N -0.798 119.393 120.200 -0.015 0.000 2.431 162 E HA 0.011 4.354 4.350 -0.011 0.000 0.200 162 E C 0.401 177.022 176.600 0.034 0.000 0.995 162 E CA 0.099 56.507 56.400 0.013 0.000 0.915 162 E CB 0.326 30.055 29.700 0.048 0.000 0.930 162 E HN 0.399 nan 8.360 nan 0.000 0.496 163 D N 1.253 121.650 120.400 -0.005 0.000 2.505 163 D HA 0.034 4.667 4.640 -0.011 0.000 0.242 163 D C 0.919 177.229 176.300 0.017 0.000 1.136 163 D CA -0.169 53.859 54.000 0.047 0.000 0.954 163 D CB 0.797 41.639 40.800 0.071 0.000 1.002 163 D HN -0.230 nan 8.370 nan 0.000 0.512 164 K N 2.225 122.641 120.400 0.027 0.000 2.034 164 K HA -0.237 4.076 4.320 -0.011 0.000 0.214 164 K C 1.171 177.786 176.600 0.025 0.000 1.051 164 K CA 1.849 58.148 56.287 0.020 0.000 0.931 164 K CB 0.084 32.596 32.500 0.021 0.000 0.715 164 K HN 0.210 nan 8.250 nan 0.000 0.446 165 E N 0.084 120.308 120.200 0.040 0.000 2.150 165 E HA -0.040 4.303 4.350 -0.011 0.000 0.193 165 E C 1.049 177.677 176.600 0.047 0.000 0.985 165 E CA 1.140 57.566 56.400 0.043 0.000 0.814 165 E CB -0.069 29.663 29.700 0.053 0.000 0.752 165 E HN 0.365 nan 8.360 nan 0.000 0.466 166 N N 0.506 119.241 118.700 0.057 0.000 2.203 166 N HA -0.029 4.705 4.740 -0.011 0.000 0.207 166 N C 1.288 176.801 175.510 0.005 0.000 1.130 166 N CA 0.242 53.325 53.050 0.054 0.000 0.861 166 N CB 0.557 39.119 38.487 0.125 0.000 1.005 166 N HN 0.264 nan 8.380 nan 0.000 0.507 167 Q N 1.674 121.470 119.800 -0.007 0.000 2.096 167 Q HA -0.214 4.119 4.340 -0.011 0.000 0.208 167 Q C 1.727 177.744 176.000 0.029 0.000 0.993 167 Q CA 1.883 57.674 55.803 -0.020 0.000 0.862 167 Q CB -0.325 28.414 28.738 0.002 0.000 0.915 167 Q HN 0.396 nan 8.270 nan 0.000 0.416 168 E N 0.322 120.554 120.200 0.053 0.000 2.072 168 E HA -0.212 4.132 4.350 -0.011 0.000 0.191 168 E C 1.975 178.651 176.600 0.126 0.000 0.985 168 E CA 1.112 57.573 56.400 0.102 0.000 0.801 168 E CB -0.026 29.683 29.700 0.014 0.000 0.750 168 E HN 0.590 nan 8.360 nan 0.000 0.452 169 E N 0.285 120.528 120.200 0.071 0.000 2.110 169 E HA -0.181 4.162 4.350 -0.011 0.000 0.193 169 E C 2.218 178.866 176.600 0.081 0.000 0.988 169 E CA 1.181 57.627 56.400 0.076 0.000 0.804 169 E CB -0.054 29.684 29.700 0.064 0.000 0.745 169 E HN 0.430 nan 8.360 nan 0.000 0.458 170 I N 0.955 121.538 120.570 0.021 0.000 2.252 170 I HA -0.210 3.953 4.170 -0.011 0.000 0.245 170 I C 2.616 178.740 176.117 0.011 0.000 1.102 170 I CA 0.779 62.050 61.300 -0.049 0.000 1.385 170 I CB -0.398 37.415 38.000 -0.311 0.000 1.064 170 I HN 0.027 nan 8.210 nan 0.000 0.414 171 A N 1.161 124.008 122.820 0.045 0.000 1.940 171 A HA -0.253 4.061 4.320 -0.011 0.000 0.219 171 A C 2.468 180.074 177.584 0.037 0.000 1.176 171 A CA 2.273 54.338 52.037 0.045 0.000 0.631 171 A CB -0.885 18.214 19.000 0.165 0.000 0.814 171 A HN 0.554 nan 8.150 nan 0.000 0.446 172 S N -0.618 115.201 115.700 0.199 0.000 2.507 172 S HA 0.014 4.477 4.470 -0.011 0.000 0.235 172 S C 1.541 176.215 174.600 0.124 0.000 0.988 172 S CA 1.339 59.662 58.200 0.204 0.000 0.944 172 S CB -0.469 62.865 63.200 0.223 0.000 0.762 172 S HN 0.483 nan 8.310 nan 0.000 0.526 173 L N 1.321 122.629 121.223 0.142 0.000 2.408 173 L HA 0.305 4.639 4.340 -0.011 0.000 0.215 173 L C 0.968 177.988 176.870 0.249 0.000 1.081 173 L CA -0.081 54.925 54.840 0.277 0.000 0.840 173 L CB -0.131 42.173 42.059 0.407 0.000 1.002 173 L HN 0.308 nan 8.230 nan 0.000 0.468 174 V N -1.460 118.482 119.914 0.046 0.000 2.924 174 V HA 0.276 4.389 4.120 -0.011 0.000 0.305 174 V C -0.275 175.651 176.094 -0.281 0.000 1.073 174 V CA -0.519 61.683 62.300 -0.163 0.000 1.098 174 V CB 1.006 32.701 31.823 -0.214 0.000 1.000 174 V HN 0.180 nan 8.190 nan 0.000 0.484 175 E N 2.353 122.213 120.200 -0.567 0.000 2.317 175 E HA 0.713 5.056 4.350 -0.011 0.000 0.270 175 E C -1.755 174.307 176.600 -0.896 0.000 0.885 175 E CA -0.428 55.673 56.400 -0.498 0.000 0.760 175 E CB 2.548 32.102 29.700 -0.244 0.000 1.227 175 E HN 0.693 nan 8.360 nan 0.000 0.434 176 F N 0.379 120.225 119.950 -0.173 0.000 2.601 176 F HA 0.367 4.887 4.527 -0.012 0.000 0.309 176 F C -0.513 175.179 175.800 -0.180 0.000 1.089 176 F CA -0.946 56.958 58.000 -0.161 0.000 0.940 176 F CB 1.021 39.965 39.000 -0.092 0.000 1.273 176 F HN 0.403 nan 8.300 nan 0.000 0.450 177 Y N 1.117 121.527 120.300 0.183 0.000 2.457 177 Y HA 0.401 4.945 4.550 -0.010 0.000 0.341 177 Y C 0.880 176.659 175.900 -0.203 0.000 1.240 177 Y CA 0.475 58.620 58.100 0.076 0.000 1.437 177 Y CB 1.053 39.655 38.460 0.236 0.000 1.328 177 Y HN 0.675 nan 8.280 nan 0.000 0.588 178 S N 0.602 116.176 115.700 -0.210 0.000 2.806 178 S HA 0.454 4.917 4.470 -0.011 0.000 0.306 178 S C 0.459 174.662 174.600 -0.661 0.000 1.167 178 S CA -0.844 56.949 58.200 -0.679 0.000 0.847 178 S CB 0.659 63.745 63.200 -0.189 0.000 1.216 178 S HN 0.608 nan 8.310 nan 0.000 0.532 179 I N 1.283 121.571 120.570 -0.470 0.000 2.179 179 I HA -0.185 3.979 4.170 -0.011 0.000 0.242 179 I C 1.962 178.089 176.117 0.018 0.000 1.088 179 I CA 1.646 62.937 61.300 -0.014 0.000 1.357 179 I CB -0.710 37.343 38.000 0.087 0.000 1.051 179 I HN 0.679 nan 8.210 nan 0.000 0.409 180 N N 0.017 118.707 118.700 -0.016 0.000 2.422 180 N HA -0.078 4.655 4.740 -0.011 0.000 0.181 180 N C 1.856 177.380 175.510 0.023 0.000 1.080 180 N CA 0.771 53.823 53.050 0.005 0.000 0.893 180 N CB 0.111 38.586 38.487 -0.020 0.000 0.973 180 N HN 0.336 nan 8.380 nan 0.000 0.456 181 S N 0.142 115.863 115.700 0.035 0.000 2.406 181 S HA 0.183 4.646 4.470 -0.011 0.000 0.228 181 S C 1.324 175.991 174.600 0.112 0.000 1.020 181 S CA 0.641 58.885 58.200 0.073 0.000 0.965 181 S CB -0.155 63.102 63.200 0.095 0.000 0.798 181 S HN 0.433 nan 8.310 nan 0.000 0.488 182 G N 1.509 110.385 108.800 0.127 0.000 2.484 182 G HA2 -0.194 3.759 3.960 -0.011 0.000 0.225 182 G HA3 -0.194 3.759 3.960 -0.011 0.000 0.225 182 G C -0.526 174.469 174.900 0.159 0.000 1.250 182 G CA 0.064 45.234 45.100 0.116 0.000 0.926 182 G HN 0.322 nan 8.290 nan 0.000 0.581 183 D N 1.663 122.145 120.400 0.136 0.000 2.319 183 D HA 0.197 4.830 4.640 -0.011 0.000 0.230 183 D C 0.711 177.204 176.300 0.321 0.000 1.094 183 D CA 0.794 54.891 54.000 0.161 0.000 0.856 183 D CB 0.230 41.080 40.800 0.083 0.000 0.915 183 D HN 0.238 nan 8.370 nan 0.000 0.517 184 K N 0.777 121.356 120.400 0.298 0.000 2.259 184 K HA 0.372 4.685 4.320 -0.011 0.000 0.249 184 K C 0.351 177.010 176.600 0.097 0.000 0.942 184 K CA -0.608 55.794 56.287 0.192 0.000 0.816 184 K CB 2.601 35.160 32.500 0.099 0.000 1.155 184 K HN -0.146 nan 8.250 nan 0.000 0.428 185 K N 0.549 120.830 120.400 -0.198 0.000 2.126 185 K HA 0.221 4.534 4.320 -0.011 0.000 0.257 185 K C 0.325 176.870 176.600 -0.091 0.000 1.007 185 K CA -0.231 55.864 56.287 -0.320 0.000 0.928 185 K CB 0.789 32.970 32.500 -0.532 0.000 1.013 185 K HN 0.448 nan 8.250 nan 0.000 0.473 186 T N 0.770 115.300 114.554 -0.041 0.000 2.885 186 T HA 0.188 4.531 4.350 -0.011 0.000 0.285 186 T C -1.063 173.659 174.700 0.036 0.000 1.019 186 T CA -0.977 61.139 62.100 0.027 0.000 1.010 186 T CB 0.878 69.791 68.868 0.074 0.000 1.022 186 T HN 0.658 nan 8.240 nan 0.000 0.466 187 D N 2.887 123.319 120.400 0.052 0.000 2.423 187 D HA 0.239 4.872 4.640 -0.011 0.000 0.255 187 D C 1.571 177.904 176.300 0.055 0.000 1.174 187 D CA -0.748 53.280 54.000 0.047 0.000 1.008 187 D CB 0.390 41.230 40.800 0.066 0.000 1.101 187 D HN 0.463 nan 8.370 nan 0.000 0.516 188 L N -0.455 120.759 121.223 -0.015 0.000 2.056 188 L HA -0.113 4.220 4.340 -0.011 0.000 0.207 188 L C 1.587 178.507 176.870 0.084 0.000 1.078 188 L CA 1.242 56.029 54.840 -0.087 0.000 0.749 188 L CB -0.417 41.328 42.059 -0.523 0.000 0.901 188 L HN 0.367 nan 8.230 nan 0.000 0.433 189 D N -0.304 120.178 120.400 0.136 0.000 2.178 189 D HA -0.122 4.511 4.640 -0.011 0.000 0.202 189 D C 2.383 178.741 176.300 0.097 0.000 0.974 189 D CA 1.159 55.253 54.000 0.157 0.000 0.841 189 D CB 0.037 40.920 40.800 0.139 0.000 0.953 189 D HN 0.164 nan 8.370 nan 0.000 0.478 190 S N -0.198 115.552 115.700 0.084 0.000 2.387 190 S HA -0.140 4.323 4.470 -0.011 0.000 0.226 190 S C 1.802 176.441 174.600 0.064 0.000 1.026 190 S CA 0.325 58.560 58.200 0.058 0.000 0.972 190 S CB -0.343 62.886 63.200 0.049 0.000 0.814 190 S HN 0.374 nan 8.310 nan 0.000 0.477 191 Y N 2.189 122.468 120.300 -0.034 0.000 2.097 191 Y HA -0.207 4.336 4.550 -0.012 0.000 0.282 191 Y C 1.999 177.839 175.900 -0.100 0.000 1.152 191 Y CA 1.558 59.622 58.100 -0.060 0.000 1.136 191 Y CB -0.354 38.064 38.460 -0.070 0.000 0.975 191 Y HN 0.141 nan 8.280 nan 0.000 0.498 192 I N 0.703 121.372 120.570 0.166 0.000 2.151 192 I HA -0.371 3.792 4.170 -0.011 0.000 0.243 192 I C 2.595 178.678 176.117 -0.057 0.000 1.080 192 I CA 2.034 63.313 61.300 -0.036 0.000 1.339 192 I CB -0.641 37.292 38.000 -0.111 0.000 1.039 192 I HN 0.444 nan 8.210 nan 0.000 0.409 193 E N 1.234 121.423 120.200 -0.017 0.000 2.130 193 E HA -0.281 4.062 4.350 -0.011 0.000 0.196 193 E C 1.381 177.948 176.600 -0.055 0.000 0.998 193 E CA 1.612 58.000 56.400 -0.020 0.000 0.806 193 E CB -0.152 29.546 29.700 -0.002 0.000 0.738 193 E HN 0.495 nan 8.360 nan 0.000 0.459 194 N N 0.095 118.731 118.700 -0.107 0.000 2.322 194 N HA 0.093 4.826 4.740 -0.011 0.000 0.194 194 N C -0.095 175.295 175.510 -0.199 0.000 1.126 194 N CA 0.163 53.126 53.050 -0.146 0.000 0.845 194 N CB 0.165 38.547 38.487 -0.174 0.000 0.976 194 N HN 0.273 nan 8.380 nan 0.000 0.475 195 M N 1.179 120.659 119.600 -0.200 0.000 2.245 195 M HA 0.045 4.518 4.480 -0.011 0.000 0.344 195 M C 0.809 177.033 176.300 -0.127 0.000 1.170 195 M CA 0.197 55.368 55.300 -0.216 0.000 1.135 195 M CB 0.694 33.195 32.600 -0.165 0.000 1.574 195 M HN -0.264 nan 8.290 nan 0.000 0.452 196 K N 2.302 122.623 120.400 -0.132 0.000 2.156 196 K HA 0.039 4.352 4.320 -0.011 0.000 0.242 196 K C 1.021 177.624 176.600 0.004 0.000 1.033 196 K CA 0.012 56.294 56.287 -0.008 0.000 0.878 196 K CB 0.265 32.862 32.500 0.162 0.000 1.057 196 K HN 0.627 nan 8.250 nan 0.000 0.505 197 E N 1.038 121.270 120.200 0.055 0.000 2.038 197 E HA -0.192 4.151 4.350 -0.011 0.000 0.195 197 E C 0.332 176.968 176.600 0.059 0.000 1.000 197 E CA 1.489 57.919 56.400 0.051 0.000 0.803 197 E CB 0.104 29.838 29.700 0.055 0.000 0.750 197 E HN 0.435 nan 8.360 nan 0.000 0.448 198 D N 0.246 120.702 120.400 0.094 0.000 2.368 198 D HA 0.000 4.634 4.640 -0.011 0.000 0.218 198 D C 0.285 176.657 176.300 0.119 0.000 1.112 198 D CA 0.080 54.145 54.000 0.108 0.000 0.834 198 D CB 0.057 40.933 40.800 0.128 0.000 0.953 198 D HN 0.119 nan 8.370 nan 0.000 0.505 199 Q N 2.020 121.824 119.800 0.007 0.000 2.296 199 Q HA 0.029 4.363 4.340 -0.011 0.000 0.262 199 Q C 1.160 177.136 176.000 -0.041 0.000 0.981 199 Q CA -0.084 55.584 55.803 -0.224 0.000 0.905 199 Q CB 0.750 29.056 28.738 -0.721 0.000 1.186 199 Q HN -0.053 nan 8.270 nan 0.000 0.399 200 K N 2.137 122.562 120.400 0.042 0.000 2.367 200 K HA 0.168 4.481 4.320 -0.011 0.000 0.195 200 K C -0.232 176.447 176.600 0.132 0.000 1.060 200 K CA -0.098 56.254 56.287 0.108 0.000 1.022 200 K CB 0.298 32.854 32.500 0.092 0.000 0.894 200 K HN 0.441 nan 8.250 nan 0.000 0.540 201 C N 1.403 120.699 119.300 -0.007 0.000 2.667 201 C HA 0.612 5.065 4.460 -0.011 0.000 0.323 201 C C -0.158 174.648 174.990 -0.306 0.000 1.214 201 C CA -0.955 57.936 59.018 -0.212 0.000 1.721 201 C CB 1.244 28.620 27.740 -0.608 0.000 2.275 201 C HN 0.299 nan 8.230 nan 0.000 0.491 202 I N 2.065 122.432 120.570 -0.338 0.000 2.331 202 I HA 0.343 4.506 4.170 -0.011 0.000 0.292 202 I C -0.887 174.959 176.117 -0.452 0.000 0.998 202 I CA -0.103 60.956 61.300 -0.400 0.000 1.267 202 I CB 0.525 38.225 38.000 -0.499 0.000 1.386 202 I HN 0.551 nan 8.210 nan 0.000 0.476 203 Y N 5.985 126.268 120.300 -0.029 0.000 2.420 203 Y HA 0.535 5.078 4.550 -0.010 0.000 0.334 203 Y C -0.208 175.718 175.900 0.042 0.000 1.094 203 Y CA -0.563 57.557 58.100 0.034 0.000 1.126 203 Y CB 1.427 39.955 38.460 0.113 0.000 1.217 203 Y HN 0.478 nan 8.280 nan 0.000 0.462 204 Y N 0.490 120.829 120.300 0.066 0.000 2.609 204 Y HA 0.831 5.374 4.550 -0.011 0.000 0.342 204 Y C -1.864 174.084 175.900 0.080 0.000 1.058 204 Y CA -1.981 56.126 58.100 0.011 0.000 1.055 204 Y CB 1.743 40.104 38.460 -0.165 0.000 1.292 204 Y HN 0.561 nan 8.280 nan 0.000 0.476 205 I N 2.064 122.760 120.570 0.210 0.000 2.548 205 I HA 0.376 4.540 4.170 -0.011 0.000 0.287 205 I C -1.024 175.200 176.117 0.178 0.000 1.103 205 I CA -0.512 60.847 61.300 0.098 0.000 1.049 205 I CB 1.822 39.896 38.000 0.123 0.000 1.232 205 I HN 0.819 nan 8.210 nan 0.000 0.429 206 S N 5.252 121.012 115.700 0.100 0.000 2.737 206 S HA 0.281 4.745 4.470 -0.011 0.000 0.315 206 S C 0.298 174.908 174.600 0.017 0.000 1.236 206 S CA 0.289 58.534 58.200 0.075 0.000 1.093 206 S CB 0.012 63.228 63.200 0.027 0.000 0.832 206 S HN 0.771 nan 8.310 nan 0.000 0.507 207 G N 1.578 110.381 108.800 0.006 0.000 2.568 207 G HA2 0.541 4.494 3.960 -0.011 0.000 0.313 207 G HA3 0.541 4.494 3.960 -0.011 0.000 0.313 207 G C 0.174 175.038 174.900 -0.060 0.000 1.227 207 G CA -0.607 44.441 45.100 -0.088 0.000 0.979 207 G HN 0.564 nan 8.290 nan 0.000 0.486 208 E N -0.857 119.289 120.200 -0.090 0.000 2.330 208 E HA 0.087 4.430 4.350 -0.011 0.000 0.200 208 E C 0.538 177.099 176.600 -0.064 0.000 0.922 208 E CA 0.085 56.448 56.400 -0.062 0.000 0.935 208 E CB 0.346 30.009 29.700 -0.062 0.000 0.917 208 E HN 0.409 nan 8.360 nan 0.000 0.491 209 N N -0.436 118.202 118.700 -0.104 0.000 2.591 209 N HA 0.064 4.798 4.740 -0.011 0.000 0.263 209 N C -0.148 175.259 175.510 -0.171 0.000 1.308 209 N CA -0.252 52.735 53.050 -0.104 0.000 0.837 209 N CB 1.375 39.804 38.487 -0.097 0.000 1.548 209 N HN -0.017 nan 8.380 nan 0.000 0.493 210 K N 1.397 121.706 120.400 -0.151 0.000 2.097 210 K HA -0.071 4.242 4.320 -0.011 0.000 0.206 210 K C 1.002 177.477 176.600 -0.209 0.000 1.049 210 K CA 1.443 57.623 56.287 -0.178 0.000 0.933 210 K CB 0.167 32.505 32.500 -0.269 0.000 0.717 210 K HN 0.459 nan 8.250 nan 0.000 0.442 211 K N -0.085 120.217 120.400 -0.162 0.000 2.031 211 K HA -0.080 4.233 4.320 -0.011 0.000 0.205 211 K C 2.249 178.753 176.600 -0.159 0.000 1.049 211 K CA 1.831 58.043 56.287 -0.125 0.000 0.939 211 K CB -0.400 32.047 32.500 -0.088 0.000 0.717 211 K HN 0.303 nan 8.250 nan 0.000 0.438 212 T N -0.572 113.881 114.554 -0.169 0.000 2.962 212 T HA 0.020 4.363 4.350 -0.011 0.000 0.270 212 T C 2.068 176.630 174.700 -0.230 0.000 1.088 212 T CA 0.867 62.872 62.100 -0.159 0.000 1.127 212 T CB -0.197 68.599 68.868 -0.121 0.000 0.883 212 T HN 0.166 nan 8.240 nan 0.000 0.493 213 A N 2.518 125.096 122.820 -0.404 0.000 1.902 213 A HA -0.125 4.188 4.320 -0.011 0.000 0.217 213 A C 2.418 179.687 177.584 -0.524 0.000 1.181 213 A CA 1.619 53.289 52.037 -0.612 0.000 0.623 213 A CB -0.776 17.492 19.000 -1.220 0.000 0.818 213 A HN 0.841 nan 8.150 nan 0.000 0.443 214 Q N -1.026 118.495 119.800 -0.464 0.000 2.472 214 Q HA 0.028 4.362 4.340 -0.011 0.000 0.208 214 Q C 1.074 177.059 176.000 -0.025 0.000 0.958 214 Q CA 1.117 56.894 55.803 -0.043 0.000 0.932 214 Q CB -0.411 28.463 28.738 0.228 0.000 1.007 214 Q HN 0.544 nan 8.270 nan 0.000 0.508 215 N N 0.939 119.591 118.700 -0.080 0.000 2.494 215 N HA -0.021 4.712 4.740 -0.011 0.000 0.182 215 N C -0.101 175.381 175.510 -0.046 0.000 1.076 215 N CA 0.264 53.282 53.050 -0.053 0.000 0.908 215 N CB 0.254 38.704 38.487 -0.063 0.000 0.967 215 N HN 0.171 nan 8.380 nan 0.000 0.449 216 S N 0.617 116.284 115.700 -0.055 0.000 2.563 216 S HA 0.013 4.476 4.470 -0.011 0.000 0.294 216 S C -1.380 173.203 174.600 -0.027 0.000 1.279 216 S CA -1.200 56.975 58.200 -0.043 0.000 1.069 216 S CB 0.678 63.853 63.200 -0.042 0.000 0.828 216 S HN 0.078 nan 8.310 nan 0.000 0.497 217 P HA -0.105 nan 4.420 nan 0.000 0.215 217 P C 1.593 178.876 177.300 -0.028 0.000 1.153 217 P CA 1.411 64.494 63.100 -0.027 0.000 0.853 217 P CB -0.147 31.537 31.700 -0.027 0.000 0.788 218 S N -0.956 114.727 115.700 -0.029 0.000 2.488 218 S HA -0.131 4.333 4.470 -0.011 0.000 0.246 218 S C 1.717 176.296 174.600 -0.034 0.000 0.992 218 S CA 0.985 59.166 58.200 -0.032 0.000 0.963 218 S CB -1.501 61.680 63.200 -0.032 0.000 0.754 218 S HN 0.123 nan 8.310 nan 0.000 0.519 219 L N 0.539 121.747 121.223 -0.025 0.000 2.509 219 L HA 0.131 4.465 4.340 -0.011 0.000 0.222 219 L C 2.860 179.704 176.870 -0.044 0.000 1.123 219 L CA 0.374 55.202 54.840 -0.021 0.000 0.856 219 L CB -0.315 41.756 42.059 0.020 0.000 0.985 219 L HN 0.231 nan 8.230 nan 0.000 0.456 220 E N 1.292 121.465 120.200 -0.045 0.000 2.065 220 E HA -0.327 4.017 4.350 -0.011 0.000 0.201 220 E C 2.034 178.585 176.600 -0.081 0.000 1.016 220 E CA 1.778 58.146 56.400 -0.053 0.000 0.818 220 E CB 0.034 29.708 29.700 -0.045 0.000 0.749 220 E HN 0.396 nan 8.360 nan 0.000 0.453 221 K N 0.233 120.576 120.400 -0.095 0.000 2.057 221 K HA -0.129 4.184 4.320 -0.011 0.000 0.207 221 K C 2.501 178.979 176.600 -0.202 0.000 1.049 221 K CA 1.162 57.371 56.287 -0.130 0.000 0.931 221 K CB -0.176 32.254 32.500 -0.116 0.000 0.714 221 K HN 0.082 nan 8.250 nan 0.000 0.440 222 L N 0.918 122.018 121.223 -0.206 0.000 2.027 222 L HA -0.164 4.169 4.340 -0.011 0.000 0.206 222 L C 2.426 179.176 176.870 -0.200 0.000 1.074 222 L CA 1.473 56.154 54.840 -0.265 0.000 0.745 222 L CB -0.357 41.554 42.059 -0.246 0.000 0.898 222 L HN 0.140 nan 8.230 nan 0.000 0.433 223 K N 0.176 120.510 120.400 -0.111 0.000 2.147 223 K HA -0.112 4.201 4.320 -0.011 0.000 0.205 223 K C 2.136 178.674 176.600 -0.104 0.000 1.049 223 K CA 1.273 57.517 56.287 -0.072 0.000 0.936 223 K CB -0.249 32.231 32.500 -0.033 0.000 0.722 223 K HN 0.288 nan 8.250 nan 0.000 0.446 224 A N 1.069 123.810 122.820 -0.131 0.000 2.066 224 A HA -0.037 4.276 4.320 -0.011 0.000 0.218 224 A C 1.883 179.352 177.584 -0.193 0.000 1.157 224 A CA 0.919 52.878 52.037 -0.130 0.000 0.670 224 A CB -0.286 18.645 19.000 -0.115 0.000 0.804 224 A HN 0.165 nan 8.150 nan 0.000 0.453 225 L N -0.640 120.387 121.223 -0.328 0.000 2.591 225 L HA 0.048 4.381 4.340 -0.011 0.000 0.228 225 L C 0.135 176.776 176.870 -0.382 0.000 1.133 225 L CA -0.078 54.437 54.840 -0.541 0.000 0.880 225 L CB -0.287 41.062 42.059 -1.182 0.000 1.033 225 L HN 0.406 nan 8.230 nan 0.000 0.450 226 N N -0.823 117.773 118.700 -0.173 0.000 2.725 226 N HA -0.234 4.500 4.740 -0.011 0.000 0.249 226 N C -0.721 174.872 175.510 0.138 0.000 1.103 226 N CA 0.764 53.804 53.050 -0.017 0.000 0.707 226 N CB -1.131 37.360 38.487 0.007 0.000 1.043 226 N HN 0.209 nan 8.380 nan 0.000 0.553 227 Y N 0.901 121.172 120.300 -0.048 0.000 2.299 227 Y HA 0.265 4.809 4.550 -0.010 0.000 0.326 227 Y C 1.204 177.083 175.900 -0.035 0.000 1.164 227 Y CA -1.178 56.900 58.100 -0.038 0.000 1.234 227 Y CB 0.522 38.964 38.460 -0.029 0.000 1.219 227 Y HN -0.023 nan 8.280 nan 0.000 0.497 228 D N 0.788 121.222 120.400 0.057 0.000 2.339 228 D HA 0.434 5.067 4.640 -0.011 0.000 0.245 228 D C -1.158 175.312 176.300 0.283 0.000 1.115 228 D CA 0.078 54.095 54.000 0.029 0.000 0.917 228 D CB 1.024 41.699 40.800 -0.209 0.000 1.192 228 D HN 0.194 nan 8.370 nan 0.000 0.428 229 V N 3.410 123.466 119.914 0.236 0.000 2.623 229 V HA 0.287 4.400 4.120 -0.011 0.000 0.304 229 V C -0.052 176.066 176.094 0.040 0.000 1.054 229 V CA -0.824 61.635 62.300 0.264 0.000 0.882 229 V CB 1.636 33.595 31.823 0.226 0.000 1.002 229 V HN 0.446 nan 8.190 nan 0.000 0.424 230 L N 4.131 125.390 121.223 0.059 0.000 2.436 230 L HA 0.512 4.846 4.340 -0.011 0.000 0.265 230 L C -0.528 176.373 176.870 0.052 0.000 1.168 230 L CA 0.030 54.812 54.840 -0.098 0.000 0.815 230 L CB 0.457 42.409 42.059 -0.177 0.000 1.109 230 L HN 0.455 nan 8.230 nan 0.000 0.462 231 F N 0.344 120.382 119.950 0.147 0.000 2.415 231 F HA 0.251 4.772 4.527 -0.010 0.000 0.348 231 F C 0.614 176.478 175.800 0.107 0.000 1.119 231 F CA -0.702 57.384 58.000 0.143 0.000 1.069 231 F CB 1.763 40.870 39.000 0.179 0.000 1.124 231 F HN 0.408 nan 8.300 nan 0.000 0.472 232 S N 4.939 120.806 115.700 0.279 0.000 2.452 232 S HA 0.441 4.904 4.470 -0.011 0.000 0.284 232 S C 0.264 174.957 174.600 0.155 0.000 1.171 232 S CA -0.611 57.680 58.200 0.152 0.000 1.064 232 S CB 0.382 63.638 63.200 0.093 0.000 0.967 232 S HN 0.724 nan 8.310 nan 0.000 0.484 233 L N 4.091 125.406 121.223 0.154 0.000 2.858 233 L HA 0.446 4.779 4.340 -0.011 0.000 0.251 233 L C 0.687 177.594 176.870 0.063 0.000 1.149 233 L CA -0.220 54.682 54.840 0.103 0.000 0.955 233 L CB -0.066 42.071 42.059 0.130 0.000 1.289 233 L HN 0.739 nan 8.230 nan 0.000 0.542 234 E N -1.556 118.682 120.200 0.062 0.000 2.445 234 E HA 0.325 4.668 4.350 -0.011 0.000 0.279 234 E C -2.514 174.099 176.600 0.021 0.000 1.018 234 E CA -1.750 54.671 56.400 0.035 0.000 0.816 234 E CB 1.553 31.273 29.700 0.034 0.000 1.356 234 E HN -0.332 nan 8.360 nan 0.000 0.462 235 P HA -0.067 nan 4.420 nan 0.000 0.219 235 P C 1.147 178.513 177.300 0.110 0.000 1.146 235 P CA 1.108 64.201 63.100 -0.011 0.000 0.808 235 P CB 0.097 31.860 31.700 0.105 0.000 0.779 236 I N -0.478 120.181 120.570 0.149 0.000 2.163 236 I HA -0.219 3.944 4.170 -0.011 0.000 0.240 236 I C 1.870 178.070 176.117 0.138 0.000 1.081 236 I CA 1.493 62.898 61.300 0.175 0.000 1.353 236 I CB -0.694 37.356 38.000 0.083 0.000 1.054 236 I HN -0.109 nan 8.210 nan 0.000 0.407 237 D N 0.615 121.086 120.400 0.118 0.000 2.133 237 D HA -0.263 4.370 4.640 -0.011 0.000 0.192 237 D C 2.003 178.286 176.300 -0.027 0.000 1.001 237 D CA 1.458 55.560 54.000 0.169 0.000 0.844 237 D CB -0.279 40.641 40.800 0.199 0.000 0.944 237 D HN 0.263 nan 8.370 nan 0.000 0.447 238 E N -0.411 119.752 120.200 -0.062 0.000 2.031 238 E HA -0.137 4.207 4.350 -0.011 0.000 0.193 238 E C 1.934 178.412 176.600 -0.205 0.000 0.994 238 E CA 0.914 57.212 56.400 -0.170 0.000 0.800 238 E CB -0.394 29.188 29.700 -0.198 0.000 0.752 238 E HN 0.225 nan 8.360 nan 0.000 0.447 239 F N -0.230 119.709 119.950 -0.018 0.000 2.234 239 F HA -0.140 4.380 4.527 -0.012 0.000 0.299 239 F C 2.608 178.382 175.800 -0.043 0.000 1.087 239 F CA 1.002 58.993 58.000 -0.015 0.000 1.340 239 F CB -0.846 38.160 39.000 0.010 0.000 1.031 239 F HN 0.277 nan 8.300 nan 0.000 0.500 240 C N 0.402 119.775 119.300 0.122 0.000 2.473 240 C HA -0.142 4.311 4.460 -0.011 0.000 0.279 240 C C 2.784 177.722 174.990 -0.087 0.000 1.250 240 C CA 0.942 59.991 59.018 0.052 0.000 1.713 240 C CB -1.242 26.570 27.740 0.119 0.000 2.066 240 C HN 0.466 nan 8.230 nan 0.000 0.474 241 L N 1.362 122.407 121.223 -0.297 0.000 2.042 241 L HA -0.125 4.208 4.340 -0.011 0.000 0.210 241 L C 2.963 179.615 176.870 -0.363 0.000 1.076 241 L CA 2.102 56.571 54.840 -0.618 0.000 0.749 241 L CB -0.702 40.491 42.059 -1.443 0.000 0.893 241 L HN 0.581 nan 8.230 nan 0.000 0.432 242 S N -1.086 114.506 115.700 -0.179 0.000 2.423 242 S HA -0.152 4.311 4.470 -0.011 0.000 0.231 242 S C 2.061 176.686 174.600 0.042 0.000 1.014 242 S CA 1.552 59.762 58.200 0.018 0.000 0.965 242 S CB -0.148 63.086 63.200 0.056 0.000 0.785 242 S HN 0.397 nan 8.310 nan 0.000 0.495 243 S N 1.342 117.064 115.700 0.037 0.000 2.428 243 S HA 0.201 4.664 4.470 -0.011 0.000 0.230 243 S C 1.636 176.253 174.600 0.029 0.000 1.014 243 S CA 0.899 59.127 58.200 0.046 0.000 0.957 243 S CB -0.348 62.880 63.200 0.048 0.000 0.784 243 S HN 0.506 nan 8.310 nan 0.000 0.499 244 L N 0.807 122.031 121.223 0.001 0.000 2.240 244 L HA -0.023 4.310 4.340 -0.011 0.000 0.211 244 L C 2.435 179.327 176.870 0.036 0.000 1.106 244 L CA 0.861 55.715 54.840 0.023 0.000 0.793 244 L CB -0.828 41.217 42.059 -0.023 0.000 0.927 244 L HN 0.232 nan 8.230 nan 0.000 0.446 245 T N -0.798 113.775 114.554 0.033 0.000 2.929 245 T HA -0.139 4.204 4.350 -0.011 0.000 0.271 245 T C 1.714 176.442 174.700 0.046 0.000 1.085 245 T CA 1.462 63.596 62.100 0.057 0.000 1.125 245 T CB 0.070 68.996 68.868 0.097 0.000 0.874 245 T HN 0.304 nan 8.240 nan 0.000 0.494 246 V N -0.185 119.754 119.914 0.043 0.000 2.788 246 V HA 0.314 4.427 4.120 -0.011 0.000 0.241 246 V C 1.168 177.279 176.094 0.029 0.000 1.083 246 V CA 0.828 63.150 62.300 0.036 0.000 1.103 246 V CB 0.050 31.896 31.823 0.039 0.000 0.800 246 V HN 0.171 nan 8.190 nan 0.000 0.476 247 N N 0.458 119.178 118.700 0.032 0.000 2.234 247 N HA 0.335 5.068 4.740 -0.011 0.000 0.227 247 N C -0.435 175.094 175.510 0.032 0.000 1.151 247 N CA -0.089 52.976 53.050 0.025 0.000 0.865 247 N CB 0.083 38.581 38.487 0.020 0.000 1.066 247 N HN 0.593 nan 8.380 nan 0.000 0.515 248 K N -1.401 119.029 120.400 0.049 0.000 1.112 248 K HA -0.271 4.042 4.320 -0.011 0.000 0.821 248 K C -1.352 175.336 176.600 0.147 0.000 2.067 248 K CA 0.256 56.587 56.287 0.074 0.000 1.411 248 K CB -0.739 31.778 32.500 0.028 0.000 2.656 248 K HN 0.140 nan 8.250 nan 0.000 0.237 249 Y N 1.526 121.855 120.300 0.048 0.000 2.349 249 Y HA 0.266 4.811 4.550 -0.008 0.000 0.324 249 Y C -0.485 175.501 175.900 0.144 0.000 1.005 249 Y CA -0.544 57.596 58.100 0.067 0.000 1.240 249 Y CB 0.901 39.384 38.460 0.039 0.000 1.117 249 Y HN 0.547 nan 8.280 nan 0.000 0.463 250 K N 4.679 124.822 120.400 -0.428 0.000 3.035 250 K HA -0.248 4.065 4.320 -0.011 0.000 0.262 250 K C 0.914 177.403 176.600 -0.186 0.000 1.024 250 K CA 1.092 57.170 56.287 -0.349 0.000 0.748 250 K CB -1.580 30.628 32.500 -0.488 0.000 1.247 250 K HN 1.367 nan 8.250 nan 0.000 0.482 251 G N -1.284 107.417 108.800 -0.166 0.000 2.175 251 G HA2 -0.342 3.611 3.960 -0.011 0.000 0.244 251 G HA3 -0.342 3.611 3.960 -0.011 0.000 0.244 251 G C -0.165 174.547 174.900 -0.313 0.000 0.982 251 G CA 0.354 45.307 45.100 -0.245 0.000 0.641 251 G HN 0.339 nan 8.290 nan 0.000 0.527 252 Y N 1.462 121.745 120.300 -0.027 0.000 2.308 252 Y HA 0.559 5.101 4.550 -0.013 0.000 0.329 252 Y C 0.973 176.864 175.900 -0.015 0.000 1.111 252 Y CA -0.609 57.485 58.100 -0.011 0.000 1.179 252 Y CB 0.843 39.317 38.460 0.023 0.000 1.201 252 Y HN 0.201 nan 8.280 nan 0.000 0.483 253 E N 1.549 121.808 120.200 0.099 0.000 2.366 253 E HA 0.335 4.679 4.350 -0.011 0.000 0.266 253 E C -1.151 175.442 176.600 -0.011 0.000 1.051 253 E CA -0.356 56.062 56.400 0.030 0.000 0.884 253 E CB 1.046 30.741 29.700 -0.008 0.000 1.006 253 E HN 0.286 nan 8.360 nan 0.000 0.417 254 V N 4.582 124.486 119.914 -0.016 0.000 2.349 254 V HA 0.190 4.303 4.120 -0.011 0.000 0.284 254 V C -0.942 175.162 176.094 0.018 0.000 1.014 254 V CA -0.673 61.604 62.300 -0.038 0.000 0.826 254 V CB 0.775 32.588 31.823 -0.016 0.000 1.009 254 V HN 0.432 nan 8.190 nan 0.000 0.431 255 L N 3.877 125.038 121.223 -0.103 0.000 2.295 255 L HA 0.534 4.867 4.340 -0.011 0.000 0.285 255 L C 0.250 176.987 176.870 -0.221 0.000 1.035 255 L CA -0.066 54.718 54.840 -0.094 0.000 0.806 255 L CB 1.362 43.348 42.059 -0.121 0.000 1.214 255 L HN 0.534 nan 8.230 nan 0.000 0.426 256 D N 1.814 121.973 120.400 -0.401 0.000 2.389 256 D HA 0.011 4.644 4.640 -0.011 0.000 0.247 256 D C 0.989 177.122 176.300 -0.278 0.000 1.128 256 D CA 0.036 53.576 54.000 -0.766 0.000 0.884 256 D CB 1.616 42.107 40.800 -0.514 0.000 1.194 256 D HN 0.295 nan 8.370 nan 0.000 0.441 257 V N 4.003 123.784 119.914 -0.221 0.000 3.026 257 V HA -0.132 3.981 4.120 -0.011 0.000 0.265 257 V C 0.728 176.787 176.094 -0.058 0.000 1.121 257 V CA 1.046 63.315 62.300 -0.052 0.000 1.142 257 V CB -0.697 31.104 31.823 -0.036 0.000 0.730 257 V HN 0.502 nan 8.190 nan 0.000 0.503 258 N N 0.000 118.642 118.700 -0.097 0.000 1.763 258 N HA 0.000 4.733 4.740 -0.011 0.000 0.220 258 N CA 0.000 53.011 53.050 -0.065 0.000 0.885 258 N CB 0.000 38.448 38.487 -0.065 0.000 1.341 258 N HN 0.000 nan 8.380 nan 0.000 0.667