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 1dfm_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIDITDYNHA DEILNPQLWK EIEETLLKXP LHVKASDQAS KVGSLIFDPV DATA SEQUENCE GTNQYIKDEL VPKHWKNNIP IPKRFDFLGT DIDFGKRDTL VEVQFSNYPF DATA SEQUENCE LLNNTVRSEL FHKSNXDIDE EGXKVAIIIT KGHXFPASNS SLYYEQAQNQ DATA SEQUENCE LNSLAEYNVF DVPIRLVGLI EDFETDIDIV STTYADKRYS RTITKRDTVK DATA SEQUENCE GKVIDTNTPN TRRRKRGTIV TY 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.618 176.600 0.030 0.000 0.988 2 K CA 0.000 56.306 56.287 0.032 0.000 0.838 2 K CB 0.000 32.520 32.500 0.034 0.000 1.064 3 I N -1.661 118.926 120.570 0.029 0.000 2.686 3 I HA 0.604 4.775 4.170 0.002 0.000 0.295 3 I C -1.450 174.664 176.117 -0.004 0.000 1.114 3 I CA -0.582 60.726 61.300 0.013 0.000 1.038 3 I CB 2.387 40.433 38.000 0.076 0.000 1.238 3 I HN 0.486 nan 8.210 nan 0.000 0.420 4 D N 4.742 125.073 120.400 -0.116 0.000 2.342 4 D HA 0.735 5.376 4.640 0.002 0.000 0.243 4 D C -1.166 175.084 176.300 -0.084 0.000 1.019 4 D CA -0.387 53.558 54.000 -0.091 0.000 0.864 4 D CB 2.237 42.974 40.800 -0.106 0.000 1.315 4 D HN 0.612 nan 8.370 nan 0.000 0.468 5 I N 1.437 122.049 120.570 0.071 0.000 2.730 5 I HA 0.420 4.591 4.170 0.002 0.000 0.298 5 I C -0.727 175.468 176.117 0.130 0.000 1.089 5 I CA -0.593 60.763 61.300 0.093 0.000 1.041 5 I CB 2.606 40.588 38.000 -0.030 0.000 1.235 5 I HN 0.282 nan 8.210 nan 0.000 0.423 6 T N 2.730 117.355 114.554 0.119 0.000 2.928 6 T HA 0.319 4.671 4.350 0.002 0.000 0.296 6 T C -1.292 173.273 174.700 -0.225 0.000 1.000 6 T CA -0.722 61.337 62.100 -0.069 0.000 0.989 6 T CB 1.472 70.308 68.868 -0.052 0.000 1.005 6 T HN 0.339 nan 8.240 nan 0.000 0.442 7 D N 1.933 122.107 120.400 -0.377 0.000 2.168 7 D HA 0.435 5.076 4.640 0.002 0.000 0.246 7 D C -0.819 175.110 176.300 -0.619 0.000 1.050 7 D CA -0.113 53.677 54.000 -0.351 0.000 0.857 7 D CB 1.488 42.158 40.800 -0.218 0.000 1.169 7 D HN 0.416 nan 8.370 nan 0.000 0.453 8 Y N 0.535 120.809 120.300 -0.044 0.000 2.485 8 Y HA 0.189 4.740 4.550 0.002 0.000 0.345 8 Y C 0.886 176.697 175.900 -0.149 0.000 0.998 8 Y CA -0.987 57.065 58.100 -0.081 0.000 1.059 8 Y CB 1.126 39.657 38.460 0.118 0.000 1.234 8 Y HN 0.249 nan 8.280 nan 0.000 0.461 9 N N 3.287 121.878 118.700 -0.181 0.000 2.716 9 N HA -0.259 4.482 4.740 0.002 0.000 0.250 9 N C -0.711 174.723 175.510 -0.126 0.000 1.033 9 N CA 1.433 54.352 53.050 -0.218 0.000 0.727 9 N CB -1.324 37.101 38.487 -0.103 0.000 0.950 9 N HN 0.911 nan 8.380 nan 0.000 0.541 10 H N -3.483 115.568 119.070 -0.032 0.000 2.791 10 H HA -0.235 4.322 4.556 0.002 0.000 0.302 10 H C 1.484 176.799 175.328 -0.022 0.000 1.198 10 H CA 0.975 57.001 56.048 -0.036 0.000 1.145 10 H CB -1.630 28.117 29.762 -0.025 0.000 1.385 10 H HN 0.599 nan 8.280 nan 0.000 0.409 11 A N 0.872 123.705 122.820 0.022 0.000 1.986 11 A HA -0.242 4.079 4.320 0.002 0.000 0.220 11 A C 2.280 179.855 177.584 -0.014 0.000 1.171 11 A CA 1.873 53.923 52.037 0.022 0.000 0.640 11 A CB -0.154 18.855 19.000 0.015 0.000 0.811 11 A HN 0.649 nan 8.150 nan 0.000 0.451 12 D N 0.102 120.474 120.400 -0.047 0.000 2.178 12 D HA -0.203 4.438 4.640 0.002 0.000 0.201 12 D C 1.361 177.651 176.300 -0.017 0.000 0.980 12 D CA 1.568 55.522 54.000 -0.076 0.000 0.842 12 D CB -0.659 40.093 40.800 -0.080 0.000 0.948 12 D HN 0.677 nan 8.370 nan 0.000 0.472 13 E N -0.375 119.843 120.200 0.030 0.000 2.385 13 E HA 0.156 4.507 4.350 0.002 0.000 0.194 13 E C 2.077 178.703 176.600 0.044 0.000 1.013 13 E CA 0.050 56.469 56.400 0.033 0.000 0.866 13 E CB 0.408 30.126 29.700 0.029 0.000 0.832 13 E HN 0.385 nan 8.360 nan 0.000 0.500 14 I N 0.329 120.934 120.570 0.058 0.000 3.172 14 I HA -0.004 4.167 4.170 0.002 0.000 0.278 14 I C 0.576 176.742 176.117 0.082 0.000 1.174 14 I CA -0.298 61.046 61.300 0.074 0.000 1.445 14 I CB 0.425 38.481 38.000 0.094 0.000 1.175 14 I HN 0.079 nan 8.210 nan 0.000 0.447 15 L N 2.920 124.187 121.223 0.074 0.000 2.513 15 L HA 0.020 4.361 4.340 0.002 0.000 0.272 15 L C 0.619 177.567 176.870 0.130 0.000 1.187 15 L CA 0.575 55.480 54.840 0.108 0.000 0.895 15 L CB -0.338 41.759 42.059 0.064 0.000 1.147 15 L HN 0.186 nan 8.230 nan 0.000 0.483 16 N N 6.470 125.265 118.700 0.157 0.000 2.447 16 N HA 0.010 4.751 4.740 0.002 0.000 0.263 16 N C -1.883 173.749 175.510 0.202 0.000 1.226 16 N CA -0.927 52.212 53.050 0.148 0.000 0.906 16 N CB 1.310 39.874 38.487 0.128 0.000 1.060 16 N HN 0.450 nan 8.380 nan 0.000 0.468 17 P HA -0.154 nan 4.420 nan 0.000 0.216 17 P C 1.096 178.525 177.300 0.216 0.000 1.150 17 P CA 1.235 64.462 63.100 0.212 0.000 0.837 17 P CB 0.302 32.089 31.700 0.144 0.000 0.786 18 Q N -0.432 119.464 119.800 0.160 0.000 2.123 18 Q HA -0.071 4.270 4.340 0.002 0.000 0.199 18 Q C 1.961 178.071 176.000 0.182 0.000 0.966 18 Q CA 1.393 57.277 55.803 0.135 0.000 0.845 18 Q CB -1.116 27.677 28.738 0.091 0.000 0.907 18 Q HN 0.173 nan 8.270 nan 0.000 0.439 19 L N -0.772 120.592 121.223 0.236 0.000 2.056 19 L HA -0.126 4.215 4.340 0.002 0.000 0.207 19 L C 2.312 179.445 176.870 0.439 0.000 1.078 19 L CA 1.268 56.337 54.840 0.383 0.000 0.749 19 L CB -0.721 41.551 42.059 0.354 0.000 0.901 19 L HN 0.517 nan 8.230 nan 0.000 0.433 20 W N 1.892 123.311 121.300 0.198 0.000 2.363 20 W HA -0.247 4.414 4.660 0.002 0.000 0.296 20 W C 2.404 178.979 176.519 0.094 0.000 1.212 20 W CA 1.509 58.931 57.345 0.129 0.000 1.260 20 W CB 0.040 29.557 29.460 0.094 0.000 1.131 20 W HN 0.148 nan 8.180 nan 0.000 0.530 21 K N 0.852 121.214 120.400 -0.062 0.000 2.097 21 K HA -0.221 4.100 4.320 0.002 0.000 0.206 21 K C 1.820 178.289 176.600 -0.217 0.000 1.049 21 K CA 1.937 58.105 56.287 -0.198 0.000 0.933 21 K CB -0.272 32.215 32.500 -0.021 0.000 0.717 21 K HN 0.160 nan 8.250 nan 0.000 0.442 22 E N 0.325 120.486 120.200 -0.064 0.000 2.110 22 E HA -0.167 4.184 4.350 0.002 0.000 0.193 22 E C 1.925 178.381 176.600 -0.239 0.000 0.988 22 E CA 0.992 57.374 56.400 -0.029 0.000 0.804 22 E CB 0.062 29.923 29.700 0.268 0.000 0.745 22 E HN 0.281 nan 8.360 nan 0.000 0.458 23 I N 1.080 121.416 120.570 -0.391 0.000 2.286 23 I HA -0.184 3.987 4.170 0.002 0.000 0.245 23 I C 2.458 178.190 176.117 -0.640 0.000 1.104 23 I CA 1.225 62.179 61.300 -0.576 0.000 1.397 23 I CB -1.019 36.646 38.000 -0.558 0.000 1.072 23 I HN 0.189 nan 8.210 nan 0.000 0.417 24 E N 1.572 121.194 120.200 -0.964 0.000 2.051 24 E HA -0.254 4.098 4.350 0.002 0.000 0.192 24 E C 2.018 178.392 176.600 -0.377 0.000 0.991 24 E CA 1.665 57.575 56.400 -0.816 0.000 0.799 24 E CB 0.064 29.161 29.700 -1.005 0.000 0.748 24 E HN 0.658 nan 8.360 nan 0.000 0.449 25 E N -0.350 119.669 120.200 -0.303 0.000 2.153 25 E HA -0.153 4.198 4.350 0.002 0.000 0.194 25 E C 2.013 178.543 176.600 -0.116 0.000 0.988 25 E CA 1.508 57.812 56.400 -0.160 0.000 0.811 25 E CB -0.353 29.278 29.700 -0.115 0.000 0.746 25 E HN 0.082 nan 8.360 nan 0.000 0.466 26 T N 1.838 116.301 114.554 -0.152 0.000 2.708 26 T HA -0.059 4.293 4.350 0.002 0.000 0.266 26 T C 1.898 176.588 174.700 -0.017 0.000 1.037 26 T CA 1.202 63.257 62.100 -0.075 0.000 1.146 26 T CB -0.186 68.588 68.868 -0.158 0.000 0.865 26 T HN 0.132 nan 8.240 nan 0.000 0.435 27 L N 0.403 121.564 121.223 -0.103 0.000 2.093 27 L HA 0.027 4.368 4.340 0.002 0.000 0.208 27 L C 2.430 179.267 176.870 -0.055 0.000 1.085 27 L CA 0.919 55.717 54.840 -0.070 0.000 0.755 27 L CB -0.616 41.394 42.059 -0.082 0.000 0.904 27 L HN 0.246 nan 8.230 nan 0.000 0.435 28 L N -0.195 120.990 121.223 -0.063 0.000 2.093 28 L HA -0.130 4.212 4.340 0.002 0.000 0.208 28 L C 1.750 178.605 176.870 -0.025 0.000 1.085 28 L CA 0.806 55.623 54.840 -0.038 0.000 0.755 28 L CB -0.366 41.669 42.059 -0.039 0.000 0.904 28 L HN 0.230 nan 8.230 nan 0.000 0.435 32 L N 1.840 122.928 121.223 -0.225 0.000 2.499 32 L HA 0.301 4.642 4.340 0.002 0.000 0.273 32 L C -0.527 176.123 176.870 -0.366 0.000 1.195 32 L CA 0.654 55.330 54.840 -0.275 0.000 0.882 32 L CB -0.321 41.583 42.059 -0.260 0.000 1.133 32 L HN 0.294 nan 8.230 nan 0.000 0.483 33 H N 3.959 122.723 119.070 -0.509 0.000 2.467 33 H HA 0.625 5.182 4.556 0.002 0.000 0.326 33 H C -0.284 174.744 175.328 -0.501 0.000 1.094 33 H CA -0.018 55.757 56.048 -0.454 0.000 1.253 33 H CB 1.433 30.917 29.762 -0.464 0.000 1.439 33 H HN 0.607 nan 8.280 nan 0.000 0.479 34 V N 0.743 120.501 119.914 -0.260 0.000 3.074 34 V HA 0.791 4.912 4.120 0.002 0.000 0.314 34 V C -0.667 175.363 176.094 -0.106 0.000 1.117 34 V CA -1.048 61.134 62.300 -0.196 0.000 1.014 34 V CB 2.352 34.084 31.823 -0.151 0.000 1.057 34 V HN 0.930 nan 8.190 nan 0.000 0.438 35 K N 1.477 121.842 120.400 -0.059 0.000 2.571 35 K HA 0.855 5.177 4.320 0.002 0.000 0.289 35 K C -0.872 175.725 176.600 -0.005 0.000 1.028 35 K CA -0.464 55.825 56.287 0.003 0.000 0.895 35 K CB 1.955 34.521 32.500 0.110 0.000 1.534 35 K HN 1.441 nan 8.250 nan 0.000 0.421 36 A N 1.081 123.907 122.820 0.009 0.000 2.366 36 A HA 0.345 4.667 4.320 0.002 0.000 0.272 36 A C 0.116 177.698 177.584 -0.003 0.000 1.135 36 A CA -0.241 51.794 52.037 -0.003 0.000 0.804 36 A CB 0.707 19.705 19.000 -0.003 0.000 1.064 36 A HN 0.633 nan 8.150 nan 0.000 0.499 37 S N 0.059 115.754 115.700 -0.009 0.000 2.593 37 S HA 0.231 4.703 4.470 0.002 0.000 0.269 37 S C 0.288 174.875 174.600 -0.021 0.000 1.334 37 S CA -0.015 58.176 58.200 -0.014 0.000 1.015 37 S CB 0.753 63.950 63.200 -0.006 0.000 0.912 37 S HN 0.699 nan 8.310 nan 0.000 0.541 38 D N 1.106 121.485 120.400 -0.036 0.000 2.535 38 D HA 0.150 4.792 4.640 0.002 0.000 0.229 38 D C 0.103 176.387 176.300 -0.028 0.000 1.238 38 D CA -0.169 53.809 54.000 -0.037 0.000 0.824 38 D CB 0.210 40.974 40.800 -0.060 0.000 1.045 38 D HN 0.618 nan 8.370 nan 0.000 0.500 39 Q N 0.602 120.392 119.800 -0.018 0.000 2.352 39 Q HA 0.435 4.776 4.340 0.002 0.000 0.260 39 Q C -0.189 175.811 176.000 -0.001 0.000 0.976 39 Q CA -0.593 55.206 55.803 -0.006 0.000 0.881 39 Q CB 1.032 29.772 28.738 0.002 0.000 1.235 39 Q HN 0.207 nan 8.270 nan 0.000 0.419 40 A N 2.993 125.815 122.820 0.004 0.000 2.565 40 A HA 0.145 4.467 4.320 0.002 0.000 0.237 40 A C 0.965 178.552 177.584 0.005 0.000 1.053 40 A CA 0.804 52.844 52.037 0.005 0.000 0.755 40 A CB -0.322 18.683 19.000 0.009 0.000 0.980 40 A HN 1.709 nan 8.150 nan 0.000 0.506 41 S N 0.395 116.097 115.700 0.004 0.000 2.929 41 S HA -0.270 4.201 4.470 0.002 0.000 0.271 41 S C 0.425 175.026 174.600 0.002 0.000 1.295 41 S CA 1.980 60.182 58.200 0.004 0.000 1.277 41 S CB -2.293 60.910 63.200 0.006 0.000 1.557 41 S HN 1.931 nan 8.310 nan 0.000 0.666 42 K N 0.123 120.524 120.400 0.001 0.000 2.860 42 K HA 0.642 4.964 4.320 0.002 0.000 0.204 42 K C -0.242 176.356 176.600 -0.003 0.000 1.127 42 K CA -0.230 56.057 56.287 -0.000 0.000 1.050 42 K CB 1.143 33.644 32.500 0.002 0.000 0.745 42 K HN 0.234 nan 8.250 nan 0.000 0.459 43 V N 1.863 121.775 119.914 -0.004 0.000 2.540 43 V HA 0.158 4.279 4.120 0.002 0.000 0.297 43 V C 1.424 177.514 176.094 -0.008 0.000 1.024 43 V CA 1.621 63.917 62.300 -0.007 0.000 1.105 43 V CB 0.336 32.155 31.823 -0.006 0.000 0.938 43 V HN 0.880 nan 8.190 nan 0.000 0.482 44 G N 3.921 112.715 108.800 -0.010 0.000 2.234 44 G HA2 -0.253 3.708 3.960 0.002 0.000 0.235 44 G HA3 -0.253 3.708 3.960 0.002 0.000 0.235 44 G C 0.445 175.335 174.900 -0.016 0.000 0.997 44 G CA 0.187 45.280 45.100 -0.013 0.000 0.623 44 G HN 1.284 nan 8.290 nan 0.000 0.514 45 S N 0.888 116.581 115.700 -0.012 0.000 2.572 45 S HA 0.605 5.077 4.470 0.002 0.000 0.279 45 S C 0.550 175.141 174.600 -0.014 0.000 1.341 45 S CA -0.480 57.713 58.200 -0.013 0.000 1.043 45 S CB 1.128 64.325 63.200 -0.005 0.000 0.887 45 S HN 0.725 nan 8.310 nan 0.000 0.516 46 L N 3.014 124.225 121.223 -0.019 0.000 2.349 46 L HA 0.550 4.891 4.340 0.002 0.000 0.275 46 L C 0.171 177.043 176.870 0.003 0.000 1.115 46 L CA -0.592 54.235 54.840 -0.022 0.000 0.820 46 L CB 0.253 42.286 42.059 -0.043 0.000 1.135 46 L HN 0.755 nan 8.230 nan 0.000 0.445 47 I N -0.949 119.624 120.570 0.004 0.000 3.074 47 I HA 0.454 4.626 4.170 0.002 0.000 0.310 47 I C -0.522 175.613 176.117 0.030 0.000 1.153 47 I CA -1.015 60.312 61.300 0.045 0.000 0.993 47 I CB 1.949 39.978 38.000 0.049 0.000 1.237 47 I HN 0.277 nan 8.210 nan 0.000 0.443 48 F N 2.843 122.737 119.950 -0.093 0.000 2.623 48 F HA 0.095 4.623 4.527 0.002 0.000 0.383 48 F C 0.299 175.997 175.800 -0.172 0.000 1.077 48 F CA 0.513 58.389 58.000 -0.206 0.000 1.268 48 F CB 0.252 39.105 39.000 -0.246 0.000 1.053 48 F HN 0.617 nan 8.300 nan 0.000 0.571 49 D N 8.873 128.834 120.400 -0.732 0.000 2.443 49 D HA 0.270 4.911 4.640 0.002 0.000 0.221 49 D C -1.839 174.132 176.300 -0.549 0.000 1.097 49 D CA -2.577 51.176 54.000 -0.412 0.000 0.865 49 D CB 1.294 41.982 40.800 -0.188 0.000 1.034 49 D HN 0.232 nan 8.370 nan 0.000 0.511 50 P HA -0.119 nan 4.420 nan 0.000 0.221 50 P C 1.421 178.738 177.300 0.029 0.000 1.150 50 P CA 0.311 63.393 63.100 -0.031 0.000 0.800 50 P CB 0.563 32.408 31.700 0.242 0.000 0.787 51 V N 0.900 120.783 119.914 -0.052 0.000 2.270 51 V HA -0.122 3.999 4.120 0.002 0.000 0.245 51 V C 2.927 179.029 176.094 0.013 0.000 1.043 51 V CA 2.528 64.800 62.300 -0.047 0.000 1.014 51 V CB -1.869 29.799 31.823 -0.257 0.000 0.645 51 V HN 0.159 nan 8.190 nan 0.000 0.447 52 G N -0.490 108.330 108.800 0.034 0.000 2.408 52 G HA2 -0.217 3.744 3.960 0.002 0.000 0.217 52 G HA3 -0.217 3.744 3.960 0.002 0.000 0.217 52 G C 1.690 176.387 174.900 -0.339 0.000 1.150 52 G CA 1.499 46.607 45.100 0.012 0.000 0.776 52 G HN 0.475 nan 8.290 nan 0.000 0.542 53 T N 1.326 115.627 114.554 -0.421 0.000 2.708 53 T HA -0.123 4.228 4.350 0.002 0.000 0.266 53 T C 2.329 177.033 174.700 0.005 0.000 1.037 53 T CA 1.121 62.981 62.100 -0.401 0.000 1.146 53 T CB -0.245 68.386 68.868 -0.395 0.000 0.865 53 T HN 0.186 nan 8.240 nan 0.000 0.435 54 N N 0.869 119.663 118.700 0.157 0.000 2.120 54 N HA -0.107 4.634 4.740 0.002 0.000 0.188 54 N C 2.063 177.655 175.510 0.136 0.000 1.024 54 N CA 1.122 54.291 53.050 0.199 0.000 0.852 54 N CB -0.304 38.289 38.487 0.176 0.000 1.003 54 N HN 0.329 nan 8.380 nan 0.000 0.424 55 Q N 0.005 119.853 119.800 0.080 0.000 2.119 55 Q HA -0.107 4.234 4.340 0.002 0.000 0.201 55 Q C 1.834 177.873 176.000 0.066 0.000 0.972 55 Q CA 1.187 57.035 55.803 0.075 0.000 0.847 55 Q CB -0.477 28.305 28.738 0.073 0.000 0.903 55 Q HN 0.447 nan 8.270 nan 0.000 0.433 56 Y N -0.067 120.169 120.300 -0.106 0.000 2.145 56 Y HA -0.158 4.393 4.550 0.002 0.000 0.286 56 Y C 1.725 177.574 175.900 -0.084 0.000 1.145 56 Y CA 1.821 59.852 58.100 -0.116 0.000 1.148 56 Y CB -0.112 38.193 38.460 -0.259 0.000 0.981 56 Y HN 0.143 nan 8.280 nan 0.000 0.507 57 I N 0.204 120.869 120.570 0.159 0.000 2.226 57 I HA -0.312 3.859 4.170 0.002 0.000 0.245 57 I C 2.561 178.618 176.117 -0.100 0.000 1.100 57 I CA 1.683 62.989 61.300 0.010 0.000 1.374 57 I CB -0.434 37.566 38.000 0.001 0.000 1.057 57 I HN 0.157 nan 8.210 nan 0.000 0.413 58 K N 0.960 121.431 120.400 0.118 0.000 2.026 58 K HA -0.235 4.086 4.320 0.002 0.000 0.208 58 K C 1.638 178.271 176.600 0.056 0.000 1.048 58 K CA 1.993 58.436 56.287 0.261 0.000 0.929 58 K CB -0.063 32.597 32.500 0.267 0.000 0.713 58 K HN 0.203 nan 8.250 nan 0.000 0.439 59 D N 0.633 121.010 120.400 -0.040 0.000 2.218 59 D HA -0.129 4.512 4.640 0.002 0.000 0.204 59 D C 1.744 177.940 176.300 -0.173 0.000 0.976 59 D CA 0.918 54.853 54.000 -0.108 0.000 0.853 59 D CB 0.108 40.814 40.800 -0.157 0.000 0.939 59 D HN 0.323 nan 8.370 nan 0.000 0.481 60 E N -0.124 119.932 120.200 -0.240 0.000 2.140 60 E HA 0.055 4.407 4.350 0.002 0.000 0.191 60 E C 2.377 178.868 176.600 -0.182 0.000 0.973 60 E CA 0.102 56.357 56.400 -0.242 0.000 0.829 60 E CB 0.193 29.724 29.700 -0.282 0.000 0.781 60 E HN 0.319 nan 8.360 nan 0.000 0.466 61 L N 0.496 121.583 121.223 -0.227 0.000 2.162 61 L HA -0.057 4.284 4.340 0.002 0.000 0.205 61 L C 2.492 179.390 176.870 0.046 0.000 1.086 61 L CA 0.340 55.052 54.840 -0.214 0.000 0.778 61 L CB -0.278 41.379 42.059 -0.670 0.000 0.928 61 L HN -0.044 nan 8.230 nan 0.000 0.446 62 V N 0.705 120.660 119.914 0.069 0.000 2.287 62 V HA -0.168 3.953 4.120 0.002 0.000 0.248 62 V C -0.214 175.877 176.094 -0.004 0.000 1.053 62 V CA 1.989 64.359 62.300 0.118 0.000 1.027 62 V CB -1.452 30.445 31.823 0.122 0.000 0.646 62 V HN 0.329 nan 8.190 nan 0.000 0.447 63 P HA -0.108 nan 4.420 nan 0.000 0.222 63 P C 1.205 178.283 177.300 -0.370 0.000 1.147 63 P CA 1.179 64.170 63.100 -0.181 0.000 0.790 63 P CB -0.066 31.559 31.700 -0.126 0.000 0.780 64 K N -1.459 118.828 120.400 -0.189 0.000 2.476 64 K HA 0.026 4.347 4.320 0.002 0.000 0.196 64 K C -0.216 176.349 176.600 -0.059 0.000 1.025 64 K CA 0.057 56.279 56.287 -0.110 0.000 1.138 64 K CB -0.289 32.298 32.500 0.145 0.000 0.860 64 K HN 0.226 nan 8.250 nan 0.000 0.515 65 H N -2.846 116.282 119.070 0.098 0.000 3.049 65 H HA -0.144 4.413 4.556 0.002 0.000 0.250 65 H C -0.965 174.337 175.328 -0.045 0.000 1.219 65 H CA 0.707 56.761 56.048 0.010 0.000 1.117 65 H CB -2.188 27.536 29.762 -0.063 0.000 1.251 65 H HN 0.247 nan 8.280 nan 0.000 0.338 66 W N 2.429 123.779 121.300 0.083 0.000 2.315 66 W HA 0.373 5.035 4.660 0.002 0.000 0.316 66 W C 0.831 177.456 176.519 0.176 0.000 1.211 66 W CA -0.251 57.165 57.345 0.117 0.000 1.201 66 W CB 0.730 30.221 29.460 0.052 0.000 1.184 66 W HN -0.112 nan 8.180 nan 0.000 0.544 67 K N 2.857 123.453 120.400 0.327 0.000 2.174 67 K HA 0.145 4.466 4.320 0.002 0.000 0.275 67 K C -0.013 176.756 176.600 0.281 0.000 1.015 67 K CA -0.667 55.761 56.287 0.235 0.000 0.933 67 K CB 0.983 33.555 32.500 0.120 0.000 1.025 67 K HN 0.478 nan 8.250 nan 0.000 0.463 68 N N 1.921 120.706 118.700 0.141 0.000 2.456 68 N HA 0.060 4.802 4.740 0.002 0.000 0.296 68 N C -0.815 174.609 175.510 -0.142 0.000 1.102 68 N CA -0.199 52.789 53.050 -0.104 0.000 0.924 68 N CB 0.668 39.104 38.487 -0.085 0.000 1.186 68 N HN 0.642 nan 8.380 nan 0.000 0.492 69 N N 1.341 119.885 118.700 -0.259 0.000 2.705 69 N HA -0.191 4.550 4.740 0.002 0.000 0.255 69 N C -0.579 174.878 175.510 -0.088 0.000 1.008 69 N CA 0.050 53.001 53.050 -0.165 0.000 0.742 69 N CB -0.950 37.453 38.487 -0.140 0.000 0.906 69 N HN 0.525 nan 8.380 nan 0.000 0.541 70 I N 1.492 122.021 120.570 -0.067 0.000 2.618 70 I HA 0.104 4.275 4.170 0.002 0.000 0.284 70 I C -1.457 174.623 176.117 -0.061 0.000 1.146 70 I CA -1.417 59.857 61.300 -0.043 0.000 1.425 70 I CB 0.278 38.264 38.000 -0.023 0.000 1.383 70 I HN -0.006 nan 8.210 nan 0.000 0.562 71 P HA 0.164 nan 4.420 nan 0.000 0.271 71 P C -0.514 176.731 177.300 -0.091 0.000 1.218 71 P CA 0.016 63.079 63.100 -0.061 0.000 0.780 71 P CB 0.994 32.666 31.700 -0.046 0.000 0.901 72 I N 3.963 124.475 120.570 -0.097 0.000 2.396 72 I HA 0.224 4.395 4.170 0.002 0.000 0.292 72 I C -1.793 174.269 176.117 -0.091 0.000 0.999 72 I CA -2.440 58.769 61.300 -0.151 0.000 1.310 72 I CB 0.808 38.732 38.000 -0.126 0.000 1.404 72 I HN 0.199 nan 8.210 nan 0.000 0.496 73 P HA 0.068 nan 4.420 nan 0.000 0.267 73 P C 0.158 177.435 177.300 -0.040 0.000 1.200 73 P CA -0.183 62.884 63.100 -0.056 0.000 0.772 73 P CB 0.560 32.225 31.700 -0.058 0.000 0.855 74 K N 1.868 122.245 120.400 -0.039 0.000 2.089 74 K HA -0.234 4.088 4.320 0.002 0.000 0.210 74 K C 1.822 178.406 176.600 -0.026 0.000 1.048 74 K CA 1.479 57.752 56.287 -0.023 0.000 0.926 74 K CB -0.131 32.360 32.500 -0.016 0.000 0.714 74 K HN 0.413 nan 8.250 nan 0.000 0.448 75 R N -0.167 120.283 120.500 -0.083 0.000 2.285 75 R HA -0.084 4.257 4.340 0.002 0.000 0.213 75 R C 0.691 176.875 176.300 -0.193 0.000 1.068 75 R CA 1.057 57.074 56.100 -0.138 0.000 1.004 75 R CB -0.338 29.795 30.300 -0.277 0.000 0.873 75 R HN 0.181 nan 8.270 nan 0.000 0.467 76 F N 1.763 121.609 119.950 -0.174 0.000 2.764 76 F HA 0.145 4.674 4.527 0.002 0.000 0.310 76 F C 0.872 176.291 175.800 -0.636 0.000 1.124 76 F CA -1.671 56.024 58.000 -0.509 0.000 1.252 76 F CB 0.269 39.178 39.000 -0.152 0.000 1.010 76 F HN -0.012 nan 8.300 nan 0.000 0.518 77 D N 0.103 120.373 120.400 -0.217 0.000 2.221 77 D HA -0.270 4.371 4.640 0.002 0.000 0.204 77 D C 1.722 177.953 176.300 -0.114 0.000 0.982 77 D CA 1.187 55.123 54.000 -0.107 0.000 0.857 77 D CB -1.108 39.695 40.800 0.006 0.000 0.934 77 D HN 0.397 nan 8.370 nan 0.000 0.475 78 F N -0.467 119.568 119.950 0.142 0.000 2.699 78 F HA 0.252 4.780 4.527 0.002 0.000 0.298 78 F C 1.840 177.699 175.800 0.098 0.000 1.154 78 F CA 0.005 58.066 58.000 0.102 0.000 1.457 78 F CB -0.633 38.422 39.000 0.092 0.000 1.106 78 F HN -0.095 nan 8.300 nan 0.000 0.585 79 L N 0.298 121.324 121.223 -0.329 0.000 2.529 79 L HA 0.498 4.839 4.340 0.002 0.000 0.223 79 L C 1.002 177.874 176.870 0.003 0.000 1.113 79 L CA 0.412 55.187 54.840 -0.109 0.000 0.861 79 L CB -0.283 41.659 42.059 -0.196 0.000 1.012 79 L HN 0.466 nan 8.230 nan 0.000 0.461 80 G N -0.911 107.892 108.800 0.004 0.000 2.361 80 G HA2 -0.010 3.952 3.960 0.002 0.000 0.305 80 G HA3 -0.010 3.952 3.960 0.002 0.000 0.305 80 G C 0.199 175.112 174.900 0.021 0.000 1.367 80 G CA 0.002 45.128 45.100 0.042 0.000 0.951 80 G HN -0.058 nan 8.290 nan 0.000 0.615 81 T N -2.946 111.618 114.554 0.017 0.000 3.033 81 T HA 0.426 4.777 4.350 0.002 0.000 0.248 81 T C 0.514 175.201 174.700 -0.022 0.000 1.040 81 T CA 1.934 64.031 62.100 -0.004 0.000 1.133 81 T CB -0.043 68.823 68.868 -0.005 0.000 0.895 81 T HN 1.372 nan 8.240 nan 0.000 0.465 82 D N -0.295 120.094 120.400 -0.019 0.000 2.692 82 D HA 0.451 5.092 4.640 0.002 0.000 0.290 82 D C -1.523 174.760 176.300 -0.029 0.000 1.281 82 D CA -0.993 52.982 54.000 -0.042 0.000 0.804 82 D CB 0.553 41.317 40.800 -0.060 0.000 1.331 82 D HN 0.286 nan 8.370 nan 0.000 0.432 83 I N 0.641 121.184 120.570 -0.046 0.000 2.530 83 I HA 0.213 4.384 4.170 0.002 0.000 0.297 83 I C 0.501 176.562 176.117 -0.095 0.000 1.011 83 I CA -0.812 60.477 61.300 -0.019 0.000 1.107 83 I CB 1.918 39.934 38.000 0.027 0.000 1.285 83 I HN 0.271 nan 8.210 nan 0.000 0.436 84 D N 4.027 124.351 120.400 -0.125 0.000 2.106 84 D HA -0.103 4.539 4.640 0.002 0.000 0.191 84 D C -0.265 175.651 176.300 -0.641 0.000 0.997 84 D CA 2.297 56.074 54.000 -0.371 0.000 0.834 84 D CB 0.064 40.727 40.800 -0.228 0.000 0.956 84 D HN 0.222 nan 8.370 nan 0.000 0.448 85 F N -2.015 117.981 119.950 0.078 0.000 2.645 85 F HA 0.598 5.126 4.527 0.002 0.000 0.310 85 F C 0.447 176.404 175.800 0.262 0.000 1.102 85 F CA -1.009 57.094 58.000 0.172 0.000 0.952 85 F CB 2.503 41.607 39.000 0.174 0.000 1.326 85 F HN -0.142 nan 8.300 nan 0.000 0.456 86 G N 1.251 110.380 108.800 0.548 0.000 2.742 86 G HA2 0.606 4.567 3.960 0.002 0.000 0.296 86 G HA3 0.606 4.567 3.960 0.002 0.000 0.296 86 G C -2.393 172.628 174.900 0.202 0.000 1.436 86 G CA -0.872 44.462 45.100 0.390 0.000 0.928 86 G HN 0.655 nan 8.290 nan 0.000 0.520 87 K N 1.109 121.444 120.400 -0.108 0.000 2.550 87 K HA 0.544 4.865 4.320 0.002 0.000 0.252 87 K C 0.987 177.412 176.600 -0.291 0.000 0.943 87 K CA -0.686 55.310 56.287 -0.485 0.000 0.806 87 K CB 1.538 33.122 32.500 -1.527 0.000 1.289 87 K HN 0.772 nan 8.250 nan 0.000 0.435 88 R N 0.795 121.184 120.500 -0.185 0.000 3.830 88 R HA -0.278 4.063 4.340 0.002 0.000 0.431 88 R C 0.155 176.439 176.300 -0.026 0.000 0.243 88 R CA 2.318 58.361 56.100 -0.095 0.000 1.371 88 R CB -1.444 28.796 30.300 -0.100 0.000 0.946 88 R HN 0.941 nan 8.270 nan 0.000 0.585 89 D N 0.753 121.158 120.400 0.008 0.000 2.368 89 D HA 0.102 4.743 4.640 0.002 0.000 0.218 89 D C -0.329 176.042 176.300 0.119 0.000 1.112 89 D CA 0.264 54.302 54.000 0.064 0.000 0.834 89 D CB 0.439 41.281 40.800 0.071 0.000 0.953 89 D HN 0.235 nan 8.370 nan 0.000 0.505 90 T N 1.233 115.867 114.554 0.134 0.000 2.807 90 T HA 0.449 4.800 4.350 0.002 0.000 0.279 90 T C -0.321 174.569 174.700 0.317 0.000 0.993 90 T CA -0.819 61.428 62.100 0.244 0.000 0.970 90 T CB 2.019 71.090 68.868 0.339 0.000 0.950 90 T HN 0.185 nan 8.240 nan 0.000 0.441 91 L N 3.608 125.006 121.223 0.292 0.000 2.331 91 L HA 0.904 5.245 4.340 0.002 0.000 0.275 91 L C -1.425 175.618 176.870 0.287 0.000 1.022 91 L CA -0.747 54.265 54.840 0.286 0.000 0.812 91 L CB 1.159 43.355 42.059 0.230 0.000 1.257 91 L HN 0.383 nan 8.230 nan 0.000 0.435 92 V N 3.274 123.360 119.914 0.286 0.000 2.638 92 V HA 0.532 4.654 4.120 0.002 0.000 0.306 92 V C -0.859 175.348 176.094 0.189 0.000 1.052 92 V CA -0.686 61.739 62.300 0.209 0.000 0.885 92 V CB 1.939 33.844 31.823 0.136 0.000 0.999 92 V HN 0.736 nan 8.190 nan 0.000 0.424 93 E N 2.801 123.062 120.200 0.102 0.000 2.210 93 E HA 0.534 4.885 4.350 0.002 0.000 0.266 93 E C -1.291 175.287 176.600 -0.037 0.000 0.883 93 E CA -0.560 55.858 56.400 0.030 0.000 0.761 93 E CB 2.680 32.376 29.700 -0.007 0.000 1.156 93 E HN 0.379 nan 8.360 nan 0.000 0.412 94 V N 3.239 123.094 119.914 -0.099 0.000 2.347 94 V HA 0.210 4.332 4.120 0.002 0.000 0.280 94 V C -0.230 175.566 176.094 -0.496 0.000 1.021 94 V CA -0.602 61.521 62.300 -0.295 0.000 0.847 94 V CB 1.332 33.043 31.823 -0.186 0.000 0.990 94 V HN 0.453 nan 8.190 nan 0.000 0.444 95 Q N 4.155 123.589 119.800 -0.610 0.000 2.464 95 Q HA 0.511 4.852 4.340 0.002 0.000 0.256 95 Q C -0.906 174.874 176.000 -0.367 0.000 1.020 95 Q CA -0.231 55.313 55.803 -0.432 0.000 0.716 95 Q CB 0.895 29.519 28.738 -0.190 0.000 1.230 95 Q HN 0.597 nan 8.270 nan 0.000 0.494 96 F N -0.158 119.801 119.950 0.016 0.000 2.683 96 F HA 0.390 4.918 4.527 0.002 0.000 0.306 96 F C 1.043 176.879 175.800 0.061 0.000 1.102 96 F CA -0.347 57.688 58.000 0.058 0.000 1.244 96 F CB 0.315 39.398 39.000 0.139 0.000 1.029 96 F HN 0.378 nan 8.300 nan 0.000 0.545 97 S N 0.637 116.407 115.700 0.116 0.000 2.546 97 S HA 0.218 4.689 4.470 0.002 0.000 0.265 97 S C 0.373 175.116 174.600 0.238 0.000 1.190 97 S CA -0.565 57.712 58.200 0.129 0.000 1.014 97 S CB 0.011 63.164 63.200 -0.078 0.000 1.087 97 S HN 0.505 nan 8.310 nan 0.000 0.525 98 N N -0.280 118.595 118.700 0.292 0.000 2.482 98 N HA 0.091 4.832 4.740 0.002 0.000 0.260 98 N C 0.974 176.538 175.510 0.089 0.000 1.236 98 N CA 0.060 53.207 53.050 0.162 0.000 0.938 98 N CB 0.150 38.644 38.487 0.012 0.000 1.128 98 N HN 0.785 nan 8.380 nan 0.000 0.448 99 Y N -1.006 119.368 120.300 0.124 0.000 2.228 99 Y HA -0.051 4.500 4.550 0.002 0.000 0.285 99 Y C -0.964 174.948 175.900 0.021 0.000 1.178 99 Y CA 0.619 58.755 58.100 0.061 0.000 1.202 99 Y CB -2.219 36.250 38.460 0.016 0.000 0.974 99 Y HN 0.508 nan 8.280 nan 0.000 0.527 100 P HA -0.183 nan 4.420 nan 0.000 0.225 100 P C 1.136 178.314 177.300 -0.204 0.000 1.148 100 P CA 1.165 64.078 63.100 -0.312 0.000 0.779 100 P CB -0.377 31.039 31.700 -0.472 0.000 0.780 101 F N 0.203 120.073 119.950 -0.133 0.000 2.333 101 F HA -0.119 4.409 4.527 0.002 0.000 0.300 101 F C 2.454 178.199 175.800 -0.092 0.000 1.083 101 F CA 0.780 58.722 58.000 -0.097 0.000 1.395 101 F CB -0.882 38.073 39.000 -0.075 0.000 1.056 101 F HN -0.133 nan 8.300 nan 0.000 0.529 102 L N -0.049 121.229 121.223 0.092 0.000 2.017 102 L HA -0.215 4.127 4.340 0.002 0.000 0.208 102 L C 2.012 178.837 176.870 -0.074 0.000 1.073 102 L CA 2.022 56.863 54.840 0.002 0.000 0.745 102 L CB -0.877 41.174 42.059 -0.013 0.000 0.894 102 L HN 0.188 nan 8.230 nan 0.000 0.432 103 L N 0.035 121.209 121.223 -0.081 0.000 2.156 103 L HA -0.186 4.155 4.340 0.002 0.000 0.208 103 L C 2.518 179.305 176.870 -0.138 0.000 1.095 103 L CA 1.119 55.882 54.840 -0.129 0.000 0.770 103 L CB -0.739 41.260 42.059 -0.101 0.000 0.914 103 L HN 0.461 nan 8.230 nan 0.000 0.439 104 N N 1.024 119.656 118.700 -0.113 0.000 2.084 104 N HA -0.231 4.510 4.740 0.002 0.000 0.190 104 N C 1.390 176.837 175.510 -0.105 0.000 1.030 104 N CA 1.849 54.834 53.050 -0.109 0.000 0.849 104 N CB -0.187 38.233 38.487 -0.112 0.000 1.012 104 N HN 0.462 nan 8.380 nan 0.000 0.423 105 N N -0.845 117.823 118.700 -0.054 0.000 2.188 105 N HA -0.067 4.674 4.740 0.002 0.000 0.184 105 N C 1.371 176.767 175.510 -0.189 0.000 1.018 105 N CA 1.397 54.399 53.050 -0.081 0.000 0.858 105 N CB -0.017 38.454 38.487 -0.026 0.000 0.989 105 N HN 0.268 nan 8.380 nan 0.000 0.426 106 T N 0.694 115.107 114.554 -0.234 0.000 2.701 106 T HA -0.069 4.282 4.350 0.002 0.000 0.263 106 T C 2.189 176.666 174.700 -0.373 0.000 1.040 106 T CA 0.789 62.666 62.100 -0.371 0.000 1.147 106 T CB -0.259 68.316 68.868 -0.489 0.000 0.865 106 T HN -0.023 nan 8.240 nan 0.000 0.426 107 V N 2.796 122.528 119.914 -0.302 0.000 2.343 107 V HA -0.201 3.921 4.120 0.002 0.000 0.247 107 V C 2.703 178.582 176.094 -0.358 0.000 1.051 107 V CA 2.035 64.176 62.300 -0.265 0.000 1.036 107 V CB -0.723 30.989 31.823 -0.185 0.000 0.654 107 V HN 0.539 nan 8.190 nan 0.000 0.451 108 R N 0.205 120.440 120.500 -0.442 0.000 2.115 108 R HA -0.103 4.239 4.340 0.002 0.000 0.230 108 R C 2.180 177.732 176.300 -1.247 0.000 1.111 108 R CA 1.834 57.446 56.100 -0.812 0.000 0.976 108 R CB -0.764 29.103 30.300 -0.721 0.000 0.870 108 R HN 0.407 nan 8.270 nan 0.000 0.445 109 S N 1.057 116.320 115.700 -0.728 0.000 2.383 109 S HA -0.153 4.318 4.470 0.002 0.000 0.227 109 S C 1.660 176.117 174.600 -0.238 0.000 1.026 109 S CA 1.534 59.485 58.200 -0.414 0.000 0.981 109 S CB -0.149 62.954 63.200 -0.161 0.000 0.818 109 S HN 0.476 nan 8.310 nan 0.000 0.472 110 E N 1.783 121.836 120.200 -0.245 0.000 2.051 110 E HA -0.082 4.269 4.350 0.002 0.000 0.192 110 E C 1.830 178.403 176.600 -0.045 0.000 0.991 110 E CA 1.148 57.504 56.400 -0.073 0.000 0.799 110 E CB -0.454 29.214 29.700 -0.053 0.000 0.748 110 E HN 0.467 nan 8.360 nan 0.000 0.449 111 L N -0.358 120.721 121.223 -0.240 0.000 2.056 111 L HA -0.117 4.224 4.340 0.002 0.000 0.207 111 L C 2.285 179.106 176.870 -0.083 0.000 1.078 111 L CA 0.830 55.542 54.840 -0.212 0.000 0.749 111 L CB -0.526 41.251 42.059 -0.471 0.000 0.901 111 L HN 0.158 nan 8.230 nan 0.000 0.433 112 F N -0.691 119.128 119.950 -0.219 0.000 2.126 112 F HA -0.265 4.263 4.527 0.002 0.000 0.299 112 F C 2.707 178.590 175.800 0.138 0.000 1.096 112 F CA 1.417 59.400 58.000 -0.028 0.000 1.255 112 F CB -1.434 37.552 39.000 -0.023 0.000 0.997 112 F HN 0.224 nan 8.300 nan 0.000 0.479 113 H N 0.954 120.157 119.070 0.220 0.000 2.353 113 H HA -0.112 4.445 4.556 0.002 0.000 0.300 113 H C 2.054 177.478 175.328 0.160 0.000 1.090 113 H CA 1.717 57.868 56.048 0.172 0.000 1.327 113 H CB 0.071 29.913 29.762 0.133 0.000 1.383 113 H HN 0.236 nan 8.280 nan 0.000 0.508 114 K N 0.268 120.810 120.400 0.237 0.000 2.097 114 K HA -0.085 4.236 4.320 0.002 0.000 0.206 114 K C 2.283 178.968 176.600 0.141 0.000 1.049 114 K CA 1.552 57.939 56.287 0.167 0.000 0.933 114 K CB 0.038 32.652 32.500 0.190 0.000 0.717 114 K HN 0.323 nan 8.250 nan 0.000 0.442 115 S N 0.398 116.241 115.700 0.239 0.000 2.528 115 S HA -0.027 4.445 4.470 0.002 0.000 0.219 115 S C 0.359 175.043 174.600 0.140 0.000 0.985 115 S CA 0.081 58.418 58.200 0.229 0.000 0.914 115 S CB -0.342 63.106 63.200 0.413 0.000 0.776 115 S HN 0.409 nan 8.310 nan 0.000 0.526 119 I N -0.296 120.274 120.570 0.001 0.000 3.196 119 I HA 0.014 4.185 4.170 0.002 0.000 0.248 119 I C 0.329 176.444 176.117 -0.002 0.000 1.105 119 I CA 0.427 61.729 61.300 0.004 0.000 1.482 119 I CB 0.442 38.472 38.000 0.051 0.000 1.400 119 I HN 0.241 nan 8.210 nan 0.000 0.464 120 D N 1.571 121.968 120.400 -0.006 0.000 2.468 120 D HA 0.160 4.802 4.640 0.002 0.000 0.272 120 D C -0.796 175.487 176.300 -0.027 0.000 1.221 120 D CA -0.232 53.755 54.000 -0.021 0.000 0.860 120 D CB 0.087 40.863 40.800 -0.040 0.000 1.190 120 D HN 0.193 nan 8.370 nan 0.000 0.509 121 E N 1.163 121.351 120.200 -0.021 0.000 2.240 121 E HA -0.268 4.083 4.350 0.002 0.000 0.194 121 E C -0.545 176.045 176.600 -0.017 0.000 1.385 121 E CA 0.839 57.227 56.400 -0.021 0.000 0.686 121 E CB -0.628 29.057 29.700 -0.026 0.000 1.125 121 E HN 0.658 nan 8.360 nan 0.000 0.359 122 E N -1.471 118.724 120.200 -0.008 0.000 2.650 122 E HA 0.306 4.658 4.350 0.002 0.000 0.297 122 E C 0.012 176.620 176.600 0.014 0.000 1.131 122 E CA 0.031 56.432 56.400 0.001 0.000 0.913 122 E CB 0.767 30.466 29.700 -0.002 0.000 1.181 122 E HN 0.181 nan 8.360 nan 0.000 0.440 126 V N 0.523 120.561 119.914 0.207 0.000 3.147 126 V HA 0.803 4.925 4.120 0.002 0.000 0.299 126 V C -2.082 174.118 176.094 0.177 0.000 1.302 126 V CA -0.397 62.001 62.300 0.164 0.000 1.015 126 V CB 2.118 34.029 31.823 0.147 0.000 1.086 126 V HN 0.171 nan 8.190 nan 0.000 0.437 127 A N 5.951 128.858 122.820 0.146 0.000 2.365 127 A HA 0.932 5.253 4.320 0.002 0.000 0.318 127 A C -1.050 176.618 177.584 0.138 0.000 1.091 127 A CA -0.664 51.462 52.037 0.148 0.000 0.763 127 A CB 1.372 20.434 19.000 0.104 0.000 1.248 127 A HN 0.871 nan 8.150 nan 0.000 0.442 128 I N 2.411 123.073 120.570 0.152 0.000 2.406 128 I HA 0.398 4.569 4.170 0.002 0.000 0.290 128 I C -0.851 175.331 176.117 0.108 0.000 0.999 128 I CA -0.270 61.118 61.300 0.145 0.000 1.124 128 I CB 1.660 39.774 38.000 0.190 0.000 1.289 128 I HN 0.487 nan 8.210 nan 0.000 0.441 129 I N 7.214 127.842 120.570 0.096 0.000 2.389 129 I HA 0.424 4.595 4.170 0.002 0.000 0.288 129 I C -0.431 175.732 176.117 0.076 0.000 0.999 129 I CA -0.498 60.836 61.300 0.057 0.000 1.129 129 I CB 1.761 39.780 38.000 0.032 0.000 1.288 129 I HN 0.377 nan 8.210 nan 0.000 0.444 130 I N 6.100 126.681 120.570 0.019 0.000 2.336 130 I HA 0.381 4.552 4.170 0.002 0.000 0.292 130 I C 0.333 176.443 176.117 -0.011 0.000 0.991 130 I CA -0.054 61.264 61.300 0.030 0.000 1.227 130 I CB 1.774 39.772 38.000 -0.002 0.000 1.366 130 I HN 0.613 nan 8.210 nan 0.000 0.466 131 T N 2.585 117.229 114.554 0.150 0.000 2.865 131 T HA 0.556 4.907 4.350 0.002 0.000 0.294 131 T C -0.834 174.065 174.700 0.332 0.000 1.119 131 T CA -1.141 61.115 62.100 0.259 0.000 1.007 131 T CB 2.032 71.059 68.868 0.265 0.000 1.225 131 T HN 0.584 nan 8.240 nan 0.000 0.515 132 K N 0.431 120.999 120.400 0.280 0.000 2.123 132 K HA 0.698 5.019 4.320 0.002 0.000 0.259 132 K C 0.488 177.205 176.600 0.195 0.000 0.960 132 K CA -0.980 55.318 56.287 0.018 0.000 0.872 132 K CB 1.325 33.358 32.500 -0.777 0.000 1.079 132 K HN 0.833 nan 8.250 nan 0.000 0.440 133 G N 1.410 110.363 108.800 0.254 0.000 2.594 133 G HA2 -0.012 3.950 3.960 0.002 0.000 0.243 133 G HA3 -0.012 3.950 3.960 0.002 0.000 0.243 133 G C -0.155 174.849 174.900 0.172 0.000 1.229 133 G CA -0.402 44.849 45.100 0.251 0.000 0.843 133 G HN 0.780 nan 8.290 nan 0.000 0.578 137 P HA 0.552 nan 4.420 nan 0.000 0.269 137 P C -0.894 176.458 177.300 0.087 0.000 1.209 137 P CA 0.081 63.201 63.100 0.033 0.000 0.776 137 P CB 1.600 33.323 31.700 0.039 0.000 0.876 138 A N 1.656 124.505 122.820 0.048 0.000 2.564 138 A HA 0.557 4.878 4.320 0.002 0.000 0.291 138 A C -0.317 177.307 177.584 0.066 0.000 1.102 138 A CA -0.493 51.595 52.037 0.085 0.000 0.660 138 A CB 0.350 19.396 19.000 0.077 0.000 1.283 138 A HN 0.568 nan 8.150 nan 0.000 0.430 139 S N 1.410 117.161 115.700 0.084 0.000 2.558 139 S HA 0.149 4.621 4.470 0.002 0.000 0.291 139 S C 0.141 174.798 174.600 0.095 0.000 1.306 139 S CA -0.216 58.030 58.200 0.077 0.000 1.056 139 S CB -0.206 63.046 63.200 0.087 0.000 0.836 139 S HN 0.608 nan 8.310 nan 0.000 0.504 140 N N 1.772 120.524 118.700 0.086 0.000 2.412 140 N HA 0.087 4.828 4.740 0.002 0.000 0.254 140 N C 0.710 176.318 175.510 0.164 0.000 1.232 140 N CA 0.789 53.904 53.050 0.108 0.000 0.880 140 N CB 0.285 38.827 38.487 0.092 0.000 1.076 140 N HN 0.792 nan 8.380 nan 0.000 0.458 141 S N -1.549 114.283 115.700 0.220 0.000 2.929 141 S HA -0.198 4.274 4.470 0.002 0.000 0.271 141 S C 0.163 174.984 174.600 0.368 0.000 1.295 141 S CA 1.093 59.506 58.200 0.355 0.000 1.277 141 S CB -1.693 61.728 63.200 0.367 0.000 1.557 141 S HN 0.841 nan 8.310 nan 0.000 0.666 142 S N 1.559 117.423 115.700 0.274 0.000 2.549 142 S HA 0.501 4.972 4.470 0.002 0.000 0.283 142 S C 0.179 174.979 174.600 0.333 0.000 1.320 142 S CA -0.773 57.590 58.200 0.271 0.000 1.058 142 S CB 0.926 64.258 63.200 0.220 0.000 0.882 142 S HN 0.520 nan 8.310 nan 0.000 0.498 143 L N 3.313 124.717 121.223 0.302 0.000 2.514 143 L HA 0.289 4.630 4.340 0.002 0.000 0.280 143 L C -0.451 176.594 176.870 0.293 0.000 1.223 143 L CA 0.469 55.460 54.840 0.251 0.000 0.864 143 L CB -0.479 41.693 42.059 0.188 0.000 1.118 143 L HN 0.761 nan 8.230 nan 0.000 0.494 144 Y N 2.594 122.995 120.300 0.168 0.000 2.576 144 Y HA 0.332 4.883 4.550 0.002 0.000 0.346 144 Y C 0.381 176.407 175.900 0.210 0.000 1.018 144 Y CA -1.242 56.963 58.100 0.175 0.000 1.050 144 Y CB 0.090 38.651 38.460 0.168 0.000 1.280 144 Y HN 0.628 nan 8.280 nan 0.000 0.474 145 Y N 1.622 122.064 120.300 0.236 0.000 2.114 145 Y HA -0.211 4.340 4.550 0.002 0.000 0.282 145 Y C 1.691 177.653 175.900 0.103 0.000 1.165 145 Y CA 2.668 60.857 58.100 0.148 0.000 1.148 145 Y CB -0.051 38.515 38.460 0.176 0.000 0.972 145 Y HN 0.855 nan 8.280 nan 0.000 0.504 146 E N 0.002 120.286 120.200 0.141 0.000 2.153 146 E HA -0.236 4.115 4.350 0.002 0.000 0.194 146 E C 2.262 178.753 176.600 -0.181 0.000 0.988 146 E CA 1.426 57.795 56.400 -0.052 0.000 0.811 146 E CB -0.337 29.481 29.700 0.197 0.000 0.746 146 E HN 0.703 nan 8.360 nan 0.000 0.466 147 Q N 0.272 119.818 119.800 -0.424 0.000 2.079 147 Q HA -0.115 4.226 4.340 0.002 0.000 0.200 147 Q C 2.086 177.901 176.000 -0.308 0.000 0.974 147 Q CA 1.438 56.925 55.803 -0.527 0.000 0.840 147 Q CB -0.152 27.882 28.738 -1.173 0.000 0.898 147 Q HN 0.291 nan 8.270 nan 0.000 0.430 148 A N 0.679 123.341 122.820 -0.264 0.000 1.933 148 A HA -0.218 4.103 4.320 0.002 0.000 0.218 148 A C 1.999 179.484 177.584 -0.164 0.000 1.175 148 A CA 1.479 53.418 52.037 -0.163 0.000 0.628 148 A CB -0.552 18.405 19.000 -0.071 0.000 0.814 148 A HN 0.534 nan 8.150 nan 0.000 0.444 149 Q N -0.355 119.307 119.800 -0.231 0.000 2.061 149 Q HA -0.210 4.131 4.340 0.002 0.000 0.204 149 Q C 1.953 177.916 176.000 -0.061 0.000 0.984 149 Q CA 1.902 57.611 55.803 -0.157 0.000 0.846 149 Q CB -0.277 28.255 28.738 -0.343 0.000 0.902 149 Q HN 0.829 nan 8.270 nan 0.000 0.421 150 N N -0.231 118.408 118.700 -0.102 0.000 2.188 150 N HA -0.175 4.566 4.740 0.002 0.000 0.184 150 N C 1.834 177.319 175.510 -0.042 0.000 1.018 150 N CA 0.840 53.856 53.050 -0.056 0.000 0.858 150 N CB 0.050 38.498 38.487 -0.066 0.000 0.989 150 N HN 0.252 nan 8.380 nan 0.000 0.426 151 Q N 0.633 120.387 119.800 -0.077 0.000 2.046 151 Q HA -0.035 4.306 4.340 0.002 0.000 0.200 151 Q C 2.126 178.087 176.000 -0.064 0.000 0.975 151 Q CA 0.892 56.656 55.803 -0.065 0.000 0.836 151 Q CB -0.048 28.638 28.738 -0.088 0.000 0.896 151 Q HN 0.413 nan 8.270 nan 0.000 0.428 152 L N 0.638 121.774 121.223 -0.145 0.000 2.141 152 L HA -0.178 4.163 4.340 0.002 0.000 0.209 152 L C 1.879 178.716 176.870 -0.055 0.000 1.094 152 L CA 0.953 55.642 54.840 -0.252 0.000 0.763 152 L CB -0.531 41.053 42.059 -0.791 0.000 0.908 152 L HN 0.324 nan 8.230 nan 0.000 0.437 153 N N -0.773 117.979 118.700 0.087 0.000 2.120 153 N HA -0.207 4.534 4.740 0.002 0.000 0.188 153 N C 2.069 177.631 175.510 0.088 0.000 1.024 153 N CA 1.362 54.519 53.050 0.179 0.000 0.852 153 N CB -0.039 38.516 38.487 0.112 0.000 1.003 153 N HN 0.142 nan 8.380 nan 0.000 0.424 154 S N 0.577 116.321 115.700 0.073 0.000 2.368 154 S HA -0.042 4.430 4.470 0.002 0.000 0.225 154 S C 1.875 176.585 174.600 0.184 0.000 1.030 154 S CA 0.768 59.039 58.200 0.118 0.000 0.999 154 S CB -0.141 63.134 63.200 0.125 0.000 0.844 154 S HN 0.104 nan 8.310 nan 0.000 0.459 155 L N 1.679 123.000 121.223 0.163 0.000 2.042 155 L HA -0.015 4.326 4.340 0.002 0.000 0.210 155 L C 2.723 179.673 176.870 0.132 0.000 1.076 155 L CA 1.836 56.807 54.840 0.218 0.000 0.749 155 L CB -1.070 41.178 42.059 0.314 0.000 0.893 155 L HN 0.372 nan 8.230 nan 0.000 0.432 156 A N -0.832 122.014 122.820 0.042 0.000 1.933 156 A HA -0.257 4.064 4.320 0.002 0.000 0.218 156 A C 2.336 179.855 177.584 -0.110 0.000 1.175 156 A CA 1.663 53.619 52.037 -0.135 0.000 0.628 156 A CB -0.612 18.369 19.000 -0.031 0.000 0.814 156 A HN 0.530 nan 8.150 nan 0.000 0.444 157 E N -1.432 118.704 120.200 -0.107 0.000 2.118 157 E HA -0.220 4.131 4.350 0.002 0.000 0.195 157 E C 0.778 177.168 176.600 -0.350 0.000 0.992 157 E CA 1.328 57.564 56.400 -0.274 0.000 0.804 157 E CB -0.222 29.228 29.700 -0.416 0.000 0.741 157 E HN 0.731 nan 8.360 nan 0.000 0.458 158 Y N 0.729 121.014 120.300 -0.024 0.000 2.571 158 Y HA 0.232 4.783 4.550 0.002 0.000 0.275 158 Y C 0.040 175.924 175.900 -0.028 0.000 1.179 158 Y CA -0.137 57.951 58.100 -0.019 0.000 1.242 158 Y CB 0.210 38.667 38.460 -0.004 0.000 1.126 158 Y HN 0.011 nan 8.280 nan 0.000 0.524 159 N N -0.977 117.740 118.700 0.029 0.000 2.721 159 N HA -0.191 4.550 4.740 0.002 0.000 0.249 159 N C 0.950 176.468 175.510 0.013 0.000 1.072 159 N CA 0.904 53.939 53.050 -0.025 0.000 0.710 159 N CB -1.459 37.026 38.487 -0.004 0.000 0.993 159 N HN 0.254 nan 8.380 nan 0.000 0.547 160 V N -0.989 118.962 119.914 0.062 0.000 2.453 160 V HA -0.053 4.068 4.120 0.002 0.000 0.247 160 V C 0.868 177.074 176.094 0.187 0.000 1.048 160 V CA 1.921 64.300 62.300 0.132 0.000 1.049 160 V CB -0.506 31.428 31.823 0.185 0.000 0.672 160 V HN 0.457 nan 8.190 nan 0.000 0.457 161 F N -1.702 118.236 119.950 -0.019 0.000 2.576 161 F HA 0.669 5.197 4.527 0.002 0.000 0.313 161 F C 0.010 175.792 175.800 -0.029 0.000 1.078 161 F CA -1.301 56.678 58.000 -0.035 0.000 0.921 161 F CB 1.125 40.080 39.000 -0.076 0.000 1.232 161 F HN -0.200 nan 8.300 nan 0.000 0.459 162 D N 1.303 121.733 120.400 0.049 0.000 2.417 162 D HA 0.044 4.685 4.640 0.002 0.000 0.207 162 D C 0.423 176.683 176.300 -0.067 0.000 1.075 162 D CA 0.377 54.350 54.000 -0.044 0.000 0.851 162 D CB 1.169 41.995 40.800 0.043 0.000 0.976 162 D HN 0.348 nan 8.370 nan 0.000 0.505 163 V N 2.630 122.536 119.914 -0.013 0.000 2.655 163 V HA 0.123 4.245 4.120 0.002 0.000 0.300 163 V C -2.431 173.652 176.094 -0.018 0.000 1.044 163 V CA -1.302 60.815 62.300 -0.305 0.000 1.095 163 V CB 1.259 32.962 31.823 -0.200 0.000 0.952 163 V HN -0.150 nan 8.190 nan 0.000 0.485 164 P HA 0.367 nan 4.420 nan 0.000 0.271 164 P C -0.839 176.531 177.300 0.118 0.000 1.220 164 P CA 0.329 63.464 63.100 0.057 0.000 0.768 164 P CB 0.328 32.060 31.700 0.052 0.000 0.848 165 I N 3.070 123.764 120.570 0.207 0.000 2.534 165 I HA 0.377 4.548 4.170 0.002 0.000 0.288 165 I C 0.293 176.544 176.117 0.224 0.000 1.077 165 I CA -0.899 60.524 61.300 0.206 0.000 1.051 165 I CB 2.465 40.588 38.000 0.205 0.000 1.234 165 I HN 0.156 nan 8.210 nan 0.000 0.425 166 R N 6.185 126.761 120.500 0.127 0.000 2.198 166 R HA 0.501 4.842 4.340 0.002 0.000 0.339 166 R C -1.421 174.959 176.300 0.134 0.000 1.020 166 R CA -0.603 55.531 56.100 0.055 0.000 0.864 166 R CB 0.970 31.212 30.300 -0.096 0.000 1.105 166 R HN 0.535 nan 8.270 nan 0.000 0.463 167 L N 5.695 127.049 121.223 0.219 0.000 2.276 167 L HA 0.399 4.740 4.340 0.002 0.000 0.286 167 L C -1.227 175.823 176.870 0.300 0.000 1.061 167 L CA -0.273 54.738 54.840 0.286 0.000 0.807 167 L CB 1.692 43.993 42.059 0.402 0.000 1.177 167 L HN 0.422 nan 8.230 nan 0.000 0.429 168 V N 4.429 124.490 119.914 0.245 0.000 2.513 168 V HA 0.782 4.903 4.120 0.002 0.000 0.299 168 V C 0.460 176.546 176.094 -0.015 0.000 1.035 168 V CA -0.369 62.012 62.300 0.135 0.000 0.889 168 V CB 1.462 33.402 31.823 0.196 0.000 0.988 168 V HN 0.916 nan 8.190 nan 0.000 0.440 169 G N 4.167 112.676 108.800 -0.484 0.000 2.544 169 G HA2 0.659 4.621 3.960 0.002 0.000 0.313 169 G HA3 0.659 4.621 3.960 0.002 0.000 0.313 169 G C -0.991 173.746 174.900 -0.271 0.000 1.316 169 G CA -0.634 44.055 45.100 -0.685 0.000 0.944 169 G HN 0.613 nan 8.290 nan 0.000 0.489 170 L N 3.187 124.398 121.223 -0.020 0.000 2.290 170 L HA 0.584 4.925 4.340 0.002 0.000 0.284 170 L C 0.376 177.361 176.870 0.192 0.000 1.078 170 L CA -0.393 54.494 54.840 0.079 0.000 0.815 170 L CB 0.736 42.874 42.059 0.132 0.000 1.162 170 L HN 0.545 nan 8.230 nan 0.000 0.435 171 I N -0.688 119.983 120.570 0.168 0.000 3.354 171 I HA 0.713 4.884 4.170 0.002 0.000 0.316 171 I C -1.064 175.178 176.117 0.209 0.000 1.182 171 I CA -0.919 60.509 61.300 0.214 0.000 0.942 171 I CB 2.561 40.568 38.000 0.012 0.000 1.299 171 I HN 0.383 nan 8.210 nan 0.000 0.473 172 E N 0.580 120.840 120.200 0.099 0.000 2.433 172 E HA 0.331 4.683 4.350 0.002 0.000 0.278 172 E C -1.845 174.699 176.600 -0.093 0.000 0.976 172 E CA -0.767 55.663 56.400 0.050 0.000 0.793 172 E CB 2.064 31.855 29.700 0.152 0.000 1.311 172 E HN 0.540 nan 8.360 nan 0.000 0.460 173 D N 0.562 120.945 120.400 -0.029 0.000 2.341 173 D HA 0.248 4.889 4.640 0.002 0.000 0.245 173 D C -0.220 176.065 176.300 -0.025 0.000 1.106 173 D CA 0.242 54.241 54.000 -0.001 0.000 0.905 173 D CB 0.346 41.177 40.800 0.053 0.000 1.202 173 D HN 0.115 nan 8.370 nan 0.000 0.426 174 F N 0.899 120.846 119.950 -0.004 0.000 2.380 174 F HA 0.053 4.582 4.527 0.002 0.000 0.325 174 F C 1.449 177.257 175.800 0.013 0.000 1.136 174 F CA -0.217 57.779 58.000 -0.006 0.000 1.171 174 F CB 0.430 39.417 39.000 -0.021 0.000 1.230 174 F HN 0.213 nan 8.300 nan 0.000 0.554 175 E N 0.355 120.709 120.200 0.256 0.000 2.238 175 E HA -0.226 4.125 4.350 0.002 0.000 0.219 175 E C -0.791 175.876 176.600 0.111 0.000 1.275 175 E CA 0.813 57.305 56.400 0.154 0.000 0.714 175 E CB -1.934 27.838 29.700 0.119 0.000 1.154 175 E HN 0.535 nan 8.360 nan 0.000 0.363 176 T N 0.566 115.181 114.554 0.102 0.000 2.881 176 T HA 0.217 4.568 4.350 0.002 0.000 0.290 176 T C -0.466 174.277 174.700 0.073 0.000 1.000 176 T CA -0.856 61.289 62.100 0.075 0.000 0.978 176 T CB 2.067 70.974 68.868 0.064 0.000 0.997 176 T HN 0.045 nan 8.240 nan 0.000 0.443 177 D N 3.280 123.719 120.400 0.064 0.000 2.401 177 D HA 0.318 4.959 4.640 0.002 0.000 0.254 177 D C -0.033 176.297 176.300 0.050 0.000 1.192 177 D CA -0.143 53.899 54.000 0.069 0.000 0.885 177 D CB 0.085 40.914 40.800 0.048 0.000 1.147 177 D HN 0.571 nan 8.370 nan 0.000 0.478 178 I N -0.486 120.114 120.570 0.049 0.000 3.074 178 I HA 0.538 4.709 4.170 0.002 0.000 0.310 178 I C -0.785 175.336 176.117 0.006 0.000 1.153 178 I CA -1.180 60.133 61.300 0.021 0.000 0.993 178 I CB 2.109 40.118 38.000 0.015 0.000 1.237 178 I HN -0.011 nan 8.210 nan 0.000 0.443 179 D N 3.066 123.454 120.400 -0.021 0.000 2.225 179 D HA 0.678 5.319 4.640 0.002 0.000 0.249 179 D C -0.604 175.642 176.300 -0.091 0.000 1.052 179 D CA 0.194 54.167 54.000 -0.045 0.000 0.909 179 D CB 2.179 42.950 40.800 -0.049 0.000 1.186 179 D HN 0.431 nan 8.370 nan 0.000 0.431 180 I N 1.058 121.556 120.570 -0.120 0.000 2.619 180 I HA 0.188 4.359 4.170 0.002 0.000 0.292 180 I C -0.593 175.375 176.117 -0.248 0.000 1.100 180 I CA -1.061 60.126 61.300 -0.188 0.000 1.043 180 I CB 2.471 40.381 38.000 -0.151 0.000 1.239 180 I HN -0.081 nan 8.210 nan 0.000 0.420 181 V N 4.091 123.758 119.914 -0.411 0.000 2.432 181 V HA 0.286 4.407 4.120 0.002 0.000 0.275 181 V C 0.150 176.037 176.094 -0.345 0.000 1.043 181 V CA -0.119 61.919 62.300 -0.436 0.000 0.925 181 V CB 1.541 32.902 31.823 -0.769 0.000 0.985 181 V HN 0.740 nan 8.190 nan 0.000 0.466 182 S N 3.794 119.360 115.700 -0.224 0.000 2.456 182 S HA 0.642 5.114 4.470 0.002 0.000 0.316 182 S C -0.247 174.254 174.600 -0.166 0.000 1.089 182 S CA -0.403 57.693 58.200 -0.172 0.000 1.101 182 S CB 0.945 64.062 63.200 -0.139 0.000 0.995 182 S HN 0.825 nan 8.310 nan 0.000 0.468 183 T N 3.859 118.312 114.554 -0.168 0.000 2.863 183 T HA 0.546 4.898 4.350 0.002 0.000 0.285 183 T C -0.675 173.826 174.700 -0.331 0.000 1.009 183 T CA -0.540 61.389 62.100 -0.285 0.000 0.989 183 T CB 1.721 70.366 68.868 -0.371 0.000 1.004 183 T HN 0.514 nan 8.240 nan 0.000 0.455 184 T N 2.793 117.114 114.554 -0.389 0.000 2.807 184 T HA 0.582 4.933 4.350 0.002 0.000 0.279 184 T C -1.047 173.412 174.700 -0.401 0.000 0.993 184 T CA -0.446 61.498 62.100 -0.260 0.000 0.970 184 T CB 0.502 69.289 68.868 -0.135 0.000 0.950 184 T HN 0.396 nan 8.240 nan 0.000 0.441 185 Y N 0.263 120.552 120.300 -0.017 0.000 2.568 185 Y HA 0.554 5.106 4.550 0.002 0.000 0.327 185 Y C 1.444 177.342 175.900 -0.003 0.000 1.163 185 Y CA -1.210 56.886 58.100 -0.007 0.000 1.219 185 Y CB 0.883 39.341 38.460 -0.004 0.000 1.308 185 Y HN 0.709 nan 8.280 nan 0.000 0.503 186 A N -0.164 122.760 122.820 0.172 0.000 2.121 186 A HA -0.017 4.304 4.320 0.002 0.000 0.218 186 A C 0.032 177.667 177.584 0.085 0.000 1.154 186 A CA 1.300 53.394 52.037 0.095 0.000 0.679 186 A CB -0.458 18.590 19.000 0.079 0.000 0.795 186 A HN 0.721 nan 8.150 nan 0.000 0.458 187 D N -2.405 118.057 120.400 0.103 0.000 2.581 187 D HA 0.273 4.914 4.640 0.002 0.000 0.232 187 D C -0.061 176.271 176.300 0.054 0.000 1.143 187 D CA -0.567 53.474 54.000 0.069 0.000 0.881 187 D CB 1.326 42.169 40.800 0.073 0.000 1.500 187 D HN -0.035 nan 8.370 nan 0.000 0.458 188 K N 0.032 120.443 120.400 0.018 0.000 2.365 188 K HA 0.022 4.343 4.320 0.002 0.000 0.199 188 K C 0.392 176.937 176.600 -0.091 0.000 1.045 188 K CA 0.888 57.166 56.287 -0.016 0.000 0.962 188 K CB 0.368 32.856 32.500 -0.019 0.000 0.759 188 K HN 0.094 nan 8.250 nan 0.000 0.469 189 R N -0.838 119.575 120.500 -0.144 0.000 2.673 189 R HA 0.197 4.538 4.340 0.002 0.000 0.281 189 R C -0.700 175.422 176.300 -0.297 0.000 0.991 189 R CA -0.776 55.068 56.100 -0.427 0.000 0.896 189 R CB 1.183 31.037 30.300 -0.744 0.000 1.201 189 R HN -0.016 nan 8.270 nan 0.000 0.457 190 Y N -2.143 118.119 120.300 -0.063 0.000 4.535 190 Y HA -0.373 4.178 4.550 0.002 0.000 0.301 190 Y C 0.779 176.606 175.900 -0.120 0.000 1.046 190 Y CA 1.103 59.154 58.100 -0.082 0.000 1.970 190 Y CB -1.730 36.706 38.460 -0.039 0.000 1.093 190 Y HN 0.574 nan 8.280 nan 0.000 0.460 191 S N 1.087 116.794 115.700 0.013 0.000 2.560 191 S HA 0.309 4.780 4.470 0.002 0.000 0.284 191 S C 1.140 175.630 174.600 -0.183 0.000 1.327 191 S CA -0.063 58.133 58.200 -0.008 0.000 1.055 191 S CB 0.652 63.900 63.200 0.080 0.000 0.868 191 S HN 0.359 nan 8.310 nan 0.000 0.506 192 R N 1.954 122.429 120.500 -0.042 0.000 2.472 192 R HA 0.128 4.469 4.340 0.002 0.000 0.279 192 R C -0.228 176.212 176.300 0.234 0.000 0.953 192 R CA -0.077 56.017 56.100 -0.010 0.000 1.088 192 R CB 0.503 30.802 30.300 -0.001 0.000 1.197 192 R HN 0.455 nan 8.270 nan 0.000 0.536 193 T N 2.412 117.115 114.554 0.249 0.000 2.723 193 T HA 0.320 4.672 4.350 0.002 0.000 0.297 193 T C 0.439 175.278 174.700 0.232 0.000 0.925 193 T CA -0.150 62.070 62.100 0.200 0.000 1.030 193 T CB 0.745 69.686 68.868 0.121 0.000 0.905 193 T HN 0.047 nan 8.240 nan 0.000 0.502 194 I N 3.798 124.434 120.570 0.111 0.000 2.471 194 I HA 0.087 4.258 4.170 0.002 0.000 0.286 194 I C 1.887 177.958 176.117 -0.076 0.000 1.079 194 I CA -0.147 61.097 61.300 -0.095 0.000 1.398 194 I CB 1.153 39.085 38.000 -0.113 0.000 1.403 194 I HN 0.739 nan 8.210 nan 0.000 0.530 195 T N 2.011 116.492 114.554 -0.121 0.000 3.039 195 T HA 0.139 4.490 4.350 0.002 0.000 0.250 195 T C 0.522 175.167 174.700 -0.092 0.000 1.052 195 T CA 0.062 62.119 62.100 -0.073 0.000 1.125 195 T CB 0.385 69.226 68.868 -0.045 0.000 0.908 195 T HN 0.568 nan 8.240 nan 0.000 0.473 196 K N 0.274 120.588 120.400 -0.143 0.000 2.557 196 K HA 0.500 4.821 4.320 0.002 0.000 0.257 196 K C -2.006 174.497 176.600 -0.161 0.000 0.933 196 K CA -0.747 55.468 56.287 -0.121 0.000 0.820 196 K CB 2.585 35.029 32.500 -0.094 0.000 1.330 196 K HN 0.211 nan 8.250 nan 0.000 0.432 197 R N 3.128 123.553 120.500 -0.124 0.000 2.621 197 R HA 0.414 4.755 4.340 0.002 0.000 0.284 197 R C -1.594 174.649 176.300 -0.094 0.000 0.998 197 R CA -0.411 55.613 56.100 -0.127 0.000 0.895 197 R CB 1.635 31.871 30.300 -0.107 0.000 1.195 197 R HN 0.684 nan 8.270 nan 0.000 0.450 198 D N 1.794 122.132 120.400 -0.102 0.000 2.661 198 D HA 0.215 4.856 4.640 0.002 0.000 0.228 198 D C -1.133 175.107 176.300 -0.101 0.000 1.210 198 D CA -0.522 53.429 54.000 -0.083 0.000 0.826 198 D CB 2.675 43.432 40.800 -0.070 0.000 1.542 198 D HN 0.428 nan 8.370 nan 0.000 0.447 199 T N 0.760 115.264 114.554 -0.083 0.000 2.767 199 T HA 0.532 4.883 4.350 0.002 0.000 0.284 199 T C 0.277 174.937 174.700 -0.068 0.000 0.973 199 T CA -0.523 61.521 62.100 -0.094 0.000 0.996 199 T CB 1.090 69.913 68.868 -0.075 0.000 0.927 199 T HN 0.281 nan 8.240 nan 0.000 0.456 200 V N 0.995 120.865 119.914 -0.072 0.000 3.141 200 V HA 0.694 4.815 4.120 0.002 0.000 0.312 200 V C -0.597 175.486 176.094 -0.019 0.000 1.157 200 V CA -1.475 60.802 62.300 -0.038 0.000 1.041 200 V CB 1.777 33.570 31.823 -0.049 0.000 1.071 200 V HN 0.647 nan 8.190 nan 0.000 0.441 201 K N 0.521 120.945 120.400 0.040 0.000 2.144 201 K HA 0.789 5.110 4.320 0.002 0.000 0.270 201 K C 0.098 176.766 176.600 0.113 0.000 1.005 201 K CA 0.262 56.606 56.287 0.095 0.000 0.932 201 K CB 1.505 34.103 32.500 0.164 0.000 1.021 201 K HN 1.237 nan 8.250 nan 0.000 0.462 202 G N 0.784 109.644 108.800 0.101 0.000 2.554 202 G HA2 0.480 4.442 3.960 0.002 0.000 0.306 202 G HA3 0.480 4.442 3.960 0.002 0.000 0.306 202 G C -1.835 173.115 174.900 0.082 0.000 1.320 202 G CA -0.808 44.297 45.100 0.008 0.000 0.800 202 G HN 0.588 nan 8.290 nan 0.000 0.481 203 K N -1.921 118.500 120.400 0.035 0.000 2.579 203 K HA 0.688 5.010 4.320 0.002 0.000 0.284 203 K C -1.832 174.804 176.600 0.060 0.000 0.990 203 K CA -0.944 55.391 56.287 0.080 0.000 0.880 203 K CB 1.903 34.491 32.500 0.146 0.000 1.488 203 K HN 0.472 nan 8.250 nan 0.000 0.425 204 V N 2.500 122.462 119.914 0.080 0.000 2.328 204 V HA 0.324 4.445 4.120 0.002 0.000 0.278 204 V C 0.025 176.243 176.094 0.207 0.000 1.021 204 V CA -0.767 61.587 62.300 0.089 0.000 0.838 204 V CB 0.811 32.604 31.823 -0.051 0.000 0.999 204 V HN 0.603 nan 8.190 nan 0.000 0.447 205 I N 4.043 124.717 120.570 0.174 0.000 2.618 205 I HA 0.098 4.269 4.170 0.002 0.000 0.284 205 I C 0.509 176.754 176.117 0.212 0.000 1.146 205 I CA 0.339 61.735 61.300 0.160 0.000 1.425 205 I CB 0.436 38.490 38.000 0.090 0.000 1.383 205 I HN 0.551 nan 8.210 nan 0.000 0.562 206 D N 5.166 125.622 120.400 0.094 0.000 2.347 206 D HA 0.078 4.719 4.640 0.002 0.000 0.235 206 D C 0.913 177.137 176.300 -0.127 0.000 1.149 206 D CA -0.213 53.672 54.000 -0.193 0.000 0.850 206 D CB 1.178 41.673 40.800 -0.508 0.000 1.061 206 D HN 0.643 nan 8.370 nan 0.000 0.487 207 T N 0.297 114.797 114.554 -0.090 0.000 3.122 207 T HA 0.122 4.473 4.350 0.002 0.000 0.250 207 T C 0.775 175.430 174.700 -0.075 0.000 1.067 207 T CA -0.563 61.505 62.100 -0.054 0.000 0.966 207 T CB -0.043 68.818 68.868 -0.012 0.000 1.002 207 T HN 0.152 nan 8.240 nan 0.000 0.542 208 N N 3.247 121.868 118.700 -0.132 0.000 2.416 208 N HA 0.208 4.949 4.740 0.002 0.000 0.246 208 N C 0.483 175.943 175.510 -0.084 0.000 1.260 208 N CA 0.576 53.560 53.050 -0.110 0.000 0.897 208 N CB 1.366 39.761 38.487 -0.153 0.000 1.110 208 N HN 0.677 nan 8.380 nan 0.000 0.439 209 T N -2.175 112.343 114.554 -0.060 0.000 2.883 209 T HA 0.460 4.811 4.350 0.002 0.000 0.284 209 T C -2.071 172.602 174.700 -0.044 0.000 1.041 209 T CA -1.509 60.563 62.100 -0.046 0.000 1.007 209 T CB 1.662 70.511 68.868 -0.032 0.000 1.220 209 T HN 0.079 nan 8.240 nan 0.000 0.552 210 P HA 0.134 nan 4.420 nan 0.000 0.226 210 P C 0.755 178.039 177.300 -0.027 0.000 1.153 210 P CA 0.497 63.578 63.100 -0.031 0.000 0.777 210 P CB 0.031 31.715 31.700 -0.025 0.000 0.794 211 N N -1.592 117.094 118.700 -0.024 0.000 2.280 211 N HA 0.009 4.751 4.740 0.002 0.000 0.192 211 N C 1.059 176.556 175.510 -0.021 0.000 1.109 211 N CA 0.526 53.564 53.050 -0.020 0.000 0.855 211 N CB -0.409 38.069 38.487 -0.015 0.000 0.974 211 N HN 0.279 nan 8.380 nan 0.000 0.482 212 T N -1.232 113.306 114.554 -0.026 0.000 3.225 212 T HA 0.360 4.711 4.350 0.002 0.000 0.347 212 T C 1.214 175.897 174.700 -0.028 0.000 1.254 212 T CA -0.015 62.071 62.100 -0.024 0.000 0.950 212 T CB 1.197 70.050 68.868 -0.026 0.000 1.873 212 T HN -0.186 nan 8.240 nan 0.000 0.563 213 R N -0.794 119.686 120.500 -0.032 0.000 2.789 213 R HA 0.441 4.782 4.340 0.002 0.000 0.166 213 R C 0.823 177.096 176.300 -0.045 0.000 0.957 213 R CA -0.001 56.077 56.100 -0.037 0.000 1.084 213 R CB -0.133 30.142 30.300 -0.041 0.000 1.312 213 R HN 0.451 nan 8.270 nan 0.000 0.546 214 R N 0.369 120.842 120.500 -0.045 0.000 2.526 214 R HA 0.039 4.380 4.340 0.002 0.000 0.067 214 R C 0.206 176.492 176.300 -0.023 0.000 0.504 214 R CA 0.158 56.235 56.100 -0.039 0.000 0.732 214 R CB -0.132 30.148 30.300 -0.033 0.000 0.925 214 R HN 0.317 nan 8.270 nan 0.000 0.574 215 R N -0.212 120.270 120.500 -0.029 0.000 2.356 215 R HA 0.268 4.610 4.340 0.002 0.000 0.234 215 R C 0.338 176.752 176.300 0.190 0.000 0.929 215 R CA -0.202 55.886 56.100 -0.020 0.000 1.084 215 R CB 0.452 30.709 30.300 -0.071 0.000 1.105 215 R HN -0.223 nan 8.270 nan 0.000 0.515 216 K N 1.925 122.394 120.400 0.116 0.000 2.227 216 K HA 0.208 4.530 4.320 0.002 0.000 0.280 216 K C -0.379 176.288 176.600 0.112 0.000 1.041 216 K CA -0.551 55.787 56.287 0.084 0.000 0.905 216 K CB 0.951 33.458 32.500 0.012 0.000 1.068 216 K HN 0.062 nan 8.250 nan 0.000 0.470 217 R N 1.841 122.359 120.500 0.030 0.000 2.582 217 R HA 0.201 4.543 4.340 0.002 0.000 0.271 217 R C 0.566 176.902 176.300 0.060 0.000 1.078 217 R CA -0.388 55.687 56.100 -0.042 0.000 1.127 217 R CB 0.862 31.040 30.300 -0.204 0.000 1.038 217 R HN 0.778 nan 8.270 nan 0.000 0.500 218 G N 0.263 109.143 108.800 0.133 0.000 2.616 218 G HA2 0.193 4.154 3.960 0.002 0.000 0.268 218 G HA3 0.193 4.154 3.960 0.002 0.000 0.268 218 G C -0.681 174.279 174.900 0.099 0.000 1.213 218 G CA -0.254 44.977 45.100 0.219 0.000 0.926 218 G HN 0.392 nan 8.290 nan 0.000 0.523 219 T N 0.528 115.143 114.554 0.102 0.000 2.792 219 T HA 0.438 4.789 4.350 0.002 0.000 0.280 219 T C 0.098 174.831 174.700 0.055 0.000 0.990 219 T CA -0.072 62.063 62.100 0.058 0.000 0.960 219 T CB 1.045 69.937 68.868 0.040 0.000 0.939 219 T HN 0.302 nan 8.240 nan 0.000 0.439 220 I N 3.844 124.436 120.570 0.036 0.000 2.365 220 I HA 0.515 4.686 4.170 0.002 0.000 0.291 220 I C 0.086 176.170 176.117 -0.055 0.000 1.004 220 I CA -0.814 60.493 61.300 0.011 0.000 1.311 220 I CB 1.168 39.181 38.000 0.022 0.000 1.401 220 I HN 0.340 nan 8.210 nan 0.000 0.491 221 V N 1.934 121.779 119.914 -0.115 0.000 2.876 221 V HA 0.849 4.970 4.120 0.002 0.000 0.312 221 V C -0.231 175.604 176.094 -0.432 0.000 1.085 221 V CA -0.437 61.712 62.300 -0.253 0.000 0.945 221 V CB 1.597 33.253 31.823 -0.277 0.000 1.017 221 V HN 0.821 nan 8.190 nan 0.000 0.428 222 T N 0.645 114.888 114.554 -0.518 0.000 2.901 222 T HA 0.844 5.196 4.350 0.002 0.000 0.293 222 T C -1.122 173.180 174.700 -0.663 0.000 1.084 222 T CA -0.567 61.225 62.100 -0.515 0.000 1.008 222 T CB 1.946 70.675 68.868 -0.231 0.000 1.170 222 T HN 0.683 nan 8.240 nan 0.000 0.509 223 Y N 0.000 120.288 120.300 -0.021 0.000 2.660 223 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 223 Y CA 0.000 58.090 58.100 -0.018 0.000 1.940 223 Y CB 0.000 38.452 38.460 -0.013 0.000 1.050 223 Y HN 0.000 nan 8.280 nan 0.000 0.758