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 2bgj_1_B DATA FIRST_RESID 16 DATA SEQUENCE PDAQTVTSVR HWTDTLFSFR VTRPQTLRFR SGEFVMIGLL DDNGKPIMRA DATA SEQUENCE YSIASPAWDE ELEFYSIKVP DGPLTSRLQH IKVGEQIILR PKPVGTLVID DATA SEQUENCE ALLPGKRLWF LATGTGIAPF ASLMREPEAY EKFDEVIMMH ACRTVAELEY DATA SEQUENCE GRQLVEALQE DPLIGELVEG KLKYYPTTTR EEFHHMGRIT DNLASGKVFE DATA SEQUENCE DLGIAPMNPE TDRAMVCGSL AFNVDVMKVL ESYGLREGAN SEPREFVVEK DATA SEQUENCE AFVGEGI 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 16 P HA 0.000 nan 4.420 nan 0.000 0.216 16 P C 0.000 177.299 177.300 -0.002 0.000 1.155 16 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 16 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 17 D N 0.140 120.542 120.400 0.002 0.000 2.751 17 D HA -0.157 4.409 4.640 -0.123 0.000 0.233 17 D C 0.360 176.661 176.300 0.002 0.000 1.149 17 D CA 1.457 55.459 54.000 0.005 0.000 0.682 17 D CB -0.697 40.105 40.800 0.004 0.000 1.068 17 D HN 0.643 nan 8.370 nan 0.000 0.429 18 A N 0.381 123.201 122.820 0.001 0.000 2.388 18 A HA 0.391 4.637 4.320 -0.123 0.000 0.257 18 A C 0.568 178.157 177.584 0.009 0.000 1.095 18 A CA 0.026 52.062 52.037 -0.002 0.000 0.791 18 A CB 1.037 20.034 19.000 -0.005 0.000 1.029 18 A HN 0.093 nan 8.150 nan 0.000 0.489 19 Q N 0.257 120.063 119.800 0.011 0.000 2.451 19 Q HA 0.531 4.797 4.340 -0.123 0.000 0.281 19 Q C -0.903 175.112 176.000 0.025 0.000 1.099 19 Q CA -0.440 55.381 55.803 0.029 0.000 0.806 19 Q CB 1.972 30.743 28.738 0.054 0.000 1.419 19 Q HN 0.698 nan 8.270 nan 0.000 0.427 20 T N 0.378 114.954 114.554 0.037 0.000 2.829 20 T HA 0.393 4.669 4.350 -0.123 0.000 0.282 20 T C 0.045 174.778 174.700 0.056 0.000 0.990 20 T CA -0.489 61.630 62.100 0.032 0.000 1.028 20 T CB 1.104 69.989 68.868 0.028 0.000 0.951 20 T HN 0.221 nan 8.240 nan 0.000 0.460 21 V N 4.220 124.159 119.914 0.042 0.000 2.479 21 V HA 0.127 4.173 4.120 -0.123 0.000 0.281 21 V C 1.704 177.846 176.094 0.080 0.000 1.031 21 V CA 0.348 62.693 62.300 0.076 0.000 1.038 21 V CB 0.638 32.473 31.823 0.020 0.000 0.981 21 V HN 1.192 nan 8.190 nan 0.000 0.478 22 T N -0.171 114.447 114.554 0.107 0.000 3.014 22 T HA 0.218 4.494 4.350 -0.123 0.000 0.250 22 T C 0.489 175.244 174.700 0.093 0.000 1.060 22 T CA 0.428 62.579 62.100 0.086 0.000 1.040 22 T CB 0.205 69.121 68.868 0.079 0.000 0.971 22 T HN 0.828 nan 8.240 nan 0.000 0.497 23 S N -0.432 115.343 115.700 0.124 0.000 2.558 23 S HA 0.645 5.041 4.470 -0.123 0.000 0.277 23 S C -1.482 173.222 174.600 0.175 0.000 1.143 23 S CA -0.878 57.396 58.200 0.123 0.000 0.865 23 S CB 1.679 64.944 63.200 0.108 0.000 1.102 23 S HN 0.165 nan 8.310 nan 0.000 0.454 24 V N 1.309 121.313 119.914 0.150 0.000 3.001 24 V HA 0.824 4.870 4.120 -0.123 0.000 0.314 24 V C -0.312 175.842 176.094 0.100 0.000 1.099 24 V CA -0.793 61.615 62.300 0.179 0.000 0.989 24 V CB 2.187 34.107 31.823 0.162 0.000 1.040 24 V HN 1.014 nan 8.190 nan 0.000 0.434 25 R N 1.287 121.808 120.500 0.035 0.000 2.542 25 R HA 0.377 4.643 4.340 -0.123 0.000 0.284 25 R C -1.295 174.785 176.300 -0.368 0.000 1.167 25 R CA -0.514 55.489 56.100 -0.162 0.000 1.000 25 R CB 1.005 31.204 30.300 -0.169 0.000 1.229 25 R HN 0.872 nan 8.270 nan 0.000 0.416 26 H N 2.417 121.323 119.070 -0.274 0.000 2.502 26 H HA 0.085 4.568 4.556 -0.122 0.000 0.327 26 H C -0.081 175.012 175.328 -0.392 0.000 1.099 26 H CA 0.193 56.142 56.048 -0.165 0.000 1.323 26 H CB 1.282 30.998 29.762 -0.076 0.000 1.450 26 H HN 0.663 nan 8.280 nan 0.000 0.502 27 W N 1.091 122.560 121.300 0.282 0.000 2.850 27 W HA -0.011 4.574 4.660 -0.124 0.000 0.260 27 W C 0.853 177.479 176.519 0.178 0.000 1.129 27 W CA 0.522 58.006 57.345 0.232 0.000 1.587 27 W CB 0.600 30.226 29.460 0.277 0.000 1.041 27 W HN 0.532 nan 8.180 nan 0.000 0.614 28 T N -3.290 111.485 114.554 0.368 0.000 2.681 28 T HA 0.107 4.383 4.350 -0.123 0.000 0.296 28 T C 0.401 175.204 174.700 0.171 0.000 1.157 28 T CA -0.073 62.159 62.100 0.220 0.000 1.025 28 T CB 1.361 70.339 68.868 0.183 0.000 1.441 28 T HN 0.073 nan 8.240 nan 0.000 0.504 29 D N 0.121 120.579 120.400 0.098 0.000 2.378 29 D HA -0.046 4.520 4.640 -0.123 0.000 0.227 29 D C 1.275 177.607 176.300 0.053 0.000 1.012 29 D CA 1.256 55.288 54.000 0.054 0.000 0.905 29 D CB -0.422 40.390 40.800 0.019 0.000 0.895 29 D HN 0.746 nan 8.370 nan 0.000 0.532 30 T N -2.430 112.174 114.554 0.083 0.000 3.111 30 T HA 0.398 4.674 4.350 -0.123 0.000 0.284 30 T C 0.489 175.251 174.700 0.103 0.000 0.983 30 T CA -0.543 61.595 62.100 0.063 0.000 0.900 30 T CB 0.183 69.061 68.868 0.016 0.000 1.132 30 T HN 0.029 nan 8.240 nan 0.000 0.531 31 L N 2.069 123.409 121.223 0.194 0.000 2.464 31 L HA 0.801 5.067 4.340 -0.123 0.000 0.266 31 L C -1.452 175.687 176.870 0.447 0.000 0.965 31 L CA -1.336 53.621 54.840 0.195 0.000 0.833 31 L CB 2.309 44.465 42.059 0.162 0.000 1.296 31 L HN 0.354 nan 8.230 nan 0.000 0.405 32 F N 0.562 120.553 119.950 0.069 0.000 2.693 32 F HA 0.827 5.281 4.527 -0.122 0.000 0.309 32 F C -0.819 175.080 175.800 0.166 0.000 1.129 32 F CA -1.022 57.040 58.000 0.104 0.000 0.948 32 F CB 1.368 40.184 39.000 -0.307 0.000 1.315 32 F HN 0.362 nan 8.300 nan 0.000 0.447 33 S N 1.296 117.093 115.700 0.163 0.000 2.638 33 S HA 0.968 5.364 4.470 -0.123 0.000 0.302 33 S C -1.148 173.512 174.600 0.100 0.000 1.096 33 S CA -0.583 57.601 58.200 -0.026 0.000 0.953 33 S CB 2.295 65.613 63.200 0.196 0.000 1.107 33 S HN 1.371 nan 8.310 nan 0.000 0.503 34 F N -1.962 117.978 119.950 -0.017 0.000 2.741 34 F HA 0.812 5.262 4.527 -0.128 0.000 0.313 34 F C -1.037 174.820 175.800 0.095 0.000 1.153 34 F CA -1.370 56.661 58.000 0.052 0.000 0.931 34 F CB 1.190 40.218 39.000 0.046 0.000 1.335 34 F HN 0.645 nan 8.300 nan 0.000 0.460 35 R N 1.038 121.718 120.500 0.300 0.000 2.744 35 R HA 0.868 5.134 4.340 -0.123 0.000 0.279 35 R C -1.402 175.058 176.300 0.267 0.000 0.977 35 R CA -1.214 54.995 56.100 0.181 0.000 0.906 35 R CB 2.776 33.128 30.300 0.088 0.000 1.197 35 R HN 0.837 nan 8.270 nan 0.000 0.463 36 V N -2.301 117.745 119.914 0.221 0.000 3.130 36 V HA 0.625 4.671 4.120 -0.123 0.000 0.310 36 V C 0.135 176.300 176.094 0.118 0.000 1.158 36 V CA -0.983 61.434 62.300 0.194 0.000 1.029 36 V CB 1.862 33.837 31.823 0.253 0.000 1.057 36 V HN 0.921 nan 8.190 nan 0.000 0.436 37 T N 0.362 114.970 114.554 0.091 0.000 2.903 37 T HA 0.325 4.601 4.350 -0.123 0.000 0.314 37 T C 0.082 174.820 174.700 0.063 0.000 1.078 37 T CA -0.299 61.841 62.100 0.066 0.000 1.114 37 T CB 0.543 69.443 68.868 0.054 0.000 0.987 37 T HN 1.031 nan 8.240 nan 0.000 0.548 38 R N 2.283 122.814 120.500 0.051 0.000 2.346 38 R HA 0.349 4.615 4.340 -0.123 0.000 0.311 38 R C -2.713 173.615 176.300 0.046 0.000 0.983 38 R CA -2.278 53.850 56.100 0.046 0.000 0.880 38 R CB 0.604 30.932 30.300 0.048 0.000 1.100 38 R HN 0.473 nan 8.270 nan 0.000 0.453 39 P HA -0.050 nan 4.420 nan 0.000 0.263 39 P C 0.252 177.579 177.300 0.045 0.000 1.195 39 P CA -0.057 63.066 63.100 0.039 0.000 0.762 39 P CB 0.769 32.489 31.700 0.033 0.000 0.799 40 Q N 2.550 122.375 119.800 0.041 0.000 2.118 40 Q HA -0.219 4.047 4.340 -0.123 0.000 0.211 40 Q C 1.222 177.249 176.000 0.045 0.000 0.998 40 Q CA 2.780 58.608 55.803 0.041 0.000 0.872 40 Q CB -2.128 26.630 28.738 0.034 0.000 0.925 40 Q HN 0.581 nan 8.270 nan 0.000 0.414 41 T N -2.170 112.409 114.554 0.042 0.000 3.086 41 T HA 0.287 4.563 4.350 -0.123 0.000 0.250 41 T C 0.813 175.545 174.700 0.053 0.000 1.074 41 T CA -0.497 61.628 62.100 0.042 0.000 0.988 41 T CB 0.053 68.941 68.868 0.033 0.000 0.988 41 T HN 0.144 nan 8.240 nan 0.000 0.530 42 L N 3.544 124.805 121.223 0.063 0.000 2.410 42 L HA 0.478 4.744 4.340 -0.123 0.000 0.273 42 L C -0.322 176.631 176.870 0.137 0.000 1.144 42 L CA -0.002 54.888 54.840 0.084 0.000 0.863 42 L CB 0.297 42.395 42.059 0.066 0.000 1.140 42 L HN 0.486 nan 8.230 nan 0.000 0.463 43 R N 4.740 125.334 120.500 0.157 0.000 2.673 43 R HA 0.784 5.050 4.340 -0.123 0.000 0.281 43 R C -1.189 175.273 176.300 0.269 0.000 0.991 43 R CA -0.773 55.438 56.100 0.187 0.000 0.896 43 R CB 1.399 31.750 30.300 0.085 0.000 1.201 43 R HN 0.419 nan 8.270 nan 0.000 0.457 44 F N -1.846 118.095 119.950 -0.015 0.000 2.745 44 F HA 0.666 5.120 4.527 -0.121 0.000 0.316 44 F C -1.245 174.544 175.800 -0.018 0.000 1.155 44 F CA -1.525 56.459 58.000 -0.026 0.000 0.937 44 F CB 1.521 40.495 39.000 -0.044 0.000 1.361 44 F HN 0.446 nan 8.300 nan 0.000 0.472 45 R N 1.117 121.577 120.500 -0.066 0.000 2.393 45 R HA 0.558 4.824 4.340 -0.123 0.000 0.310 45 R C -0.729 175.503 176.300 -0.114 0.000 0.968 45 R CA -1.006 54.996 56.100 -0.164 0.000 0.867 45 R CB 1.758 32.048 30.300 -0.016 0.000 1.124 45 R HN 0.748 nan 8.270 nan 0.000 0.450 46 S N 1.171 116.727 115.700 -0.240 0.000 2.563 46 S HA 0.167 4.563 4.470 -0.123 0.000 0.294 46 S C 1.274 175.900 174.600 0.044 0.000 1.279 46 S CA 1.080 59.242 58.200 -0.064 0.000 1.069 46 S CB 0.827 63.984 63.200 -0.072 0.000 0.828 46 S HN 0.985 nan 8.310 nan 0.000 0.497 47 G N 2.743 111.589 108.800 0.077 0.000 2.307 47 G HA2 -0.162 3.724 3.960 -0.123 0.000 0.210 47 G HA3 -0.162 3.724 3.960 -0.123 0.000 0.210 47 G C -0.158 174.778 174.900 0.061 0.000 1.005 47 G CA -0.344 44.761 45.100 0.008 0.000 0.634 47 G HN 0.620 nan 8.290 nan 0.000 0.496 48 E N -0.007 120.280 120.200 0.146 0.000 2.342 48 E HA 0.590 4.866 4.350 -0.123 0.000 0.257 48 E C -0.018 176.631 176.600 0.082 0.000 1.150 48 E CA -0.278 56.173 56.400 0.085 0.000 0.926 48 E CB 0.622 30.366 29.700 0.074 0.000 1.074 48 E HN 0.548 nan 8.360 nan 0.000 0.449 49 F N -1.000 118.946 119.950 -0.006 0.000 2.579 49 F HA 0.679 5.200 4.527 -0.010 0.000 0.324 49 F C -0.589 175.213 175.800 0.003 0.000 1.058 49 F CA -1.114 56.883 58.000 -0.005 0.000 0.944 49 F CB 0.733 39.737 39.000 0.007 0.000 1.245 49 F HN 0.209 nan 8.300 nan 0.000 0.477 50 V N -0.076 120.014 119.914 0.293 0.000 3.164 50 V HA 0.611 4.657 4.120 -0.123 0.000 0.313 50 V C -0.663 175.607 176.094 0.294 0.000 1.188 50 V CA -1.340 61.072 62.300 0.187 0.000 1.058 50 V CB 2.033 33.904 31.823 0.081 0.000 1.110 50 V HN 0.914 nan 8.190 nan 0.000 0.453 51 M N 2.856 122.564 119.600 0.181 0.000 2.264 51 M HA 0.634 5.040 4.480 -0.123 0.000 0.352 51 M C -0.402 175.932 176.300 0.056 0.000 1.173 51 M CA -0.105 55.281 55.300 0.143 0.000 1.075 51 M CB 0.973 33.638 32.600 0.107 0.000 1.621 51 M HN 0.916 nan 8.290 nan 0.000 0.457 52 I N -0.748 119.826 120.570 0.006 0.000 3.206 52 I HA 1.108 5.204 4.170 -0.123 0.000 0.313 52 I C -0.109 175.959 176.117 -0.082 0.000 1.103 52 I CA -0.654 60.571 61.300 -0.126 0.000 0.985 52 I CB 2.678 40.426 38.000 -0.420 0.000 1.240 52 I HN 0.682 nan 8.210 nan 0.000 0.464 53 G N 1.636 110.369 108.800 -0.112 0.000 2.342 53 G HA2 0.556 4.442 3.960 -0.123 0.000 0.297 53 G HA3 0.556 4.442 3.960 -0.123 0.000 0.297 53 G C -1.884 172.968 174.900 -0.080 0.000 1.313 53 G CA -0.851 44.207 45.100 -0.070 0.000 0.830 53 G HN 0.724 nan 8.290 nan 0.000 0.506 54 L N -1.181 120.010 121.223 -0.054 0.000 2.389 54 L HA 0.649 4.915 4.340 -0.123 0.000 0.249 54 L C -0.734 176.117 176.870 -0.031 0.000 1.083 54 L CA -1.027 53.782 54.840 -0.051 0.000 0.876 54 L CB 2.202 44.226 42.059 -0.058 0.000 1.489 54 L HN 0.382 nan 8.230 nan 0.000 0.412 55 L N 1.181 122.387 121.223 -0.028 0.000 2.282 55 L HA 0.304 4.570 4.340 -0.123 0.000 0.288 55 L C -0.520 176.340 176.870 -0.017 0.000 1.033 55 L CA -0.767 54.062 54.840 -0.019 0.000 0.807 55 L CB 1.315 43.363 42.059 -0.018 0.000 1.209 55 L HN 0.623 nan 8.230 nan 0.000 0.423 56 D N 0.935 121.328 120.400 -0.012 0.000 2.325 56 D HA -0.035 4.531 4.640 -0.123 0.000 0.262 56 D C 0.674 176.968 176.300 -0.011 0.000 1.263 56 D CA -0.352 53.642 54.000 -0.010 0.000 1.020 56 D CB 0.516 41.312 40.800 -0.007 0.000 1.117 56 D HN 0.383 nan 8.370 nan 0.000 0.545 57 D N -0.895 119.499 120.400 -0.009 0.000 2.154 57 D HA -0.213 4.353 4.640 -0.123 0.000 0.190 57 D C 0.962 177.256 176.300 -0.010 0.000 1.003 57 D CA 1.950 55.944 54.000 -0.010 0.000 0.849 57 D CB -0.709 40.085 40.800 -0.010 0.000 0.942 57 D HN 0.688 nan 8.370 nan 0.000 0.446 58 N N -0.975 117.720 118.700 -0.008 0.000 2.295 58 N HA 0.326 4.992 4.740 -0.123 0.000 0.221 58 N C 1.007 176.512 175.510 -0.007 0.000 1.129 58 N CA 0.484 53.529 53.050 -0.008 0.000 0.836 58 N CB 0.789 39.273 38.487 -0.006 0.000 1.040 58 N HN 0.152 nan 8.380 nan 0.000 0.494 59 G N -0.059 108.736 108.800 -0.009 0.000 2.143 59 G HA2 -0.305 3.581 3.960 -0.123 0.000 0.248 59 G HA3 -0.305 3.581 3.960 -0.123 0.000 0.248 59 G C -0.300 174.596 174.900 -0.007 0.000 0.991 59 G CA -0.092 45.003 45.100 -0.009 0.000 0.689 59 G HN 0.267 nan 8.290 nan 0.000 0.522 60 K N 0.775 121.172 120.400 -0.006 0.000 2.249 60 K HA 0.415 4.661 4.320 -0.123 0.000 0.280 60 K C -2.531 174.066 176.600 -0.005 0.000 1.033 60 K CA -1.924 54.360 56.287 -0.004 0.000 0.946 60 K CB 1.364 33.862 32.500 -0.003 0.000 1.005 60 K HN 0.095 nan 8.250 nan 0.000 0.469 61 P HA 0.272 nan 4.420 nan 0.000 0.281 61 P C -0.353 176.945 177.300 -0.002 0.000 1.252 61 P CA -0.139 62.958 63.100 -0.005 0.000 0.778 61 P CB 0.399 32.097 31.700 -0.003 0.000 0.895 62 I N 4.319 124.886 120.570 -0.004 0.000 2.306 62 I HA 0.294 4.390 4.170 -0.123 0.000 0.288 62 I C 0.259 176.381 176.117 0.007 0.000 1.036 62 I CA -0.249 61.053 61.300 0.002 0.000 1.221 62 I CB 0.378 38.378 38.000 0.000 0.000 1.385 62 I HN 0.081 nan 8.210 nan 0.000 0.472 63 M N 6.431 126.041 119.600 0.017 0.000 2.364 63 M HA 0.584 4.990 4.480 -0.123 0.000 0.334 63 M C -0.446 175.883 176.300 0.048 0.000 1.107 63 M CA -0.559 54.757 55.300 0.028 0.000 0.988 63 M CB 1.838 34.455 32.600 0.028 0.000 1.673 63 M HN 0.404 nan 8.290 nan 0.000 0.441 64 R N 0.991 121.541 120.500 0.082 0.000 2.651 64 R HA 0.686 4.952 4.340 -0.123 0.000 0.278 64 R C -0.972 175.418 176.300 0.150 0.000 1.010 64 R CA -0.785 55.376 56.100 0.101 0.000 0.896 64 R CB 1.928 32.317 30.300 0.147 0.000 1.211 64 R HN 0.862 nan 8.270 nan 0.000 0.456 65 A N 2.531 125.374 122.820 0.039 0.000 2.477 65 A HA 0.434 4.680 4.320 -0.123 0.000 0.246 65 A C -1.057 176.498 177.584 -0.049 0.000 1.078 65 A CA 0.487 52.532 52.037 0.013 0.000 0.770 65 A CB 0.053 18.882 19.000 -0.285 0.000 1.011 65 A HN 0.570 nan 8.150 nan 0.000 0.494 66 Y N 0.749 121.073 120.300 0.040 0.000 2.433 66 Y HA 0.319 4.819 4.550 -0.085 0.000 0.337 66 Y C 0.453 176.478 175.900 0.209 0.000 1.026 66 Y CA -0.214 57.934 58.100 0.081 0.000 1.037 66 Y CB 2.279 40.766 38.460 0.045 0.000 1.245 66 Y HN 0.679 nan 8.280 nan 0.000 0.443 67 S N 4.106 119.935 115.700 0.215 0.000 2.549 67 S HA 0.334 4.730 4.470 -0.123 0.000 0.283 67 S C -0.025 174.642 174.600 0.110 0.000 1.320 67 S CA -0.409 57.879 58.200 0.147 0.000 1.058 67 S CB 0.092 63.280 63.200 -0.021 0.000 0.882 67 S HN 0.407 nan 8.310 nan 0.000 0.498 68 I N 2.673 123.201 120.570 -0.070 0.000 2.452 68 I HA 0.109 4.205 4.170 -0.123 0.000 0.287 68 I C 1.174 177.115 176.117 -0.294 0.000 1.079 68 I CA -0.257 60.798 61.300 -0.407 0.000 1.387 68 I CB 0.765 38.414 38.000 -0.585 0.000 1.404 68 I HN 0.803 nan 8.210 nan 0.000 0.522 69 A N 4.763 127.353 122.820 -0.384 0.000 2.208 69 A HA 0.062 4.308 4.320 -0.123 0.000 0.209 69 A C 0.988 178.463 177.584 -0.182 0.000 1.161 69 A CA 0.219 52.133 52.037 -0.206 0.000 0.782 69 A CB -0.237 18.688 19.000 -0.125 0.000 0.816 69 A HN 0.712 nan 8.150 nan 0.000 0.477 70 S N 0.398 115.950 115.700 -0.247 0.000 2.549 70 S HA 0.650 5.046 4.470 -0.123 0.000 0.297 70 S C -2.973 171.517 174.600 -0.183 0.000 1.115 70 S CA -1.855 56.200 58.200 -0.241 0.000 1.059 70 S CB 1.818 64.842 63.200 -0.294 0.000 1.046 70 S HN 0.137 nan 8.310 nan 0.000 0.506 71 P HA 0.218 nan 4.420 nan 0.000 0.274 71 P C 0.828 177.846 177.300 -0.470 0.000 1.237 71 P CA -0.271 62.599 63.100 -0.384 0.000 0.793 71 P CB 0.634 32.032 31.700 -0.504 0.000 0.977 72 A N 3.372 125.865 122.820 -0.546 0.000 1.971 72 A HA -0.187 4.059 4.320 -0.123 0.000 0.222 72 A C 1.992 179.404 177.584 -0.286 0.000 1.182 72 A CA 1.949 53.506 52.037 -0.801 0.000 0.649 72 A CB -1.792 16.716 19.000 -0.819 0.000 0.818 72 A HN 0.844 nan 8.150 nan 0.000 0.458 73 W N -0.150 121.083 121.300 -0.112 0.000 2.519 73 W HA 0.067 4.656 4.660 -0.119 0.000 0.266 73 W C -0.092 176.430 176.519 0.005 0.000 1.253 73 W CA 0.331 57.650 57.345 -0.042 0.000 1.274 73 W CB -0.814 28.628 29.460 -0.030 0.000 1.114 73 W HN 0.240 nan 8.180 nan 0.000 0.596 74 D N 2.533 122.641 120.400 -0.486 0.000 2.458 74 D HA -0.041 4.525 4.640 -0.123 0.000 0.243 74 D C 0.610 176.877 176.300 -0.055 0.000 1.146 74 D CA 0.502 54.255 54.000 -0.412 0.000 0.877 74 D CB 1.224 41.604 40.800 -0.701 0.000 1.176 74 D HN 0.152 nan 8.370 nan 0.000 0.461 75 E N 1.871 122.102 120.200 0.052 0.000 2.427 75 E HA -0.022 4.254 4.350 -0.123 0.000 0.196 75 E C -0.029 176.594 176.600 0.039 0.000 1.028 75 E CA 0.503 56.946 56.400 0.071 0.000 0.864 75 E CB 0.442 30.201 29.700 0.099 0.000 0.813 75 E HN 0.535 nan 8.360 nan 0.000 0.514 76 E N 0.031 120.233 120.200 0.003 0.000 2.281 76 E HA 0.421 4.697 4.350 -0.123 0.000 0.262 76 E C -0.776 175.781 176.600 -0.072 0.000 0.933 76 E CA -0.672 55.724 56.400 -0.006 0.000 0.809 76 E CB 1.968 31.677 29.700 0.014 0.000 1.242 76 E HN -0.025 nan 8.360 nan 0.000 0.418 77 L N 1.459 122.632 121.223 -0.083 0.000 2.295 77 L HA 0.418 4.684 4.340 -0.123 0.000 0.285 77 L C -0.007 176.657 176.870 -0.342 0.000 1.035 77 L CA -0.406 54.283 54.840 -0.252 0.000 0.806 77 L CB 1.250 43.174 42.059 -0.225 0.000 1.214 77 L HN 0.530 nan 8.230 nan 0.000 0.426 78 E N 2.145 122.009 120.200 -0.560 0.000 2.207 78 E HA 0.643 4.919 4.350 -0.123 0.000 0.270 78 E C -1.719 174.314 176.600 -0.945 0.000 0.927 78 E CA -0.574 55.516 56.400 -0.516 0.000 0.799 78 E CB 1.524 31.069 29.700 -0.259 0.000 1.172 78 E HN 0.317 nan 8.360 nan 0.000 0.404 79 F N 2.256 121.871 119.950 -0.558 0.000 2.591 79 F HA 0.312 4.761 4.527 -0.130 0.000 0.309 79 F C -1.228 174.185 175.800 -0.645 0.000 1.098 79 F CA -0.806 56.788 58.000 -0.676 0.000 0.937 79 F CB 1.464 39.741 39.000 -1.206 0.000 1.250 79 F HN 0.392 nan 8.300 nan 0.000 0.447 80 Y N 2.315 122.399 120.300 -0.359 0.000 2.328 80 Y HA 0.625 5.100 4.550 -0.125 0.000 0.333 80 Y C -0.587 175.168 175.900 -0.242 0.000 0.958 80 Y CA -0.862 56.937 58.100 -0.503 0.000 1.167 80 Y CB 1.403 39.473 38.460 -0.650 0.000 1.151 80 Y HN 0.503 nan 8.280 nan 0.000 0.470 81 S N 6.447 121.778 115.700 -0.614 0.000 2.513 81 S HA 0.574 4.970 4.470 -0.123 0.000 0.299 81 S C -0.766 173.643 174.600 -0.318 0.000 1.087 81 S CA -0.724 57.279 58.200 -0.329 0.000 1.012 81 S CB 0.768 63.758 63.200 -0.350 0.000 1.044 81 S HN 0.740 nan 8.310 nan 0.000 0.485 82 I N 3.376 123.858 120.570 -0.147 0.000 3.004 82 I HA 0.334 4.430 4.170 -0.123 0.000 0.287 82 I C -0.278 175.921 176.117 0.136 0.000 1.144 82 I CA 0.327 61.589 61.300 -0.063 0.000 1.353 82 I CB 0.478 38.400 38.000 -0.129 0.000 1.417 82 I HN 0.604 nan 8.210 nan 0.000 0.602 83 K N 5.628 126.088 120.400 0.100 0.000 2.521 83 K HA 0.431 4.677 4.320 -0.123 0.000 0.248 83 K C -1.588 175.010 176.600 -0.003 0.000 0.978 83 K CA -0.632 55.705 56.287 0.083 0.000 0.947 83 K CB 1.611 34.139 32.500 0.046 0.000 1.165 83 K HN 0.326 nan 8.250 nan 0.000 0.445 84 V N 4.807 124.711 119.914 -0.017 0.000 2.370 84 V HA 0.255 4.301 4.120 -0.123 0.000 0.279 84 V C -2.025 174.044 176.094 -0.042 0.000 1.029 84 V CA -2.210 60.064 62.300 -0.043 0.000 0.870 84 V CB 0.936 32.727 31.823 -0.053 0.000 0.984 84 V HN 0.606 nan 8.190 nan 0.000 0.451 85 P HA 0.201 nan 4.420 nan 0.000 0.271 85 P C -0.145 177.139 177.300 -0.027 0.000 1.226 85 P CA 0.346 63.426 63.100 -0.033 0.000 0.765 85 P CB 0.578 32.261 31.700 -0.028 0.000 0.835 86 D N 0.080 120.468 120.400 -0.020 0.000 3.028 86 D HA -0.126 4.440 4.640 -0.123 0.000 0.207 86 D C 0.730 177.020 176.300 -0.018 0.000 1.100 86 D CA 1.582 55.573 54.000 -0.016 0.000 0.995 86 D CB -1.747 39.043 40.800 -0.015 0.000 1.108 86 D HN 0.627 nan 8.370 nan 0.000 0.421 87 G N 0.969 109.756 108.800 -0.022 0.000 2.356 87 G HA2 0.356 4.242 3.960 -0.123 0.000 0.273 87 G HA3 0.356 4.242 3.960 -0.123 0.000 0.273 87 G C -1.287 173.608 174.900 -0.009 0.000 1.213 87 G CA -0.820 44.269 45.100 -0.018 0.000 0.955 87 G HN -0.046 nan 8.290 nan 0.000 0.454 88 P HA -0.191 nan 4.420 nan 0.000 0.216 88 P C 1.905 179.206 177.300 0.002 0.000 1.157 88 P CA 0.547 63.647 63.100 -0.001 0.000 0.880 88 P CB 0.292 31.993 31.700 0.001 0.000 0.791 89 L N -0.989 120.241 121.223 0.013 0.000 2.071 89 L HA -0.031 4.235 4.340 -0.123 0.000 0.201 89 L C 2.200 179.083 176.870 0.021 0.000 1.076 89 L CA 2.495 57.348 54.840 0.021 0.000 0.755 89 L CB -1.700 40.391 42.059 0.054 0.000 0.915 89 L HN 0.016 nan 8.230 nan 0.000 0.445 90 T N -3.327 111.251 114.554 0.041 0.000 3.023 90 T HA -0.079 4.197 4.350 -0.123 0.000 0.266 90 T C 2.003 176.677 174.700 -0.042 0.000 1.093 90 T CA 0.909 63.043 62.100 0.056 0.000 1.129 90 T CB -0.832 68.111 68.868 0.126 0.000 0.899 90 T HN 0.480 nan 8.240 nan 0.000 0.491 91 S N 2.179 117.850 115.700 -0.048 0.000 2.400 91 S HA -0.158 4.238 4.470 -0.123 0.000 0.232 91 S C 2.151 176.691 174.600 -0.102 0.000 1.025 91 S CA 0.740 58.892 58.200 -0.080 0.000 0.993 91 S CB -0.424 62.760 63.200 -0.026 0.000 0.808 91 S HN 0.637 nan 8.310 nan 0.000 0.478 92 R N -0.023 120.448 120.500 -0.050 0.000 2.105 92 R HA 0.354 4.620 4.340 -0.123 0.000 0.214 92 R C 2.300 178.547 176.300 -0.087 0.000 1.091 92 R CA 0.673 56.767 56.100 -0.010 0.000 1.007 92 R CB -0.627 29.674 30.300 0.003 0.000 0.912 92 R HN 0.303 nan 8.270 nan 0.000 0.450 93 L N 2.390 123.559 121.223 -0.091 0.000 2.131 93 L HA -0.198 4.068 4.340 -0.123 0.000 0.210 93 L C 2.399 179.153 176.870 -0.194 0.000 1.092 93 L CA 1.711 56.497 54.840 -0.091 0.000 0.759 93 L CB -0.438 41.626 42.059 0.009 0.000 0.903 93 L HN 0.239 nan 8.230 nan 0.000 0.435 94 Q N -2.208 117.330 119.800 -0.437 0.000 2.297 94 Q HA -0.233 4.033 4.340 -0.123 0.000 0.208 94 Q C 1.105 176.730 176.000 -0.626 0.000 0.981 94 Q CA 1.705 56.932 55.803 -0.961 0.000 0.876 94 Q CB -0.559 27.692 28.738 -0.811 0.000 0.921 94 Q HN 0.560 nan 8.270 nan 0.000 0.446 95 H N -0.254 118.677 119.070 -0.231 0.000 2.539 95 H HA 0.231 4.715 4.556 -0.121 0.000 0.269 95 H C 0.201 175.455 175.328 -0.122 0.000 0.980 95 H CA -0.541 55.416 56.048 -0.152 0.000 1.152 95 H CB 0.017 29.707 29.762 -0.119 0.000 1.407 95 H HN 0.221 nan 8.280 nan 0.000 0.564 96 I N 1.871 122.398 120.570 -0.071 0.000 2.815 96 I HA -0.085 4.011 4.170 -0.123 0.000 0.291 96 I C 0.084 176.185 176.117 -0.028 0.000 1.209 96 I CA 0.655 61.903 61.300 -0.087 0.000 1.431 96 I CB 0.342 38.210 38.000 -0.220 0.000 1.351 96 I HN -0.083 nan 8.210 nan 0.000 0.585 97 K N 4.404 124.789 120.400 -0.024 0.000 2.443 97 K HA 0.548 4.794 4.320 -0.123 0.000 0.251 97 K C -1.277 175.326 176.600 0.004 0.000 0.972 97 K CA -0.678 55.613 56.287 0.006 0.000 0.833 97 K CB 1.936 34.438 32.500 0.003 0.000 1.317 97 K HN 0.301 nan 8.250 nan 0.000 0.441 98 V N 2.337 122.266 119.914 0.026 0.000 2.720 98 V HA 0.144 4.190 4.120 -0.123 0.000 0.307 98 V C 1.486 177.589 176.094 0.016 0.000 1.071 98 V CA 1.857 64.175 62.300 0.030 0.000 1.199 98 V CB 0.065 31.911 31.823 0.039 0.000 0.900 98 V HN 1.029 nan 8.190 nan 0.000 0.494 99 G N 3.184 111.993 108.800 0.015 0.000 2.279 99 G HA2 -0.189 3.697 3.960 -0.123 0.000 0.223 99 G HA3 -0.189 3.697 3.960 -0.123 0.000 0.223 99 G C 0.103 175.002 174.900 -0.002 0.000 1.015 99 G CA 0.173 45.278 45.100 0.008 0.000 0.621 99 G HN 0.682 nan 8.290 nan 0.000 0.506 100 E N 0.664 120.856 120.200 -0.013 0.000 2.369 100 E HA 0.590 4.866 4.350 -0.123 0.000 0.255 100 E C 0.214 176.794 176.600 -0.033 0.000 1.172 100 E CA -0.111 56.273 56.400 -0.027 0.000 0.932 100 E CB 0.536 30.212 29.700 -0.041 0.000 1.040 100 E HN 0.492 nan 8.360 nan 0.000 0.454 101 Q N 0.652 120.427 119.800 -0.041 0.000 2.387 101 Q HA 0.559 4.825 4.340 -0.123 0.000 0.273 101 Q C -0.651 175.309 176.000 -0.066 0.000 1.089 101 Q CA -0.727 55.052 55.803 -0.040 0.000 0.824 101 Q CB 2.176 30.900 28.738 -0.023 0.000 1.367 101 Q HN 0.471 nan 8.270 nan 0.000 0.443 102 I N -2.299 118.230 120.570 -0.069 0.000 2.957 102 I HA 0.588 4.684 4.170 -0.123 0.000 0.310 102 I C -0.725 175.354 176.117 -0.064 0.000 1.063 102 I CA -1.245 59.997 61.300 -0.096 0.000 1.033 102 I CB 1.412 39.319 38.000 -0.155 0.000 1.230 102 I HN 0.475 nan 8.210 nan 0.000 0.447 103 I N 3.583 124.113 120.570 -0.067 0.000 2.519 103 I HA 0.404 4.500 4.170 -0.123 0.000 0.287 103 I C -0.576 175.511 176.117 -0.051 0.000 1.047 103 I CA -0.377 60.897 61.300 -0.043 0.000 1.381 103 I CB 1.491 39.470 38.000 -0.034 0.000 1.417 103 I HN 0.471 nan 8.210 nan 0.000 0.540 104 L N 6.284 127.493 121.223 -0.023 0.000 2.482 104 L HA 0.440 4.706 4.340 -0.123 0.000 0.269 104 L C -0.554 176.321 176.870 0.008 0.000 0.967 104 L CA -0.548 54.286 54.840 -0.011 0.000 0.851 104 L CB 1.356 43.424 42.059 0.014 0.000 1.242 104 L HN 0.568 nan 8.230 nan 0.000 0.404 105 R N 6.892 127.401 120.500 0.014 0.000 2.205 105 R HA 0.376 4.642 4.340 -0.123 0.000 0.342 105 R C -2.135 174.174 176.300 0.015 0.000 1.058 105 R CA -1.569 54.542 56.100 0.017 0.000 0.904 105 R CB 0.862 31.176 30.300 0.024 0.000 1.089 105 R HN 0.371 nan 8.270 nan 0.000 0.471 106 P HA 0.054 nan 4.420 nan 0.000 0.231 106 P C -1.111 176.186 177.300 -0.005 0.000 1.756 106 P CA 0.135 63.235 63.100 0.001 0.000 0.990 106 P CB 0.111 31.818 31.700 0.011 0.000 1.973 107 K N 2.401 122.791 120.400 -0.018 0.000 2.687 107 K HA 0.301 4.547 4.320 -0.123 0.000 0.197 107 K C -2.649 173.902 176.600 -0.081 0.000 1.049 107 K CA -1.578 54.690 56.287 -0.032 0.000 1.030 107 K CB 2.124 34.611 32.500 -0.022 0.000 1.261 107 K HN 0.239 nan 8.250 nan 0.000 0.565 108 P HA 0.139 nan 4.420 nan 0.000 0.282 108 P C 0.026 177.204 177.300 -0.203 0.000 1.262 108 P CA -0.306 62.709 63.100 -0.142 0.000 0.773 108 P CB 1.184 32.864 31.700 -0.033 0.000 0.879 109 V N -0.127 119.518 119.914 -0.448 0.000 3.156 109 V HA 1.027 5.073 4.120 -0.123 0.000 0.310 109 V C -0.116 175.608 176.094 -0.616 0.000 1.234 109 V CA -0.466 61.548 62.300 -0.477 0.000 1.065 109 V CB 1.369 32.919 31.823 -0.455 0.000 1.088 109 V HN 0.954 nan 8.190 nan 0.000 0.451 110 G N -0.459 108.156 108.800 -0.309 0.000 2.362 110 G HA2 0.293 4.179 3.960 -0.123 0.000 0.656 110 G HA3 0.293 4.179 3.960 -0.123 0.000 0.656 110 G C -0.113 174.815 174.900 0.046 0.000 1.376 110 G CA 0.171 45.243 45.100 -0.048 0.000 0.971 110 G HN 1.615 nan 8.290 nan 0.000 0.636 111 T N 0.018 114.641 114.554 0.116 0.000 3.054 111 T HA 0.299 4.575 4.350 -0.123 0.000 0.255 111 T C 1.296 176.065 174.700 0.116 0.000 1.035 111 T CA 0.107 62.264 62.100 0.096 0.000 0.941 111 T CB -0.441 68.481 68.868 0.090 0.000 1.026 111 T HN 0.445 nan 8.240 nan 0.000 0.533 112 L N 3.321 124.619 121.223 0.124 0.000 2.533 112 L HA 0.361 4.627 4.340 -0.123 0.000 0.239 112 L C -0.176 176.766 176.870 0.120 0.000 1.376 112 L CA -0.548 54.374 54.840 0.136 0.000 1.240 112 L CB -0.483 41.623 42.059 0.079 0.000 1.487 112 L HN 0.161 nan 8.230 nan 0.000 0.419 113 V N -2.922 117.066 119.914 0.123 0.000 2.735 113 V HA 0.398 4.444 4.120 -0.123 0.000 0.310 113 V C 1.103 177.279 176.094 0.137 0.000 1.061 113 V CA -0.784 61.583 62.300 0.111 0.000 0.913 113 V CB 2.295 34.165 31.823 0.078 0.000 1.005 113 V HN 0.262 nan 8.190 nan 0.000 0.428 114 I N 0.618 121.279 120.570 0.151 0.000 2.335 114 I HA -0.146 3.950 4.170 -0.123 0.000 0.251 114 I C 1.785 177.999 176.117 0.163 0.000 1.129 114 I CA 1.644 63.064 61.300 0.199 0.000 1.402 114 I CB -0.188 37.949 38.000 0.229 0.000 1.069 114 I HN 0.757 nan 8.210 nan 0.000 0.424 115 D N 1.120 121.585 120.400 0.109 0.000 2.310 115 D HA -0.076 4.490 4.640 -0.123 0.000 0.212 115 D C 1.915 178.260 176.300 0.076 0.000 0.965 115 D CA 1.073 55.120 54.000 0.079 0.000 0.879 115 D CB 0.010 40.841 40.800 0.052 0.000 0.921 115 D HN 0.358 nan 8.370 nan 0.000 0.510 116 A N -0.091 122.781 122.820 0.088 0.000 2.302 116 A HA 0.252 4.498 4.320 -0.123 0.000 0.219 116 A C 0.596 178.228 177.584 0.080 0.000 1.243 116 A CA 0.013 52.093 52.037 0.071 0.000 0.856 116 A CB -0.107 18.934 19.000 0.069 0.000 0.893 116 A HN 0.115 nan 8.150 nan 0.000 0.491 117 L N -0.195 121.097 121.223 0.114 0.000 2.381 117 L HA 0.434 4.700 4.340 -0.123 0.000 0.268 117 L C -0.428 176.521 176.870 0.133 0.000 0.997 117 L CA -0.908 54.014 54.840 0.137 0.000 0.818 117 L CB 2.043 44.227 42.059 0.208 0.000 1.310 117 L HN 0.103 nan 8.230 nan 0.000 0.416 118 L N 4.087 125.375 121.223 0.109 0.000 2.514 118 L HA 0.111 4.377 4.340 -0.123 0.000 0.280 118 L C -1.789 175.148 176.870 0.111 0.000 1.223 118 L CA -1.373 53.518 54.840 0.085 0.000 0.864 118 L CB 0.130 42.228 42.059 0.066 0.000 1.118 118 L HN 0.315 nan 8.230 nan 0.000 0.494 119 P HA 0.136 nan 4.420 nan 0.000 0.267 119 P C -0.241 177.042 177.300 -0.028 0.000 1.200 119 P CA 0.019 63.066 63.100 -0.088 0.000 0.772 119 P CB 1.100 32.730 31.700 -0.116 0.000 0.855 120 G N 1.457 110.202 108.800 -0.092 0.000 2.650 120 G HA2 0.412 4.298 3.960 -0.123 0.000 0.310 120 G HA3 0.412 4.298 3.960 -0.123 0.000 0.310 120 G C -0.098 174.823 174.900 0.035 0.000 1.270 120 G CA -0.397 44.752 45.100 0.081 0.000 0.810 120 G HN 0.484 nan 8.290 nan 0.000 0.493 121 K N -1.258 119.240 120.400 0.163 0.000 2.391 121 K HA 0.430 4.676 4.320 -0.123 0.000 0.197 121 K C 0.793 177.539 176.600 0.244 0.000 1.087 121 K CA -0.055 56.316 56.287 0.139 0.000 1.012 121 K CB 0.847 33.379 32.500 0.053 0.000 0.925 121 K HN 0.290 nan 8.250 nan 0.000 0.547 122 R N 0.787 121.449 120.500 0.270 0.000 2.574 122 R HA 0.423 4.689 4.340 -0.123 0.000 0.288 122 R C -2.043 174.173 176.300 -0.140 0.000 1.004 122 R CA -0.914 55.201 56.100 0.026 0.000 0.895 122 R CB 1.501 31.777 30.300 -0.041 0.000 1.191 122 R HN 0.174 nan 8.270 nan 0.000 0.444 123 L N 4.534 125.419 121.223 -0.563 0.000 2.341 123 L HA 0.629 4.895 4.340 -0.123 0.000 0.278 123 L C -1.833 174.595 176.870 -0.738 0.000 1.005 123 L CA -0.346 54.029 54.840 -0.775 0.000 0.818 123 L CB 1.183 42.414 42.059 -1.381 0.000 1.259 123 L HN 0.594 nan 8.230 nan 0.000 0.418 124 W N 4.974 125.967 121.300 -0.512 0.000 2.529 124 W HA 0.553 5.137 4.660 -0.126 0.000 0.321 124 W C -0.957 175.345 176.519 -0.362 0.000 1.047 124 W CA -0.377 56.716 57.345 -0.421 0.000 1.216 124 W CB 1.199 30.535 29.460 -0.206 0.000 1.357 124 W HN 0.266 nan 8.180 nan 0.000 0.489 125 F N 4.157 123.963 119.950 -0.240 0.000 2.402 125 F HA 0.509 4.965 4.527 -0.118 0.000 0.355 125 F C 0.038 175.634 175.800 -0.341 0.000 1.123 125 F CA -1.114 56.435 58.000 -0.751 0.000 1.021 125 F CB 0.856 39.222 39.000 -1.056 0.000 1.160 125 F HN -0.135 nan 8.300 nan 0.000 0.451 126 L N 4.626 125.849 121.223 0.000 0.000 2.353 126 L HA 0.746 5.012 4.340 -0.123 0.000 0.270 126 L C -0.440 176.723 176.870 0.488 0.000 1.003 126 L CA -0.522 54.480 54.840 0.270 0.000 0.862 126 L CB 1.353 43.547 42.059 0.225 0.000 1.221 126 L HN 0.677 nan 8.230 nan 0.000 0.430 127 A N 1.843 124.930 122.820 0.444 0.000 2.475 127 A HA 0.838 5.084 4.320 -0.123 0.000 0.301 127 A C -0.764 176.897 177.584 0.128 0.000 1.059 127 A CA -0.503 51.723 52.037 0.316 0.000 0.710 127 A CB 2.355 21.579 19.000 0.372 0.000 1.288 127 A HN 0.413 nan 8.150 nan 0.000 0.408 128 T N 0.060 114.459 114.554 -0.257 0.000 2.893 128 T HA 0.644 4.920 4.350 -0.123 0.000 0.291 128 T C 0.805 175.541 174.700 0.060 0.000 1.028 128 T CA 1.301 63.298 62.100 -0.173 0.000 0.995 128 T CB 0.909 69.405 68.868 -0.619 0.000 1.051 128 T HN 2.662 nan 8.240 nan 0.000 0.470 129 G N 2.712 111.618 108.800 0.177 0.000 2.596 129 G HA2 -0.345 3.541 3.960 -0.123 0.000 0.295 129 G HA3 -0.345 3.541 3.960 -0.123 0.000 0.295 129 G C 1.144 176.254 174.900 0.351 0.000 1.240 129 G CA 1.263 46.494 45.100 0.218 0.000 0.985 129 G HN 1.660 nan 8.290 nan 0.000 0.555 130 T N -0.975 113.704 114.554 0.207 0.000 3.163 130 T HA 0.308 4.584 4.350 -0.123 0.000 0.260 130 T C 2.255 177.039 174.700 0.140 0.000 1.156 130 T CA 1.363 63.591 62.100 0.213 0.000 1.072 130 T CB -0.192 68.653 68.868 -0.038 0.000 0.937 130 T HN 1.752 nan 8.240 nan 0.000 0.528 131 G N 1.250 110.103 108.800 0.087 0.000 2.625 131 G HA2 -0.002 3.884 3.960 -0.123 0.000 0.214 131 G HA3 -0.002 3.884 3.960 -0.123 0.000 0.214 131 G C 1.215 176.087 174.900 -0.047 0.000 1.132 131 G CA 0.187 45.282 45.100 -0.009 0.000 0.782 131 G HN 0.625 nan 8.290 nan 0.000 0.538 132 I N 0.398 120.937 120.570 -0.051 0.000 2.830 132 I HA 0.051 4.147 4.170 -0.123 0.000 0.263 132 I C 2.855 178.877 176.117 -0.158 0.000 1.230 132 I CA 0.788 62.011 61.300 -0.130 0.000 1.480 132 I CB 0.065 37.759 38.000 -0.510 0.000 1.095 132 I HN 0.213 nan 8.210 nan 0.000 0.455 133 A N 2.537 125.300 122.820 -0.094 0.000 1.884 133 A HA -0.189 4.057 4.320 -0.123 0.000 0.219 133 A C -0.024 177.425 177.584 -0.226 0.000 1.197 133 A CA 2.299 54.289 52.037 -0.078 0.000 0.637 133 A CB -2.242 16.763 19.000 0.009 0.000 0.827 133 A HN 0.415 nan 8.150 nan 0.000 0.450 134 P HA -0.089 nan 4.420 nan 0.000 0.226 134 P C 0.912 177.832 177.300 -0.634 0.000 1.153 134 P CA 0.911 63.694 63.100 -0.528 0.000 0.777 134 P CB -0.243 31.037 31.700 -0.700 0.000 0.794 135 F N -0.153 119.615 119.950 -0.305 0.000 2.698 135 F HA 0.256 4.714 4.527 -0.115 0.000 0.295 135 F C 2.580 178.213 175.800 -0.279 0.000 1.124 135 F CA 0.177 57.874 58.000 -0.504 0.000 1.426 135 F CB -0.743 37.918 39.000 -0.565 0.000 1.120 135 F HN -0.117 nan 8.300 nan 0.000 0.583 136 A N -0.381 122.381 122.820 -0.097 0.000 1.972 136 A HA -0.195 4.051 4.320 -0.123 0.000 0.219 136 A C 2.321 179.854 177.584 -0.085 0.000 1.169 136 A CA 2.030 54.008 52.037 -0.099 0.000 0.635 136 A CB -0.904 18.061 19.000 -0.058 0.000 0.810 136 A HN 0.317 nan 8.150 nan 0.000 0.446 137 S N -0.604 115.033 115.700 -0.106 0.000 2.335 137 S HA -0.033 4.363 4.470 -0.123 0.000 0.217 137 S C 1.896 176.477 174.600 -0.032 0.000 1.032 137 S CA 1.310 59.459 58.200 -0.084 0.000 0.985 137 S CB -0.405 62.755 63.200 -0.066 0.000 0.896 137 S HN 0.480 nan 8.310 nan 0.000 0.445 138 L N 0.839 122.025 121.223 -0.062 0.000 2.201 138 L HA 0.043 4.309 4.340 -0.123 0.000 0.212 138 L C 2.590 179.565 176.870 0.174 0.000 1.105 138 L CA 0.860 55.702 54.840 0.003 0.000 0.775 138 L CB -0.321 41.625 42.059 -0.188 0.000 0.913 138 L HN 0.400 nan 8.230 nan 0.000 0.440 139 M N -0.984 118.737 119.600 0.202 0.000 2.374 139 M HA -0.149 4.257 4.480 -0.123 0.000 0.264 139 M C 1.497 178.025 176.300 0.379 0.000 1.067 139 M CA 1.486 56.992 55.300 0.343 0.000 1.103 139 M CB -0.060 32.687 32.600 0.243 0.000 1.402 139 M HN 0.148 nan 8.290 nan 0.000 0.444 140 R N -0.103 120.558 120.500 0.267 0.000 2.507 140 R HA 0.089 4.355 4.340 -0.123 0.000 0.298 140 R C -0.172 176.384 176.300 0.427 0.000 0.999 140 R CA -0.059 56.235 56.100 0.324 0.000 1.082 140 R CB 0.223 30.641 30.300 0.197 0.000 1.246 140 R HN 0.060 nan 8.270 nan 0.000 0.553 141 E N 1.353 121.765 120.200 0.353 0.000 2.081 141 E HA 0.194 4.470 4.350 -0.123 0.000 0.276 141 E C -2.019 174.783 176.600 0.337 0.000 0.950 141 E CA -2.702 53.878 56.400 0.302 0.000 0.776 141 E CB 1.423 31.218 29.700 0.158 0.000 1.094 141 E HN -0.194 nan 8.360 nan 0.000 0.402 142 P HA -0.244 nan 4.420 nan 0.000 0.216 142 P C 0.812 178.253 177.300 0.236 0.000 1.157 142 P CA 1.443 64.708 63.100 0.275 0.000 0.880 142 P CB 0.273 32.055 31.700 0.136 0.000 0.791 143 E N -0.735 119.562 120.200 0.162 0.000 2.160 143 E HA -0.225 4.051 4.350 -0.123 0.000 0.195 143 E C 1.897 178.582 176.600 0.141 0.000 0.991 143 E CA 1.081 57.555 56.400 0.124 0.000 0.810 143 E CB -0.441 29.318 29.700 0.098 0.000 0.742 143 E HN 0.102 nan 8.360 nan 0.000 0.466 144 A N 0.055 122.935 122.820 0.100 0.000 1.933 144 A HA -0.183 4.063 4.320 -0.123 0.000 0.218 144 A C 1.616 179.141 177.584 -0.099 0.000 1.175 144 A CA 1.365 53.398 52.037 -0.006 0.000 0.628 144 A CB -0.689 18.176 19.000 -0.226 0.000 0.814 144 A HN 0.397 nan 8.150 nan 0.000 0.444 145 Y N -0.010 120.384 120.300 0.157 0.000 2.519 145 Y HA 0.064 4.541 4.550 -0.122 0.000 0.287 145 Y C 2.245 178.186 175.900 0.068 0.000 1.128 145 Y CA 0.891 59.051 58.100 0.100 0.000 1.282 145 Y CB -0.183 38.312 38.460 0.058 0.000 1.027 145 Y HN 0.427 nan 8.280 nan 0.000 0.551 146 E N 0.466 120.764 120.200 0.164 0.000 2.033 146 E HA -0.101 4.175 4.350 -0.123 0.000 0.189 146 E C 1.593 178.184 176.600 -0.015 0.000 0.979 146 E CA 0.911 57.352 56.400 0.068 0.000 0.802 146 E CB 0.030 29.757 29.700 0.045 0.000 0.763 146 E HN 0.229 nan 8.360 nan 0.000 0.449 147 K N 0.169 120.526 120.400 -0.073 0.000 2.444 147 K HA 0.129 4.375 4.320 -0.123 0.000 0.193 147 K C -0.239 175.913 176.600 -0.747 0.000 1.024 147 K CA 0.358 56.415 56.287 -0.383 0.000 1.077 147 K CB 0.266 32.477 32.500 -0.481 0.000 0.833 147 K HN 0.031 nan 8.250 nan 0.000 0.517 148 F N 0.329 120.258 119.950 -0.036 0.000 2.578 148 F HA 0.240 4.694 4.527 -0.122 0.000 0.311 148 F C 0.788 176.562 175.800 -0.044 0.000 1.094 148 F CA -1.095 56.868 58.000 -0.062 0.000 0.923 148 F CB 1.844 40.769 39.000 -0.124 0.000 1.230 148 F HN -0.253 nan 8.300 nan 0.000 0.450 149 D N 0.503 120.970 120.400 0.112 0.000 2.249 149 D HA -0.038 4.528 4.640 -0.123 0.000 0.205 149 D C 0.130 176.452 176.300 0.036 0.000 0.962 149 D CA 1.143 55.177 54.000 0.058 0.000 0.860 149 D CB 0.495 41.308 40.800 0.021 0.000 0.955 149 D HN 0.577 nan 8.370 nan 0.000 0.505 150 E N -0.063 120.133 120.200 -0.006 0.000 2.292 150 E HA 0.428 4.704 4.350 -0.123 0.000 0.272 150 E C -1.671 174.777 176.600 -0.253 0.000 0.881 150 E CA -0.530 55.802 56.400 -0.113 0.000 0.754 150 E CB 2.734 32.336 29.700 -0.164 0.000 1.201 150 E HN -0.325 nan 8.360 nan 0.000 0.425 151 V N 5.549 125.284 119.914 -0.298 0.000 2.447 151 V HA 0.342 4.388 4.120 -0.123 0.000 0.292 151 V C -0.668 175.122 176.094 -0.507 0.000 1.021 151 V CA -0.777 61.214 62.300 -0.516 0.000 0.850 151 V CB 1.248 32.783 31.823 -0.480 0.000 1.005 151 V HN 0.596 nan 8.190 nan 0.000 0.426 152 I N 5.486 125.622 120.570 -0.724 0.000 2.321 152 I HA 0.442 4.538 4.170 -0.123 0.000 0.291 152 I C -0.064 175.857 176.117 -0.327 0.000 0.998 152 I CA -0.599 60.361 61.300 -0.567 0.000 1.227 152 I CB 1.381 38.785 38.000 -0.993 0.000 1.368 152 I HN 0.645 nan 8.210 nan 0.000 0.466 153 M N 8.363 127.934 119.600 -0.047 0.000 2.055 153 M HA 0.437 4.843 4.480 -0.123 0.000 0.346 153 M C -0.999 175.449 176.300 0.248 0.000 1.074 153 M CA 0.071 55.468 55.300 0.162 0.000 1.009 153 M CB 0.632 33.416 32.600 0.307 0.000 1.423 153 M HN 0.434 nan 8.290 nan 0.000 0.410 154 M N 4.017 123.767 119.600 0.251 0.000 2.157 154 M HA 0.308 4.714 4.480 -0.123 0.000 0.354 154 M C -0.814 175.694 176.300 0.347 0.000 1.170 154 M CA -0.151 55.340 55.300 0.318 0.000 1.060 154 M CB 0.950 33.759 32.600 0.348 0.000 1.615 154 M HN 0.604 nan 8.290 nan 0.000 0.460 155 H N 1.975 121.147 119.070 0.170 0.000 2.823 155 H HA 0.660 5.141 4.556 -0.125 0.000 0.332 155 H C -1.685 173.686 175.328 0.071 0.000 0.980 155 H CA -0.674 55.461 56.048 0.144 0.000 1.286 155 H CB 1.228 31.098 29.762 0.179 0.000 1.541 155 H HN 0.855 nan 8.280 nan 0.000 0.521 156 A N 4.606 127.480 122.820 0.090 0.000 2.303 156 A HA 0.613 4.859 4.320 -0.123 0.000 0.320 156 A C -0.773 176.706 177.584 -0.175 0.000 1.192 156 A CA -0.394 51.616 52.037 -0.045 0.000 0.821 156 A CB 0.516 19.569 19.000 0.089 0.000 1.188 156 A HN 0.733 nan 8.150 nan 0.000 0.492 157 C N 0.559 119.720 119.300 -0.231 0.000 3.213 157 C HA 0.515 4.901 4.460 -0.123 0.000 0.319 157 C C 1.775 176.686 174.990 -0.131 0.000 1.386 157 C CA -0.664 58.235 59.018 -0.199 0.000 1.494 157 C CB 1.870 29.436 27.740 -0.289 0.000 1.905 157 C HN 1.114 nan 8.230 nan 0.000 0.456 158 R N 0.260 120.705 120.500 -0.092 0.000 2.073 158 R HA 0.041 4.307 4.340 -0.123 0.000 0.229 158 R C 0.756 177.003 176.300 -0.089 0.000 1.120 158 R CA 1.510 57.571 56.100 -0.065 0.000 0.967 158 R CB -0.169 30.109 30.300 -0.038 0.000 0.862 158 R HN 0.907 nan 8.270 nan 0.000 0.436 159 T N -3.810 110.674 114.554 -0.116 0.000 2.901 159 T HA 0.287 4.563 4.350 -0.123 0.000 0.293 159 T C 1.142 175.712 174.700 -0.217 0.000 1.084 159 T CA -0.977 61.043 62.100 -0.133 0.000 1.008 159 T CB 2.007 70.831 68.868 -0.074 0.000 1.170 159 T HN -0.213 nan 8.240 nan 0.000 0.509 160 V N 1.466 121.224 119.914 -0.260 0.000 2.343 160 V HA -0.091 3.955 4.120 -0.123 0.000 0.247 160 V C 3.183 179.167 176.094 -0.183 0.000 1.051 160 V CA 2.386 64.466 62.300 -0.366 0.000 1.036 160 V CB -1.567 30.070 31.823 -0.310 0.000 0.654 160 V HN 1.082 nan 8.190 nan 0.000 0.451 161 A N -0.374 122.404 122.820 -0.071 0.000 2.024 161 A HA -0.248 3.998 4.320 -0.123 0.000 0.220 161 A C 2.127 179.744 177.584 0.054 0.000 1.164 161 A CA 1.829 53.881 52.037 0.025 0.000 0.643 161 A CB -0.474 18.561 19.000 0.058 0.000 0.806 161 A HN 0.672 nan 8.150 nan 0.000 0.451 162 E N -0.441 119.757 120.200 -0.004 0.000 2.274 162 E HA -0.016 4.260 4.350 -0.123 0.000 0.194 162 E C 1.354 177.968 176.600 0.023 0.000 0.996 162 E CA 0.530 56.950 56.400 0.032 0.000 0.840 162 E CB -0.159 29.527 29.700 -0.024 0.000 0.772 162 E HN 0.646 nan 8.360 nan 0.000 0.491 163 L N 0.855 122.031 121.223 -0.079 0.000 2.554 163 L HA -0.018 4.248 4.340 -0.123 0.000 0.226 163 L C 2.258 179.123 176.870 -0.008 0.000 1.137 163 L CA 0.176 54.981 54.840 -0.058 0.000 0.863 163 L CB 0.036 41.989 42.059 -0.177 0.000 0.985 163 L HN 0.016 nan 8.230 nan 0.000 0.451 164 E N 0.122 120.300 120.200 -0.036 0.000 2.072 164 E HA -0.238 4.038 4.350 -0.123 0.000 0.190 164 E C 1.927 178.256 176.600 -0.452 0.000 0.982 164 E CA 1.188 57.535 56.400 -0.088 0.000 0.803 164 E CB -0.122 29.649 29.700 0.118 0.000 0.755 164 E HN 0.472 nan 8.360 nan 0.000 0.453 165 Y N 0.670 120.394 120.300 -0.961 0.000 2.114 165 Y HA -0.204 4.273 4.550 -0.121 0.000 0.282 165 Y C 2.160 177.591 175.900 -0.782 0.000 1.165 165 Y CA 2.390 59.599 58.100 -1.485 0.000 1.148 165 Y CB -0.710 36.790 38.460 -1.600 0.000 0.972 165 Y HN 0.030 nan 8.280 nan 0.000 0.504 166 G N -0.016 108.416 108.800 -0.614 0.000 2.421 166 G HA2 -0.208 3.678 3.960 -0.123 0.000 0.217 166 G HA3 -0.208 3.678 3.960 -0.123 0.000 0.217 166 G C 1.818 176.443 174.900 -0.458 0.000 1.143 166 G CA 0.588 45.373 45.100 -0.525 0.000 0.784 166 G HN 0.381 nan 8.290 nan 0.000 0.541 167 R N 0.649 120.995 120.500 -0.255 0.000 2.075 167 R HA -0.131 4.135 4.340 -0.123 0.000 0.232 167 R C 2.794 178.962 176.300 -0.220 0.000 1.126 167 R CA 1.928 57.927 56.100 -0.170 0.000 0.963 167 R CB -0.203 30.142 30.300 0.075 0.000 0.858 167 R HN 0.532 nan 8.270 nan 0.000 0.435 168 Q N 0.504 120.163 119.800 -0.235 0.000 2.119 168 Q HA -0.151 4.115 4.340 -0.123 0.000 0.201 168 Q C 2.096 177.969 176.000 -0.212 0.000 0.972 168 Q CA 1.541 57.260 55.803 -0.141 0.000 0.847 168 Q CB -0.731 28.001 28.738 -0.010 0.000 0.903 168 Q HN 0.434 nan 8.270 nan 0.000 0.433 169 L N -0.024 120.962 121.223 -0.396 0.000 2.056 169 L HA -0.109 4.157 4.340 -0.123 0.000 0.207 169 L C 1.990 178.691 176.870 -0.281 0.000 1.078 169 L CA 1.004 55.620 54.840 -0.372 0.000 0.749 169 L CB -0.101 41.607 42.059 -0.585 0.000 0.901 169 L HN 0.236 nan 8.230 nan 0.000 0.433 170 V N 0.892 120.583 119.914 -0.372 0.000 2.358 170 V HA -0.267 3.779 4.120 -0.123 0.000 0.246 170 V C 2.519 178.491 176.094 -0.202 0.000 1.047 170 V CA 2.040 64.129 62.300 -0.351 0.000 1.035 170 V CB -0.637 30.754 31.823 -0.720 0.000 0.658 170 V HN 0.686 nan 8.190 nan 0.000 0.452 171 E N 1.145 121.246 120.200 -0.165 0.000 2.204 171 E HA -0.152 4.124 4.350 -0.123 0.000 0.194 171 E C 2.047 178.617 176.600 -0.050 0.000 0.989 171 E CA 1.322 57.680 56.400 -0.070 0.000 0.824 171 E CB -0.309 29.377 29.700 -0.023 0.000 0.756 171 E HN 0.497 nan 8.360 nan 0.000 0.477 172 A N 1.797 124.580 122.820 -0.062 0.000 1.898 172 A HA -0.074 4.172 4.320 -0.123 0.000 0.216 172 A C 2.288 179.854 177.584 -0.030 0.000 1.181 172 A CA 1.176 53.194 52.037 -0.032 0.000 0.620 172 A CB -0.669 18.315 19.000 -0.026 0.000 0.819 172 A HN 0.300 nan 8.150 nan 0.000 0.442 173 L N -0.892 120.303 121.223 -0.047 0.000 2.012 173 L HA -0.285 3.981 4.340 -0.123 0.000 0.210 173 L C 2.906 179.745 176.870 -0.052 0.000 1.073 173 L CA 1.864 56.679 54.840 -0.042 0.000 0.748 173 L CB -0.702 41.331 42.059 -0.043 0.000 0.891 173 L HN 0.487 nan 8.230 nan 0.000 0.431 174 Q N -0.385 119.384 119.800 -0.051 0.000 2.123 174 Q HA -0.172 4.094 4.340 -0.123 0.000 0.199 174 Q C 2.005 177.986 176.000 -0.031 0.000 0.966 174 Q CA 1.199 56.977 55.803 -0.042 0.000 0.845 174 Q CB 0.058 28.779 28.738 -0.029 0.000 0.907 174 Q HN 0.542 nan 8.270 nan 0.000 0.439 175 E N 0.771 120.957 120.200 -0.023 0.000 2.299 175 E HA -0.061 4.215 4.350 -0.123 0.000 0.193 175 E C -0.114 176.477 176.600 -0.015 0.000 0.998 175 E CA -0.033 56.359 56.400 -0.013 0.000 0.851 175 E CB 0.145 29.843 29.700 -0.002 0.000 0.795 175 E HN 0.235 nan 8.360 nan 0.000 0.492 176 D N 0.883 121.270 120.400 -0.021 0.000 2.425 176 D HA -0.017 4.549 4.640 -0.123 0.000 0.247 176 D C -1.713 174.568 176.300 -0.032 0.000 1.147 176 D CA -1.571 52.416 54.000 -0.022 0.000 0.879 176 D CB 1.258 42.044 40.800 -0.024 0.000 1.179 176 D HN -0.216 nan 8.370 nan 0.000 0.456 177 P HA -0.109 nan 4.420 nan 0.000 0.216 177 P C 1.211 178.484 177.300 -0.046 0.000 1.153 177 P CA 0.400 63.480 63.100 -0.033 0.000 0.848 177 P CB 0.134 31.818 31.700 -0.026 0.000 0.787 178 L N -0.937 120.255 121.223 -0.052 0.000 1.982 178 L HA -0.063 4.203 4.340 -0.123 0.000 0.206 178 L C 2.199 179.018 176.870 -0.086 0.000 1.078 178 L CA 1.813 56.612 54.840 -0.068 0.000 0.749 178 L CB -1.327 40.687 42.059 -0.075 0.000 0.894 178 L HN -0.189 nan 8.230 nan 0.000 0.436 179 I N 0.450 120.966 120.570 -0.090 0.000 2.151 179 I HA -0.244 3.852 4.170 -0.123 0.000 0.243 179 I C 2.445 178.485 176.117 -0.128 0.000 1.080 179 I CA 1.684 62.916 61.300 -0.113 0.000 1.339 179 I CB -1.939 36.013 38.000 -0.081 0.000 1.039 179 I HN 0.513 nan 8.210 nan 0.000 0.409 180 G N -0.078 108.667 108.800 -0.092 0.000 2.527 180 G HA2 -0.264 3.622 3.960 -0.123 0.000 0.219 180 G HA3 -0.264 3.622 3.960 -0.123 0.000 0.219 180 G C 1.575 176.421 174.900 -0.091 0.000 1.117 180 G CA 0.939 45.988 45.100 -0.086 0.000 0.759 180 G HN 0.563 nan 8.290 nan 0.000 0.556 181 E N -0.347 119.797 120.200 -0.094 0.000 2.175 181 E HA 0.110 4.386 4.350 -0.123 0.000 0.195 181 E C 2.291 178.826 176.600 -0.108 0.000 0.934 181 E CA -0.306 56.043 56.400 -0.085 0.000 0.870 181 E CB -0.162 29.500 29.700 -0.065 0.000 0.838 181 E HN 0.329 nan 8.360 nan 0.000 0.474 182 L N 1.076 122.221 121.223 -0.129 0.000 2.261 182 L HA -0.069 4.197 4.340 -0.123 0.000 0.216 182 L C 1.009 177.737 176.870 -0.236 0.000 1.114 182 L CA 0.431 55.183 54.840 -0.148 0.000 0.777 182 L CB -0.007 41.961 42.059 -0.150 0.000 0.910 182 L HN 0.051 nan 8.230 nan 0.000 0.440 183 V N 1.009 120.740 119.914 -0.305 0.000 2.812 183 V HA 0.041 4.087 4.120 -0.123 0.000 0.344 183 V C 0.370 176.349 176.094 -0.192 0.000 1.244 183 V CA -0.414 61.626 62.300 -0.433 0.000 1.447 183 V CB -0.369 31.126 31.823 -0.548 0.000 1.534 183 V HN 0.363 nan 8.190 nan 0.000 0.590 184 E N 1.122 121.252 120.200 -0.118 0.000 2.081 184 E HA 0.329 4.605 4.350 -0.123 0.000 0.270 184 E C 1.221 177.800 176.600 -0.036 0.000 1.180 184 E CA 0.264 56.626 56.400 -0.064 0.000 0.926 184 E CB 0.235 29.907 29.700 -0.047 0.000 1.035 184 E HN 0.494 nan 8.360 nan 0.000 0.418 185 G N 3.774 112.554 108.800 -0.033 0.000 2.380 185 G HA2 -0.364 3.522 3.960 -0.123 0.000 0.298 185 G HA3 -0.364 3.522 3.960 -0.123 0.000 0.298 185 G C 0.732 175.627 174.900 -0.008 0.000 0.989 185 G CA 1.063 46.151 45.100 -0.019 0.000 0.836 185 G HN 0.585 nan 8.290 nan 0.000 0.511 186 K N -1.446 118.962 120.400 0.015 0.000 2.141 186 K HA 0.187 4.433 4.320 -0.123 0.000 0.202 186 K C 1.195 177.836 176.600 0.070 0.000 1.045 186 K CA -0.047 56.282 56.287 0.069 0.000 0.971 186 K CB 0.168 32.788 32.500 0.200 0.000 0.795 186 K HN 0.322 nan 8.250 nan 0.000 0.459 187 L N 3.108 124.401 121.223 0.118 0.000 2.433 187 L HA 0.029 4.295 4.340 -0.123 0.000 0.275 187 L C -0.868 176.021 176.870 0.031 0.000 1.128 187 L CA 0.739 55.641 54.840 0.102 0.000 0.875 187 L CB 0.009 42.152 42.059 0.140 0.000 1.171 187 L HN -0.052 nan 8.230 nan 0.000 0.463 188 K N 5.684 126.074 120.400 -0.016 0.000 2.376 188 K HA 0.297 4.543 4.320 -0.123 0.000 0.257 188 K C -1.599 175.054 176.600 0.088 0.000 0.939 188 K CA -0.775 55.513 56.287 0.003 0.000 0.809 188 K CB 2.018 34.465 32.500 -0.089 0.000 1.121 188 K HN 0.417 nan 8.250 nan 0.000 0.425 189 Y N 2.546 122.852 120.300 0.011 0.000 2.335 189 Y HA 0.296 4.770 4.550 -0.126 0.000 0.338 189 Y C -1.626 174.347 175.900 0.121 0.000 0.977 189 Y CA -1.356 56.781 58.100 0.062 0.000 1.114 189 Y CB 0.881 39.371 38.460 0.050 0.000 1.182 189 Y HN 0.584 nan 8.280 nan 0.000 0.463 190 Y N 9.487 129.604 120.300 -0.305 0.000 2.705 190 Y HA 0.495 4.970 4.550 -0.125 0.000 0.355 190 Y C -2.853 172.845 175.900 -0.337 0.000 1.039 190 Y CA -2.970 54.931 58.100 -0.332 0.000 1.233 190 Y CB 0.873 39.250 38.460 -0.139 0.000 1.103 190 Y HN 0.457 nan 8.280 nan 0.000 0.624 191 P HA 0.334 nan 4.420 nan 0.000 0.284 191 P C -0.743 176.422 177.300 -0.224 0.000 1.253 191 P CA 0.007 62.872 63.100 -0.392 0.000 0.800 191 P CB 1.976 33.429 31.700 -0.412 0.000 0.961 192 T N -1.790 112.684 114.554 -0.133 0.000 2.883 192 T HA 0.641 4.917 4.350 -0.123 0.000 0.301 192 T C -0.237 174.412 174.700 -0.086 0.000 1.158 192 T CA -0.686 61.404 62.100 -0.017 0.000 1.007 192 T CB 1.208 70.051 68.868 -0.042 0.000 1.186 192 T HN 0.487 nan 8.240 nan 0.000 0.499 193 T N -1.390 113.147 114.554 -0.028 0.000 2.925 193 T HA 0.572 4.848 4.350 -0.123 0.000 0.285 193 T C 1.182 175.874 174.700 -0.013 0.000 1.021 193 T CA -0.133 61.908 62.100 -0.100 0.000 1.042 193 T CB 1.345 70.124 68.868 -0.150 0.000 1.037 193 T HN 0.910 nan 8.240 nan 0.000 0.481 194 T N -1.208 113.333 114.554 -0.021 0.000 3.022 194 T HA 0.290 4.566 4.350 -0.123 0.000 0.250 194 T C 1.419 176.125 174.700 0.009 0.000 1.060 194 T CA -0.453 61.654 62.100 0.010 0.000 1.013 194 T CB 0.111 68.991 68.868 0.020 0.000 0.982 194 T HN 0.635 nan 8.240 nan 0.000 0.508 195 R N 0.545 121.041 120.500 -0.006 0.000 2.610 195 R HA 0.341 4.607 4.340 -0.123 0.000 0.171 195 R C 0.635 176.936 176.300 0.001 0.000 0.892 195 R CA -0.212 55.887 56.100 -0.001 0.000 1.086 195 R CB 0.253 30.549 30.300 -0.007 0.000 1.320 195 R HN 0.369 nan 8.270 nan 0.000 0.582 196 E N 2.462 122.655 120.200 -0.013 0.000 2.373 196 E HA -0.027 4.249 4.350 -0.123 0.000 0.267 196 E C -0.472 176.147 176.600 0.033 0.000 1.032 196 E CA -0.149 56.249 56.400 -0.004 0.000 0.889 196 E CB 0.735 30.413 29.700 -0.036 0.000 0.984 196 E HN -0.054 nan 8.360 nan 0.000 0.425 197 E N 2.545 122.773 120.200 0.047 0.000 2.529 197 E HA 0.005 4.281 4.350 -0.123 0.000 0.259 197 E C -0.994 175.705 176.600 0.166 0.000 0.966 197 E CA 0.923 57.369 56.400 0.076 0.000 0.937 197 E CB 0.295 30.025 29.700 0.051 0.000 0.923 197 E HN 0.324 nan 8.360 nan 0.000 0.468 198 F N 1.637 121.543 119.950 -0.073 0.000 2.725 198 F HA 0.044 4.498 4.527 -0.122 0.000 0.309 198 F C 1.234 176.975 175.800 -0.098 0.000 1.132 198 F CA -0.781 57.137 58.000 -0.136 0.000 0.957 198 F CB 0.542 39.428 39.000 -0.190 0.000 1.286 198 F HN 0.583 nan 8.300 nan 0.000 0.440 199 H N 0.747 119.353 119.070 -0.773 0.000 2.460 199 H HA -0.079 4.402 4.556 -0.123 0.000 0.297 199 H C -0.626 174.328 175.328 -0.623 0.000 1.103 199 H CA 1.667 57.349 56.048 -0.609 0.000 1.292 199 H CB -0.158 29.284 29.762 -0.533 0.000 1.376 199 H HN 0.500 nan 8.280 nan 0.000 0.531 200 H N -0.165 118.742 119.070 -0.271 0.000 2.782 200 H HA 0.514 4.996 4.556 -0.123 0.000 0.347 200 H C -0.525 174.827 175.328 0.040 0.000 1.038 200 H CA -0.512 55.497 56.048 -0.066 0.000 1.255 200 H CB 1.770 31.448 29.762 -0.140 0.000 1.623 200 H HN 0.119 nan 8.280 nan 0.000 0.525 201 M N 1.163 120.823 119.600 0.099 0.000 2.755 201 M HA 0.681 5.087 4.480 -0.123 0.000 0.298 201 M C -0.254 176.094 176.300 0.079 0.000 1.251 201 M CA -0.577 54.779 55.300 0.094 0.000 0.817 201 M CB 2.677 35.319 32.600 0.070 0.000 1.760 201 M HN 0.856 nan 8.290 nan 0.000 0.473 202 G N 1.195 110.037 108.800 0.070 0.000 2.697 202 G HA2 -0.078 3.808 3.960 -0.123 0.000 0.686 202 G HA3 -0.078 3.808 3.960 -0.123 0.000 0.686 202 G C -1.243 173.712 174.900 0.092 0.000 1.179 202 G CA -1.029 44.116 45.100 0.076 0.000 0.765 202 G HN 0.690 nan 8.290 nan 0.000 0.649 203 R N 0.617 121.173 120.500 0.093 0.000 2.641 203 R HA 0.382 4.648 4.340 -0.123 0.000 0.269 203 R C 1.777 178.162 176.300 0.141 0.000 1.074 203 R CA -0.248 55.925 56.100 0.123 0.000 1.133 203 R CB 0.632 30.999 30.300 0.112 0.000 1.029 203 R HN 0.502 nan 8.270 nan 0.000 0.488 204 I N 1.088 121.778 120.570 0.200 0.000 2.163 204 I HA -0.354 3.742 4.170 -0.123 0.000 0.243 204 I C 2.623 178.778 176.117 0.063 0.000 1.085 204 I CA 2.106 63.517 61.300 0.186 0.000 1.347 204 I CB -0.528 37.651 38.000 0.297 0.000 1.044 204 I HN 0.814 nan 8.210 nan 0.000 0.408 205 T N -1.688 112.872 114.554 0.010 0.000 2.699 205 T HA -0.243 4.033 4.350 -0.123 0.000 0.268 205 T C 1.578 176.264 174.700 -0.024 0.000 1.036 205 T CA 1.783 63.849 62.100 -0.057 0.000 1.147 205 T CB -0.510 68.305 68.868 -0.088 0.000 0.862 205 T HN 0.278 nan 8.240 nan 0.000 0.446 206 D N 1.524 121.929 120.400 0.009 0.000 2.117 206 D HA -0.044 4.522 4.640 -0.123 0.000 0.198 206 D C 2.166 178.469 176.300 0.004 0.000 0.982 206 D CA 0.938 54.944 54.000 0.010 0.000 0.828 206 D CB -0.394 40.422 40.800 0.027 0.000 0.967 206 D HN 0.384 nan 8.370 nan 0.000 0.464 207 N N 0.559 119.272 118.700 0.022 0.000 2.331 207 N HA -0.022 4.644 4.740 -0.123 0.000 0.180 207 N C 2.060 177.471 175.510 -0.165 0.000 1.019 207 N CA 0.166 53.214 53.050 -0.004 0.000 0.881 207 N CB -0.073 38.499 38.487 0.141 0.000 0.972 207 N HN 0.244 nan 8.380 nan 0.000 0.435 208 L N 0.451 121.584 121.223 -0.151 0.000 2.044 208 L HA -0.017 4.249 4.340 -0.123 0.000 0.205 208 L C 2.330 179.201 176.870 0.002 0.000 1.075 208 L CA 0.850 55.550 54.840 -0.235 0.000 0.747 208 L CB -0.374 41.602 42.059 -0.138 0.000 0.903 208 L HN 0.081 nan 8.230 nan 0.000 0.435 209 A N -0.023 122.822 122.820 0.042 0.000 1.902 209 A HA -0.231 4.015 4.320 -0.123 0.000 0.217 209 A C 2.478 180.100 177.584 0.063 0.000 1.181 209 A CA 2.143 54.212 52.037 0.054 0.000 0.623 209 A CB -0.715 18.268 19.000 -0.028 0.000 0.818 209 A HN 0.535 nan 8.150 nan 0.000 0.443 210 S N -2.177 113.534 115.700 0.018 0.000 2.436 210 S HA 0.322 4.718 4.470 -0.123 0.000 0.228 210 S C 1.578 176.212 174.600 0.057 0.000 1.014 210 S CA 1.369 59.585 58.200 0.027 0.000 0.950 210 S CB -0.247 62.959 63.200 0.010 0.000 0.784 210 S HN 1.976 nan 8.310 nan 0.000 0.504 211 G N 1.248 110.044 108.800 -0.007 0.000 2.179 211 G HA2 -0.244 3.642 3.960 -0.123 0.000 0.220 211 G HA3 -0.244 3.642 3.960 -0.123 0.000 0.220 211 G C 0.781 175.600 174.900 -0.134 0.000 0.990 211 G CA 0.380 45.498 45.100 0.031 0.000 0.646 211 G HN 0.431 nan 8.290 nan 0.000 0.517 212 K N 0.448 120.767 120.400 -0.134 0.000 2.103 212 K HA 0.009 4.255 4.320 -0.123 0.000 0.207 212 K C 2.524 179.024 176.600 -0.168 0.000 1.048 212 K CA 1.913 58.159 56.287 -0.068 0.000 0.930 212 K CB -0.326 32.183 32.500 0.015 0.000 0.716 212 K HN 0.558 nan 8.250 nan 0.000 0.444 213 V N 1.071 120.728 119.914 -0.428 0.000 2.407 213 V HA -0.236 3.810 4.120 -0.123 0.000 0.248 213 V C 1.896 177.728 176.094 -0.436 0.000 1.055 213 V CA 1.696 63.578 62.300 -0.696 0.000 1.049 213 V CB -0.472 30.864 31.823 -0.812 0.000 0.662 213 V HN 0.207 nan 8.190 nan 0.000 0.455 214 F N 0.493 120.400 119.950 -0.073 0.000 2.186 214 F HA -0.038 4.415 4.527 -0.124 0.000 0.299 214 F C 2.541 178.323 175.800 -0.031 0.000 1.090 214 F CA 1.514 59.497 58.000 -0.029 0.000 1.307 214 F CB -1.111 37.892 39.000 0.006 0.000 1.019 214 F HN 0.212 nan 8.300 nan 0.000 0.489 215 E N 0.755 121.025 120.200 0.117 0.000 2.072 215 E HA -0.168 4.108 4.350 -0.123 0.000 0.190 215 E C 1.585 178.218 176.600 0.056 0.000 0.982 215 E CA 1.313 57.762 56.400 0.082 0.000 0.803 215 E CB -0.171 29.571 29.700 0.071 0.000 0.755 215 E HN 0.314 nan 8.360 nan 0.000 0.453 216 D N 0.638 121.065 120.400 0.046 0.000 2.097 216 D HA -0.122 4.444 4.640 -0.123 0.000 0.197 216 D C 2.131 178.462 176.300 0.051 0.000 0.984 216 D CA 0.740 54.801 54.000 0.103 0.000 0.826 216 D CB -0.251 40.714 40.800 0.276 0.000 0.973 216 D HN 0.250 nan 8.370 nan 0.000 0.460 217 L N -0.090 121.116 121.223 -0.027 0.000 2.376 217 L HA 0.061 4.327 4.340 -0.123 0.000 0.219 217 L C 1.317 178.183 176.870 -0.006 0.000 1.133 217 L CA 0.555 55.373 54.840 -0.037 0.000 0.816 217 L CB -0.471 41.524 42.059 -0.107 0.000 0.933 217 L HN 0.123 nan 8.230 nan 0.000 0.449 218 G N 1.711 110.524 108.800 0.022 0.000 2.246 218 G HA2 -0.280 3.606 3.960 -0.123 0.000 0.273 218 G HA3 -0.280 3.606 3.960 -0.123 0.000 0.273 218 G C 0.131 175.044 174.900 0.022 0.000 1.055 218 G CA 0.648 45.765 45.100 0.027 0.000 0.851 218 G HN 0.503 nan 8.290 nan 0.000 0.500 219 I N -2.985 117.613 120.570 0.047 0.000 3.100 219 I HA 0.928 5.024 4.170 -0.123 0.000 0.312 219 I C 0.646 176.775 176.117 0.020 0.000 1.063 219 I CA -1.243 60.072 61.300 0.025 0.000 1.031 219 I CB 1.737 39.740 38.000 0.005 0.000 1.243 219 I HN 0.362 nan 8.210 nan 0.000 0.483 220 A N 2.118 124.912 122.820 -0.043 0.000 2.351 220 A HA 0.636 4.882 4.320 -0.123 0.000 0.257 220 A C -2.387 175.013 177.584 -0.306 0.000 1.087 220 A CA -1.215 50.755 52.037 -0.113 0.000 0.798 220 A CB -0.765 18.183 19.000 -0.088 0.000 1.033 220 A HN 0.617 nan 8.150 nan 0.000 0.488 221 P HA 0.122 nan 4.420 nan 0.000 0.270 221 P C 0.111 176.941 177.300 -0.783 0.000 1.223 221 P CA -0.252 62.260 63.100 -0.980 0.000 0.785 221 P CB 0.305 31.710 31.700 -0.491 0.000 0.923 222 M N 2.621 121.550 119.600 -1.118 0.000 2.250 222 M HA 0.031 4.437 4.480 -0.123 0.000 0.337 222 M C 0.026 176.101 176.300 -0.375 0.000 1.161 222 M CA 0.933 55.790 55.300 -0.739 0.000 1.088 222 M CB -0.085 31.762 32.600 -1.255 0.000 1.639 222 M HN 0.240 nan 8.290 nan 0.000 0.447 223 N N 5.553 124.141 118.700 -0.186 0.000 2.500 223 N HA 0.395 5.061 4.740 -0.123 0.000 0.291 223 N C -2.590 172.912 175.510 -0.013 0.000 1.092 223 N CA -1.875 51.135 53.050 -0.067 0.000 0.890 223 N CB 1.905 40.362 38.487 -0.050 0.000 1.466 223 N HN 0.218 nan 8.380 nan 0.000 0.507 224 P HA -0.079 nan 4.420 nan 0.000 0.218 224 P C 0.987 178.316 177.300 0.048 0.000 1.149 224 P CA 0.938 64.065 63.100 0.046 0.000 0.817 224 P CB 0.626 32.360 31.700 0.056 0.000 0.785 225 E N -0.224 119.996 120.200 0.034 0.000 2.058 225 E HA -0.178 4.098 4.350 -0.123 0.000 0.194 225 E C 1.451 178.079 176.600 0.046 0.000 0.997 225 E CA 2.325 58.744 56.400 0.033 0.000 0.801 225 E CB -0.082 29.630 29.700 0.020 0.000 0.746 225 E HN 0.316 nan 8.360 nan 0.000 0.450 226 T N -2.471 112.114 114.554 0.052 0.000 2.978 226 T HA 0.090 4.366 4.350 -0.123 0.000 0.248 226 T C 0.400 175.179 174.700 0.132 0.000 1.018 226 T CA -0.375 61.771 62.100 0.076 0.000 1.026 226 T CB 0.212 69.111 68.868 0.052 0.000 1.032 226 T HN -0.121 nan 8.240 nan 0.000 0.485 227 D N 2.340 122.817 120.400 0.129 0.000 2.256 227 D HA 0.460 5.026 4.640 -0.123 0.000 0.250 227 D C -0.058 176.355 176.300 0.188 0.000 1.093 227 D CA -0.192 53.928 54.000 0.200 0.000 0.882 227 D CB 1.108 42.011 40.800 0.171 0.000 1.185 227 D HN 0.125 nan 8.370 nan 0.000 0.437 228 R N 0.564 121.203 120.500 0.233 0.000 2.807 228 R HA 0.867 5.133 4.340 -0.123 0.000 0.276 228 R C -0.821 175.591 176.300 0.186 0.000 0.979 228 R CA -1.079 55.131 56.100 0.184 0.000 0.928 228 R CB 1.896 32.297 30.300 0.167 0.000 1.191 228 R HN 0.451 nan 8.270 nan 0.000 0.471 229 A N 2.142 125.074 122.820 0.186 0.000 2.549 229 A HA 0.783 5.029 4.320 -0.123 0.000 0.297 229 A C -1.071 176.662 177.584 0.248 0.000 1.061 229 A CA -0.703 51.445 52.037 0.186 0.000 0.690 229 A CB 1.761 20.789 19.000 0.046 0.000 1.287 229 A HN 0.566 nan 8.150 nan 0.000 0.402 230 M N 1.699 121.452 119.600 0.255 0.000 2.395 230 M HA 0.544 4.950 4.480 -0.123 0.000 0.307 230 M C -1.301 175.201 176.300 0.338 0.000 1.091 230 M CA -0.811 54.697 55.300 0.347 0.000 0.919 230 M CB 2.222 35.117 32.600 0.492 0.000 1.662 230 M HN 0.392 nan 8.290 nan 0.000 0.440 231 V N 1.590 121.738 119.914 0.391 0.000 2.487 231 V HA 0.494 4.540 4.120 -0.123 0.000 0.298 231 V C -1.091 175.266 176.094 0.439 0.000 1.028 231 V CA -0.703 61.825 62.300 0.379 0.000 0.860 231 V CB 1.874 33.815 31.823 0.197 0.000 0.991 231 V HN 1.023 nan 8.190 nan 0.000 0.427 232 C N 4.433 124.050 119.300 0.530 0.000 2.660 232 C HA 0.912 5.298 4.460 -0.123 0.000 0.336 232 C C 0.420 175.506 174.990 0.160 0.000 1.058 232 C CA 0.538 59.727 59.018 0.287 0.000 1.368 232 C CB -0.250 27.546 27.740 0.093 0.000 1.884 232 C HN 1.235 nan 8.230 nan 0.000 0.454 233 G N 3.054 111.914 108.800 0.100 0.000 2.650 233 G HA2 0.637 4.523 3.960 -0.123 0.000 0.310 233 G HA3 0.637 4.523 3.960 -0.123 0.000 0.310 233 G C -0.323 174.415 174.900 -0.271 0.000 1.270 233 G CA 0.264 45.258 45.100 -0.176 0.000 0.810 233 G HN 1.334 nan 8.290 nan 0.000 0.493 234 S N -0.796 114.665 115.700 -0.398 0.000 2.580 234 S HA 0.156 4.552 4.470 -0.123 0.000 0.261 234 S C 1.585 176.088 174.600 -0.162 0.000 1.366 234 S CA 0.407 58.274 58.200 -0.556 0.000 0.996 234 S CB 0.800 63.868 63.200 -0.219 0.000 0.902 234 S HN 1.359 nan 8.310 nan 0.000 0.566 235 L N 1.503 122.629 121.223 -0.162 0.000 2.017 235 L HA 0.082 4.348 4.340 -0.123 0.000 0.208 235 L C 2.641 179.521 176.870 0.017 0.000 1.073 235 L CA 2.416 57.226 54.840 -0.049 0.000 0.745 235 L CB -1.732 40.300 42.059 -0.045 0.000 0.894 235 L HN 0.924 nan 8.230 nan 0.000 0.432 236 A N -0.696 122.148 122.820 0.039 0.000 1.917 236 A HA -0.304 3.942 4.320 -0.123 0.000 0.219 236 A C 2.323 179.958 177.584 0.084 0.000 1.182 236 A CA 2.119 54.192 52.037 0.060 0.000 0.633 236 A CB -1.338 17.710 19.000 0.079 0.000 0.819 236 A HN 0.618 nan 8.150 nan 0.000 0.448 237 F N 1.505 121.441 119.950 -0.023 0.000 2.102 237 F HA -0.211 4.236 4.527 -0.132 0.000 0.298 237 F C 2.052 177.843 175.800 -0.015 0.000 1.105 237 F CA 2.056 60.050 58.000 -0.009 0.000 1.239 237 F CB -0.274 38.727 39.000 0.002 0.000 0.991 237 F HN 0.217 nan 8.300 nan 0.000 0.474 238 N N 0.790 119.517 118.700 0.045 0.000 2.069 238 N HA -0.185 4.481 4.740 -0.123 0.000 0.191 238 N C 2.111 177.545 175.510 -0.126 0.000 1.031 238 N CA 1.881 54.894 53.050 -0.062 0.000 0.852 238 N CB -1.009 37.511 38.487 0.055 0.000 1.018 238 N HN 0.276 nan 8.380 nan 0.000 0.423 239 V N 1.991 121.865 119.914 -0.067 0.000 2.231 239 V HA -0.250 3.796 4.120 -0.123 0.000 0.248 239 V C 1.814 177.841 176.094 -0.111 0.000 1.054 239 V CA 1.913 64.178 62.300 -0.059 0.000 1.015 239 V CB -0.626 31.182 31.823 -0.025 0.000 0.638 239 V HN 0.177 nan 8.190 nan 0.000 0.444 240 D N -0.152 120.167 120.400 -0.136 0.000 2.106 240 D HA -0.153 4.413 4.640 -0.123 0.000 0.191 240 D C 2.092 178.247 176.300 -0.241 0.000 0.997 240 D CA 1.536 55.440 54.000 -0.160 0.000 0.834 240 D CB -0.459 40.255 40.800 -0.143 0.000 0.956 240 D HN 0.293 nan 8.370 nan 0.000 0.448 241 V N 0.578 120.255 119.914 -0.395 0.000 2.427 241 V HA -0.236 3.810 4.120 -0.123 0.000 0.248 241 V C 2.464 178.335 176.094 -0.372 0.000 1.051 241 V CA 1.196 63.235 62.300 -0.436 0.000 1.048 241 V CB -0.403 31.019 31.823 -0.668 0.000 0.666 241 V HN 0.240 nan 8.190 nan 0.000 0.456 242 M N -0.290 119.115 119.600 -0.325 0.000 2.088 242 M HA -0.309 4.097 4.480 -0.123 0.000 0.256 242 M C 2.384 178.528 176.300 -0.260 0.000 1.071 242 M CA 2.268 57.370 55.300 -0.329 0.000 1.097 242 M CB -0.578 31.968 32.600 -0.090 0.000 1.315 242 M HN 0.207 nan 8.290 nan 0.000 0.406 243 K N 0.078 120.381 120.400 -0.162 0.000 2.063 243 K HA -0.160 4.086 4.320 -0.123 0.000 0.208 243 K C 1.669 178.183 176.600 -0.143 0.000 1.048 243 K CA 1.470 57.687 56.287 -0.116 0.000 0.928 243 K CB -0.042 32.402 32.500 -0.093 0.000 0.713 243 K HN 0.157 nan 8.250 nan 0.000 0.442 244 V N 1.618 121.430 119.914 -0.170 0.000 2.307 244 V HA -0.256 3.790 4.120 -0.123 0.000 0.245 244 V C 2.273 178.309 176.094 -0.098 0.000 1.045 244 V CA 1.592 63.806 62.300 -0.142 0.000 1.024 244 V CB -0.376 31.378 31.823 -0.115 0.000 0.651 244 V HN 0.327 nan 8.190 nan 0.000 0.449 245 L N -0.242 120.856 121.223 -0.208 0.000 2.042 245 L HA -0.244 4.022 4.340 -0.123 0.000 0.210 245 L C 2.564 179.389 176.870 -0.074 0.000 1.076 245 L CA 1.912 56.615 54.840 -0.229 0.000 0.749 245 L CB -0.710 40.928 42.059 -0.702 0.000 0.893 245 L HN 0.405 nan 8.230 nan 0.000 0.432 246 E N -0.163 119.985 120.200 -0.086 0.000 2.150 246 E HA -0.171 4.105 4.350 -0.123 0.000 0.193 246 E C 2.253 178.842 176.600 -0.019 0.000 0.985 246 E CA 1.301 57.718 56.400 0.028 0.000 0.814 246 E CB -0.062 29.669 29.700 0.052 0.000 0.752 246 E HN 0.521 nan 8.360 nan 0.000 0.466 247 S N -0.017 115.620 115.700 -0.106 0.000 2.442 247 S HA -0.173 4.223 4.470 -0.123 0.000 0.236 247 S C 1.575 176.018 174.600 -0.262 0.000 1.007 247 S CA 0.797 58.874 58.200 -0.205 0.000 0.965 247 S CB -0.368 62.639 63.200 -0.322 0.000 0.773 247 S HN 0.346 nan 8.310 nan 0.000 0.504 248 Y N 1.412 121.674 120.300 -0.064 0.000 2.482 248 Y HA 0.360 4.835 4.550 -0.125 0.000 0.270 248 Y C 2.012 177.890 175.900 -0.037 0.000 1.152 248 Y CA 0.092 58.154 58.100 -0.063 0.000 1.292 248 Y CB 0.189 38.585 38.460 -0.107 0.000 1.070 248 Y HN 0.465 nan 8.280 nan 0.000 0.528 249 G N 0.191 109.048 108.800 0.095 0.000 2.175 249 G HA2 -0.270 3.616 3.960 -0.123 0.000 0.244 249 G HA3 -0.270 3.616 3.960 -0.123 0.000 0.244 249 G C -0.214 174.751 174.900 0.110 0.000 0.982 249 G CA -0.288 44.860 45.100 0.080 0.000 0.641 249 G HN 0.093 nan 8.290 nan 0.000 0.527 250 L N 0.732 122.045 121.223 0.151 0.000 2.397 250 L HA 0.678 4.944 4.340 -0.123 0.000 0.271 250 L C 1.050 178.127 176.870 0.346 0.000 1.148 250 L CA 0.199 55.172 54.840 0.222 0.000 0.825 250 L CB 0.780 42.987 42.059 0.247 0.000 1.117 250 L HN 0.295 nan 8.230 nan 0.000 0.456 251 R N 0.989 121.619 120.500 0.217 0.000 2.854 251 R HA 0.486 4.752 4.340 -0.123 0.000 0.271 251 R C -0.789 175.189 176.300 -0.536 0.000 0.996 251 R CA -0.947 55.177 56.100 0.040 0.000 0.961 251 R CB 1.540 31.830 30.300 -0.017 0.000 1.182 251 R HN 0.547 nan 8.270 nan 0.000 0.479 252 E N 0.332 119.971 120.200 -0.935 0.000 2.354 252 E HA 0.393 4.669 4.350 -0.123 0.000 0.269 252 E C -0.449 175.846 176.600 -0.507 0.000 1.036 252 E CA -0.255 55.383 56.400 -1.270 0.000 0.876 252 E CB 0.949 30.150 29.700 -0.832 0.000 1.009 252 E HN 0.696 nan 8.360 nan 0.000 0.416 253 G N 1.747 110.322 108.800 -0.375 0.000 2.976 253 G HA2 0.797 4.683 3.960 -0.123 0.000 0.276 253 G HA3 0.797 4.683 3.960 -0.123 0.000 0.276 253 G C -1.250 173.592 174.900 -0.097 0.000 1.207 253 G CA -0.152 44.846 45.100 -0.170 0.000 0.803 253 G HN 0.842 nan 8.290 nan 0.000 0.572 254 A N -2.102 120.693 122.820 -0.042 0.000 2.428 254 A HA 0.563 4.809 4.320 -0.123 0.000 0.304 254 A C 0.660 178.249 177.584 0.009 0.000 1.085 254 A CA 0.197 52.231 52.037 -0.005 0.000 0.605 254 A CB -0.388 18.611 19.000 -0.003 0.000 1.393 254 A HN 0.415 nan 8.150 nan 0.000 0.541 255 N N 0.595 119.306 118.700 0.018 0.000 2.104 255 N HA -0.196 4.470 4.740 -0.123 0.000 0.190 255 N C 2.107 177.623 175.510 0.010 0.000 1.024 255 N CA 2.272 55.333 53.050 0.018 0.000 0.853 255 N CB -0.346 38.152 38.487 0.019 0.000 1.008 255 N HN 0.784 nan 8.380 nan 0.000 0.424 256 S N -0.056 115.648 115.700 0.005 0.000 2.363 256 S HA -0.110 4.286 4.470 -0.123 0.000 0.218 256 S C 0.917 175.517 174.600 -0.001 0.000 1.035 256 S CA 0.869 59.070 58.200 0.002 0.000 1.043 256 S CB -0.156 63.044 63.200 -0.000 0.000 0.986 256 S HN 0.281 nan 8.310 nan 0.000 0.423 257 E N 2.596 122.792 120.200 -0.008 0.000 2.331 257 E HA 0.373 4.649 4.350 -0.123 0.000 0.243 257 E C -2.940 173.650 176.600 -0.018 0.000 0.925 257 E CA -2.776 53.617 56.400 -0.011 0.000 0.760 257 E CB 1.704 31.395 29.700 -0.014 0.000 1.254 257 E HN 0.341 nan 8.360 nan 0.000 0.419 258 P HA 0.118 nan 4.420 nan 0.000 0.271 258 P C -0.428 176.865 177.300 -0.012 0.000 1.216 258 P CA 0.006 63.105 63.100 -0.002 0.000 0.771 258 P CB 1.666 33.379 31.700 0.022 0.000 0.864 259 R N 2.066 122.546 120.500 -0.032 0.000 2.893 259 R HA 0.268 4.534 4.340 -0.123 0.000 0.108 259 R C 1.083 177.387 176.300 0.007 0.000 0.889 259 R CA -0.348 55.731 56.100 -0.035 0.000 0.627 259 R CB -0.252 29.989 30.300 -0.097 0.000 0.778 259 R HN 0.234 nan 8.270 nan 0.000 0.360 260 E N 0.070 120.272 120.200 0.002 0.000 2.389 260 E HA 0.146 4.422 4.350 -0.123 0.000 0.199 260 E C -0.533 176.197 176.600 0.217 0.000 0.978 260 E CA 0.408 56.879 56.400 0.117 0.000 0.912 260 E CB 0.359 30.155 29.700 0.160 0.000 0.907 260 E HN 0.260 nan 8.360 nan 0.000 0.494 261 F N -1.249 118.733 119.950 0.054 0.000 2.668 261 F HA 0.653 5.102 4.527 -0.130 0.000 0.309 261 F C -1.127 174.716 175.800 0.071 0.000 1.117 261 F CA -1.881 56.154 58.000 0.060 0.000 0.951 261 F CB 0.994 40.012 39.000 0.030 0.000 1.323 261 F HN -0.240 nan 8.300 nan 0.000 0.451 262 V N 0.821 120.933 119.914 0.329 0.000 2.962 262 V HA 0.950 4.996 4.120 -0.123 0.000 0.313 262 V C -1.023 175.274 176.094 0.338 0.000 1.099 262 V CA -0.631 61.808 62.300 0.232 0.000 0.971 262 V CB 0.992 32.912 31.823 0.162 0.000 1.028 262 V HN 1.659 nan 8.190 nan 0.000 0.430 263 V N 0.201 120.274 119.914 0.265 0.000 2.823 263 V HA 0.949 4.995 4.120 -0.123 0.000 0.312 263 V C -0.826 175.365 176.094 0.161 0.000 1.072 263 V CA -0.292 62.148 62.300 0.232 0.000 0.937 263 V CB 1.700 33.655 31.823 0.220 0.000 1.013 263 V HN 1.388 nan 8.190 nan 0.000 0.430 264 E N 2.202 122.483 120.200 0.135 0.000 2.352 264 E HA 0.413 4.689 4.350 -0.123 0.000 0.280 264 E C -1.360 175.240 176.600 -0.001 0.000 0.930 264 E CA -0.862 55.578 56.400 0.066 0.000 0.765 264 E CB 2.312 32.057 29.700 0.074 0.000 1.219 264 E HN 0.835 nan 8.360 nan 0.000 0.434 265 K N 2.206 122.561 120.400 -0.075 0.000 2.379 265 K HA 0.248 4.494 4.320 -0.123 0.000 0.284 265 K C 0.553 177.012 176.600 -0.234 0.000 1.044 265 K CA 0.437 56.621 56.287 -0.172 0.000 0.974 265 K CB 1.192 33.579 32.500 -0.187 0.000 0.962 265 K HN 0.562 nan 8.250 nan 0.000 0.474 266 A N 4.582 127.231 122.820 -0.285 0.000 2.066 266 A HA 0.014 4.260 4.320 -0.123 0.000 0.218 266 A C 0.284 177.806 177.584 -0.103 0.000 1.157 266 A CA 0.985 52.902 52.037 -0.200 0.000 0.670 266 A CB -0.465 18.463 19.000 -0.121 0.000 0.804 266 A HN 0.726 nan 8.150 nan 0.000 0.453 267 F N -5.388 114.473 119.950 -0.148 0.000 2.770 267 F HA 0.583 5.024 4.527 -0.143 0.000 0.313 267 F C -1.326 174.412 175.800 -0.104 0.000 1.154 267 F CA -1.631 56.275 58.000 -0.157 0.000 0.923 267 F CB 0.821 39.733 39.000 -0.146 0.000 1.301 267 F HN -0.244 nan 8.300 nan 0.000 0.449 268 V N 2.247 122.252 119.914 0.151 0.000 2.394 268 V HA 0.863 4.909 4.120 -0.123 0.000 0.282 268 V C 0.454 176.683 176.094 0.225 0.000 1.031 268 V CA 0.622 62.975 62.300 0.088 0.000 0.881 268 V CB 0.328 32.164 31.823 0.022 0.000 0.982 268 V HN 1.607 nan 8.190 nan 0.000 0.451 269 G N 4.947 113.861 108.800 0.190 0.000 2.255 269 G HA2 -0.037 3.849 3.960 -0.123 0.000 0.216 269 G HA3 -0.037 3.849 3.960 -0.123 0.000 0.216 269 G C 0.025 175.079 174.900 0.256 0.000 1.307 269 G CA -0.011 45.202 45.100 0.187 0.000 1.162 269 G HN 0.444 nan 8.290 nan 0.000 0.494 270 E N 0.379 120.706 120.200 0.211 0.000 2.162 270 E HA 0.438 4.714 4.350 -0.123 0.000 0.193 270 E C 1.443 178.203 176.600 0.266 0.000 0.953 270 E CA 1.848 58.370 56.400 0.203 0.000 0.849 270 E CB 0.289 30.045 29.700 0.093 0.000 0.810 270 E HN 2.070 nan 8.360 nan 0.000 0.470 271 G N 0.147 108.963 108.800 0.026 0.000 2.280 271 G HA2 0.054 3.940 3.960 -0.123 0.000 0.277 271 G HA3 0.054 3.940 3.960 -0.123 0.000 0.277 271 G C -0.811 173.905 174.900 -0.308 0.000 1.288 271 G CA -0.395 44.458 45.100 -0.411 0.000 1.075 271 G HN 0.058 nan 8.290 nan 0.000 0.480 272 I N 0.000 120.369 120.570 -0.335 0.000 2.984 272 I HA 0.000 4.096 4.170 -0.123 0.000 0.288 272 I CA 0.000 61.183 61.300 -0.194 0.000 1.566 272 I CB 0.000 37.879 38.000 -0.202 0.000 1.214 272 I HN 0.000 nan 8.210 nan 0.000 0.494