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 3h4p_1_L DATA FIRST_RESID 13 DATA SEQUENCE ITVFSPEGRL YQVEYAREAV RRGTTAIGIA CKDGVVLAVD RRITSKLVKI DATA SEQUENCE RSIEKIFQID DHVAAATSGL VADARVLIDR ARLEAQIYRL TYGEEISIEM DATA SEQUENCE LAKKICDIKQ AYTQHGGVRP FGVSLLIAGI DKNEARLFET DPSGALIEYK DATA SEQUENCE ATAIGSGRPV VMELLEKEYR DDITLDEGLE LAITALTKAN EDIKPENVDV DATA SEQUENCE CIITVKDAQF KKIPVEEIKK LIEKVKKKLN EE 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 13 I HA 0.000 nan 4.170 nan 0.000 0.288 13 I C 0.000 176.119 176.117 0.004 0.000 1.063 13 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 13 I CB 0.000 37.994 38.000 -0.011 0.000 1.214 14 T N 1.063 115.625 114.554 0.012 0.000 3.364 14 T HA 0.578 4.928 4.350 -0.000 0.000 0.190 14 T C 0.452 175.192 174.700 0.066 0.000 0.798 14 T CA 1.105 63.228 62.100 0.039 0.000 1.773 14 T CB 0.810 69.704 68.868 0.044 0.000 2.078 14 T HN 0.194 nan 8.240 nan 0.000 0.437 15 V N -1.667 118.298 119.914 0.086 0.000 3.304 15 V HA 0.793 4.913 4.120 -0.000 0.000 0.287 15 V C -2.004 174.196 176.094 0.176 0.000 1.640 15 V CA -1.385 60.974 62.300 0.099 0.000 1.051 15 V CB 2.067 34.002 31.823 0.188 0.000 1.175 15 V HN 0.548 nan 8.190 nan 0.000 0.475 16 F N 0.301 120.188 119.950 -0.106 0.000 2.689 16 F HA 0.557 5.084 4.527 -0.000 0.000 0.314 16 F C -0.037 175.656 175.800 -0.179 0.000 1.061 16 F CA 0.482 58.434 58.000 -0.079 0.000 1.013 16 F CB 1.186 40.147 39.000 -0.065 0.000 1.256 16 F HN 1.295 nan 8.300 nan 0.000 0.480 17 S N 4.121 119.583 115.700 -0.397 0.000 2.606 17 S HA 0.499 4.969 4.470 -0.000 0.000 0.257 17 S C -2.234 172.353 174.600 -0.022 0.000 1.327 17 S CA -0.455 57.644 58.200 -0.169 0.000 0.984 17 S CB 1.109 64.229 63.200 -0.134 0.000 0.941 17 S HN 0.446 nan 8.310 nan 0.000 0.576 18 P HA 0.312 nan 4.420 nan 0.000 0.261 18 P C -1.059 176.276 177.300 0.058 0.000 1.352 18 P CA 0.101 63.227 63.100 0.044 0.000 0.891 18 P CB -0.133 31.597 31.700 0.049 0.000 1.383 19 E N -1.809 118.422 120.200 0.052 0.000 2.332 19 E HA 0.369 4.719 4.350 -0.000 0.000 0.262 19 E C 0.616 177.228 176.600 0.020 0.000 1.088 19 E CA 0.023 56.451 56.400 0.046 0.000 0.650 19 E CB -0.807 28.915 29.700 0.036 0.000 1.086 19 E HN 0.068 nan 8.360 nan 0.000 0.426 20 G N 0.781 109.591 108.800 0.017 0.000 2.611 20 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.208 20 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.208 20 G C 0.621 175.441 174.900 -0.134 0.000 1.201 20 G CA -0.074 45.019 45.100 -0.013 0.000 0.739 20 G HN 0.425 nan 8.290 nan 0.000 0.528 21 R N -0.144 120.262 120.500 -0.156 0.000 2.896 21 R HA 0.769 5.109 4.340 -0.000 0.000 0.258 21 R C -0.079 175.990 176.300 -0.385 0.000 1.240 21 R CA -0.029 55.953 56.100 -0.198 0.000 1.109 21 R CB 0.242 30.466 30.300 -0.127 0.000 1.081 21 R HN 0.351 nan 8.270 nan 0.000 0.562 22 L N 0.666 121.717 121.223 -0.287 0.000 2.436 22 L HA 0.243 4.583 4.340 -0.000 0.000 0.268 22 L C -0.178 176.675 176.870 -0.028 0.000 0.974 22 L CA -0.808 53.854 54.840 -0.297 0.000 0.826 22 L CB 1.275 43.157 42.059 -0.295 0.000 1.291 22 L HN 0.536 nan 8.230 nan 0.000 0.406 23 Y N 1.605 121.839 120.300 -0.111 0.000 2.062 23 Y HA -0.293 4.257 4.550 -0.000 0.000 0.190 23 Y C 2.187 178.199 175.900 0.188 0.000 0.914 23 Y CA 1.653 59.804 58.100 0.084 0.000 0.887 23 Y CB -0.257 38.309 38.460 0.175 0.000 0.893 23 Y HN 0.595 nan 8.280 nan 0.000 0.581 24 Q N -0.103 119.967 119.800 0.451 0.000 2.133 24 Q HA -0.206 4.133 4.340 -0.000 0.000 0.208 24 Q C 2.381 178.510 176.000 0.214 0.000 0.991 24 Q CA 2.231 58.249 55.803 0.358 0.000 0.867 24 Q CB -1.395 27.470 28.738 0.211 0.000 0.911 24 Q HN 0.627 nan 8.270 nan 0.000 0.417 25 V N -0.783 119.200 119.914 0.115 0.000 2.255 25 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 25 V C 1.895 177.995 176.094 0.011 0.000 1.051 25 V CA 2.306 64.637 62.300 0.051 0.000 1.018 25 V CB -0.616 31.220 31.823 0.022 0.000 0.641 25 V HN 0.261 nan 8.190 nan 0.000 0.445 26 E N -0.660 119.496 120.200 -0.073 0.000 2.051 26 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 26 E C 2.105 178.624 176.600 -0.136 0.000 0.991 26 E CA 1.885 58.191 56.400 -0.157 0.000 0.799 26 E CB -0.397 29.132 29.700 -0.284 0.000 0.748 26 E HN 0.815 nan 8.360 nan 0.000 0.449 27 Y N 0.353 120.633 120.300 -0.033 0.000 2.241 27 Y HA -0.251 4.299 4.550 -0.000 0.000 0.286 27 Y C 2.244 178.140 175.900 -0.006 0.000 1.166 27 Y CA 1.137 59.217 58.100 -0.033 0.000 1.203 27 Y CB -0.523 37.909 38.460 -0.047 0.000 0.977 27 Y HN 0.086 nan 8.280 nan 0.000 0.529 28 A N -0.081 122.822 122.820 0.138 0.000 2.016 28 A HA -0.085 4.234 4.320 -0.000 0.000 0.217 28 A C 2.242 179.866 177.584 0.067 0.000 1.162 28 A CA 0.716 52.813 52.037 0.099 0.000 0.662 28 A CB -0.341 18.715 19.000 0.092 0.000 0.812 28 A HN 0.390 nan 8.150 nan 0.000 0.450 29 R N 0.020 120.542 120.500 0.036 0.000 2.073 29 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 29 R C 1.863 178.178 176.300 0.025 0.000 1.134 29 R CA 1.302 57.416 56.100 0.023 0.000 0.952 29 R CB -0.395 29.902 30.300 -0.005 0.000 0.850 29 R HN 0.529 nan 8.270 nan 0.000 0.433 30 E N 0.965 121.178 120.200 0.021 0.000 2.114 30 E HA -0.241 4.109 4.350 -0.000 0.000 0.199 30 E C 2.007 178.628 176.600 0.035 0.000 1.008 30 E CA 1.614 58.029 56.400 0.025 0.000 0.810 30 E CB -0.220 29.506 29.700 0.043 0.000 0.739 30 E HN 0.380 nan 8.360 nan 0.000 0.456 31 A N 0.845 123.696 122.820 0.050 0.000 2.019 31 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 31 A C 2.517 180.127 177.584 0.043 0.000 1.164 31 A CA 1.060 53.127 52.037 0.050 0.000 0.644 31 A CB -0.333 18.705 19.000 0.064 0.000 0.805 31 A HN 0.121 nan 8.150 nan 0.000 0.449 32 V N -0.459 119.480 119.914 0.042 0.000 2.346 32 V HA -0.138 3.982 4.120 -0.000 0.000 0.244 32 V C 2.522 178.629 176.094 0.022 0.000 1.037 32 V CA 1.817 64.138 62.300 0.036 0.000 1.029 32 V CB -0.603 31.244 31.823 0.040 0.000 0.663 32 V HN 0.629 nan 8.190 nan 0.000 0.454 33 R N -0.202 120.308 120.500 0.017 0.000 2.261 33 R HA -0.187 4.153 4.340 -0.000 0.000 0.236 33 R C 2.301 178.605 176.300 0.007 0.000 1.141 33 R CA 1.561 57.666 56.100 0.007 0.000 1.001 33 R CB -0.122 30.179 30.300 0.003 0.000 0.866 33 R HN 0.367 nan 8.270 nan 0.000 0.468 34 R N -0.627 119.881 120.500 0.013 0.000 2.254 34 R HA 0.073 4.413 4.340 -0.000 0.000 0.195 34 R C 0.855 177.162 176.300 0.011 0.000 0.957 34 R CA 0.489 56.596 56.100 0.012 0.000 1.024 34 R CB 0.275 30.585 30.300 0.017 0.000 0.952 34 R HN 0.188 nan 8.270 nan 0.000 0.484 35 G N -0.405 108.403 108.800 0.013 0.000 2.508 35 G HA2 0.056 4.015 3.960 -0.000 0.000 0.278 35 G HA3 0.056 4.015 3.960 -0.000 0.000 0.278 35 G C -0.490 174.412 174.900 0.003 0.000 1.389 35 G CA -0.116 44.990 45.100 0.012 0.000 1.050 35 G HN 0.290 nan 8.290 nan 0.000 0.522 36 T N -2.423 112.131 114.554 -0.001 0.000 2.940 36 T HA 0.351 4.701 4.350 -0.000 0.000 0.309 36 T C 0.607 175.298 174.700 -0.014 0.000 1.056 36 T CA 0.388 62.482 62.100 -0.010 0.000 1.137 36 T CB 0.893 69.751 68.868 -0.016 0.000 0.976 36 T HN 0.669 nan 8.240 nan 0.000 0.547 37 T N 1.110 115.652 114.554 -0.020 0.000 2.910 37 T HA 0.582 4.932 4.350 -0.000 0.000 0.293 37 T C -0.318 174.362 174.700 -0.033 0.000 1.015 37 T CA -0.158 61.927 62.100 -0.026 0.000 1.094 37 T CB 0.113 68.964 68.868 -0.028 0.000 0.968 37 T HN 1.292 nan 8.240 nan 0.000 0.521 38 A N 4.237 127.034 122.820 -0.038 0.000 2.547 38 A HA 0.738 5.057 4.320 -0.000 0.000 0.297 38 A C -1.209 176.343 177.584 -0.053 0.000 1.056 38 A CA -0.781 51.230 52.037 -0.043 0.000 0.688 38 A CB 1.238 20.215 19.000 -0.038 0.000 1.282 38 A HN 0.850 nan 8.150 nan 0.000 0.400 39 I N 1.084 121.622 120.570 -0.055 0.000 2.608 39 I HA 0.675 4.844 4.170 -0.000 0.000 0.295 39 I C 0.408 176.489 176.117 -0.059 0.000 1.049 39 I CA -0.699 60.559 61.300 -0.069 0.000 1.063 39 I CB 2.659 40.619 38.000 -0.066 0.000 1.248 39 I HN 0.828 nan 8.210 nan 0.000 0.424 40 G N 6.147 114.904 108.800 -0.072 0.000 2.617 40 G HA2 0.812 4.772 3.960 -0.000 0.000 0.306 40 G HA3 0.812 4.772 3.960 -0.000 0.000 0.306 40 G C -1.266 173.590 174.900 -0.073 0.000 1.360 40 G CA -0.386 44.681 45.100 -0.055 0.000 0.983 40 G HN 0.447 nan 8.290 nan 0.000 0.496 41 I N 1.460 122.002 120.570 -0.046 0.000 2.533 41 I HA 0.543 4.713 4.170 -0.000 0.000 0.290 41 I C 0.697 176.814 176.117 0.001 0.000 1.056 41 I CA -0.925 60.355 61.300 -0.034 0.000 1.057 41 I CB 2.136 40.150 38.000 0.023 0.000 1.240 41 I HN 0.645 nan 8.210 nan 0.000 0.423 42 A N 4.325 127.148 122.820 0.005 0.000 2.599 42 A HA 0.811 5.131 4.320 -0.000 0.000 0.257 42 A C 0.530 178.191 177.584 0.128 0.000 1.641 42 A CA 0.598 52.657 52.037 0.037 0.000 0.842 42 A CB 0.169 19.171 19.000 0.004 0.000 1.599 42 A HN 1.143 nan 8.150 nan 0.000 0.585 43 C N -4.348 115.021 119.300 0.115 0.000 2.869 43 C HA 0.455 4.915 4.460 -0.000 0.000 0.270 43 C C 0.491 175.505 174.990 0.040 0.000 5.246 43 C CA 0.262 59.335 59.018 0.091 0.000 1.281 43 C CB 0.105 27.874 27.740 0.049 0.000 5.452 43 C HN 0.955 nan 8.230 nan 0.000 0.409 44 K N 0.100 120.509 120.400 0.016 0.000 2.524 44 K HA 0.130 4.449 4.320 -0.000 0.000 0.181 44 K C -0.504 176.098 176.600 0.004 0.000 1.665 44 K CA 0.759 57.050 56.287 0.007 0.000 1.037 44 K CB 0.223 32.720 32.500 -0.005 0.000 1.476 44 K HN 0.625 nan 8.250 nan 0.000 0.583 45 D N 0.082 120.484 120.400 0.003 0.000 2.469 45 D HA 0.262 4.902 4.640 -0.000 0.000 0.213 45 D C 0.779 177.082 176.300 0.005 0.000 1.135 45 D CA 0.831 54.832 54.000 0.001 0.000 0.834 45 D CB 1.603 42.400 40.800 -0.005 0.000 1.009 45 D HN 0.408 nan 8.370 nan 0.000 0.507 46 G N -0.434 108.371 108.800 0.008 0.000 2.295 46 G HA2 0.261 4.220 3.960 -0.000 0.000 0.155 46 G HA3 0.261 4.220 3.960 -0.000 0.000 0.155 46 G C -1.741 173.164 174.900 0.007 0.000 1.307 46 G CA -0.064 45.042 45.100 0.010 0.000 1.140 46 G HN 0.446 nan 8.290 nan 0.000 0.470 47 V N -0.920 118.995 119.914 0.001 0.000 2.971 47 V HA 0.607 4.726 4.120 -0.000 0.000 0.281 47 V C -1.446 174.641 176.094 -0.012 0.000 1.470 47 V CA -0.150 62.149 62.300 -0.002 0.000 0.966 47 V CB 1.599 33.417 31.823 -0.008 0.000 1.156 47 V HN 1.497 nan 8.190 nan 0.000 0.441 48 V N 6.353 126.258 119.914 -0.015 0.000 2.925 48 V HA 0.703 4.823 4.120 -0.000 0.000 0.311 48 V C -0.970 175.108 176.094 -0.027 0.000 1.104 48 V CA -0.718 61.564 62.300 -0.030 0.000 0.954 48 V CB 1.900 33.697 31.823 -0.043 0.000 1.022 48 V HN 0.774 nan 8.190 nan 0.000 0.427 49 L N 2.531 123.735 121.223 -0.032 0.000 2.333 49 L HA 1.017 5.357 4.340 -0.000 0.000 0.269 49 L C 0.029 176.875 176.870 -0.039 0.000 1.010 49 L CA -0.091 54.733 54.840 -0.027 0.000 0.818 49 L CB 1.874 43.931 42.059 -0.004 0.000 1.306 49 L HN 0.978 nan 8.230 nan 0.000 0.430 50 A N 1.840 124.636 122.820 -0.040 0.000 2.605 50 A HA 0.871 5.190 4.320 -0.000 0.000 0.294 50 A C -1.909 175.647 177.584 -0.046 0.000 1.062 50 A CA -0.539 51.472 52.037 -0.044 0.000 0.682 50 A CB 1.610 20.585 19.000 -0.042 0.000 1.278 50 A HN 0.425 nan 8.150 nan 0.000 0.410 51 V N 0.310 120.195 119.914 -0.048 0.000 3.012 51 V HA 0.537 4.657 4.120 -0.000 0.000 0.307 51 V C -1.254 174.814 176.094 -0.043 0.000 1.166 51 V CA -0.593 61.677 62.300 -0.050 0.000 0.974 51 V CB 2.232 34.016 31.823 -0.065 0.000 1.040 51 V HN 0.945 nan 8.190 nan 0.000 0.428 52 D N 2.362 122.739 120.400 -0.038 0.000 2.557 52 D HA 0.316 4.956 4.640 -0.000 0.000 0.236 52 D C 0.429 176.712 176.300 -0.029 0.000 1.154 52 D CA -0.456 53.526 54.000 -0.031 0.000 0.985 52 D CB 0.219 41.003 40.800 -0.027 0.000 1.010 52 D HN 0.444 nan 8.370 nan 0.000 0.516 53 R N 1.365 121.847 120.500 -0.031 0.000 2.638 53 R HA 0.130 4.469 4.340 -0.000 0.000 0.268 53 R C 0.684 176.973 176.300 -0.019 0.000 1.006 53 R CA 0.258 56.342 56.100 -0.026 0.000 1.088 53 R CB 0.615 30.899 30.300 -0.027 0.000 0.950 53 R HN 0.228 nan 8.270 nan 0.000 0.419 54 R N 3.043 123.534 120.500 -0.014 0.000 3.135 54 R HA 0.208 4.547 4.340 -0.000 0.000 0.343 54 R C -0.441 175.855 176.300 -0.008 0.000 1.227 54 R CA -0.242 55.851 56.100 -0.011 0.000 1.227 54 R CB 0.111 30.406 30.300 -0.009 0.000 1.436 54 R HN 0.558 nan 8.270 nan 0.000 0.595 55 I N 2.172 122.738 120.570 -0.008 0.000 2.705 55 I HA -0.095 4.074 4.170 -0.000 0.000 0.291 55 I C 1.787 177.901 176.117 -0.004 0.000 1.146 55 I CA 0.024 61.321 61.300 -0.005 0.000 1.383 55 I CB 0.315 38.312 38.000 -0.006 0.000 1.454 55 I HN 0.439 nan 8.210 nan 0.000 0.581 56 T N 1.649 116.201 114.554 -0.003 0.000 2.577 56 T HA -0.121 4.229 4.350 -0.000 0.000 0.241 56 T C 1.171 175.870 174.700 -0.001 0.000 1.163 56 T CA 0.551 62.650 62.100 -0.002 0.000 1.401 56 T CB -0.300 68.567 68.868 -0.001 0.000 0.956 56 T HN 0.516 nan 8.240 nan 0.000 0.397 57 S N 2.002 117.702 115.700 -0.000 0.000 2.558 57 S HA 0.059 4.529 4.470 -0.000 0.000 0.291 57 S C 0.437 175.037 174.600 0.000 0.000 1.306 57 S CA -0.481 57.719 58.200 0.000 0.000 1.056 57 S CB 0.223 63.424 63.200 0.001 0.000 0.836 57 S HN 0.642 nan 8.310 nan 0.000 0.504 58 K N 4.019 124.419 120.400 -0.000 0.000 2.500 58 K HA 0.319 4.638 4.320 -0.000 0.000 0.206 58 K C 0.366 176.966 176.600 0.001 0.000 1.034 58 K CA 0.139 56.426 56.287 -0.000 0.000 1.179 58 K CB -0.026 32.473 32.500 -0.001 0.000 0.884 58 K HN 0.381 nan 8.250 nan 0.000 0.493 59 L N 0.419 121.644 121.223 0.002 0.000 2.558 59 L HA 0.097 4.436 4.340 -0.000 0.000 0.225 59 L C -0.144 176.728 176.870 0.004 0.000 1.128 59 L CA 0.289 55.130 54.840 0.003 0.000 0.868 59 L CB 0.301 42.361 42.059 0.003 0.000 1.006 59 L HN 0.026 nan 8.230 nan 0.000 0.454 60 V N -0.423 119.493 119.914 0.003 0.000 2.328 60 V HA 0.214 4.334 4.120 -0.000 0.000 0.278 60 V C 0.583 176.680 176.094 0.005 0.000 1.021 60 V CA -1.438 60.865 62.300 0.005 0.000 0.838 60 V CB 0.833 32.659 31.823 0.005 0.000 0.999 60 V HN 0.120 nan 8.190 nan 0.000 0.447 61 K N 3.547 123.951 120.400 0.006 0.000 2.441 61 K HA 0.003 4.323 4.320 -0.000 0.000 0.273 61 K C 0.933 177.536 176.600 0.006 0.000 1.090 61 K CA 0.207 56.498 56.287 0.006 0.000 1.158 61 K CB 0.278 32.783 32.500 0.009 0.000 0.847 61 K HN 0.696 nan 8.250 nan 0.000 0.483 62 I N 4.412 124.984 120.570 0.003 0.000 2.756 62 I HA -0.234 3.936 4.170 -0.000 0.000 0.262 62 I C 1.918 178.035 176.117 0.002 0.000 1.225 62 I CA 0.328 61.628 61.300 0.000 0.000 1.472 62 I CB -0.223 37.775 38.000 -0.003 0.000 1.094 62 I HN 0.537 nan 8.210 nan 0.000 0.454 63 R N 0.880 121.384 120.500 0.007 0.000 2.081 63 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 63 R C 2.518 178.828 176.300 0.018 0.000 1.131 63 R CA 1.746 57.854 56.100 0.012 0.000 0.960 63 R CB -1.482 28.828 30.300 0.017 0.000 0.856 63 R HN 0.498 nan 8.270 nan 0.000 0.436 64 S N 1.016 116.727 115.700 0.019 0.000 2.402 64 S HA -0.072 4.397 4.470 -0.000 0.000 0.229 64 S C 1.323 175.940 174.600 0.029 0.000 1.021 64 S CA 0.237 58.454 58.200 0.028 0.000 0.974 64 S CB -0.443 62.771 63.200 0.023 0.000 0.800 64 S HN 0.373 nan 8.310 nan 0.000 0.484 65 I N 2.323 122.901 120.570 0.013 0.000 2.577 65 I HA 0.130 4.300 4.170 -0.000 0.000 0.299 65 I C -0.404 175.701 176.117 -0.019 0.000 1.157 65 I CA 0.010 61.312 61.300 0.003 0.000 1.418 65 I CB -0.083 37.912 38.000 -0.008 0.000 1.467 65 I HN 0.278 nan 8.210 nan 0.000 0.624 66 E N 6.404 126.602 120.200 -0.002 0.000 2.130 66 E HA 0.097 4.447 4.350 -0.000 0.000 0.284 66 E C 0.074 176.499 176.600 -0.291 0.000 1.018 66 E CA -0.254 56.093 56.400 -0.088 0.000 0.817 66 E CB 1.257 31.046 29.700 0.150 0.000 1.078 66 E HN 0.439 nan 8.360 nan 0.000 0.396 67 K N 2.659 122.827 120.400 -0.386 0.000 2.450 67 K HA 0.176 4.496 4.320 -0.000 0.000 0.206 67 K C -0.320 175.992 176.600 -0.479 0.000 1.148 67 K CA 0.112 56.181 56.287 -0.362 0.000 1.014 67 K CB 0.723 33.121 32.500 -0.170 0.000 0.966 67 K HN 0.432 nan 8.250 nan 0.000 0.566 68 I N -0.551 119.685 120.570 -0.556 0.000 2.545 68 I HA 0.525 4.694 4.170 -0.000 0.000 0.292 68 I C -1.020 174.769 176.117 -0.546 0.000 1.040 68 I CA -0.938 60.107 61.300 -0.425 0.000 1.068 68 I CB 0.898 38.823 38.000 -0.125 0.000 1.251 68 I HN -0.253 nan 8.210 nan 0.000 0.424 69 F N 2.876 122.839 119.950 0.022 0.000 2.532 69 F HA 0.545 5.072 4.527 -0.000 0.000 0.321 69 F C 0.556 176.317 175.800 -0.066 0.000 1.089 69 F CA -0.677 57.310 58.000 -0.022 0.000 0.926 69 F CB 1.722 40.699 39.000 -0.038 0.000 1.168 69 F HN 0.570 nan 8.300 nan 0.000 0.459 70 Q N 2.101 121.919 119.800 0.030 0.000 2.235 70 Q HA 0.420 4.760 4.340 -0.000 0.000 0.250 70 Q C -0.194 175.743 176.000 -0.106 0.000 0.909 70 Q CA -0.270 55.406 55.803 -0.212 0.000 0.910 70 Q CB 1.061 29.430 28.738 -0.616 0.000 1.223 70 Q HN 0.657 nan 8.270 nan 0.000 0.432 71 I N 1.120 121.626 120.570 -0.107 0.000 4.312 71 I HA 0.319 4.489 4.170 -0.000 0.000 0.324 71 I C -0.236 175.848 176.117 -0.054 0.000 1.298 71 I CA 0.449 61.709 61.300 -0.068 0.000 1.231 71 I CB 0.397 38.367 38.000 -0.049 0.000 1.152 71 I HN 0.598 nan 8.210 nan 0.000 0.421 72 D N -0.313 120.049 120.400 -0.063 0.000 2.728 72 D HA 0.093 4.733 4.640 -0.000 0.000 0.249 72 D C -0.211 176.137 176.300 0.080 0.000 1.225 72 D CA -0.306 53.719 54.000 0.041 0.000 0.748 72 D CB 1.326 42.227 40.800 0.169 0.000 1.326 72 D HN -0.213 nan 8.370 nan 0.000 0.426 73 D N -0.556 119.923 120.400 0.132 0.000 2.311 73 D HA -0.228 4.412 4.640 -0.000 0.000 0.204 73 D C 1.288 177.716 176.300 0.212 0.000 1.000 73 D CA 1.731 55.802 54.000 0.119 0.000 0.910 73 D CB 0.037 40.887 40.800 0.083 0.000 0.900 73 D HN 0.459 nan 8.370 nan 0.000 0.463 74 H N -2.844 116.241 119.070 0.025 0.000 3.540 74 H HA 0.383 4.939 4.556 -0.000 0.000 0.259 74 H C -0.494 174.874 175.328 0.065 0.000 1.197 74 H CA -0.088 55.995 56.048 0.058 0.000 1.136 74 H CB -0.075 29.712 29.762 0.041 0.000 1.605 74 H HN -0.050 nan 8.280 nan 0.000 0.657 75 V N 1.231 120.933 119.914 -0.354 0.000 2.733 75 V HA 0.763 4.883 4.120 -0.000 0.000 0.306 75 V C -0.517 175.498 176.094 -0.131 0.000 1.084 75 V CA -0.277 61.835 62.300 -0.313 0.000 0.905 75 V CB 1.506 33.008 31.823 -0.534 0.000 1.010 75 V HN 0.726 nan 8.190 nan 0.000 0.424 76 A N 3.343 126.151 122.820 -0.019 0.000 2.515 76 A HA 1.080 5.400 4.320 -0.000 0.000 0.296 76 A C -0.703 176.920 177.584 0.064 0.000 1.094 76 A CA -0.210 51.839 52.037 0.019 0.000 0.718 76 A CB 2.173 21.216 19.000 0.071 0.000 1.307 76 A HN 1.815 nan 8.150 nan 0.000 0.408 77 A N -0.271 122.600 122.820 0.085 0.000 2.515 77 A HA 0.873 5.193 4.320 -0.000 0.000 0.298 77 A C -0.450 177.192 177.584 0.095 0.000 1.059 77 A CA 0.080 52.172 52.037 0.092 0.000 0.698 77 A CB 1.369 20.422 19.000 0.087 0.000 1.289 77 A HN 2.441 nan 8.150 nan 0.000 0.404 78 A N 1.195 124.045 122.820 0.049 0.000 2.318 78 A HA 0.799 5.119 4.320 -0.000 0.000 0.324 78 A C 0.361 177.950 177.584 0.008 0.000 1.170 78 A CA 0.108 52.133 52.037 -0.020 0.000 0.810 78 A CB 0.482 19.461 19.000 -0.035 0.000 1.198 78 A HN 1.713 nan 8.150 nan 0.000 0.484 79 T N -0.549 113.994 114.554 -0.018 0.000 2.899 79 T HA 0.690 5.040 4.350 -0.000 0.000 0.284 79 T C 0.115 174.823 174.700 0.012 0.000 1.004 79 T CA -0.339 61.784 62.100 0.039 0.000 1.043 79 T CB 1.331 70.257 68.868 0.097 0.000 1.013 79 T HN 1.233 nan 8.240 nan 0.000 0.518 80 S N 0.188 115.907 115.700 0.032 0.000 2.563 80 S HA 0.682 5.152 4.470 -0.000 0.000 0.279 80 S C -0.175 174.448 174.600 0.038 0.000 1.155 80 S CA 0.363 58.577 58.200 0.023 0.000 0.928 80 S CB 0.608 63.815 63.200 0.011 0.000 1.107 80 S HN 1.984 nan 8.310 nan 0.000 0.462 81 G N 2.696 111.517 108.800 0.035 0.000 2.280 81 G HA2 0.097 4.057 3.960 -0.000 0.000 0.277 81 G HA3 0.097 4.057 3.960 -0.000 0.000 0.277 81 G C -1.358 173.569 174.900 0.045 0.000 1.288 81 G CA -0.428 44.699 45.100 0.046 0.000 1.075 81 G HN 1.388 nan 8.290 nan 0.000 0.480 82 L N -0.440 120.815 121.223 0.053 0.000 2.395 82 L HA 0.645 4.985 4.340 -0.000 0.000 0.269 82 L C 1.543 178.443 176.870 0.049 0.000 1.133 82 L CA -0.508 54.361 54.840 0.048 0.000 0.812 82 L CB 0.492 42.582 42.059 0.053 0.000 1.125 82 L HN 0.557 nan 8.230 nan 0.000 0.452 83 V N 2.116 122.058 119.914 0.046 0.000 3.461 83 V HA -0.041 4.079 4.120 -0.000 0.000 0.267 83 V C 2.442 178.558 176.094 0.036 0.000 1.186 83 V CA 1.344 63.678 62.300 0.056 0.000 1.154 83 V CB 0.249 32.112 31.823 0.066 0.000 0.802 83 V HN 1.041 nan 8.190 nan 0.000 0.474 84 A N 0.409 123.246 122.820 0.028 0.000 1.858 84 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 84 A C 1.709 179.283 177.584 -0.017 0.000 1.190 84 A CA 2.126 54.172 52.037 0.014 0.000 0.617 84 A CB -0.420 18.599 19.000 0.031 0.000 0.827 84 A HN 0.546 nan 8.150 nan 0.000 0.443 85 D N -0.552 119.840 120.400 -0.013 0.000 2.328 85 D HA 0.391 5.031 4.640 -0.000 0.000 0.221 85 D C 1.501 177.722 176.300 -0.131 0.000 1.072 85 D CA 0.758 54.699 54.000 -0.097 0.000 0.850 85 D CB 0.163 40.960 40.800 -0.004 0.000 0.922 85 D HN 0.424 nan 8.370 nan 0.000 0.516 86 A N 0.777 123.572 122.820 -0.043 0.000 1.844 86 A HA -0.032 4.288 4.320 -0.000 0.000 0.212 86 A C 2.139 179.684 177.584 -0.066 0.000 1.221 86 A CA 0.493 52.538 52.037 0.015 0.000 0.607 86 A CB -0.147 18.933 19.000 0.134 0.000 0.878 86 A HN 0.011 nan 8.150 nan 0.000 0.451 87 R N -0.011 120.436 120.500 -0.089 0.000 2.096 87 R HA -0.170 4.170 4.340 -0.000 0.000 0.240 87 R C 2.178 178.321 176.300 -0.261 0.000 1.139 87 R CA 1.981 57.933 56.100 -0.246 0.000 0.952 87 R CB -0.939 29.265 30.300 -0.159 0.000 0.854 87 R HN 0.573 nan 8.270 nan 0.000 0.436 88 V N -0.574 119.211 119.914 -0.214 0.000 2.252 88 V HA -0.242 3.877 4.120 -0.000 0.000 0.249 88 V C 2.065 177.975 176.094 -0.306 0.000 1.056 88 V CA 1.816 63.970 62.300 -0.243 0.000 1.022 88 V CB -0.799 30.876 31.823 -0.246 0.000 0.641 88 V HN 0.126 nan 8.190 nan 0.000 0.445 89 L N 0.310 121.309 121.223 -0.373 0.000 2.362 89 L HA 0.016 4.356 4.340 -0.000 0.000 0.219 89 L C 2.225 178.956 176.870 -0.232 0.000 1.134 89 L CA 2.152 56.776 54.840 -0.361 0.000 0.807 89 L CB -0.695 41.135 42.059 -0.383 0.000 0.927 89 L HN 0.697 nan 8.230 nan 0.000 0.447 90 I N -3.228 117.193 120.570 -0.247 0.000 2.364 90 I HA 0.020 4.190 4.170 -0.000 0.000 0.241 90 I C 1.205 177.184 176.117 -0.229 0.000 1.082 90 I CA 1.005 62.159 61.300 -0.244 0.000 1.401 90 I CB -0.680 37.091 38.000 -0.381 0.000 1.126 90 I HN -0.121 nan 8.210 nan 0.000 0.429 91 D N 0.970 121.214 120.400 -0.261 0.000 2.423 91 D HA -0.084 4.556 4.640 -0.000 0.000 0.263 91 D C 1.469 177.686 176.300 -0.138 0.000 1.255 91 D CA 0.633 54.519 54.000 -0.190 0.000 0.965 91 D CB -0.166 40.525 40.800 -0.180 0.000 0.933 91 D HN 0.492 nan 8.370 nan 0.000 0.507 92 R N -1.015 119.403 120.500 -0.135 0.000 2.709 92 R HA 0.253 4.593 4.340 -0.000 0.000 0.200 92 R C 1.327 177.576 176.300 -0.084 0.000 0.974 92 R CA 0.740 56.778 56.100 -0.105 0.000 1.416 92 R CB -0.300 29.921 30.300 -0.132 0.000 1.709 92 R HN -0.092 nan 8.270 nan 0.000 0.546 93 A N 1.080 123.842 122.820 -0.096 0.000 1.903 93 A HA 0.133 4.453 4.320 -0.000 0.000 0.213 93 A C 1.897 179.447 177.584 -0.056 0.000 1.185 93 A CA 0.925 52.921 52.037 -0.068 0.000 0.628 93 A CB -0.350 18.610 19.000 -0.067 0.000 0.830 93 A HN 0.262 nan 8.150 nan 0.000 0.446 94 R N -1.052 119.403 120.500 -0.075 0.000 2.139 94 R HA -0.149 4.191 4.340 -0.000 0.000 0.243 94 R C 1.855 178.133 176.300 -0.037 0.000 1.145 94 R CA 1.393 57.456 56.100 -0.062 0.000 0.976 94 R CB -0.443 29.803 30.300 -0.091 0.000 0.866 94 R HN 0.413 nan 8.270 nan 0.000 0.449 95 L N 0.501 121.701 121.223 -0.039 0.000 1.993 95 L HA -0.107 4.233 4.340 -0.000 0.000 0.206 95 L C 2.100 178.976 176.870 0.010 0.000 1.074 95 L CA 1.719 56.550 54.840 -0.015 0.000 0.746 95 L CB -0.546 41.500 42.059 -0.022 0.000 0.896 95 L HN -0.014 nan 8.230 nan 0.000 0.435 96 E N -0.818 119.385 120.200 0.006 0.000 2.396 96 E HA -0.160 4.190 4.350 -0.000 0.000 0.200 96 E C 1.933 178.564 176.600 0.051 0.000 1.023 96 E CA 0.922 57.342 56.400 0.033 0.000 0.857 96 E CB -0.020 29.691 29.700 0.018 0.000 0.775 96 E HN 0.476 nan 8.360 nan 0.000 0.525 97 A N -0.378 122.458 122.820 0.026 0.000 2.021 97 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 97 A C 1.844 179.474 177.584 0.077 0.000 1.163 97 A CA 0.583 52.638 52.037 0.029 0.000 0.676 97 A CB 0.089 19.089 19.000 0.001 0.000 0.818 97 A HN 0.110 nan 8.150 nan 0.000 0.453 98 Q N -0.819 119.023 119.800 0.071 0.000 2.392 98 Q HA 0.260 4.600 4.340 -0.000 0.000 0.219 98 Q C 1.851 177.912 176.000 0.102 0.000 0.895 98 Q CA 0.206 56.057 55.803 0.080 0.000 0.929 98 Q CB 0.005 28.769 28.738 0.043 0.000 1.077 98 Q HN 0.706 nan 8.270 nan 0.000 0.532 99 I N 0.223 120.855 120.570 0.104 0.000 2.099 99 I HA -0.345 3.825 4.170 -0.000 0.000 0.239 99 I C 2.278 178.497 176.117 0.169 0.000 1.066 99 I CA 1.543 62.906 61.300 0.106 0.000 1.324 99 I CB -0.335 37.721 38.000 0.093 0.000 1.037 99 I HN 0.174 nan 8.210 nan 0.000 0.401 100 Y N 1.406 121.758 120.300 0.087 0.000 2.151 100 Y HA -0.303 4.247 4.550 -0.000 0.000 0.284 100 Y C 2.620 178.626 175.900 0.177 0.000 1.166 100 Y CA 1.552 59.747 58.100 0.159 0.000 1.163 100 Y CB -0.158 38.368 38.460 0.109 0.000 0.974 100 Y HN -0.001 nan 8.280 nan 0.000 0.511 101 R N 0.625 121.367 120.500 0.404 0.000 2.357 101 R HA -0.099 4.241 4.340 -0.000 0.000 0.202 101 R C 1.795 178.178 176.300 0.138 0.000 1.047 101 R CA 1.008 57.272 56.100 0.274 0.000 1.034 101 R CB -0.258 30.150 30.300 0.181 0.000 0.875 101 R HN 0.614 nan 8.270 nan 0.000 0.473 102 L N -0.865 120.416 121.223 0.097 0.000 2.500 102 L HA 0.124 4.464 4.340 -0.000 0.000 0.219 102 L C 1.108 177.959 176.870 -0.033 0.000 1.057 102 L CA 0.692 55.550 54.840 0.030 0.000 0.854 102 L CB 0.522 42.595 42.059 0.023 0.000 1.078 102 L HN 0.023 nan 8.230 nan 0.000 0.480 103 T N -3.497 111.012 114.554 -0.075 0.000 3.287 103 T HA 0.254 4.604 4.350 -0.000 0.000 0.253 103 T C 0.192 174.573 174.700 -0.531 0.000 0.975 103 T CA -0.091 61.854 62.100 -0.258 0.000 0.912 103 T CB -0.109 68.595 68.868 -0.274 0.000 1.071 103 T HN 0.463 nan 8.240 nan 0.000 0.578 104 Y N -0.396 119.789 120.300 -0.193 0.000 3.032 104 Y HA 0.457 5.006 4.550 -0.000 0.000 0.232 104 Y C 2.018 177.867 175.900 -0.085 0.000 1.107 104 Y CA 0.062 58.046 58.100 -0.194 0.000 1.355 104 Y CB 0.138 38.373 38.460 -0.374 0.000 1.413 104 Y HN 0.318 nan 8.280 nan 0.000 0.447 105 G N 0.410 109.294 108.800 0.140 0.000 2.278 105 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.210 105 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.210 105 G C -0.032 174.940 174.900 0.120 0.000 1.000 105 G CA -0.084 45.076 45.100 0.101 0.000 0.635 105 G HN 0.239 nan 8.290 nan 0.000 0.495 106 E N 1.542 121.849 120.200 0.178 0.000 2.360 106 E HA 0.289 4.639 4.350 -0.000 0.000 0.269 106 E C 0.042 176.740 176.600 0.164 0.000 1.022 106 E CA -0.215 56.285 56.400 0.168 0.000 0.887 106 E CB 0.641 30.466 29.700 0.207 0.000 0.990 106 E HN 0.452 nan 8.360 nan 0.000 0.426 107 E N 2.521 122.728 120.200 0.011 0.000 2.498 107 E HA -0.067 4.283 4.350 -0.000 0.000 0.252 107 E C 0.217 176.803 176.600 -0.023 0.000 1.025 107 E CA 0.055 56.387 56.400 -0.113 0.000 0.938 107 E CB 0.355 29.780 29.700 -0.460 0.000 0.947 107 E HN 0.425 nan 8.360 nan 0.000 0.478 108 I N 3.083 123.649 120.570 -0.006 0.000 2.821 108 I HA -0.113 4.057 4.170 -0.000 0.000 0.294 108 I C 0.512 176.506 176.117 -0.206 0.000 1.210 108 I CA 0.373 61.457 61.300 -0.360 0.000 1.430 108 I CB 0.565 38.312 38.000 -0.422 0.000 1.356 108 I HN 0.365 nan 8.210 nan 0.000 0.563 109 S N 5.947 121.440 115.700 -0.345 0.000 2.558 109 S HA 0.064 4.534 4.470 -0.000 0.000 0.291 109 S C 1.137 175.659 174.600 -0.130 0.000 1.306 109 S CA -0.190 57.919 58.200 -0.151 0.000 1.056 109 S CB 0.439 63.545 63.200 -0.156 0.000 0.836 109 S HN 0.599 nan 8.310 nan 0.000 0.504 110 I N 3.367 123.922 120.570 -0.025 0.000 2.333 110 I HA -0.035 4.135 4.170 -0.000 0.000 0.246 110 I C 2.500 178.573 176.117 -0.072 0.000 1.106 110 I CA 0.833 62.131 61.300 -0.002 0.000 1.411 110 I CB -0.451 37.626 38.000 0.128 0.000 1.082 110 I HN 0.770 nan 8.210 nan 0.000 0.420 111 E N 1.198 121.356 120.200 -0.069 0.000 2.209 111 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 111 E C 2.196 178.605 176.600 -0.317 0.000 0.993 111 E CA 1.294 57.493 56.400 -0.334 0.000 0.819 111 E CB 0.195 29.822 29.700 -0.123 0.000 0.745 111 E HN 0.311 nan 8.360 nan 0.000 0.477 112 M N 0.153 119.630 119.600 -0.205 0.000 2.171 112 M HA -0.055 4.425 4.480 -0.000 0.000 0.260 112 M C 2.397 178.592 176.300 -0.174 0.000 1.087 112 M CA 0.669 55.862 55.300 -0.178 0.000 1.154 112 M CB -1.414 31.075 32.600 -0.184 0.000 1.331 112 M HN 0.217 nan 8.290 nan 0.000 0.431 113 L N 1.168 122.278 121.223 -0.189 0.000 2.021 113 L HA -0.186 4.154 4.340 -0.000 0.000 0.215 113 L C 2.396 179.193 176.870 -0.122 0.000 1.074 113 L CA 2.400 57.156 54.840 -0.141 0.000 0.760 113 L CB -1.171 40.812 42.059 -0.127 0.000 0.889 113 L HN 0.266 nan 8.230 nan 0.000 0.433 114 A N -0.260 122.457 122.820 -0.172 0.000 1.837 114 A HA -0.289 4.031 4.320 -0.000 0.000 0.216 114 A C 2.191 179.677 177.584 -0.164 0.000 1.210 114 A CA 2.204 54.122 52.037 -0.198 0.000 0.632 114 A CB -0.878 17.862 19.000 -0.433 0.000 0.843 114 A HN 0.511 nan 8.150 nan 0.000 0.448 115 K N -0.716 119.560 120.400 -0.207 0.000 2.588 115 K HA -0.200 4.120 4.320 -0.000 0.000 0.196 115 K C 1.685 178.240 176.600 -0.074 0.000 1.044 115 K CA 1.468 57.671 56.287 -0.139 0.000 0.934 115 K CB -0.085 32.331 32.500 -0.139 0.000 0.773 115 K HN 0.407 nan 8.250 nan 0.000 0.489 116 K N 1.294 121.654 120.400 -0.066 0.000 2.157 116 K HA -0.003 4.316 4.320 -0.000 0.000 0.207 116 K C 1.618 178.210 176.600 -0.013 0.000 1.030 116 K CA 0.412 56.683 56.287 -0.027 0.000 0.965 116 K CB 0.006 32.493 32.500 -0.022 0.000 0.877 116 K HN 0.049 nan 8.250 nan 0.000 0.460 117 I N 0.028 120.585 120.570 -0.022 0.000 3.334 117 I HA -0.034 4.136 4.170 -0.000 0.000 0.282 117 I C 1.176 177.305 176.117 0.020 0.000 1.313 117 I CA 0.894 62.190 61.300 -0.006 0.000 1.396 117 I CB -1.672 36.312 38.000 -0.027 0.000 1.054 117 I HN 0.189 nan 8.210 nan 0.000 0.495 118 C N 0.687 119.989 119.300 0.003 0.000 2.865 118 C HA 0.157 4.617 4.460 -0.000 0.000 0.280 118 C C 2.087 177.091 174.990 0.022 0.000 1.255 118 C CA 0.139 59.166 59.018 0.016 0.000 1.705 118 C CB -0.478 27.252 27.740 -0.017 0.000 2.080 118 C HN 0.466 nan 8.230 nan 0.000 0.591 119 D N 1.082 121.491 120.400 0.015 0.000 2.110 119 D HA 0.003 4.642 4.640 -0.000 0.000 0.202 119 D C 1.974 178.300 176.300 0.043 0.000 0.975 119 D CA 1.161 55.176 54.000 0.025 0.000 0.839 119 D CB -0.303 40.507 40.800 0.017 0.000 0.996 119 D HN 0.430 nan 8.370 nan 0.000 0.464 120 I N 0.923 121.523 120.570 0.049 0.000 2.087 120 I HA -0.344 3.826 4.170 -0.000 0.000 0.240 120 I C 2.410 178.575 176.117 0.080 0.000 1.054 120 I CA 1.325 62.668 61.300 0.071 0.000 1.311 120 I CB -0.349 37.692 38.000 0.069 0.000 1.024 120 I HN -0.033 nan 8.210 nan 0.000 0.402 121 K N 0.423 120.887 120.400 0.107 0.000 2.127 121 K HA -0.280 4.040 4.320 -0.000 0.000 0.208 121 K C 2.307 178.892 176.600 -0.025 0.000 1.047 121 K CA 1.621 57.942 56.287 0.057 0.000 0.927 121 K CB -0.154 32.442 32.500 0.160 0.000 0.716 121 K HN 0.260 nan 8.250 nan 0.000 0.450 122 Q N 0.145 119.966 119.800 0.035 0.000 2.123 122 Q HA -0.055 4.285 4.340 -0.000 0.000 0.199 122 Q C 1.825 177.870 176.000 0.075 0.000 0.966 122 Q CA 1.640 57.472 55.803 0.047 0.000 0.845 122 Q CB -0.106 28.662 28.738 0.051 0.000 0.907 122 Q HN 0.365 nan 8.270 nan 0.000 0.439 123 A N -0.236 122.632 122.820 0.080 0.000 1.898 123 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 123 A C 1.917 179.553 177.584 0.087 0.000 1.181 123 A CA 1.121 53.195 52.037 0.062 0.000 0.620 123 A CB -1.155 17.839 19.000 -0.010 0.000 0.819 123 A HN 0.509 nan 8.150 nan 0.000 0.442 124 Y N 0.410 120.623 120.300 -0.144 0.000 2.556 124 Y HA -0.173 4.377 4.550 -0.000 0.000 0.290 124 Y C 2.609 178.445 175.900 -0.106 0.000 1.149 124 Y CA 1.320 59.309 58.100 -0.185 0.000 1.329 124 Y CB -0.106 38.078 38.460 -0.461 0.000 0.975 124 Y HN 0.321 nan 8.280 nan 0.000 0.561 125 T N -0.697 113.902 114.554 0.075 0.000 2.978 125 T HA -0.151 4.199 4.350 -0.000 0.000 0.262 125 T C 1.418 176.179 174.700 0.103 0.000 1.063 125 T CA 1.319 63.461 62.100 0.069 0.000 1.140 125 T CB -0.056 68.854 68.868 0.070 0.000 0.886 125 T HN 0.523 nan 8.240 nan 0.000 0.470 126 Q N 0.132 120.030 119.800 0.164 0.000 2.175 126 Q HA 0.234 4.573 4.340 -0.000 0.000 0.225 126 Q C -0.716 175.303 176.000 0.032 0.000 0.837 126 Q CA -0.294 55.582 55.803 0.121 0.000 1.032 126 Q CB 0.100 28.900 28.738 0.104 0.000 1.137 126 Q HN 0.395 nan 8.270 nan 0.000 0.483 127 H N -0.099 118.937 119.070 -0.056 0.000 2.572 127 H HA 0.491 5.047 4.556 -0.000 0.000 0.359 127 H C -0.006 175.265 175.328 -0.094 0.000 1.134 127 H CA -0.248 55.751 56.048 -0.082 0.000 1.187 127 H CB 1.862 31.555 29.762 -0.114 0.000 1.597 127 H HN 0.362 nan 8.280 nan 0.000 0.524 128 G N 1.083 109.879 108.800 -0.007 0.000 2.109 128 G HA2 0.303 4.263 3.960 -0.000 0.000 0.249 128 G HA3 0.303 4.263 3.960 -0.000 0.000 0.249 128 G C 0.687 175.569 174.900 -0.030 0.000 1.126 128 G CA 0.383 45.469 45.100 -0.023 0.000 0.923 128 G HN 1.084 nan 8.290 nan 0.000 0.439 129 G N -0.469 108.313 108.800 -0.030 0.000 2.462 129 G HA2 0.214 4.174 3.960 -0.000 0.000 0.283 129 G HA3 0.214 4.174 3.960 -0.000 0.000 0.283 129 G C -0.207 174.650 174.900 -0.072 0.000 1.043 129 G CA 0.203 45.282 45.100 -0.035 0.000 1.300 129 G HN 2.003 nan 8.290 nan 0.000 0.518 130 V N 2.407 122.279 119.914 -0.070 0.000 2.881 130 V HA 0.534 4.653 4.120 -0.000 0.000 0.275 130 V C 0.047 176.120 176.094 -0.035 0.000 1.518 130 V CA -0.460 61.778 62.300 -0.103 0.000 0.936 130 V CB 1.455 33.055 31.823 -0.372 0.000 1.165 130 V HN 1.248 nan 8.190 nan 0.000 0.447 131 R N 6.068 126.591 120.500 0.039 0.000 2.298 131 R HA 0.606 4.946 4.340 -0.000 0.000 0.310 131 R C -2.590 173.742 176.300 0.053 0.000 1.068 131 R CA -1.409 54.728 56.100 0.062 0.000 0.957 131 R CB 0.598 30.950 30.300 0.086 0.000 1.003 131 R HN 0.406 nan 8.270 nan 0.000 0.454 132 P HA -0.110 nan 4.420 nan 0.000 0.272 132 P C -0.787 176.421 177.300 -0.154 0.000 1.243 132 P CA 0.142 63.129 63.100 -0.189 0.000 0.803 132 P CB 0.315 31.970 31.700 -0.075 0.000 0.974 133 F N -0.993 119.004 119.950 0.079 0.000 2.410 133 F HA 0.334 4.861 4.527 -0.000 0.000 0.348 133 F C 1.733 177.559 175.800 0.044 0.000 1.106 133 F CA -0.650 57.372 58.000 0.038 0.000 1.163 133 F CB 0.325 39.314 39.000 -0.019 0.000 1.129 133 F HN 0.230 nan 8.300 nan 0.000 0.516 134 G N 2.818 111.760 108.800 0.236 0.000 3.284 134 G HA2 0.343 4.303 3.960 -0.000 0.000 0.251 134 G HA3 0.343 4.303 3.960 -0.000 0.000 0.251 134 G C -0.729 174.249 174.900 0.130 0.000 0.913 134 G CA -0.001 45.188 45.100 0.147 0.000 1.947 134 G HN 0.535 nan 8.290 nan 0.000 0.635 135 V N -0.877 119.126 119.914 0.148 0.000 3.012 135 V HA 0.842 4.962 4.120 -0.000 0.000 0.307 135 V C -0.977 175.177 176.094 0.101 0.000 1.166 135 V CA -0.668 61.698 62.300 0.110 0.000 0.974 135 V CB 2.430 34.306 31.823 0.088 0.000 1.040 135 V HN 0.179 nan 8.190 nan 0.000 0.428 136 S N 5.557 121.303 115.700 0.077 0.000 2.526 136 S HA 0.842 5.312 4.470 -0.000 0.000 0.293 136 S C -0.981 173.660 174.600 0.069 0.000 1.092 136 S CA -0.559 57.685 58.200 0.074 0.000 0.980 136 S CB 1.567 64.805 63.200 0.064 0.000 1.048 136 S HN 0.752 nan 8.310 nan 0.000 0.483 137 L N 2.481 123.751 121.223 0.078 0.000 2.354 137 L HA 0.615 4.955 4.340 -0.000 0.000 0.269 137 L C -1.038 175.886 176.870 0.090 0.000 1.005 137 L CA -0.686 54.201 54.840 0.078 0.000 0.819 137 L CB 1.370 43.476 42.059 0.078 0.000 1.311 137 L HN 0.404 nan 8.230 nan 0.000 0.423 138 L N 4.298 125.567 121.223 0.076 0.000 2.337 138 L HA 0.514 4.854 4.340 -0.000 0.000 0.269 138 L C -0.745 176.176 176.870 0.086 0.000 1.018 138 L CA -0.285 54.602 54.840 0.079 0.000 0.876 138 L CB 1.028 43.109 42.059 0.037 0.000 1.236 138 L HN 0.472 nan 8.230 nan 0.000 0.436 139 I N 2.762 123.409 120.570 0.128 0.000 2.353 139 I HA 0.719 4.889 4.170 -0.000 0.000 0.293 139 I C 0.297 176.483 176.117 0.116 0.000 0.992 139 I CA -0.095 61.283 61.300 0.131 0.000 1.268 139 I CB 1.701 39.806 38.000 0.175 0.000 1.387 139 I HN 0.598 nan 8.210 nan 0.000 0.478 140 A N 4.043 126.901 122.820 0.063 0.000 2.572 140 A HA 0.987 5.307 4.320 -0.000 0.000 0.295 140 A C -0.406 177.182 177.584 0.007 0.000 1.072 140 A CA -0.100 51.946 52.037 0.016 0.000 0.691 140 A CB 1.798 20.791 19.000 -0.012 0.000 1.291 140 A HN 0.922 nan 8.150 nan 0.000 0.404 141 G N -0.504 108.289 108.800 -0.012 0.000 2.435 141 G HA2 0.491 4.451 3.960 -0.000 0.000 0.296 141 G HA3 0.491 4.451 3.960 -0.000 0.000 0.296 141 G C -1.880 173.026 174.900 0.009 0.000 1.240 141 G CA -0.422 44.663 45.100 -0.025 0.000 0.872 141 G HN 0.728 nan 8.290 nan 0.000 0.480 142 I N 1.955 122.549 120.570 0.041 0.000 2.460 142 I HA 0.295 4.464 4.170 -0.000 0.000 0.277 142 I C -0.896 175.327 176.117 0.177 0.000 1.057 142 I CA -0.781 60.585 61.300 0.110 0.000 1.179 142 I CB 0.615 38.697 38.000 0.136 0.000 1.329 142 I HN 0.410 nan 8.210 nan 0.000 0.478 143 D N 7.251 127.721 120.400 0.115 0.000 2.517 143 D HA 0.143 4.783 4.640 -0.000 0.000 0.220 143 D C -0.028 176.321 176.300 0.082 0.000 1.158 143 D CA -0.000 54.068 54.000 0.114 0.000 0.992 143 D CB 0.066 40.922 40.800 0.094 0.000 1.058 143 D HN 0.298 nan 8.370 nan 0.000 0.516 144 K N 3.161 123.610 120.400 0.082 0.000 5.349 144 K HA -0.251 4.069 4.320 -0.000 0.000 0.360 144 K C 0.184 176.811 176.600 0.045 0.000 0.960 144 K CA 0.285 56.603 56.287 0.052 0.000 1.134 144 K CB -0.753 31.771 32.500 0.039 0.000 1.782 144 K HN 0.484 nan 8.250 nan 0.000 0.408 145 N N -0.990 117.737 118.700 0.045 0.000 2.922 145 N HA -0.233 4.507 4.740 -0.000 0.000 0.231 145 N C 0.056 175.586 175.510 0.033 0.000 0.889 145 N CA 2.088 55.160 53.050 0.035 0.000 1.027 145 N CB -0.514 37.990 38.487 0.027 0.000 1.059 145 N HN 0.768 nan 8.380 nan 0.000 0.613 146 E N 0.830 121.052 120.200 0.038 0.000 2.081 146 E HA 0.628 4.978 4.350 -0.000 0.000 0.281 146 E C -0.643 175.974 176.600 0.027 0.000 0.986 146 E CA -0.356 56.062 56.400 0.030 0.000 0.796 146 E CB 0.657 30.377 29.700 0.032 0.000 1.085 146 E HN 0.327 nan 8.360 nan 0.000 0.398 147 A N 5.505 128.334 122.820 0.014 0.000 2.289 147 A HA 0.710 5.030 4.320 -0.000 0.000 0.298 147 A C -0.233 177.328 177.584 -0.038 0.000 1.208 147 A CA -0.419 51.618 52.037 0.001 0.000 0.845 147 A CB 0.476 19.480 19.000 0.007 0.000 1.125 147 A HN 0.740 nan 8.150 nan 0.000 0.517 148 R N 0.308 120.759 120.500 -0.082 0.000 2.846 148 R HA 0.782 5.122 4.340 -0.000 0.000 0.263 148 R C -1.819 174.300 176.300 -0.302 0.000 1.080 148 R CA -0.844 55.126 56.100 -0.216 0.000 0.961 148 R CB 1.741 31.865 30.300 -0.293 0.000 1.231 148 R HN 0.639 nan 8.270 nan 0.000 0.465 149 L N 0.313 121.203 121.223 -0.555 0.000 2.466 149 L HA 0.658 4.998 4.340 -0.000 0.000 0.258 149 L C -1.961 174.497 176.870 -0.687 0.000 0.973 149 L CA -0.334 54.251 54.840 -0.425 0.000 0.826 149 L CB 2.041 43.989 42.059 -0.184 0.000 1.372 149 L HN 0.497 nan 8.230 nan 0.000 0.409 150 F N 1.621 121.597 119.950 0.045 0.000 2.591 150 F HA 0.534 5.061 4.527 -0.000 0.000 0.309 150 F C -0.490 175.358 175.800 0.080 0.000 1.098 150 F CA -0.551 57.472 58.000 0.039 0.000 0.937 150 F CB 2.101 41.101 39.000 0.000 0.000 1.250 150 F HN 0.533 nan 8.300 nan 0.000 0.447 151 E N 1.527 121.916 120.200 0.314 0.000 2.129 151 E HA 0.439 4.789 4.350 -0.000 0.000 0.268 151 E C -1.076 175.623 176.600 0.166 0.000 0.900 151 E CA -0.582 55.967 56.400 0.249 0.000 0.755 151 E CB 1.338 31.277 29.700 0.397 0.000 1.117 151 E HN 0.683 nan 8.360 nan 0.000 0.410 152 T N 1.511 116.141 114.554 0.126 0.000 2.795 152 T HA 0.322 4.672 4.350 -0.000 0.000 0.282 152 T C -0.353 174.398 174.700 0.086 0.000 0.980 152 T CA -0.990 61.163 62.100 0.089 0.000 1.012 152 T CB 1.358 70.271 68.868 0.076 0.000 0.936 152 T HN 0.435 nan 8.240 nan 0.000 0.457 153 D N 2.859 123.303 120.400 0.073 0.000 2.192 153 D HA 0.390 5.030 4.640 -0.000 0.000 0.246 153 D C -2.252 174.089 176.300 0.069 0.000 1.042 153 D CA -2.698 51.342 54.000 0.067 0.000 0.847 153 D CB 1.664 42.496 40.800 0.054 0.000 1.186 153 D HN 0.179 nan 8.370 nan 0.000 0.461 154 P HA -0.003 nan 4.420 nan 0.000 0.315 154 P C -0.931 176.391 177.300 0.037 0.000 1.496 154 P CA 0.765 63.909 63.100 0.073 0.000 0.738 154 P CB -0.586 31.158 31.700 0.074 0.000 1.575 155 S N -2.497 113.228 115.700 0.040 0.000 2.930 155 S HA 0.444 4.914 4.470 -0.000 0.000 0.138 155 S C 0.044 174.666 174.600 0.036 0.000 0.769 155 S CA -0.418 57.802 58.200 0.034 0.000 0.888 155 S CB -0.835 62.385 63.200 0.032 0.000 1.618 155 S HN 0.450 nan 8.310 nan 0.000 0.551 156 G N 0.236 109.057 108.800 0.035 0.000 2.892 156 G HA2 0.414 4.374 3.960 -0.000 0.000 0.686 156 G HA3 0.414 4.374 3.960 -0.000 0.000 0.686 156 G C -0.105 174.807 174.900 0.020 0.000 1.244 156 G CA -0.476 44.639 45.100 0.024 0.000 0.947 156 G HN 2.257 nan 8.290 nan 0.000 0.584 157 A N 2.010 124.834 122.820 0.006 0.000 2.771 157 A HA 0.589 4.909 4.320 -0.000 0.000 0.301 157 A C -0.080 177.493 177.584 -0.018 0.000 1.194 157 A CA -0.335 51.707 52.037 0.008 0.000 0.837 157 A CB 0.423 19.446 19.000 0.038 0.000 1.438 157 A HN 1.433 nan 8.150 nan 0.000 0.436 158 L N 3.567 124.774 121.223 -0.027 0.000 2.583 158 L HA 0.321 4.661 4.340 -0.000 0.000 0.239 158 L C -0.303 176.548 176.870 -0.033 0.000 1.347 158 L CA 0.345 55.162 54.840 -0.038 0.000 1.246 158 L CB -0.660 41.378 42.059 -0.036 0.000 1.496 158 L HN 0.660 nan 8.230 nan 0.000 0.413 159 I N -1.443 119.113 120.570 -0.023 0.000 2.464 159 I HA 0.334 4.503 4.170 -0.000 0.000 0.277 159 I C -0.146 175.880 176.117 -0.152 0.000 1.040 159 I CA -0.486 60.700 61.300 -0.190 0.000 1.153 159 I CB 1.298 39.109 38.000 -0.315 0.000 1.274 159 I HN 0.227 nan 8.210 nan 0.000 0.469 160 E N 6.268 126.413 120.200 -0.092 0.000 1.998 160 E HA 0.273 4.623 4.350 -0.000 0.000 0.257 160 E C -1.105 175.327 176.600 -0.280 0.000 1.038 160 E CA -0.597 55.724 56.400 -0.132 0.000 0.869 160 E CB 0.513 30.238 29.700 0.042 0.000 1.135 160 E HN 0.549 nan 8.360 nan 0.000 0.430 161 Y N 2.185 122.401 120.300 -0.139 0.000 2.326 161 Y HA 0.048 4.598 4.550 -0.000 0.000 0.333 161 Y C 1.440 177.211 175.900 -0.216 0.000 1.240 161 Y CA -0.379 57.627 58.100 -0.158 0.000 1.365 161 Y CB 0.722 39.089 38.460 -0.155 0.000 1.289 161 Y HN 0.360 nan 8.280 nan 0.000 0.548 162 K N 1.196 121.566 120.400 -0.050 0.000 2.486 162 K HA 0.351 4.671 4.320 -0.000 0.000 0.194 162 K C -0.833 175.546 176.600 -0.369 0.000 1.033 162 K CA 0.632 56.817 56.287 -0.171 0.000 1.004 162 K CB 0.138 32.564 32.500 -0.123 0.000 0.798 162 K HN 0.680 nan 8.250 nan 0.000 0.495 163 A N -1.828 120.809 122.820 -0.305 0.000 2.598 163 A HA 0.442 4.762 4.320 -0.000 0.000 0.302 163 A C -0.544 176.814 177.584 -0.378 0.000 0.955 163 A CA -0.358 51.477 52.037 -0.337 0.000 0.734 163 A CB 0.318 19.012 19.000 -0.511 0.000 1.192 163 A HN -0.010 nan 8.150 nan 0.000 0.391 164 T N -0.761 113.576 114.554 -0.361 0.000 2.658 164 T HA 0.963 5.313 4.350 -0.000 0.000 0.306 164 T C -1.167 173.358 174.700 -0.292 0.000 1.544 164 T CA 0.755 62.551 62.100 -0.507 0.000 0.991 164 T CB 1.134 69.327 68.868 -1.125 0.000 1.774 164 T HN 2.659 nan 8.240 nan 0.000 0.479 165 A N 0.580 123.239 122.820 -0.268 0.000 2.602 165 A HA 0.923 5.243 4.320 -0.000 0.000 0.290 165 A C -1.607 175.909 177.584 -0.113 0.000 1.114 165 A CA -0.613 51.335 52.037 -0.149 0.000 0.683 165 A CB 1.109 20.039 19.000 -0.117 0.000 1.281 165 A HN 1.413 nan 8.150 nan 0.000 0.416 166 I N -2.815 117.716 120.570 -0.066 0.000 2.908 166 I HA 0.864 5.034 4.170 -0.000 0.000 0.300 166 I C 0.194 176.296 176.117 -0.025 0.000 1.385 166 I CA -0.202 61.076 61.300 -0.037 0.000 1.004 166 I CB 1.809 39.802 38.000 -0.012 0.000 1.309 166 I HN 2.238 nan 8.210 nan 0.000 0.449 167 G N 2.341 111.133 108.800 -0.014 0.000 2.443 167 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.209 167 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.209 167 G C 0.278 175.171 174.900 -0.012 0.000 1.176 167 G CA 0.469 45.563 45.100 -0.009 0.000 1.074 167 G HN 1.184 nan 8.290 nan 0.000 0.577 168 S N -0.058 115.634 115.700 -0.012 0.000 2.492 168 S HA 0.021 4.491 4.470 -0.000 0.000 0.234 168 S C 2.151 176.741 174.600 -0.017 0.000 1.050 168 S CA 2.792 60.985 58.200 -0.012 0.000 1.203 168 S CB -1.131 62.061 63.200 -0.013 0.000 1.161 168 S HN 2.222 nan 8.310 nan 0.000 0.417 169 G N 1.372 110.159 108.800 -0.022 0.000 3.471 169 G HA2 0.200 4.160 3.960 -0.000 0.000 0.254 169 G HA3 0.200 4.160 3.960 -0.000 0.000 0.254 169 G C 0.926 175.806 174.900 -0.032 0.000 1.199 169 G CA -0.415 44.670 45.100 -0.025 0.000 1.683 169 G HN 0.438 nan 8.290 nan 0.000 0.625 170 R N 0.751 121.231 120.500 -0.032 0.000 2.147 170 R HA -0.122 4.218 4.340 -0.000 0.000 0.225 170 R C -0.340 175.933 176.300 -0.044 0.000 1.120 170 R CA 1.875 57.949 56.100 -0.042 0.000 0.891 170 R CB -1.092 29.187 30.300 -0.035 0.000 0.822 170 R HN 0.239 nan 8.270 nan 0.000 0.433 171 P HA -0.083 nan 4.420 nan 0.000 0.221 171 P C 1.427 178.708 177.300 -0.031 0.000 1.145 171 P CA 0.876 63.958 63.100 -0.031 0.000 0.795 171 P CB -0.009 31.678 31.700 -0.022 0.000 0.775 172 V N -0.055 119.841 119.914 -0.029 0.000 2.255 172 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 172 V C 2.478 178.554 176.094 -0.031 0.000 1.051 172 V CA 2.466 64.751 62.300 -0.026 0.000 1.018 172 V CB -1.187 30.622 31.823 -0.023 0.000 0.641 172 V HN 0.104 nan 8.190 nan 0.000 0.445 173 V N -3.437 116.453 119.914 -0.041 0.000 2.788 173 V HA 0.079 4.198 4.120 -0.000 0.000 0.241 173 V C 2.093 178.146 176.094 -0.069 0.000 1.083 173 V CA 1.263 63.533 62.300 -0.049 0.000 1.103 173 V CB -0.345 31.447 31.823 -0.051 0.000 0.800 173 V HN 0.401 nan 8.190 nan 0.000 0.476 174 M N 0.601 120.150 119.600 -0.085 0.000 2.610 174 M HA -0.154 4.326 4.480 -0.000 0.000 0.257 174 M C 1.467 177.715 176.300 -0.087 0.000 1.070 174 M CA 1.998 57.228 55.300 -0.117 0.000 1.047 174 M CB -0.152 32.381 32.600 -0.111 0.000 1.386 174 M HN 0.610 nan 8.290 nan 0.000 0.493 175 E N -1.917 118.249 120.200 -0.057 0.000 2.665 175 E HA -0.007 4.343 4.350 -0.000 0.000 0.225 175 E C 1.214 177.799 176.600 -0.025 0.000 0.922 175 E CA -0.065 56.313 56.400 -0.035 0.000 1.242 175 E CB 0.151 29.836 29.700 -0.025 0.000 1.197 175 E HN 0.336 nan 8.360 nan 0.000 0.581 176 L N 1.008 122.214 121.223 -0.028 0.000 2.023 176 L HA -0.049 4.290 4.340 -0.000 0.000 0.205 176 L C 1.834 178.698 176.870 -0.010 0.000 1.073 176 L CA 1.662 56.492 54.840 -0.017 0.000 0.745 176 L CB -0.448 41.600 42.059 -0.019 0.000 0.900 176 L HN 0.031 nan 8.230 nan 0.000 0.435 177 L N 0.374 121.582 121.223 -0.024 0.000 2.081 177 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 177 L C 2.571 179.444 176.870 0.004 0.000 1.080 177 L CA 1.897 56.728 54.840 -0.015 0.000 0.754 177 L CB -1.132 40.878 42.059 -0.082 0.000 0.893 177 L HN 0.441 nan 8.230 nan 0.000 0.433 178 E N -0.112 120.078 120.200 -0.016 0.000 2.277 178 E HA -0.296 4.054 4.350 -0.000 0.000 0.216 178 E C 1.842 178.458 176.600 0.028 0.000 1.068 178 E CA 2.014 58.414 56.400 0.000 0.000 0.866 178 E CB 0.056 29.753 29.700 -0.005 0.000 0.749 178 E HN 0.535 nan 8.360 nan 0.000 0.465 179 K N -1.013 119.407 120.400 0.033 0.000 2.253 179 K HA 0.034 4.354 4.320 -0.000 0.000 0.225 179 K C 1.713 178.349 176.600 0.060 0.000 1.037 179 K CA 0.517 56.828 56.287 0.039 0.000 0.928 179 K CB -0.258 32.255 32.500 0.022 0.000 1.057 179 K HN 0.037 nan 8.250 nan 0.000 0.462 180 E N 1.629 121.862 120.200 0.054 0.000 2.516 180 E HA -0.126 4.223 4.350 -0.000 0.000 0.199 180 E C 0.089 176.729 176.600 0.066 0.000 1.069 180 E CA 0.227 56.654 56.400 0.044 0.000 0.876 180 E CB -0.817 28.897 29.700 0.024 0.000 0.843 180 E HN 0.292 nan 8.360 nan 0.000 0.530 181 Y N 2.016 122.308 120.300 -0.014 0.000 2.379 181 Y HA 0.255 4.805 4.550 -0.000 0.000 0.337 181 Y C 0.096 175.990 175.900 -0.009 0.000 1.238 181 Y CA -0.027 58.064 58.100 -0.014 0.000 1.405 181 Y CB 0.592 39.043 38.460 -0.015 0.000 1.310 181 Y HN -0.189 nan 8.280 nan 0.000 0.569 182 R N 3.066 123.112 120.500 -0.756 0.000 2.673 182 R HA 0.177 4.517 4.340 -0.000 0.000 0.281 182 R C -1.157 174.755 176.300 -0.646 0.000 0.991 182 R CA -0.902 54.917 56.100 -0.467 0.000 0.896 182 R CB 1.225 31.363 30.300 -0.270 0.000 1.201 182 R HN 0.604 nan 8.270 nan 0.000 0.457 183 D N 1.549 121.811 120.400 -0.230 0.000 2.813 183 D HA -0.051 4.589 4.640 -0.000 0.000 0.248 183 D C 0.189 176.415 176.300 -0.124 0.000 1.254 183 D CA 1.143 55.084 54.000 -0.098 0.000 0.921 183 D CB 0.145 40.954 40.800 0.015 0.000 1.118 183 D HN 0.547 nan 8.370 nan 0.000 0.450 184 D N -1.103 119.167 120.400 -0.215 0.000 1.979 184 D HA -0.078 4.562 4.640 -0.000 0.000 0.399 184 D C 0.531 176.735 176.300 -0.160 0.000 1.016 184 D CA -0.332 53.583 54.000 -0.143 0.000 0.928 184 D CB -0.053 40.678 40.800 -0.113 0.000 1.739 184 D HN 0.141 nan 8.370 nan 0.000 0.537 185 I N 2.004 122.417 120.570 -0.262 0.000 3.075 185 I HA 0.153 4.323 4.170 -0.000 0.000 0.320 185 I C 0.814 176.865 176.117 -0.110 0.000 1.211 185 I CA 0.451 61.627 61.300 -0.206 0.000 1.463 185 I CB -0.047 37.773 38.000 -0.299 0.000 1.308 185 I HN 0.175 nan 8.210 nan 0.000 0.553 186 T N 3.462 117.975 114.554 -0.068 0.000 2.924 186 T HA 0.423 4.772 4.350 -0.000 0.000 0.301 186 T C 1.055 175.743 174.700 -0.021 0.000 1.120 186 T CA -0.443 61.634 62.100 -0.038 0.000 0.940 186 T CB 0.509 69.357 68.868 -0.033 0.000 1.591 186 T HN 0.670 nan 8.240 nan 0.000 0.578 187 L N 0.044 121.257 121.223 -0.016 0.000 1.993 187 L HA -0.001 4.339 4.340 -0.000 0.000 0.206 187 L C 2.588 179.448 176.870 -0.016 0.000 1.074 187 L CA 1.643 56.475 54.840 -0.013 0.000 0.746 187 L CB -0.524 41.525 42.059 -0.016 0.000 0.896 187 L HN 0.721 nan 8.230 nan 0.000 0.435 188 D N -0.539 119.849 120.400 -0.020 0.000 2.378 188 D HA -0.183 4.457 4.640 -0.000 0.000 0.222 188 D C 1.720 178.007 176.300 -0.020 0.000 0.980 188 D CA 0.782 54.770 54.000 -0.021 0.000 0.907 188 D CB 0.287 41.074 40.800 -0.021 0.000 0.899 188 D HN 0.441 nan 8.370 nan 0.000 0.527 189 E N 0.051 120.237 120.200 -0.023 0.000 2.318 189 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 189 E C 1.945 178.534 176.600 -0.019 0.000 0.998 189 E CA 0.273 56.657 56.400 -0.028 0.000 0.859 189 E CB 0.235 29.909 29.700 -0.044 0.000 0.812 189 E HN 0.156 nan 8.360 nan 0.000 0.492 190 G N 0.782 109.577 108.800 -0.008 0.000 2.838 190 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.210 190 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.210 190 G C 1.280 176.183 174.900 0.004 0.000 1.153 190 G CA 0.066 45.176 45.100 0.016 0.000 0.778 190 G HN 0.216 nan 8.290 nan 0.000 0.539 191 L N 1.103 122.321 121.223 -0.009 0.000 1.978 191 L HA -0.257 4.083 4.340 -0.000 0.000 0.235 191 L C 2.663 179.525 176.870 -0.013 0.000 1.094 191 L CA 2.745 57.576 54.840 -0.016 0.000 0.814 191 L CB -0.631 41.417 42.059 -0.019 0.000 0.911 191 L HN 0.373 nan 8.230 nan 0.000 0.442 192 E N -0.889 119.304 120.200 -0.011 0.000 2.051 192 E HA -0.240 4.109 4.350 -0.000 0.000 0.192 192 E C 2.159 178.756 176.600 -0.005 0.000 0.991 192 E CA 1.214 57.608 56.400 -0.010 0.000 0.799 192 E CB -0.326 29.368 29.700 -0.011 0.000 0.748 192 E HN 0.311 nan 8.360 nan 0.000 0.449 193 L N 1.269 122.494 121.223 0.004 0.000 2.017 193 L HA -0.351 3.989 4.340 -0.000 0.000 0.234 193 L C 2.457 179.329 176.870 0.004 0.000 1.097 193 L CA 2.441 57.291 54.840 0.015 0.000 0.816 193 L CB -1.353 40.734 42.059 0.047 0.000 0.914 193 L HN 0.166 nan 8.230 nan 0.000 0.444 194 A N -1.044 121.776 122.820 -0.001 0.000 1.940 194 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 194 A C 2.243 179.815 177.584 -0.020 0.000 1.176 194 A CA 2.095 54.122 52.037 -0.016 0.000 0.631 194 A CB -0.766 18.221 19.000 -0.021 0.000 0.814 194 A HN 0.504 nan 8.150 nan 0.000 0.446 195 I N -1.385 119.174 120.570 -0.018 0.000 2.110 195 I HA -0.206 3.963 4.170 -0.000 0.000 0.236 195 I C 2.626 178.733 176.117 -0.017 0.000 1.068 195 I CA 1.750 63.038 61.300 -0.019 0.000 1.333 195 I CB -1.303 36.686 38.000 -0.019 0.000 1.054 195 I HN 0.196 nan 8.210 nan 0.000 0.402 196 T N 0.935 115.481 114.554 -0.014 0.000 2.624 196 T HA -0.261 4.089 4.350 -0.000 0.000 0.268 196 T C 2.040 176.732 174.700 -0.014 0.000 1.041 196 T CA 2.022 64.115 62.100 -0.012 0.000 1.159 196 T CB -0.424 68.438 68.868 -0.009 0.000 0.863 196 T HN 0.510 nan 8.240 nan 0.000 0.434 197 A N 1.232 124.043 122.820 -0.014 0.000 1.849 197 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 197 A C 2.300 179.870 177.584 -0.023 0.000 1.202 197 A CA 1.978 54.003 52.037 -0.019 0.000 0.629 197 A CB -1.252 17.734 19.000 -0.023 0.000 0.834 197 A HN 0.543 nan 8.150 nan 0.000 0.447 198 L N -0.363 120.844 121.223 -0.026 0.000 2.197 198 L HA -0.240 4.100 4.340 -0.000 0.000 0.215 198 L C 2.407 179.264 176.870 -0.023 0.000 1.095 198 L CA 2.185 57.008 54.840 -0.027 0.000 0.764 198 L CB -0.372 41.670 42.059 -0.029 0.000 0.897 198 L HN 0.519 nan 8.230 nan 0.000 0.436 199 T N -1.109 113.434 114.554 -0.020 0.000 2.809 199 T HA -0.207 4.143 4.350 -0.000 0.000 0.260 199 T C 1.769 176.460 174.700 -0.016 0.000 1.039 199 T CA 1.276 63.366 62.100 -0.017 0.000 1.141 199 T CB -0.129 68.730 68.868 -0.015 0.000 0.869 199 T HN 0.293 nan 8.240 nan 0.000 0.437 200 K N 1.242 121.632 120.400 -0.016 0.000 2.097 200 K HA -0.234 4.086 4.320 -0.000 0.000 0.214 200 K C 2.321 178.912 176.600 -0.015 0.000 1.052 200 K CA 1.745 58.023 56.287 -0.015 0.000 0.932 200 K CB -0.335 32.156 32.500 -0.016 0.000 0.716 200 K HN 0.333 nan 8.250 nan 0.000 0.455 201 A N 0.437 123.247 122.820 -0.018 0.000 1.970 201 A HA -0.054 4.265 4.320 -0.000 0.000 0.216 201 A C 1.039 178.614 177.584 -0.016 0.000 1.170 201 A CA 0.866 52.892 52.037 -0.018 0.000 0.645 201 A CB -0.068 18.919 19.000 -0.022 0.000 0.816 201 A HN 0.345 nan 8.150 nan 0.000 0.447 202 N N 0.960 119.651 118.700 -0.016 0.000 2.936 202 N HA 0.220 4.959 4.740 -0.000 0.000 0.243 202 N C -1.068 174.435 175.510 -0.013 0.000 1.149 202 N CA -0.350 52.691 53.050 -0.014 0.000 0.914 202 N CB 0.136 38.614 38.487 -0.015 0.000 1.179 202 N HN 0.198 nan 8.380 nan 0.000 0.502 203 E N 1.932 122.125 120.200 -0.011 0.000 2.603 203 E HA -0.002 4.347 4.350 -0.000 0.000 0.242 203 E C -0.983 175.612 176.600 -0.009 0.000 1.083 203 E CA 0.749 57.144 56.400 -0.010 0.000 0.950 203 E CB -0.155 29.540 29.700 -0.009 0.000 0.952 203 E HN 0.377 nan 8.360 nan 0.000 0.498 204 D N 2.753 123.147 120.400 -0.010 0.000 3.948 204 D HA -0.132 4.508 4.640 -0.000 0.000 0.244 204 D C -1.205 175.089 176.300 -0.010 0.000 1.039 204 D CA 0.562 54.557 54.000 -0.009 0.000 1.099 204 D CB -1.323 39.473 40.800 -0.008 0.000 0.877 204 D HN 0.363 nan 8.370 nan 0.000 0.401 205 I N 0.124 120.687 120.570 -0.011 0.000 2.406 205 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 205 I C 0.941 177.050 176.117 -0.012 0.000 0.999 205 I CA -0.987 60.305 61.300 -0.013 0.000 1.124 205 I CB 1.556 39.547 38.000 -0.015 0.000 1.289 205 I HN -0.133 nan 8.210 nan 0.000 0.441 206 K N 6.006 126.399 120.400 -0.011 0.000 2.469 206 K HA 0.114 4.434 4.320 -0.000 0.000 0.274 206 K C -2.169 174.423 176.600 -0.013 0.000 0.983 206 K CA -1.034 55.246 56.287 -0.011 0.000 0.974 206 K CB 0.320 32.814 32.500 -0.010 0.000 0.913 206 K HN 0.315 nan 8.250 nan 0.000 0.493 207 P HA 0.106 nan 4.420 nan 0.000 0.219 207 P C -1.196 176.096 177.300 -0.014 0.000 1.832 207 P CA -0.021 63.070 63.100 -0.014 0.000 1.014 207 P CB 0.235 31.927 31.700 -0.013 0.000 1.939 208 E N -1.409 118.781 120.200 -0.015 0.000 1.442 208 E HA -0.091 4.258 4.350 -0.000 0.000 0.199 208 E C 0.599 177.190 176.600 -0.016 0.000 0.721 208 E CA 0.067 56.458 56.400 -0.015 0.000 0.973 208 E CB -2.465 27.228 29.700 -0.011 0.000 4.295 208 E HN -0.032 nan 8.360 nan 0.000 0.545 209 N N 0.968 119.659 118.700 -0.016 0.000 2.521 209 N HA 0.097 4.837 4.740 -0.000 0.000 0.188 209 N C 0.053 175.550 175.510 -0.023 0.000 1.146 209 N CA 0.937 53.977 53.050 -0.017 0.000 0.893 209 N CB 0.621 39.099 38.487 -0.015 0.000 0.975 209 N HN 0.382 nan 8.380 nan 0.000 0.451 210 V N -3.329 116.570 119.914 -0.025 0.000 3.046 210 V HA 0.648 4.768 4.120 -0.000 0.000 0.316 210 V C -0.658 175.415 176.094 -0.034 0.000 1.104 210 V CA -1.120 61.162 62.300 -0.031 0.000 1.006 210 V CB 2.110 33.916 31.823 -0.029 0.000 1.058 210 V HN -0.237 nan 8.190 nan 0.000 0.440 211 D N -0.149 120.226 120.400 -0.041 0.000 2.671 211 D HA 0.763 5.403 4.640 -0.000 0.000 0.232 211 D C -1.375 174.896 176.300 -0.049 0.000 1.114 211 D CA -0.141 53.833 54.000 -0.044 0.000 0.858 211 D CB 2.366 43.136 40.800 -0.051 0.000 1.544 211 D HN 0.682 nan 8.370 nan 0.000 0.471 212 V N 1.335 121.217 119.914 -0.055 0.000 2.525 212 V HA 0.540 4.660 4.120 -0.000 0.000 0.299 212 V C -0.670 175.354 176.094 -0.117 0.000 1.034 212 V CA -0.775 61.481 62.300 -0.073 0.000 0.863 212 V CB 1.532 33.312 31.823 -0.071 0.000 0.999 212 V HN 0.683 nan 8.190 nan 0.000 0.423 213 C N 6.220 125.438 119.300 -0.138 0.000 2.446 213 C HA 0.739 5.199 4.460 -0.000 0.000 0.329 213 C C -0.390 174.435 174.990 -0.274 0.000 1.166 213 C CA -0.457 58.389 59.018 -0.287 0.000 1.341 213 C CB 0.950 28.585 27.740 -0.175 0.000 1.970 213 C HN 0.772 nan 8.230 nan 0.000 0.452 214 I N 4.725 125.069 120.570 -0.377 0.000 2.362 214 I HA 0.510 4.680 4.170 -0.000 0.000 0.289 214 I C -0.120 175.868 176.117 -0.214 0.000 0.994 214 I CA -0.117 61.047 61.300 -0.226 0.000 1.158 214 I CB 0.849 38.745 38.000 -0.172 0.000 1.315 214 I HN 0.440 nan 8.210 nan 0.000 0.451 215 I N 5.784 126.307 120.570 -0.077 0.000 2.382 215 I HA 0.281 4.451 4.170 -0.000 0.000 0.285 215 I C -0.015 176.107 176.117 0.010 0.000 1.007 215 I CA -0.551 60.753 61.300 0.007 0.000 1.142 215 I CB 1.458 39.515 38.000 0.095 0.000 1.289 215 I HN 0.602 nan 8.210 nan 0.000 0.453 216 T N 2.244 116.804 114.554 0.010 0.000 2.856 216 T HA 0.144 4.494 4.350 -0.000 0.000 0.292 216 T C 0.844 175.562 174.700 0.031 0.000 0.980 216 T CA -0.620 61.487 62.100 0.012 0.000 1.091 216 T CB 2.429 71.299 68.868 0.003 0.000 0.936 216 T HN 0.328 nan 8.240 nan 0.000 0.503 217 V N 1.974 121.904 119.914 0.027 0.000 3.141 217 V HA -0.026 4.094 4.120 -0.000 0.000 0.265 217 V C 1.482 177.595 176.094 0.031 0.000 1.126 217 V CA 1.041 63.361 62.300 0.034 0.000 1.141 217 V CB -0.771 31.068 31.823 0.027 0.000 0.743 217 V HN 0.748 nan 8.190 nan 0.000 0.492 218 K N 1.645 122.059 120.400 0.023 0.000 2.589 218 K HA 0.100 4.420 4.320 -0.000 0.000 0.204 218 K C 0.360 176.974 176.600 0.023 0.000 1.029 218 K CA 0.914 57.212 56.287 0.019 0.000 1.177 218 K CB -0.314 32.193 32.500 0.011 0.000 0.902 218 K HN 0.880 nan 8.250 nan 0.000 0.501 219 D N -3.553 116.867 120.400 0.033 0.000 3.042 219 D HA 0.028 4.668 4.640 -0.000 0.000 0.512 219 D C 0.159 176.491 176.300 0.053 0.000 0.886 219 D CA 0.250 54.272 54.000 0.037 0.000 1.043 219 D CB -0.732 40.088 40.800 0.034 0.000 1.677 219 D HN -0.043 nan 8.370 nan 0.000 0.301 220 A N 0.128 122.987 122.820 0.065 0.000 2.822 220 A HA -0.178 4.142 4.320 -0.000 0.000 0.287 220 A C 0.304 177.964 177.584 0.127 0.000 1.479 220 A CA 1.584 53.681 52.037 0.099 0.000 0.779 220 A CB -1.720 17.331 19.000 0.085 0.000 1.022 220 A HN 0.634 nan 8.150 nan 0.000 0.532 221 Q N -0.911 118.958 119.800 0.116 0.000 2.423 221 Q HA 0.724 5.064 4.340 -0.000 0.000 0.278 221 Q C -1.276 174.829 176.000 0.175 0.000 1.097 221 Q CA -0.742 55.148 55.803 0.144 0.000 0.809 221 Q CB 1.700 30.500 28.738 0.103 0.000 1.391 221 Q HN 0.955 nan 8.270 nan 0.000 0.428 222 F N 2.648 122.620 119.950 0.037 0.000 2.436 222 F HA 0.663 5.190 4.527 -0.000 0.000 0.340 222 F C -0.988 174.823 175.800 0.019 0.000 1.113 222 F CA -0.364 57.652 58.000 0.026 0.000 1.022 222 F CB 1.287 40.305 39.000 0.029 0.000 1.128 222 F HN 0.495 nan 8.300 nan 0.000 0.466 223 K N 3.955 123.998 120.400 -0.596 0.000 2.444 223 K HA 0.529 4.849 4.320 -0.000 0.000 0.252 223 K C -1.425 174.817 176.600 -0.596 0.000 0.993 223 K CA -0.785 55.257 56.287 -0.409 0.000 0.847 223 K CB 1.586 33.978 32.500 -0.180 0.000 1.340 223 K HN 0.510 nan 8.250 nan 0.000 0.446 224 K N 1.424 121.652 120.400 -0.286 0.000 2.221 224 K HA 0.506 4.826 4.320 -0.000 0.000 0.243 224 K C -0.478 176.044 176.600 -0.131 0.000 0.968 224 K CA -0.657 55.508 56.287 -0.202 0.000 0.846 224 K CB 1.422 33.880 32.500 -0.069 0.000 1.141 224 K HN 0.574 nan 8.250 nan 0.000 0.434 225 I N 3.769 124.277 120.570 -0.102 0.000 2.433 225 I HA 0.234 4.404 4.170 -0.000 0.000 0.292 225 I C -2.019 174.071 176.117 -0.045 0.000 1.001 225 I CA -2.251 59.008 61.300 -0.069 0.000 1.119 225 I CB 2.305 40.265 38.000 -0.066 0.000 1.289 225 I HN 0.260 nan 8.210 nan 0.000 0.438 226 P HA 0.112 nan 4.420 nan 0.000 0.275 226 P C -0.329 176.958 177.300 -0.021 0.000 1.227 226 P CA -0.229 62.858 63.100 -0.022 0.000 0.781 226 P CB 0.809 32.499 31.700 -0.017 0.000 0.906 227 V N 3.622 123.526 119.914 -0.016 0.000 2.872 227 V HA -0.151 3.969 4.120 -0.000 0.000 0.302 227 V C 1.531 177.616 176.094 -0.014 0.000 1.166 227 V CA 1.042 63.333 62.300 -0.015 0.000 1.298 227 V CB -0.679 31.137 31.823 -0.011 0.000 0.894 227 V HN 0.815 nan 8.190 nan 0.000 0.509 228 E N 0.898 121.089 120.200 -0.015 0.000 4.706 228 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 228 E C 1.530 178.120 176.600 -0.016 0.000 0.898 228 E CA 1.339 57.731 56.400 -0.014 0.000 2.363 228 E CB -1.015 28.678 29.700 -0.011 0.000 1.684 228 E HN 0.906 nan 8.360 nan 0.000 0.549 229 E N 1.135 121.324 120.200 -0.018 0.000 2.058 229 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 229 E C 2.359 178.946 176.600 -0.022 0.000 0.997 229 E CA 1.342 57.729 56.400 -0.021 0.000 0.801 229 E CB -0.458 29.227 29.700 -0.026 0.000 0.746 229 E HN 0.504 nan 8.360 nan 0.000 0.450 230 I N 1.276 121.832 120.570 -0.023 0.000 2.094 230 I HA -0.403 3.767 4.170 -0.000 0.000 0.236 230 I C 2.722 178.827 176.117 -0.019 0.000 1.016 230 I CA 2.052 63.338 61.300 -0.023 0.000 1.294 230 I CB -0.491 37.496 38.000 -0.022 0.000 1.006 230 I HN 0.129 nan 8.210 nan 0.000 0.397 231 K N 1.579 121.969 120.400 -0.017 0.000 2.002 231 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 231 K C 1.945 178.537 176.600 -0.014 0.000 1.048 231 K CA 1.679 57.957 56.287 -0.014 0.000 0.930 231 K CB -0.099 32.394 32.500 -0.012 0.000 0.714 231 K HN 0.194 nan 8.250 nan 0.000 0.438 232 K N 0.484 120.876 120.400 -0.014 0.000 2.585 232 K HA -0.071 4.249 4.320 -0.000 0.000 0.194 232 K C 1.445 178.037 176.600 -0.014 0.000 1.037 232 K CA 0.561 56.840 56.287 -0.013 0.000 0.964 232 K CB 0.077 32.569 32.500 -0.013 0.000 0.787 232 K HN 0.252 nan 8.250 nan 0.000 0.488 233 L N -0.744 120.470 121.223 -0.015 0.000 2.685 233 L HA 0.167 4.507 4.340 -0.000 0.000 0.235 233 L C 1.705 178.566 176.870 -0.015 0.000 1.070 233 L CA -0.045 54.786 54.840 -0.016 0.000 0.888 233 L CB 0.167 42.216 42.059 -0.018 0.000 1.203 233 L HN 0.102 nan 8.230 nan 0.000 0.499 234 I N 0.708 121.269 120.570 -0.015 0.000 3.241 234 I HA -0.169 4.001 4.170 -0.000 0.000 0.280 234 I C 1.788 177.898 176.117 -0.012 0.000 1.320 234 I CA 0.694 61.986 61.300 -0.014 0.000 1.413 234 I CB 0.131 38.123 38.000 -0.014 0.000 1.060 234 I HN 0.340 nan 8.210 nan 0.000 0.500 235 E N 1.084 121.276 120.200 -0.012 0.000 2.102 235 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 235 E C 0.672 177.266 176.600 -0.010 0.000 0.971 235 E CA 0.419 56.813 56.400 -0.010 0.000 0.821 235 E CB -0.148 29.546 29.700 -0.010 0.000 0.777 235 E HN 0.428 nan 8.360 nan 0.000 0.460 236 K N 1.632 122.025 120.400 -0.011 0.000 2.034 236 K HA 0.109 4.429 4.320 -0.000 0.000 0.225 236 K C 0.258 176.852 176.600 -0.010 0.000 1.190 236 K CA -0.019 56.262 56.287 -0.010 0.000 1.152 236 K CB 0.355 32.849 32.500 -0.011 0.000 1.300 236 K HN -0.106 nan 8.250 nan 0.000 0.268 237 V N 0.919 120.827 119.914 -0.010 0.000 3.310 237 V HA -0.081 4.039 4.120 -0.000 0.000 0.253 237 V C 0.596 176.685 176.094 -0.009 0.000 1.782 237 V CA 0.102 62.396 62.300 -0.010 0.000 1.024 237 V CB 0.353 32.169 31.823 -0.010 0.000 0.927 237 V HN 0.306 nan 8.190 nan 0.000 0.360 238 K N 1.576 121.971 120.400 -0.008 0.000 2.444 238 K HA 0.153 4.473 4.320 -0.000 0.000 0.193 238 K C 1.287 177.883 176.600 -0.007 0.000 1.024 238 K CA 0.386 56.668 56.287 -0.007 0.000 1.077 238 K CB -0.008 32.488 32.500 -0.007 0.000 0.833 238 K HN 0.634 nan 8.250 nan 0.000 0.517 239 K N -0.446 119.950 120.400 -0.007 0.000 2.399 239 K HA 0.199 4.519 4.320 -0.000 0.000 0.204 239 K C 0.465 177.061 176.600 -0.007 0.000 1.023 239 K CA -0.103 56.180 56.287 -0.007 0.000 1.127 239 K CB 0.549 33.045 32.500 -0.007 0.000 0.856 239 K HN -0.181 nan 8.250 nan 0.000 0.514 240 K N 0.603 120.999 120.400 -0.007 0.000 2.425 240 K HA 0.201 4.521 4.320 -0.000 0.000 0.201 240 K C 0.703 177.299 176.600 -0.007 0.000 1.128 240 K CA 0.086 56.369 56.287 -0.007 0.000 1.000 240 K CB 0.493 32.989 32.500 -0.008 0.000 0.961 240 K HN 0.116 nan 8.250 nan 0.000 0.555 241 L N 4.040 125.259 121.223 -0.007 0.000 2.873 241 L HA 0.144 4.483 4.340 -0.000 0.000 0.236 241 L C -0.589 176.278 176.870 -0.006 0.000 1.375 241 L CA -0.159 54.677 54.840 -0.006 0.000 1.239 241 L CB -0.649 41.406 42.059 -0.006 0.000 1.603 241 L HN 0.164 nan 8.230 nan 0.000 0.430 242 N N 0.824 119.521 118.700 -0.005 0.000 2.607 242 N HA 0.099 4.839 4.740 -0.000 0.000 0.271 242 N C -0.056 175.451 175.510 -0.005 0.000 1.142 242 N CA -0.406 52.641 53.050 -0.005 0.000 0.810 242 N CB 1.234 39.718 38.487 -0.005 0.000 1.306 242 N HN 0.412 nan 8.380 nan 0.000 0.536 243 E N 0.030 120.227 120.200 -0.004 0.000 2.883 243 E HA -0.319 4.031 4.350 -0.000 0.000 0.271 243 E C -1.209 175.388 176.600 -0.004 0.000 1.049 243 E CA 1.595 57.992 56.400 -0.004 0.000 0.817 243 E CB -1.575 28.123 29.700 -0.004 0.000 1.407 243 E HN 0.794 nan 8.360 nan 0.000 0.434 244 E N 0.000 120.197 120.200 -0.004 0.000 2.725 244 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 244 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 244 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440