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_D 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 0.000 176.110 176.117 -0.011 0.000 1.063 13 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 13 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 14 T N 1.002 115.553 114.554 -0.004 0.000 3.610 14 T HA 0.564 4.914 4.350 0.000 0.000 0.209 14 T C 0.310 175.030 174.700 0.033 0.000 0.889 14 T CA 1.069 63.177 62.100 0.013 0.000 1.469 14 T CB 0.958 69.834 68.868 0.014 0.000 1.557 14 T HN 0.234 nan 8.240 nan 0.000 0.431 15 V N -1.055 118.887 119.914 0.047 0.000 3.097 15 V HA 0.685 4.805 4.120 0.000 0.000 0.263 15 V C -2.041 174.124 176.094 0.120 0.000 1.857 15 V CA -1.532 60.795 62.300 0.045 0.000 0.960 15 V CB 1.581 33.472 31.823 0.114 0.000 1.360 15 V HN 0.451 nan 8.190 nan 0.000 0.456 16 F N 1.074 120.963 119.950 -0.102 0.000 2.678 16 F HA 0.813 5.340 4.527 0.000 0.000 0.308 16 F C 0.112 175.851 175.800 -0.101 0.000 1.118 16 F CA 0.414 58.383 58.000 -0.051 0.000 0.959 16 F CB 2.170 41.140 39.000 -0.051 0.000 1.305 16 F HN 1.205 nan 8.300 nan 0.000 0.443 17 S N 3.054 118.678 115.700 -0.126 0.000 2.632 17 S HA 0.560 5.030 4.470 0.000 0.000 0.267 17 S C -2.409 172.320 174.600 0.215 0.000 1.276 17 S CA -0.974 57.281 58.200 0.092 0.000 0.998 17 S CB 1.432 64.643 63.200 0.019 0.000 0.953 17 S HN 0.432 nan 8.310 nan 0.000 0.547 18 P HA 0.275 nan 4.420 nan 0.000 0.256 18 P C -1.040 176.333 177.300 0.121 0.000 1.384 18 P CA 0.170 63.349 63.100 0.132 0.000 0.879 18 P CB -0.377 31.391 31.700 0.113 0.000 1.403 19 E N -2.019 118.263 120.200 0.136 0.000 2.312 19 E HA 0.348 4.698 4.350 0.000 0.000 0.245 19 E C 0.565 177.217 176.600 0.086 0.000 1.121 19 E CA 0.023 56.485 56.400 0.103 0.000 0.562 19 E CB -0.908 28.834 29.700 0.068 0.000 1.042 19 E HN 0.077 nan 8.360 nan 0.000 0.426 20 G N 1.194 110.071 108.800 0.128 0.000 3.400 20 G HA2 -0.348 3.612 3.960 0.000 0.000 0.209 20 G HA3 -0.348 3.612 3.960 0.000 0.000 0.209 20 G C 0.652 175.541 174.900 -0.018 0.000 1.411 20 G CA -0.005 45.144 45.100 0.080 0.000 0.917 20 G HN 0.491 nan 8.290 nan 0.000 0.570 21 R N -0.091 120.366 120.500 -0.071 0.000 2.896 21 R HA 0.761 5.101 4.340 0.000 0.000 0.258 21 R C 0.025 176.113 176.300 -0.353 0.000 1.240 21 R CA 0.201 56.206 56.100 -0.157 0.000 1.109 21 R CB 0.169 30.401 30.300 -0.113 0.000 1.081 21 R HN 0.450 nan 8.270 nan 0.000 0.562 22 L N 0.950 121.994 121.223 -0.298 0.000 2.528 22 L HA 0.216 4.556 4.340 0.000 0.000 0.267 22 L C -0.343 176.487 176.870 -0.067 0.000 0.961 22 L CA -0.781 53.850 54.840 -0.348 0.000 0.866 22 L CB 1.017 42.815 42.059 -0.435 0.000 1.248 22 L HN 0.551 nan 8.230 nan 0.000 0.404 23 Y N 1.843 122.060 120.300 -0.139 0.000 1.696 23 Y HA -0.346 4.204 4.550 0.000 0.000 0.139 23 Y C 2.212 178.197 175.900 0.142 0.000 0.768 23 Y CA 1.868 59.998 58.100 0.051 0.000 0.666 23 Y CB -0.317 38.233 38.460 0.149 0.000 0.724 23 Y HN 0.606 nan 8.280 nan 0.000 0.693 24 Q N -0.192 119.847 119.800 0.399 0.000 2.182 24 Q HA -0.239 4.101 4.340 0.000 0.000 0.213 24 Q C 2.346 178.459 176.000 0.188 0.000 1.000 24 Q CA 2.084 58.068 55.803 0.303 0.000 0.889 24 Q CB -1.200 27.639 28.738 0.169 0.000 0.932 24 Q HN 0.484 nan 8.270 nan 0.000 0.415 25 V N 1.419 121.387 119.914 0.091 0.000 2.220 25 V HA -0.338 3.782 4.120 0.000 0.000 0.250 25 V C 2.253 178.348 176.094 0.002 0.000 1.053 25 V CA 2.555 64.873 62.300 0.030 0.000 1.019 25 V CB -0.714 31.098 31.823 -0.019 0.000 0.646 25 V HN 0.468 nan 8.190 nan 0.000 0.455 26 E N -1.227 118.919 120.200 -0.091 0.000 2.077 26 E HA -0.240 4.110 4.350 0.000 0.000 0.193 26 E C 2.156 178.681 176.600 -0.125 0.000 0.989 26 E CA 1.712 58.020 56.400 -0.152 0.000 0.800 26 E CB -0.321 29.222 29.700 -0.263 0.000 0.746 26 E HN 0.730 nan 8.360 nan 0.000 0.452 27 Y N 0.737 121.008 120.300 -0.049 0.000 2.193 27 Y HA -0.251 4.299 4.550 0.000 0.000 0.285 27 Y C 2.402 178.294 175.900 -0.013 0.000 1.166 27 Y CA 1.219 59.294 58.100 -0.042 0.000 1.181 27 Y CB -0.570 37.859 38.460 -0.051 0.000 0.976 27 Y HN 0.074 nan 8.280 nan 0.000 0.520 28 A N -0.186 122.722 122.820 0.148 0.000 2.016 28 A HA -0.089 4.231 4.320 0.000 0.000 0.217 28 A C 2.253 179.881 177.584 0.073 0.000 1.162 28 A CA 0.677 52.777 52.037 0.105 0.000 0.662 28 A CB -0.381 18.677 19.000 0.097 0.000 0.812 28 A HN 0.368 nan 8.150 nan 0.000 0.450 29 R N 0.161 120.687 120.500 0.045 0.000 2.097 29 R HA -0.175 4.165 4.340 0.000 0.000 0.236 29 R C 2.016 178.334 176.300 0.030 0.000 1.135 29 R CA 1.680 57.796 56.100 0.027 0.000 0.934 29 R CB -0.547 29.750 30.300 -0.005 0.000 0.846 29 R HN 0.579 nan 8.270 nan 0.000 0.431 30 E N 0.614 120.829 120.200 0.025 0.000 2.086 30 E HA -0.298 4.052 4.350 0.000 0.000 0.205 30 E C 2.091 178.712 176.600 0.037 0.000 1.027 30 E CA 1.573 57.990 56.400 0.028 0.000 0.830 30 E CB -0.406 29.319 29.700 0.041 0.000 0.751 30 E HN 0.419 nan 8.360 nan 0.000 0.456 31 A N 1.103 123.954 122.820 0.052 0.000 1.985 31 A HA -0.259 4.061 4.320 0.000 0.000 0.223 31 A C 2.601 180.210 177.584 0.042 0.000 1.189 31 A CA 2.197 54.264 52.037 0.050 0.000 0.658 31 A CB -0.935 18.104 19.000 0.064 0.000 0.820 31 A HN 0.177 nan 8.150 nan 0.000 0.464 32 V N -0.542 119.397 119.914 0.041 0.000 2.255 32 V HA -0.183 3.937 4.120 0.000 0.000 0.243 32 V C 2.494 178.600 176.094 0.020 0.000 1.038 32 V CA 2.016 64.336 62.300 0.033 0.000 1.008 32 V CB -0.621 31.224 31.823 0.036 0.000 0.645 32 V HN 0.660 nan 8.190 nan 0.000 0.449 33 R N -0.531 119.978 120.500 0.016 0.000 2.417 33 R HA -0.186 4.154 4.340 0.000 0.000 0.220 33 R C 2.187 178.490 176.300 0.006 0.000 1.128 33 R CA 1.337 57.441 56.100 0.006 0.000 1.048 33 R CB -0.119 30.182 30.300 0.002 0.000 0.835 33 R HN 0.376 nan 8.270 nan 0.000 0.483 34 R N -1.033 119.474 120.500 0.012 0.000 2.225 34 R HA 0.112 4.452 4.340 0.000 0.000 0.194 34 R C 0.930 177.236 176.300 0.010 0.000 0.957 34 R CA 0.476 56.583 56.100 0.012 0.000 1.042 34 R CB 0.308 30.619 30.300 0.018 0.000 1.004 34 R HN 0.190 nan 8.270 nan 0.000 0.509 35 G N -0.096 108.711 108.800 0.013 0.000 2.583 35 G HA2 0.007 3.967 3.960 0.000 0.000 0.275 35 G HA3 0.007 3.967 3.960 0.000 0.000 0.275 35 G C -0.260 174.641 174.900 0.000 0.000 1.342 35 G CA 0.021 45.127 45.100 0.010 0.000 1.030 35 G HN 0.318 nan 8.290 nan 0.000 0.520 36 T N -2.966 111.585 114.554 -0.005 0.000 2.899 36 T HA 0.414 4.764 4.350 0.000 0.000 0.295 36 T C 0.591 175.280 174.700 -0.019 0.000 1.033 36 T CA 0.212 62.304 62.100 -0.014 0.000 1.084 36 T CB 1.215 70.071 68.868 -0.021 0.000 0.979 36 T HN 0.647 nan 8.240 nan 0.000 0.532 37 T N 0.590 115.130 114.554 -0.023 0.000 2.910 37 T HA 0.561 4.911 4.350 0.000 0.000 0.293 37 T C -0.359 174.320 174.700 -0.035 0.000 1.015 37 T CA -0.218 61.865 62.100 -0.028 0.000 1.094 37 T CB -0.068 68.783 68.868 -0.029 0.000 0.968 37 T HN 1.225 nan 8.240 nan 0.000 0.521 38 A N 4.696 127.492 122.820 -0.040 0.000 2.517 38 A HA 0.722 5.042 4.320 0.000 0.000 0.297 38 A C -1.055 176.497 177.584 -0.053 0.000 1.050 38 A CA -0.761 51.250 52.037 -0.044 0.000 0.694 38 A CB 1.208 20.183 19.000 -0.041 0.000 1.277 38 A HN 0.837 nan 8.150 nan 0.000 0.400 39 I N 1.599 122.137 120.570 -0.053 0.000 2.509 39 I HA 0.644 4.814 4.170 0.000 0.000 0.293 39 I C 0.461 176.544 176.117 -0.057 0.000 1.020 39 I CA -0.640 60.621 61.300 -0.065 0.000 1.088 39 I CB 2.459 40.424 38.000 -0.058 0.000 1.267 39 I HN 0.803 nan 8.210 nan 0.000 0.430 40 G N 6.589 115.346 108.800 -0.072 0.000 2.566 40 G HA2 0.805 4.765 3.960 0.000 0.000 0.311 40 G HA3 0.805 4.765 3.960 0.000 0.000 0.311 40 G C -1.173 173.687 174.900 -0.067 0.000 1.322 40 G CA -0.369 44.700 45.100 -0.052 0.000 0.969 40 G HN 0.466 nan 8.290 nan 0.000 0.490 41 I N 1.685 122.235 120.570 -0.034 0.000 2.512 41 I HA 0.471 4.641 4.170 0.000 0.000 0.287 41 I C 0.658 176.787 176.117 0.021 0.000 1.069 41 I CA -0.877 60.414 61.300 -0.015 0.000 1.056 41 I CB 2.019 40.040 38.000 0.035 0.000 1.229 41 I HN 0.645 nan 8.210 nan 0.000 0.429 42 A N 4.730 127.567 122.820 0.028 0.000 2.599 42 A HA 0.836 5.156 4.320 0.000 0.000 0.257 42 A C 0.468 178.128 177.584 0.128 0.000 1.641 42 A CA 0.582 52.650 52.037 0.052 0.000 0.842 42 A CB 0.219 19.233 19.000 0.023 0.000 1.599 42 A HN 1.160 nan 8.150 nan 0.000 0.585 43 C N -4.311 115.056 119.300 0.112 0.000 3.057 43 C HA 0.430 4.890 4.460 0.000 0.000 0.269 43 C C 0.391 175.405 174.990 0.041 0.000 2.986 43 C CA 0.141 59.209 59.018 0.083 0.000 1.067 43 C CB 0.236 28.003 27.740 0.046 0.000 3.045 43 C HN 1.028 nan 8.230 nan 0.000 0.362 44 K N 0.072 120.482 120.400 0.017 0.000 2.618 44 K HA 0.201 4.521 4.320 0.000 0.000 0.205 44 K C -0.289 176.315 176.600 0.007 0.000 1.445 44 K CA 0.686 56.978 56.287 0.009 0.000 1.034 44 K CB 0.275 32.773 32.500 -0.003 0.000 1.209 44 K HN 0.656 nan 8.250 nan 0.000 0.627 45 D N 0.179 120.584 120.400 0.007 0.000 2.469 45 D HA 0.256 4.896 4.640 0.000 0.000 0.213 45 D C 0.804 177.111 176.300 0.012 0.000 1.135 45 D CA 0.757 54.760 54.000 0.006 0.000 0.834 45 D CB 1.556 42.356 40.800 -0.001 0.000 1.009 45 D HN 0.403 nan 8.370 nan 0.000 0.507 46 G N -0.384 108.426 108.800 0.016 0.000 2.240 46 G HA2 0.223 4.183 3.960 0.000 0.000 0.199 46 G HA3 0.223 4.183 3.960 0.000 0.000 0.199 46 G C -1.727 173.186 174.900 0.021 0.000 1.342 46 G CA -0.127 44.986 45.100 0.022 0.000 1.145 46 G HN 0.458 nan 8.290 nan 0.000 0.477 47 V N -1.006 118.920 119.914 0.020 0.000 3.036 47 V HA 0.653 4.773 4.120 0.000 0.000 0.288 47 V C -1.433 174.669 176.094 0.012 0.000 1.407 47 V CA -0.186 62.124 62.300 0.017 0.000 0.983 47 V CB 1.762 33.592 31.823 0.011 0.000 1.128 47 V HN 1.516 nan 8.190 nan 0.000 0.439 48 V N 6.420 126.338 119.914 0.006 0.000 2.760 48 V HA 0.674 4.794 4.120 0.000 0.000 0.309 48 V C -0.904 175.184 176.094 -0.009 0.000 1.077 48 V CA -0.593 61.703 62.300 -0.007 0.000 0.910 48 V CB 1.755 33.566 31.823 -0.020 0.000 1.008 48 V HN 0.767 nan 8.190 nan 0.000 0.424 49 L N 2.859 124.075 121.223 -0.012 0.000 2.313 49 L HA 1.053 5.393 4.340 0.000 0.000 0.268 49 L C 0.051 176.904 176.870 -0.029 0.000 1.010 49 L CA -0.272 54.559 54.840 -0.014 0.000 0.814 49 L CB 1.938 44.001 42.059 0.006 0.000 1.304 49 L HN 0.982 nan 8.230 nan 0.000 0.441 50 A N 0.958 123.758 122.820 -0.034 0.000 2.585 50 A HA 0.682 5.002 4.320 0.000 0.000 0.299 50 A C -2.018 175.539 177.584 -0.044 0.000 1.047 50 A CA -0.533 51.480 52.037 -0.041 0.000 0.723 50 A CB 0.802 19.779 19.000 -0.038 0.000 1.275 50 A HN 0.396 nan 8.150 nan 0.000 0.408 51 V N 0.926 120.810 119.914 -0.049 0.000 2.841 51 V HA 0.595 4.715 4.120 0.000 0.000 0.310 51 V C -0.952 175.115 176.094 -0.045 0.000 1.090 51 V CA -0.565 61.705 62.300 -0.051 0.000 0.930 51 V CB 2.206 33.988 31.823 -0.068 0.000 1.014 51 V HN 0.949 nan 8.190 nan 0.000 0.425 52 D N 2.925 123.302 120.400 -0.039 0.000 2.518 52 D HA 0.299 4.939 4.640 0.000 0.000 0.230 52 D C 0.494 176.776 176.300 -0.030 0.000 1.138 52 D CA -0.434 53.547 54.000 -0.032 0.000 0.964 52 D CB 0.222 41.005 40.800 -0.028 0.000 1.011 52 D HN 0.442 nan 8.370 nan 0.000 0.517 53 R N 1.481 121.962 120.500 -0.033 0.000 2.697 53 R HA 0.133 4.473 4.340 0.000 0.000 0.265 53 R C 0.758 177.047 176.300 -0.020 0.000 1.009 53 R CA 0.272 56.356 56.100 -0.027 0.000 1.099 53 R CB 0.625 30.909 30.300 -0.027 0.000 0.965 53 R HN 0.252 nan 8.270 nan 0.000 0.428 54 R N 2.378 122.869 120.500 -0.015 0.000 2.865 54 R HA 0.208 4.548 4.340 0.000 0.000 0.370 54 R C -0.409 175.886 176.300 -0.008 0.000 1.168 54 R CA -0.262 55.832 56.100 -0.011 0.000 1.058 54 R CB 0.090 30.384 30.300 -0.009 0.000 1.419 54 R HN 0.552 nan 8.270 nan 0.000 0.580 55 I N 1.893 122.459 120.570 -0.008 0.000 3.197 55 I HA -0.195 3.975 4.170 0.000 0.000 0.293 55 I C 1.757 177.872 176.117 -0.004 0.000 1.227 55 I CA 0.309 61.606 61.300 -0.005 0.000 1.369 55 I CB 0.032 38.029 38.000 -0.005 0.000 1.441 55 I HN 0.390 nan 8.210 nan 0.000 0.539 56 T N 1.633 116.186 114.554 -0.002 0.000 2.634 56 T HA -0.093 4.257 4.350 0.000 0.000 0.243 56 T C 1.139 175.839 174.700 -0.001 0.000 1.121 56 T CA 0.570 62.669 62.100 -0.001 0.000 1.315 56 T CB -0.303 68.565 68.868 -0.000 0.000 0.944 56 T HN 0.559 nan 8.240 nan 0.000 0.402 57 S N 2.091 117.791 115.700 0.001 0.000 2.558 57 S HA 0.053 4.523 4.470 0.000 0.000 0.287 57 S C 0.365 174.966 174.600 0.001 0.000 1.321 57 S CA -0.452 57.749 58.200 0.001 0.000 1.048 57 S CB 0.215 63.416 63.200 0.002 0.000 0.844 57 S HN 0.644 nan 8.310 nan 0.000 0.512 58 K N 3.592 123.992 120.400 0.001 0.000 2.570 58 K HA 0.351 4.671 4.320 0.000 0.000 0.210 58 K C -0.043 176.558 176.600 0.002 0.000 1.048 58 K CA 0.096 56.384 56.287 0.001 0.000 1.167 58 K CB 0.022 32.522 32.500 -0.000 0.000 0.892 58 K HN 0.361 nan 8.250 nan 0.000 0.480 59 L N 0.397 121.622 121.223 0.003 0.000 2.667 59 L HA 0.181 4.521 4.340 0.000 0.000 0.232 59 L C -0.443 176.430 176.870 0.005 0.000 1.138 59 L CA -0.024 54.818 54.840 0.004 0.000 0.921 59 L CB 0.450 42.512 42.059 0.004 0.000 1.180 59 L HN 0.019 nan 8.230 nan 0.000 0.487 60 V N -0.644 119.273 119.914 0.005 0.000 2.350 60 V HA 0.270 4.390 4.120 0.000 0.000 0.285 60 V C 0.511 176.609 176.094 0.007 0.000 1.014 60 V CA -1.394 60.910 62.300 0.007 0.000 0.831 60 V CB 1.279 33.106 31.823 0.007 0.000 1.000 60 V HN 0.114 nan 8.190 nan 0.000 0.433 61 K N 3.622 124.027 120.400 0.008 0.000 2.405 61 K HA 0.107 4.427 4.320 0.000 0.000 0.276 61 K C 1.000 177.605 176.600 0.009 0.000 1.099 61 K CA 0.058 56.350 56.287 0.009 0.000 1.120 61 K CB 0.293 32.799 32.500 0.011 0.000 0.877 61 K HN 0.690 nan 8.250 nan 0.000 0.472 62 I N 4.182 124.755 120.570 0.006 0.000 3.010 62 I HA -0.246 3.924 4.170 0.000 0.000 0.271 62 I C 1.699 177.819 176.117 0.006 0.000 1.293 62 I CA 0.493 61.795 61.300 0.003 0.000 1.452 62 I CB -0.255 37.744 38.000 -0.002 0.000 1.082 62 I HN 0.492 nan 8.210 nan 0.000 0.484 63 R N 0.545 121.052 120.500 0.012 0.000 2.236 63 R HA -0.017 4.323 4.340 0.000 0.000 0.208 63 R C 2.321 178.639 176.300 0.030 0.000 1.036 63 R CA 1.279 57.391 56.100 0.020 0.000 1.001 63 R CB -0.990 29.323 30.300 0.023 0.000 0.896 63 R HN 0.490 nan 8.270 nan 0.000 0.464 64 S N 0.520 116.238 115.700 0.029 0.000 2.439 64 S HA 0.064 4.534 4.470 0.000 0.000 0.224 64 S C 1.440 176.066 174.600 0.044 0.000 1.029 64 S CA -0.197 58.028 58.200 0.041 0.000 0.946 64 S CB -0.310 62.910 63.200 0.034 0.000 0.797 64 S HN 0.310 nan 8.310 nan 0.000 0.504 65 I N 2.815 123.398 120.570 0.023 0.000 2.928 65 I HA 0.067 4.237 4.170 0.000 0.000 0.301 65 I C -0.295 175.813 176.117 -0.014 0.000 1.049 65 I CA 0.071 61.377 61.300 0.010 0.000 2.558 65 I CB -0.648 37.350 38.000 -0.004 0.000 1.646 65 I HN 0.276 nan 8.210 nan 0.000 1.158 66 E N 4.057 124.266 120.200 0.016 0.000 2.417 66 E HA -0.075 4.275 4.350 0.000 0.000 0.261 66 E C 0.406 176.835 176.600 -0.284 0.000 1.000 66 E CA 0.111 56.464 56.400 -0.077 0.000 0.919 66 E CB 0.873 30.687 29.700 0.190 0.000 0.955 66 E HN 0.337 nan 8.360 nan 0.000 0.455 67 K N 2.934 123.104 120.400 -0.383 0.000 2.438 67 K HA 0.182 4.502 4.320 0.000 0.000 0.206 67 K C -0.586 175.711 176.600 -0.505 0.000 1.081 67 K CA 0.033 56.102 56.287 -0.363 0.000 1.053 67 K CB 0.668 33.062 32.500 -0.178 0.000 0.908 67 K HN 0.449 nan 8.250 nan 0.000 0.556 68 I N -1.639 118.518 120.570 -0.688 0.000 2.752 68 I HA 0.522 4.692 4.170 0.000 0.000 0.295 68 I C -1.313 174.469 176.117 -0.558 0.000 1.219 68 I CA -0.940 60.061 61.300 -0.497 0.000 1.030 68 I CB 1.187 39.088 38.000 -0.165 0.000 1.259 68 I HN -0.257 nan 8.210 nan 0.000 0.423 69 F N 2.795 122.757 119.950 0.021 0.000 2.556 69 F HA 0.513 5.040 4.527 0.000 0.000 0.314 69 F C 0.412 176.153 175.800 -0.098 0.000 1.106 69 F CA -0.605 57.379 58.000 -0.027 0.000 0.911 69 F CB 1.912 40.884 39.000 -0.047 0.000 1.190 69 F HN 0.628 nan 8.300 nan 0.000 0.448 70 Q N 2.759 122.542 119.800 -0.028 0.000 2.293 70 Q HA 0.362 4.702 4.340 0.000 0.000 0.251 70 Q C -0.135 175.760 176.000 -0.175 0.000 0.930 70 Q CA -0.073 55.520 55.803 -0.349 0.000 0.893 70 Q CB 0.875 29.139 28.738 -0.790 0.000 1.215 70 Q HN 0.709 nan 8.270 nan 0.000 0.425 71 I N 1.456 121.920 120.570 -0.177 0.000 4.323 71 I HA 0.297 4.467 4.170 0.000 0.000 0.328 71 I C -0.003 176.048 176.117 -0.109 0.000 1.310 71 I CA 0.398 61.628 61.300 -0.117 0.000 1.186 71 I CB 0.216 38.164 38.000 -0.086 0.000 1.130 71 I HN 0.636 nan 8.210 nan 0.000 0.411 72 D N -0.188 120.127 120.400 -0.141 0.000 2.713 72 D HA 0.139 4.779 4.640 0.000 0.000 0.306 72 D C -0.318 175.972 176.300 -0.017 0.000 1.299 72 D CA -0.331 53.653 54.000 -0.027 0.000 0.823 72 D CB 1.370 42.235 40.800 0.107 0.000 1.353 72 D HN -0.235 nan 8.370 nan 0.000 0.447 73 D N -1.128 119.341 120.400 0.115 0.000 2.354 73 D HA -0.134 4.506 4.640 0.000 0.000 0.216 73 D C 1.019 177.425 176.300 0.177 0.000 0.970 73 D CA 1.194 55.258 54.000 0.107 0.000 0.905 73 D CB 0.140 41.003 40.800 0.105 0.000 0.903 73 D HN 0.334 nan 8.370 nan 0.000 0.508 74 H N -2.356 116.714 119.070 0.000 0.000 3.367 74 H HA 0.381 4.937 4.556 0.000 0.000 0.257 74 H C -0.701 174.647 175.328 0.033 0.000 1.201 74 H CA -0.138 55.930 56.048 0.034 0.000 1.102 74 H CB -0.301 29.479 29.762 0.029 0.000 1.656 74 H HN -0.116 nan 8.280 nan 0.000 0.662 75 V N 0.869 120.523 119.914 -0.433 0.000 2.852 75 V HA 0.708 4.828 4.120 0.000 0.000 0.300 75 V C -0.691 175.277 176.094 -0.210 0.000 1.205 75 V CA -0.242 61.848 62.300 -0.350 0.000 0.940 75 V CB 1.463 32.970 31.823 -0.527 0.000 1.047 75 V HN 0.755 nan 8.190 nan 0.000 0.429 76 A N 3.018 125.786 122.820 -0.086 0.000 2.583 76 A HA 1.110 5.430 4.320 0.000 0.000 0.289 76 A C -0.832 176.770 177.584 0.030 0.000 1.151 76 A CA -0.157 51.850 52.037 -0.051 0.000 0.695 76 A CB 2.134 21.082 19.000 -0.087 0.000 1.290 76 A HN 2.116 nan 8.150 nan 0.000 0.419 77 A N -0.838 122.014 122.820 0.054 0.000 2.587 77 A HA 0.923 5.243 4.320 0.000 0.000 0.293 77 A C -0.483 177.125 177.584 0.040 0.000 1.087 77 A CA 0.035 52.108 52.037 0.060 0.000 0.692 77 A CB 1.250 20.287 19.000 0.062 0.000 1.291 77 A HN 2.501 nan 8.150 nan 0.000 0.407 78 A N 0.617 123.443 122.820 0.010 0.000 2.350 78 A HA 0.841 5.161 4.320 0.000 0.000 0.324 78 A C 0.169 177.730 177.584 -0.039 0.000 1.118 78 A CA 0.060 52.063 52.037 -0.056 0.000 0.783 78 A CB 0.731 19.700 19.000 -0.052 0.000 1.236 78 A HN 1.699 nan 8.150 nan 0.000 0.457 79 T N -0.742 113.758 114.554 -0.089 0.000 2.907 79 T HA 0.710 5.060 4.350 0.000 0.000 0.284 79 T C -0.095 174.589 174.700 -0.027 0.000 1.004 79 T CA -0.574 61.509 62.100 -0.029 0.000 1.063 79 T CB 1.423 70.292 68.868 0.001 0.000 0.992 79 T HN 1.060 nan 8.240 nan 0.000 0.483 80 S N 0.861 116.564 115.700 0.004 0.000 2.649 80 S HA 0.719 5.189 4.470 0.000 0.000 0.274 80 S C -0.052 174.562 174.600 0.024 0.000 1.176 80 S CA 0.345 58.548 58.200 0.005 0.000 0.988 80 S CB 0.473 63.672 63.200 -0.002 0.000 1.071 80 S HN 1.740 nan 8.310 nan 0.000 0.478 81 G N 2.977 111.792 108.800 0.026 0.000 2.292 81 G HA2 0.119 4.079 3.960 0.000 0.000 0.194 81 G HA3 0.119 4.079 3.960 0.000 0.000 0.194 81 G C -1.732 173.193 174.900 0.042 0.000 1.329 81 G CA -0.318 44.806 45.100 0.040 0.000 1.100 81 G HN 1.263 nan 8.290 nan 0.000 0.470 82 L N 0.828 122.084 121.223 0.055 0.000 2.265 82 L HA 0.600 4.940 4.340 0.000 0.000 0.288 82 L C 1.620 178.524 176.870 0.058 0.000 1.058 82 L CA -0.544 54.329 54.840 0.054 0.000 0.809 82 L CB 0.217 42.313 42.059 0.062 0.000 1.179 82 L HN 0.414 nan 8.230 nan 0.000 0.429 83 V N 3.665 123.612 119.914 0.055 0.000 2.828 83 V HA -0.293 3.827 4.120 0.000 0.000 0.260 83 V C 2.668 178.798 176.094 0.061 0.000 1.101 83 V CA 1.989 64.331 62.300 0.070 0.000 1.123 83 V CB -0.284 31.582 31.823 0.072 0.000 0.704 83 V HN 1.054 nan 8.190 nan 0.000 0.493 84 A N 0.233 123.085 122.820 0.053 0.000 1.869 84 A HA -0.289 4.031 4.320 0.000 0.000 0.218 84 A C 1.884 179.488 177.584 0.034 0.000 1.203 84 A CA 2.394 54.459 52.037 0.047 0.000 0.638 84 A CB -0.659 18.377 19.000 0.060 0.000 0.831 84 A HN 0.557 nan 8.150 nan 0.000 0.450 85 D N -0.665 119.762 120.400 0.045 0.000 2.349 85 D HA 0.323 4.963 4.640 0.000 0.000 0.224 85 D C 1.812 178.074 176.300 -0.064 0.000 1.029 85 D CA 0.807 54.808 54.000 0.002 0.000 0.879 85 D CB -0.099 40.763 40.800 0.103 0.000 0.906 85 D HN 0.443 nan 8.370 nan 0.000 0.528 86 A N 1.305 124.132 122.820 0.012 0.000 1.819 86 A HA -0.158 4.162 4.320 0.000 0.000 0.215 86 A C 2.113 179.702 177.584 0.008 0.000 1.226 86 A CA 0.955 53.033 52.037 0.068 0.000 0.608 86 A CB -0.440 18.673 19.000 0.187 0.000 0.877 86 A HN 0.045 nan 8.150 nan 0.000 0.452 87 R N -0.404 120.093 120.500 -0.005 0.000 2.162 87 R HA -0.238 4.102 4.340 0.000 0.000 0.245 87 R C 2.103 178.270 176.300 -0.222 0.000 1.129 87 R CA 2.486 58.461 56.100 -0.210 0.000 0.940 87 R CB -1.332 28.879 30.300 -0.149 0.000 0.875 87 R HN 0.594 nan 8.270 nan 0.000 0.437 88 V N -0.488 119.325 119.914 -0.168 0.000 2.317 88 V HA -0.246 3.874 4.120 0.000 0.000 0.251 88 V C 2.183 178.117 176.094 -0.267 0.000 1.065 88 V CA 1.870 64.056 62.300 -0.190 0.000 1.049 88 V CB -0.775 30.954 31.823 -0.155 0.000 0.651 88 V HN 0.128 nan 8.190 nan 0.000 0.450 89 L N 0.168 121.191 121.223 -0.334 0.000 2.201 89 L HA 0.021 4.361 4.340 0.000 0.000 0.212 89 L C 2.270 179.001 176.870 -0.231 0.000 1.105 89 L CA 2.224 56.847 54.840 -0.362 0.000 0.775 89 L CB -0.665 41.147 42.059 -0.412 0.000 0.913 89 L HN 0.651 nan 8.230 nan 0.000 0.440 90 I N -3.475 116.964 120.570 -0.218 0.000 2.628 90 I HA 0.039 4.209 4.170 0.000 0.000 0.255 90 I C 1.602 177.577 176.117 -0.237 0.000 1.119 90 I CA 1.099 62.272 61.300 -0.212 0.000 1.448 90 I CB -0.621 37.237 38.000 -0.237 0.000 1.133 90 I HN -0.088 nan 8.210 nan 0.000 0.438 91 D N 0.805 121.042 120.400 -0.272 0.000 2.389 91 D HA -0.152 4.488 4.640 0.000 0.000 0.221 91 D C 1.954 178.167 176.300 -0.146 0.000 0.974 91 D CA 0.884 54.759 54.000 -0.209 0.000 0.923 91 D CB -0.088 40.596 40.800 -0.192 0.000 0.892 91 D HN 0.423 nan 8.370 nan 0.000 0.518 92 R N -0.507 119.904 120.500 -0.150 0.000 2.369 92 R HA 0.352 4.692 4.340 0.000 0.000 0.210 92 R C 1.483 177.722 176.300 -0.101 0.000 0.881 92 R CA 0.735 56.766 56.100 -0.116 0.000 1.031 92 R CB -0.074 30.146 30.300 -0.134 0.000 1.184 92 R HN -0.067 nan 8.270 nan 0.000 0.581 93 A N 0.915 123.666 122.820 -0.115 0.000 1.898 93 A HA 0.060 4.380 4.320 0.000 0.000 0.214 93 A C 1.874 179.416 177.584 -0.071 0.000 1.183 93 A CA 0.840 52.825 52.037 -0.087 0.000 0.622 93 A CB -0.315 18.634 19.000 -0.085 0.000 0.824 93 A HN 0.294 nan 8.150 nan 0.000 0.444 94 R N -1.131 119.317 120.500 -0.088 0.000 2.249 94 R HA -0.064 4.276 4.340 0.000 0.000 0.230 94 R C 1.750 178.022 176.300 -0.046 0.000 1.121 94 R CA 1.118 57.174 56.100 -0.074 0.000 0.997 94 R CB -0.311 29.928 30.300 -0.102 0.000 0.867 94 R HN 0.492 nan 8.270 nan 0.000 0.465 95 L N -0.053 121.142 121.223 -0.047 0.000 2.200 95 L HA 0.018 4.358 4.340 0.000 0.000 0.200 95 L C 1.979 178.852 176.870 0.005 0.000 1.072 95 L CA 1.302 56.128 54.840 -0.024 0.000 0.787 95 L CB -0.003 42.035 42.059 -0.035 0.000 0.957 95 L HN -0.120 nan 8.230 nan 0.000 0.459 96 E N -0.273 119.927 120.200 0.001 0.000 2.204 96 E HA -0.176 4.174 4.350 0.000 0.000 0.195 96 E C 2.040 178.683 176.600 0.071 0.000 0.990 96 E CA 1.176 57.596 56.400 0.033 0.000 0.821 96 E CB -0.083 29.626 29.700 0.016 0.000 0.750 96 E HN 0.553 nan 8.360 nan 0.000 0.477 97 A N -0.013 122.833 122.820 0.043 0.000 1.897 97 A HA -0.145 4.175 4.320 0.000 0.000 0.215 97 A C 1.970 179.630 177.584 0.128 0.000 1.181 97 A CA 1.137 53.211 52.037 0.062 0.000 0.620 97 A CB -0.207 18.803 19.000 0.017 0.000 0.821 97 A HN 0.136 nan 8.150 nan 0.000 0.443 98 Q N -0.579 119.275 119.800 0.089 0.000 2.302 98 Q HA 0.157 4.497 4.340 0.000 0.000 0.202 98 Q C 2.028 178.083 176.000 0.092 0.000 0.936 98 Q CA 0.472 56.327 55.803 0.087 0.000 0.886 98 Q CB -0.301 28.464 28.738 0.044 0.000 0.986 98 Q HN 0.734 nan 8.270 nan 0.000 0.487 99 I N 0.279 120.901 120.570 0.086 0.000 2.118 99 I HA -0.366 3.804 4.170 0.000 0.000 0.241 99 I C 2.295 178.484 176.117 0.119 0.000 1.070 99 I CA 1.693 63.039 61.300 0.077 0.000 1.327 99 I CB -0.383 37.660 38.000 0.071 0.000 1.034 99 I HN 0.154 nan 8.210 nan 0.000 0.405 100 Y N 1.409 121.754 120.300 0.075 0.000 2.114 100 Y HA -0.311 4.239 4.550 0.000 0.000 0.282 100 Y C 2.679 178.679 175.900 0.168 0.000 1.165 100 Y CA 1.735 59.925 58.100 0.151 0.000 1.148 100 Y CB -0.232 38.305 38.460 0.129 0.000 0.972 100 Y HN -0.014 nan 8.280 nan 0.000 0.504 101 R N 0.514 121.215 120.500 0.334 0.000 2.377 101 R HA -0.116 4.224 4.340 0.000 0.000 0.207 101 R C 1.735 178.089 176.300 0.090 0.000 1.075 101 R CA 1.217 57.449 56.100 0.221 0.000 1.035 101 R CB -0.338 30.063 30.300 0.168 0.000 0.857 101 R HN 0.622 nan 8.270 nan 0.000 0.475 102 L N -0.963 120.283 121.223 0.038 0.000 2.749 102 L HA 0.172 4.512 4.340 0.000 0.000 0.242 102 L C 0.639 177.457 176.870 -0.087 0.000 1.103 102 L CA 0.391 55.223 54.840 -0.013 0.000 0.906 102 L CB 0.737 42.792 42.059 -0.007 0.000 1.228 102 L HN 0.016 nan 8.230 nan 0.000 0.517 103 T N -3.693 110.765 114.554 -0.159 0.000 3.243 103 T HA 0.281 4.631 4.350 0.000 0.000 0.264 103 T C 0.220 174.517 174.700 -0.672 0.000 1.000 103 T CA -0.125 61.758 62.100 -0.362 0.000 0.901 103 T CB 0.017 68.650 68.868 -0.393 0.000 1.083 103 T HN 0.404 nan 8.240 nan 0.000 0.559 104 Y N -0.242 119.920 120.300 -0.230 0.000 3.004 104 Y HA 0.447 4.997 4.550 0.000 0.000 0.236 104 Y C 1.981 177.819 175.900 -0.104 0.000 1.097 104 Y CA 0.075 58.041 58.100 -0.223 0.000 1.351 104 Y CB 0.084 38.282 38.460 -0.437 0.000 1.406 104 Y HN 0.293 nan 8.280 nan 0.000 0.460 105 G N 0.339 109.204 108.800 0.108 0.000 2.307 105 G HA2 -0.205 3.755 3.960 0.000 0.000 0.210 105 G HA3 -0.205 3.755 3.960 0.000 0.000 0.210 105 G C 0.006 174.970 174.900 0.107 0.000 1.005 105 G CA -0.075 45.075 45.100 0.082 0.000 0.634 105 G HN 0.221 nan 8.290 nan 0.000 0.496 106 E N 2.069 122.368 120.200 0.165 0.000 2.265 106 E HA 0.282 4.632 4.350 0.000 0.000 0.272 106 E C 0.051 176.764 176.600 0.188 0.000 1.067 106 E CA -0.213 56.286 56.400 0.166 0.000 0.900 106 E CB 0.438 30.262 29.700 0.206 0.000 1.017 106 E HN 0.491 nan 8.360 nan 0.000 0.431 107 E N 2.574 122.780 120.200 0.011 0.000 3.025 107 E HA -0.152 4.198 4.350 0.000 0.000 0.248 107 E C 0.220 176.788 176.600 -0.054 0.000 0.938 107 E CA 0.264 56.579 56.400 -0.141 0.000 0.958 107 E CB 0.281 29.645 29.700 -0.560 0.000 0.898 107 E HN 0.466 nan 8.360 nan 0.000 0.537 108 I N 3.327 123.919 120.570 0.037 0.000 2.742 108 I HA -0.099 4.071 4.170 0.000 0.000 0.287 108 I C 0.599 176.615 176.117 -0.168 0.000 1.186 108 I CA 0.376 61.503 61.300 -0.289 0.000 1.417 108 I CB 0.504 38.274 38.000 -0.384 0.000 1.377 108 I HN 0.394 nan 8.210 nan 0.000 0.556 109 S N 5.878 121.395 115.700 -0.306 0.000 2.554 109 S HA 0.001 4.471 4.470 0.000 0.000 0.290 109 S C 1.236 175.776 174.600 -0.100 0.000 1.309 109 S CA -0.051 58.071 58.200 -0.131 0.000 1.047 109 S CB 0.399 63.507 63.200 -0.155 0.000 0.828 109 S HN 0.585 nan 8.310 nan 0.000 0.509 110 I N 3.054 123.626 120.570 0.004 0.000 2.277 110 I HA -0.060 4.110 4.170 0.000 0.000 0.243 110 I C 2.502 178.562 176.117 -0.095 0.000 1.094 110 I CA 1.098 62.408 61.300 0.018 0.000 1.393 110 I CB -0.513 37.596 38.000 0.182 0.000 1.078 110 I HN 0.797 nan 8.210 nan 0.000 0.417 111 E N 1.082 121.236 120.200 -0.077 0.000 2.160 111 E HA -0.249 4.101 4.350 0.000 0.000 0.195 111 E C 2.246 178.669 176.600 -0.294 0.000 0.991 111 E CA 1.348 57.565 56.400 -0.306 0.000 0.810 111 E CB 0.155 29.808 29.700 -0.079 0.000 0.742 111 E HN 0.259 nan 8.360 nan 0.000 0.466 112 M N 0.299 119.777 119.600 -0.203 0.000 2.081 112 M HA -0.075 4.405 4.480 0.000 0.000 0.261 112 M C 2.341 178.524 176.300 -0.195 0.000 1.075 112 M CA 0.841 56.029 55.300 -0.187 0.000 1.133 112 M CB -1.360 31.118 32.600 -0.203 0.000 1.330 112 M HN 0.262 nan 8.290 nan 0.000 0.414 113 L N 0.891 121.990 121.223 -0.207 0.000 2.010 113 L HA -0.218 4.122 4.340 0.000 0.000 0.219 113 L C 2.385 179.161 176.870 -0.157 0.000 1.077 113 L CA 2.565 57.308 54.840 -0.162 0.000 0.773 113 L CB -1.337 40.638 42.059 -0.141 0.000 0.892 113 L HN 0.304 nan 8.230 nan 0.000 0.436 114 A N -0.461 122.223 122.820 -0.228 0.000 1.852 114 A HA -0.299 4.021 4.320 0.000 0.000 0.217 114 A C 2.100 179.564 177.584 -0.199 0.000 1.215 114 A CA 2.198 54.081 52.037 -0.258 0.000 0.641 114 A CB -0.864 17.813 19.000 -0.539 0.000 0.838 114 A HN 0.529 nan 8.150 nan 0.000 0.450 115 K N -0.869 119.393 120.400 -0.229 0.000 2.737 115 K HA -0.139 4.181 4.320 0.000 0.000 0.206 115 K C 1.198 177.751 176.600 -0.078 0.000 0.986 115 K CA 1.110 57.311 56.287 -0.142 0.000 1.006 115 K CB -0.064 32.354 32.500 -0.136 0.000 0.824 115 K HN 0.346 nan 8.250 nan 0.000 0.484 116 K N 0.669 121.025 120.400 -0.074 0.000 2.378 116 K HA 0.050 4.370 4.320 0.000 0.000 0.222 116 K C 1.649 178.235 176.600 -0.023 0.000 1.178 116 K CA 0.126 56.392 56.287 -0.034 0.000 0.827 116 K CB -0.058 32.423 32.500 -0.031 0.000 1.412 116 K HN 0.028 nan 8.250 nan 0.000 0.443 117 I N 0.047 120.592 120.570 -0.041 0.000 2.614 117 I HA -0.121 4.049 4.170 0.000 0.000 0.258 117 I C 1.642 177.754 176.117 -0.008 0.000 1.189 117 I CA 1.300 62.576 61.300 -0.040 0.000 1.462 117 I CB -1.570 36.386 38.000 -0.074 0.000 1.092 117 I HN 0.165 nan 8.210 nan 0.000 0.442 118 C N 1.432 120.723 119.300 -0.015 0.000 2.626 118 C HA 0.092 4.552 4.460 0.000 0.000 0.266 118 C C 2.031 177.037 174.990 0.028 0.000 1.317 118 C CA 0.198 59.222 59.018 0.009 0.000 1.716 118 C CB -1.211 26.516 27.740 -0.023 0.000 1.819 118 C HN 0.481 nan 8.230 nan 0.000 0.578 119 D N 0.743 121.157 120.400 0.024 0.000 2.197 119 D HA 0.057 4.697 4.640 0.000 0.000 0.212 119 D C 1.903 178.254 176.300 0.084 0.000 0.963 119 D CA 1.006 55.034 54.000 0.046 0.000 0.864 119 D CB -0.186 40.632 40.800 0.030 0.000 1.009 119 D HN 0.404 nan 8.370 nan 0.000 0.479 120 I N 0.852 121.472 120.570 0.083 0.000 2.127 120 I HA -0.283 3.887 4.170 0.000 0.000 0.241 120 I C 2.281 178.512 176.117 0.189 0.000 1.075 120 I CA 1.169 62.545 61.300 0.125 0.000 1.334 120 I CB -0.224 37.820 38.000 0.074 0.000 1.040 120 I HN -0.101 nan 8.210 nan 0.000 0.405 121 K N 0.336 120.863 120.400 0.212 0.000 2.173 121 K HA -0.272 4.048 4.320 0.000 0.000 0.207 121 K C 2.263 178.951 176.600 0.148 0.000 1.046 121 K CA 1.433 57.878 56.287 0.264 0.000 0.929 121 K CB -0.110 32.545 32.500 0.259 0.000 0.720 121 K HN 0.287 nan 8.250 nan 0.000 0.453 122 Q N -0.176 119.705 119.800 0.135 0.000 2.212 122 Q HA -0.012 4.328 4.340 0.000 0.000 0.199 122 Q C 1.798 177.895 176.000 0.161 0.000 0.950 122 Q CA 1.403 57.278 55.803 0.119 0.000 0.863 122 Q CB 0.025 28.820 28.738 0.095 0.000 0.944 122 Q HN 0.333 nan 8.270 nan 0.000 0.465 123 A N -0.289 122.651 122.820 0.199 0.000 1.969 123 A HA -0.129 4.191 4.320 0.000 0.000 0.218 123 A C 1.601 179.367 177.584 0.304 0.000 1.169 123 A CA 0.785 52.976 52.037 0.257 0.000 0.635 123 A CB -0.908 18.204 19.000 0.186 0.000 0.810 123 A HN 0.493 nan 8.150 nan 0.000 0.445 124 Y N 0.186 120.475 120.300 -0.018 0.000 2.619 124 Y HA -0.061 4.489 4.550 0.000 0.000 0.308 124 Y C 2.190 178.032 175.900 -0.097 0.000 1.192 124 Y CA 0.789 58.800 58.100 -0.148 0.000 1.319 124 Y CB 0.035 38.173 38.460 -0.537 0.000 1.030 124 Y HN 0.320 nan 8.280 nan 0.000 0.517 125 T N -0.977 113.647 114.554 0.116 0.000 3.021 125 T HA -0.107 4.243 4.350 0.000 0.000 0.245 125 T C 1.375 176.112 174.700 0.063 0.000 1.028 125 T CA 0.799 62.942 62.100 0.072 0.000 1.139 125 T CB 0.070 68.985 68.868 0.077 0.000 0.884 125 T HN 0.441 nan 8.240 nan 0.000 0.457 126 Q N 0.354 120.198 119.800 0.073 0.000 2.186 126 Q HA 0.290 4.630 4.340 0.000 0.000 0.241 126 Q C -0.739 175.130 176.000 -0.218 0.000 0.849 126 Q CA -0.298 55.480 55.803 -0.043 0.000 1.053 126 Q CB -0.002 28.687 28.738 -0.082 0.000 1.146 126 Q HN 0.444 nan 8.270 nan 0.000 0.475 127 H N -0.487 118.559 119.070 -0.040 0.000 2.690 127 H HA 0.484 5.040 4.556 0.000 0.000 0.368 127 H C -0.047 175.228 175.328 -0.087 0.000 1.150 127 H CA -0.347 55.661 56.048 -0.066 0.000 1.174 127 H CB 1.902 31.610 29.762 -0.090 0.000 1.684 127 H HN 0.385 nan 8.280 nan 0.000 0.538 128 G N 1.109 109.938 108.800 0.049 0.000 2.093 128 G HA2 0.255 4.215 3.960 0.000 0.000 0.257 128 G HA3 0.255 4.215 3.960 0.000 0.000 0.257 128 G C 0.789 175.670 174.900 -0.031 0.000 1.004 128 G CA 0.465 45.565 45.100 0.001 0.000 0.949 128 G HN 1.095 nan 8.290 nan 0.000 0.400 129 G N -0.219 108.558 108.800 -0.038 0.000 2.392 129 G HA2 0.193 4.153 3.960 0.000 0.000 0.290 129 G HA3 0.193 4.153 3.960 0.000 0.000 0.290 129 G C -0.096 174.750 174.900 -0.090 0.000 1.032 129 G CA 0.377 45.447 45.100 -0.049 0.000 1.269 129 G HN 2.051 nan 8.290 nan 0.000 0.511 130 V N 2.129 121.978 119.914 -0.107 0.000 2.915 130 V HA 0.647 4.767 4.120 0.000 0.000 0.282 130 V C 0.010 176.026 176.094 -0.131 0.000 1.445 130 V CA -0.452 61.747 62.300 -0.168 0.000 0.953 130 V CB 1.567 33.161 31.823 -0.380 0.000 1.140 130 V HN 1.252 nan 8.190 nan 0.000 0.440 131 R N 5.945 126.406 120.500 -0.065 0.000 2.308 131 R HA 0.664 5.004 4.340 0.000 0.000 0.305 131 R C -2.660 173.617 176.300 -0.037 0.000 1.053 131 R CA -1.464 54.625 56.100 -0.018 0.000 0.957 131 R CB 0.779 31.094 30.300 0.025 0.000 1.022 131 R HN 0.440 nan 8.270 nan 0.000 0.461 132 P HA -0.098 nan 4.420 nan 0.000 0.269 132 P C -0.875 176.374 177.300 -0.085 0.000 1.211 132 P CA 0.220 63.245 63.100 -0.125 0.000 0.781 132 P CB 0.308 31.997 31.700 -0.018 0.000 0.877 133 F N -0.044 119.974 119.950 0.113 0.000 2.412 133 F HA 0.288 4.815 4.527 0.000 0.000 0.348 133 F C 1.759 177.590 175.800 0.051 0.000 1.102 133 F CA -0.399 57.635 58.000 0.056 0.000 1.196 133 F CB 0.348 39.338 39.000 -0.016 0.000 1.144 133 F HN 0.255 nan 8.300 nan 0.000 0.541 134 G N 2.924 111.872 108.800 0.246 0.000 3.213 134 G HA2 0.391 4.351 3.960 0.000 0.000 0.263 134 G HA3 0.391 4.351 3.960 0.000 0.000 0.263 134 G C -0.931 174.045 174.900 0.126 0.000 0.829 134 G CA -0.102 45.089 45.100 0.151 0.000 1.983 134 G HN 0.601 nan 8.290 nan 0.000 0.616 135 V N -0.583 119.410 119.914 0.132 0.000 3.023 135 V HA 0.751 4.871 4.120 0.000 0.000 0.294 135 V C -1.040 175.104 176.094 0.084 0.000 1.324 135 V CA -0.713 61.642 62.300 0.093 0.000 0.979 135 V CB 1.966 33.830 31.823 0.069 0.000 1.093 135 V HN 0.266 nan 8.190 nan 0.000 0.434 136 S N 5.517 121.254 115.700 0.062 0.000 2.537 136 S HA 0.865 5.335 4.470 0.000 0.000 0.301 136 S C -0.702 173.929 174.600 0.051 0.000 1.092 136 S CA -0.590 57.646 58.200 0.060 0.000 1.048 136 S CB 1.527 64.761 63.200 0.056 0.000 1.053 136 S HN 0.745 nan 8.310 nan 0.000 0.501 137 L N 2.353 123.611 121.223 0.059 0.000 2.319 137 L HA 0.646 4.986 4.340 0.000 0.000 0.267 137 L C -1.113 175.801 176.870 0.075 0.000 1.011 137 L CA -0.780 54.093 54.840 0.056 0.000 0.818 137 L CB 1.260 43.348 42.059 0.049 0.000 1.316 137 L HN 0.389 nan 8.230 nan 0.000 0.432 138 L N 3.413 124.675 121.223 0.064 0.000 2.342 138 L HA 0.532 4.872 4.340 0.000 0.000 0.276 138 L C -0.925 175.995 176.870 0.084 0.000 0.997 138 L CA -0.245 54.642 54.840 0.078 0.000 0.838 138 L CB 1.603 43.686 42.059 0.040 0.000 1.224 138 L HN 0.430 nan 8.230 nan 0.000 0.416 139 I N 3.121 123.771 120.570 0.133 0.000 2.330 139 I HA 0.722 4.892 4.170 0.000 0.000 0.289 139 I C 0.144 176.348 176.117 0.145 0.000 1.001 139 I CA -0.193 61.189 61.300 0.137 0.000 1.193 139 I CB 1.673 39.773 38.000 0.166 0.000 1.345 139 I HN 0.625 nan 8.210 nan 0.000 0.461 140 A N 4.410 127.278 122.820 0.080 0.000 2.527 140 A HA 1.038 5.358 4.320 0.000 0.000 0.293 140 A C -0.236 177.367 177.584 0.032 0.000 1.117 140 A CA -0.274 51.792 52.037 0.048 0.000 0.723 140 A CB 1.970 20.982 19.000 0.020 0.000 1.313 140 A HN 0.878 nan 8.150 nan 0.000 0.411 141 G N -0.778 108.036 108.800 0.023 0.000 2.335 141 G HA2 0.462 4.422 3.960 0.000 0.000 0.291 141 G HA3 0.462 4.422 3.960 0.000 0.000 0.291 141 G C -1.926 173.002 174.900 0.047 0.000 1.261 141 G CA -0.507 44.601 45.100 0.013 0.000 0.871 141 G HN 0.725 nan 8.290 nan 0.000 0.491 142 I N 1.814 122.438 120.570 0.090 0.000 2.371 142 I HA 0.316 4.486 4.170 0.000 0.000 0.282 142 I C -0.896 175.331 176.117 0.185 0.000 1.031 142 I CA -0.648 60.729 61.300 0.128 0.000 1.180 142 I CB 0.985 39.068 38.000 0.138 0.000 1.336 142 I HN 0.443 nan 8.210 nan 0.000 0.467 143 D N 7.748 128.223 120.400 0.124 0.000 2.639 143 D HA 0.160 4.800 4.640 0.000 0.000 0.233 143 D C -0.142 176.202 176.300 0.072 0.000 1.161 143 D CA -0.127 53.941 54.000 0.114 0.000 1.003 143 D CB 0.013 40.874 40.800 0.101 0.000 1.034 143 D HN 0.364 nan 8.370 nan 0.000 0.514 144 K N 2.528 122.966 120.400 0.065 0.000 5.420 144 K HA -0.226 4.094 4.320 0.000 0.000 0.407 144 K C 0.192 176.813 176.600 0.036 0.000 1.074 144 K CA 0.276 56.585 56.287 0.037 0.000 1.247 144 K CB -0.873 31.642 32.500 0.024 0.000 1.725 144 K HN 0.376 nan 8.250 nan 0.000 0.408 145 N N -1.036 117.687 118.700 0.037 0.000 2.922 145 N HA -0.231 4.509 4.740 0.000 0.000 0.231 145 N C 0.028 175.557 175.510 0.030 0.000 0.889 145 N CA 2.120 55.189 53.050 0.031 0.000 1.027 145 N CB -0.525 37.976 38.487 0.023 0.000 1.059 145 N HN 0.771 nan 8.380 nan 0.000 0.613 146 E N 0.782 121.003 120.200 0.035 0.000 2.055 146 E HA 0.639 4.989 4.350 0.000 0.000 0.274 146 E C -0.725 175.894 176.600 0.031 0.000 0.949 146 E CA -0.378 56.040 56.400 0.029 0.000 0.775 146 E CB 0.630 30.348 29.700 0.030 0.000 1.097 146 E HN 0.328 nan 8.360 nan 0.000 0.404 147 A N 5.617 128.449 122.820 0.019 0.000 2.276 147 A HA 0.683 5.003 4.320 0.000 0.000 0.300 147 A C -0.262 177.304 177.584 -0.030 0.000 1.235 147 A CA -0.452 51.592 52.037 0.012 0.000 0.867 147 A CB 0.404 19.415 19.000 0.018 0.000 1.137 147 A HN 0.714 nan 8.150 nan 0.000 0.527 148 R N 0.610 121.069 120.500 -0.068 0.000 2.855 148 R HA 0.755 5.095 4.340 0.000 0.000 0.266 148 R C -1.783 174.338 176.300 -0.297 0.000 1.034 148 R CA -0.896 55.077 56.100 -0.212 0.000 0.944 148 R CB 1.871 31.984 30.300 -0.312 0.000 1.219 148 R HN 0.588 nan 8.270 nan 0.000 0.474 149 L N 0.829 121.745 121.223 -0.513 0.000 2.436 149 L HA 0.617 4.957 4.340 0.000 0.000 0.268 149 L C -1.889 174.647 176.870 -0.556 0.000 0.974 149 L CA -0.300 54.319 54.840 -0.368 0.000 0.826 149 L CB 1.721 43.694 42.059 -0.144 0.000 1.291 149 L HN 0.462 nan 8.230 nan 0.000 0.406 150 F N 2.317 122.293 119.950 0.044 0.000 2.551 150 F HA 0.574 5.101 4.527 0.000 0.000 0.316 150 F C -0.161 175.685 175.800 0.077 0.000 1.089 150 F CA -0.558 57.461 58.000 0.032 0.000 0.915 150 F CB 2.070 41.067 39.000 -0.004 0.000 1.186 150 F HN 0.523 nan 8.300 nan 0.000 0.456 151 E N 1.355 121.734 120.200 0.300 0.000 2.171 151 E HA 0.514 4.864 4.350 0.000 0.000 0.271 151 E C -1.118 175.574 176.600 0.154 0.000 0.916 151 E CA -0.608 55.935 56.400 0.238 0.000 0.774 151 E CB 1.561 31.483 29.700 0.370 0.000 1.128 151 E HN 0.711 nan 8.360 nan 0.000 0.403 152 T N 1.101 115.723 114.554 0.114 0.000 2.895 152 T HA 0.430 4.780 4.350 0.000 0.000 0.283 152 T C -0.565 174.181 174.700 0.077 0.000 1.014 152 T CA -0.979 61.167 62.100 0.076 0.000 1.037 152 T CB 1.596 70.497 68.868 0.056 0.000 1.006 152 T HN 0.437 nan 8.240 nan 0.000 0.468 153 D N 1.497 121.938 120.400 0.068 0.000 2.646 153 D HA 0.406 5.046 4.640 0.000 0.000 0.245 153 D C -2.609 173.737 176.300 0.076 0.000 1.099 153 D CA -2.642 51.398 54.000 0.067 0.000 0.849 153 D CB 1.900 42.732 40.800 0.055 0.000 1.448 153 D HN 0.173 nan 8.370 nan 0.000 0.489 154 P HA 0.031 nan 4.420 nan 0.000 0.272 154 P C -0.902 176.450 177.300 0.086 0.000 1.424 154 P CA 0.784 63.951 63.100 0.111 0.000 0.786 154 P CB -0.665 31.097 31.700 0.102 0.000 1.661 155 S N -2.025 113.723 115.700 0.080 0.000 3.843 155 S HA 0.388 4.858 4.470 0.000 0.000 0.102 155 S C 0.029 174.662 174.600 0.054 0.000 0.854 155 S CA -0.437 57.803 58.200 0.066 0.000 0.817 155 S CB -1.363 61.866 63.200 0.047 0.000 1.195 155 S HN 0.538 nan 8.310 nan 0.000 0.694 156 G N 0.125 108.958 108.800 0.055 0.000 2.977 156 G HA2 0.421 4.381 3.960 0.000 0.000 0.686 156 G HA3 0.421 4.381 3.960 0.000 0.000 0.686 156 G C -0.100 174.815 174.900 0.025 0.000 1.088 156 G CA -0.425 44.696 45.100 0.035 0.000 0.845 156 G HN 2.337 nan 8.290 nan 0.000 0.565 157 A N 2.261 125.087 122.820 0.009 0.000 2.686 157 A HA 0.588 4.908 4.320 0.000 0.000 0.299 157 A C -0.004 177.573 177.584 -0.011 0.000 1.151 157 A CA -0.283 51.760 52.037 0.010 0.000 0.851 157 A CB 0.366 19.387 19.000 0.034 0.000 1.448 157 A HN 1.442 nan 8.150 nan 0.000 0.404 158 L N 3.520 124.733 121.223 -0.016 0.000 2.934 158 L HA 0.298 4.638 4.340 0.000 0.000 0.233 158 L C -0.117 176.747 176.870 -0.009 0.000 1.358 158 L CA 0.273 55.103 54.840 -0.016 0.000 1.233 158 L CB -0.567 41.480 42.059 -0.019 0.000 1.594 158 L HN 0.684 nan 8.230 nan 0.000 0.439 159 I N -1.612 118.950 120.570 -0.013 0.000 2.388 159 I HA 0.314 4.484 4.170 0.000 0.000 0.281 159 I C -0.004 175.996 176.117 -0.196 0.000 1.046 159 I CA -0.420 60.760 61.300 -0.200 0.000 1.187 159 I CB 1.156 38.962 38.000 -0.324 0.000 1.351 159 I HN 0.235 nan 8.210 nan 0.000 0.472 160 E N 6.903 127.012 120.200 -0.152 0.000 1.986 160 E HA 0.250 4.600 4.350 0.000 0.000 0.264 160 E C -1.120 175.285 176.600 -0.325 0.000 1.023 160 E CA -0.567 55.697 56.400 -0.225 0.000 0.834 160 E CB 0.505 30.139 29.700 -0.109 0.000 1.111 160 E HN 0.585 nan 8.360 nan 0.000 0.417 161 Y N 2.437 122.636 120.300 -0.169 0.000 2.299 161 Y HA 0.052 4.602 4.550 0.000 0.000 0.335 161 Y C 1.478 177.250 175.900 -0.213 0.000 1.287 161 Y CA -0.310 57.689 58.100 -0.169 0.000 1.424 161 Y CB 0.712 39.076 38.460 -0.161 0.000 1.326 161 Y HN 0.392 nan 8.280 nan 0.000 0.567 162 K N 0.821 121.200 120.400 -0.034 0.000 2.361 162 K HA 0.425 4.745 4.320 0.000 0.000 0.196 162 K C -0.915 175.471 176.600 -0.357 0.000 1.039 162 K CA 0.640 56.838 56.287 -0.148 0.000 1.001 162 K CB 0.404 32.832 32.500 -0.120 0.000 0.795 162 K HN 0.667 nan 8.250 nan 0.000 0.495 163 A N -1.587 121.033 122.820 -0.333 0.000 2.602 163 A HA 0.465 4.785 4.320 0.000 0.000 0.301 163 A C -0.688 176.638 177.584 -0.430 0.000 0.972 163 A CA -0.317 51.509 52.037 -0.351 0.000 0.704 163 A CB 0.489 19.206 19.000 -0.471 0.000 1.264 163 A HN -0.015 nan 8.150 nan 0.000 0.410 164 T N -0.775 113.530 114.554 -0.414 0.000 2.661 164 T HA 0.953 5.303 4.350 0.000 0.000 0.305 164 T C -1.322 173.188 174.700 -0.318 0.000 1.441 164 T CA 0.683 62.440 62.100 -0.572 0.000 0.999 164 T CB 1.218 69.349 68.868 -1.228 0.000 1.650 164 T HN 2.645 nan 8.240 nan 0.000 0.489 165 A N 0.873 123.524 122.820 -0.281 0.000 2.606 165 A HA 0.864 5.184 4.320 0.000 0.000 0.293 165 A C -1.404 176.111 177.584 -0.115 0.000 1.082 165 A CA -0.705 51.239 52.037 -0.156 0.000 0.685 165 A CB 1.084 20.012 19.000 -0.119 0.000 1.284 165 A HN 1.321 nan 8.150 nan 0.000 0.408 166 I N -1.704 118.825 120.570 -0.067 0.000 2.865 166 I HA 0.953 5.123 4.170 0.000 0.000 0.302 166 I C 0.249 176.350 176.117 -0.027 0.000 1.140 166 I CA -0.258 61.020 61.300 -0.037 0.000 1.021 166 I CB 2.087 40.081 38.000 -0.010 0.000 1.233 166 I HN 2.039 nan 8.210 nan 0.000 0.427 167 G N 2.351 111.140 108.800 -0.017 0.000 2.342 167 G HA2 -0.151 3.809 3.960 0.000 0.000 0.220 167 G HA3 -0.151 3.809 3.960 0.000 0.000 0.220 167 G C 0.217 175.109 174.900 -0.013 0.000 1.243 167 G CA 0.172 45.265 45.100 -0.012 0.000 1.083 167 G HN 1.104 nan 8.290 nan 0.000 0.500 168 S N -0.492 115.201 115.700 -0.012 0.000 2.414 168 S HA -0.063 4.407 4.470 0.000 0.000 0.238 168 S C 2.054 176.644 174.600 -0.015 0.000 1.055 168 S CA 2.893 61.087 58.200 -0.011 0.000 1.174 168 S CB -0.986 62.207 63.200 -0.011 0.000 1.087 168 S HN 2.244 nan 8.310 nan 0.000 0.428 169 G N 1.169 109.956 108.800 -0.021 0.000 3.741 169 G HA2 0.270 4.230 3.960 0.000 0.000 0.263 169 G HA3 0.270 4.230 3.960 0.000 0.000 0.263 169 G C 0.898 175.779 174.900 -0.032 0.000 1.175 169 G CA -0.495 44.590 45.100 -0.024 0.000 1.642 169 G HN 0.392 nan 8.290 nan 0.000 0.644 170 R N 0.829 121.311 120.500 -0.031 0.000 2.127 170 R HA -0.123 4.217 4.340 0.000 0.000 0.228 170 R C -0.393 175.881 176.300 -0.043 0.000 1.125 170 R CA 1.777 57.852 56.100 -0.041 0.000 0.904 170 R CB -1.203 29.078 30.300 -0.033 0.000 0.831 170 R HN 0.245 nan 8.270 nan 0.000 0.431 171 P HA -0.083 nan 4.420 nan 0.000 0.219 171 P C 1.539 178.822 177.300 -0.029 0.000 1.146 171 P CA 0.874 63.956 63.100 -0.030 0.000 0.808 171 P CB -0.056 31.631 31.700 -0.021 0.000 0.779 172 V N 0.248 120.146 119.914 -0.028 0.000 2.214 172 V HA -0.246 3.874 4.120 0.000 0.000 0.247 172 V C 2.507 178.583 176.094 -0.030 0.000 1.051 172 V CA 2.706 64.990 62.300 -0.025 0.000 1.003 172 V CB -1.516 30.293 31.823 -0.023 0.000 0.635 172 V HN 0.087 nan 8.190 nan 0.000 0.447 173 V N -2.416 117.474 119.914 -0.039 0.000 2.949 173 V HA 0.035 4.155 4.120 0.000 0.000 0.245 173 V C 2.123 178.177 176.094 -0.066 0.000 1.086 173 V CA 1.594 63.866 62.300 -0.046 0.000 1.097 173 V CB -0.381 31.414 31.823 -0.047 0.000 0.762 173 V HN 0.494 nan 8.190 nan 0.000 0.470 174 M N 0.550 120.102 119.600 -0.081 0.000 2.706 174 M HA -0.086 4.394 4.480 0.000 0.000 0.253 174 M C 1.235 177.484 176.300 -0.085 0.000 1.063 174 M CA 1.789 57.020 55.300 -0.114 0.000 1.067 174 M CB -0.196 32.337 32.600 -0.112 0.000 1.423 174 M HN 0.594 nan 8.290 nan 0.000 0.530 175 E N -1.293 118.873 120.200 -0.056 0.000 2.702 175 E HA 0.012 4.362 4.350 0.000 0.000 0.225 175 E C 0.978 177.563 176.600 -0.026 0.000 0.942 175 E CA -0.139 56.239 56.400 -0.036 0.000 1.210 175 E CB 0.400 30.084 29.700 -0.026 0.000 1.143 175 E HN 0.370 nan 8.360 nan 0.000 0.544 176 L N 0.549 121.754 121.223 -0.030 0.000 2.071 176 L HA 0.028 4.368 4.340 0.000 0.000 0.201 176 L C 1.654 178.517 176.870 -0.011 0.000 1.076 176 L CA 1.517 56.346 54.840 -0.018 0.000 0.755 176 L CB -0.394 41.654 42.059 -0.019 0.000 0.915 176 L HN 0.032 nan 8.230 nan 0.000 0.445 177 L N 0.652 121.860 121.223 -0.025 0.000 2.197 177 L HA -0.242 4.098 4.340 0.000 0.000 0.215 177 L C 2.541 179.412 176.870 0.001 0.000 1.095 177 L CA 1.870 56.702 54.840 -0.014 0.000 0.764 177 L CB -1.403 40.608 42.059 -0.080 0.000 0.897 177 L HN 0.491 nan 8.230 nan 0.000 0.436 178 E N -0.152 120.038 120.200 -0.017 0.000 2.279 178 E HA -0.266 4.084 4.350 0.000 0.000 0.205 178 E C 1.814 178.429 176.600 0.025 0.000 1.028 178 E CA 1.815 58.213 56.400 -0.003 0.000 0.830 178 E CB 0.115 29.811 29.700 -0.007 0.000 0.736 178 E HN 0.576 nan 8.360 nan 0.000 0.478 179 K N -1.053 119.367 120.400 0.034 0.000 2.313 179 K HA 0.046 4.366 4.320 0.000 0.000 0.215 179 K C 1.657 178.291 176.600 0.056 0.000 1.109 179 K CA 0.511 56.821 56.287 0.038 0.000 0.895 179 K CB -0.099 32.414 32.500 0.022 0.000 1.234 179 K HN 0.020 nan 8.250 nan 0.000 0.463 180 E N 1.495 121.727 120.200 0.054 0.000 2.502 180 E HA -0.080 4.270 4.350 0.000 0.000 0.194 180 E C 0.084 176.721 176.600 0.062 0.000 1.062 180 E CA -0.051 56.375 56.400 0.043 0.000 0.867 180 E CB -0.630 29.083 29.700 0.023 0.000 0.888 180 E HN 0.272 nan 8.360 nan 0.000 0.510 181 Y N 2.261 122.551 120.300 -0.015 0.000 2.426 181 Y HA 0.229 4.779 4.550 0.000 0.000 0.344 181 Y C 0.003 175.897 175.900 -0.010 0.000 1.256 181 Y CA 0.084 58.175 58.100 -0.015 0.000 1.451 181 Y CB 0.582 39.032 38.460 -0.017 0.000 1.342 181 Y HN -0.184 nan 8.280 nan 0.000 0.600 182 R N 3.224 123.230 120.500 -0.823 0.000 2.564 182 R HA 0.165 4.505 4.340 0.000 0.000 0.284 182 R C -0.974 174.928 176.300 -0.663 0.000 1.031 182 R CA -0.849 54.950 56.100 -0.501 0.000 0.904 182 R CB 1.231 31.362 30.300 -0.282 0.000 1.199 182 R HN 0.621 nan 8.270 nan 0.000 0.443 183 D N 1.497 121.767 120.400 -0.218 0.000 2.489 183 D HA -0.099 4.541 4.640 0.000 0.000 0.264 183 D C 0.341 176.572 176.300 -0.116 0.000 1.294 183 D CA 1.229 55.184 54.000 -0.074 0.000 0.938 183 D CB 0.152 40.971 40.800 0.032 0.000 0.985 183 D HN 0.531 nan 8.370 nan 0.000 0.492 184 D N -0.709 119.565 120.400 -0.211 0.000 2.434 184 D HA -0.064 4.576 4.640 0.000 0.000 0.288 184 D C 0.680 176.881 176.300 -0.165 0.000 1.083 184 D CA -0.358 53.556 54.000 -0.144 0.000 0.903 184 D CB 0.139 40.868 40.800 -0.118 0.000 1.476 184 D HN 0.135 nan 8.370 nan 0.000 0.502 185 I N 2.022 122.428 120.570 -0.273 0.000 3.163 185 I HA 0.076 4.246 4.170 0.000 0.000 0.332 185 I C 0.775 176.825 176.117 -0.111 0.000 1.205 185 I CA 0.324 61.496 61.300 -0.215 0.000 1.473 185 I CB -0.329 37.483 38.000 -0.313 0.000 1.300 185 I HN 0.163 nan 8.210 nan 0.000 0.532 186 T N 3.637 118.148 114.554 -0.071 0.000 2.914 186 T HA 0.407 4.757 4.350 0.000 0.000 0.313 186 T C 1.069 175.756 174.700 -0.021 0.000 1.137 186 T CA -0.264 61.813 62.100 -0.039 0.000 0.946 186 T CB 0.441 69.289 68.868 -0.033 0.000 1.558 186 T HN 0.667 nan 8.240 nan 0.000 0.565 187 L N -0.126 121.089 121.223 -0.014 0.000 2.022 187 L HA 0.047 4.387 4.340 0.000 0.000 0.204 187 L C 2.618 179.481 176.870 -0.013 0.000 1.076 187 L CA 1.369 56.204 54.840 -0.009 0.000 0.749 187 L CB -0.473 41.581 42.059 -0.009 0.000 0.903 187 L HN 0.691 nan 8.230 nan 0.000 0.439 188 D N -0.356 120.033 120.400 -0.017 0.000 2.378 188 D HA -0.176 4.464 4.640 0.000 0.000 0.222 188 D C 1.744 178.032 176.300 -0.019 0.000 0.980 188 D CA 0.737 54.727 54.000 -0.018 0.000 0.907 188 D CB 0.324 41.113 40.800 -0.018 0.000 0.899 188 D HN 0.428 nan 8.370 nan 0.000 0.527 189 E N -0.041 120.145 120.200 -0.023 0.000 2.250 189 E HA -0.012 4.338 4.350 0.000 0.000 0.192 189 E C 1.915 178.502 176.600 -0.021 0.000 0.986 189 E CA 0.469 56.852 56.400 -0.029 0.000 0.849 189 E CB 0.182 29.855 29.700 -0.045 0.000 0.797 189 E HN 0.148 nan 8.360 nan 0.000 0.482 190 G N 0.735 109.528 108.800 -0.011 0.000 2.939 190 G HA2 -0.059 3.901 3.960 0.000 0.000 0.210 190 G HA3 -0.059 3.901 3.960 0.000 0.000 0.210 190 G C 1.225 176.127 174.900 0.003 0.000 1.160 190 G CA 0.081 45.187 45.100 0.011 0.000 0.770 190 G HN 0.221 nan 8.290 nan 0.000 0.543 191 L N 1.191 122.409 121.223 -0.008 0.000 2.021 191 L HA -0.280 4.060 4.340 0.000 0.000 0.241 191 L C 2.655 179.518 176.870 -0.011 0.000 1.101 191 L CA 2.788 57.620 54.840 -0.013 0.000 0.830 191 L CB -0.680 41.370 42.059 -0.016 0.000 0.924 191 L HN 0.383 nan 8.230 nan 0.000 0.444 192 E N -0.906 119.288 120.200 -0.011 0.000 2.038 192 E HA -0.258 4.092 4.350 0.000 0.000 0.195 192 E C 2.138 178.735 176.600 -0.005 0.000 1.000 192 E CA 1.290 57.685 56.400 -0.010 0.000 0.803 192 E CB -0.343 29.351 29.700 -0.010 0.000 0.750 192 E HN 0.327 nan 8.360 nan 0.000 0.448 193 L N 1.138 122.362 121.223 0.003 0.000 2.107 193 L HA -0.377 3.963 4.340 0.000 0.000 0.240 193 L C 2.412 179.284 176.870 0.003 0.000 1.115 193 L CA 2.551 57.400 54.840 0.014 0.000 0.840 193 L CB -1.382 40.703 42.059 0.043 0.000 0.935 193 L HN 0.196 nan 8.230 nan 0.000 0.449 194 A N -1.121 121.698 122.820 -0.001 0.000 1.873 194 A HA -0.144 4.176 4.320 0.000 0.000 0.215 194 A C 2.232 179.805 177.584 -0.019 0.000 1.186 194 A CA 1.872 53.900 52.037 -0.015 0.000 0.616 194 A CB -0.740 18.248 19.000 -0.019 0.000 0.823 194 A HN 0.481 nan 8.150 nan 0.000 0.442 195 I N -0.863 119.696 120.570 -0.017 0.000 2.069 195 I HA -0.278 3.892 4.170 0.000 0.000 0.237 195 I C 2.615 178.722 176.117 -0.017 0.000 1.053 195 I CA 1.936 63.225 61.300 -0.019 0.000 1.311 195 I CB -1.370 36.620 38.000 -0.018 0.000 1.030 195 I HN 0.211 nan 8.210 nan 0.000 0.398 196 T N 0.773 115.319 114.554 -0.013 0.000 2.607 196 T HA -0.262 4.088 4.350 0.000 0.000 0.267 196 T C 2.054 176.746 174.700 -0.013 0.000 1.049 196 T CA 2.012 64.105 62.100 -0.012 0.000 1.162 196 T CB -0.507 68.356 68.868 -0.009 0.000 0.863 196 T HN 0.524 nan 8.240 nan 0.000 0.424 197 A N 1.323 124.135 122.820 -0.013 0.000 1.870 197 A HA -0.169 4.151 4.320 0.000 0.000 0.219 197 A C 2.304 179.875 177.584 -0.022 0.000 1.224 197 A CA 2.193 54.219 52.037 -0.018 0.000 0.650 197 A CB -1.305 17.682 19.000 -0.022 0.000 0.836 197 A HN 0.545 nan 8.150 nan 0.000 0.454 198 L N -0.685 120.523 121.223 -0.024 0.000 2.137 198 L HA -0.227 4.113 4.340 0.000 0.000 0.213 198 L C 2.518 179.375 176.870 -0.022 0.000 1.085 198 L CA 2.297 57.121 54.840 -0.026 0.000 0.760 198 L CB -0.437 41.606 42.059 -0.027 0.000 0.893 198 L HN 0.493 nan 8.230 nan 0.000 0.434 199 T N -0.657 113.886 114.554 -0.019 0.000 2.777 199 T HA -0.235 4.115 4.350 0.000 0.000 0.266 199 T C 1.767 176.458 174.700 -0.015 0.000 1.040 199 T CA 1.499 63.590 62.100 -0.016 0.000 1.141 199 T CB -0.120 68.739 68.868 -0.014 0.000 0.868 199 T HN 0.326 nan 8.240 nan 0.000 0.444 200 K N 1.072 121.463 120.400 -0.015 0.000 2.030 200 K HA -0.243 4.077 4.320 0.000 0.000 0.222 200 K C 2.376 178.967 176.600 -0.015 0.000 1.056 200 K CA 1.888 58.166 56.287 -0.015 0.000 0.957 200 K CB -0.416 32.075 32.500 -0.016 0.000 0.727 200 K HN 0.310 nan 8.250 nan 0.000 0.452 201 A N 0.654 123.464 122.820 -0.018 0.000 2.066 201 A HA -0.095 4.225 4.320 0.000 0.000 0.218 201 A C 0.990 178.564 177.584 -0.016 0.000 1.157 201 A CA 0.973 52.999 52.037 -0.018 0.000 0.670 201 A CB -0.191 18.797 19.000 -0.021 0.000 0.804 201 A HN 0.429 nan 8.150 nan 0.000 0.453 202 N N 0.789 119.480 118.700 -0.016 0.000 2.707 202 N HA 0.216 4.956 4.740 0.000 0.000 0.235 202 N C -1.242 174.260 175.510 -0.013 0.000 1.028 202 N CA -0.318 52.724 53.050 -0.014 0.000 0.906 202 N CB 0.498 38.975 38.487 -0.015 0.000 1.131 202 N HN 0.215 nan 8.380 nan 0.000 0.509 203 E N 1.985 122.179 120.200 -0.011 0.000 2.328 203 E HA 0.096 4.446 4.350 0.000 0.000 0.265 203 E C -1.016 175.579 176.600 -0.009 0.000 1.057 203 E CA 0.425 56.820 56.400 -0.010 0.000 0.916 203 E CB 0.092 29.787 29.700 -0.008 0.000 0.993 203 E HN 0.419 nan 8.360 nan 0.000 0.446 204 D N 2.752 123.146 120.400 -0.009 0.000 3.975 204 D HA -0.144 4.496 4.640 0.000 0.000 0.251 204 D C -1.244 175.050 176.300 -0.010 0.000 1.046 204 D CA 0.662 54.657 54.000 -0.009 0.000 1.135 204 D CB -1.212 39.584 40.800 -0.008 0.000 0.911 204 D HN 0.366 nan 8.370 nan 0.000 0.415 205 I N -0.322 120.241 120.570 -0.011 0.000 2.378 205 I HA 0.299 4.470 4.170 0.000 0.000 0.291 205 I C 0.895 177.005 176.117 -0.012 0.000 0.992 205 I CA -1.036 60.257 61.300 -0.013 0.000 1.154 205 I CB 1.577 39.568 38.000 -0.015 0.000 1.315 205 I HN -0.127 nan 8.210 nan 0.000 0.448 206 K N 6.111 126.504 120.400 -0.012 0.000 2.485 206 K HA 0.147 4.467 4.320 0.000 0.000 0.277 206 K C -2.296 174.297 176.600 -0.013 0.000 0.990 206 K CA -1.183 55.098 56.287 -0.011 0.000 0.994 206 K CB 0.351 32.845 32.500 -0.010 0.000 0.906 206 K HN 0.316 nan 8.250 nan 0.000 0.488 207 P HA 0.098 nan 4.420 nan 0.000 0.280 207 P C -1.000 176.292 177.300 -0.014 0.000 1.386 207 P CA 0.012 63.103 63.100 -0.014 0.000 0.899 207 P CB 0.746 32.438 31.700 -0.013 0.000 1.098 208 E N 1.271 121.461 120.200 -0.016 0.000 3.713 208 E HA -0.147 4.203 4.350 0.000 0.000 0.429 208 E C 0.745 177.335 176.600 -0.016 0.000 0.464 208 E CA 0.174 56.564 56.400 -0.016 0.000 1.452 208 E CB -2.755 26.938 29.700 -0.012 0.000 2.226 208 E HN 0.155 nan 8.360 nan 0.000 0.318 209 N N 1.131 119.821 118.700 -0.016 0.000 2.573 209 N HA 0.044 4.785 4.740 0.000 0.000 0.187 209 N C 0.119 175.615 175.510 -0.023 0.000 1.107 209 N CA 1.129 54.169 53.050 -0.017 0.000 0.918 209 N CB 0.395 38.873 38.487 -0.016 0.000 0.966 209 N HN 0.450 nan 8.380 nan 0.000 0.448 210 V N -2.801 117.098 119.914 -0.025 0.000 2.815 210 V HA 0.598 4.718 4.120 0.000 0.000 0.314 210 V C -0.416 175.657 176.094 -0.035 0.000 1.064 210 V CA -1.168 61.114 62.300 -0.031 0.000 0.952 210 V CB 2.079 33.884 31.823 -0.029 0.000 1.020 210 V HN -0.216 nan 8.190 nan 0.000 0.439 211 D N 0.567 120.942 120.400 -0.042 0.000 2.575 211 D HA 0.771 5.411 4.640 0.000 0.000 0.236 211 D C -1.275 174.995 176.300 -0.050 0.000 1.075 211 D CA -0.170 53.803 54.000 -0.046 0.000 0.860 211 D CB 2.296 43.065 40.800 -0.052 0.000 1.475 211 D HN 0.652 nan 8.370 nan 0.000 0.474 212 V N 1.399 121.278 119.914 -0.059 0.000 2.524 212 V HA 0.468 4.588 4.120 0.000 0.000 0.297 212 V C -0.762 175.264 176.094 -0.113 0.000 1.035 212 V CA -0.856 61.401 62.300 -0.071 0.000 0.867 212 V CB 1.417 33.199 31.823 -0.068 0.000 1.004 212 V HN 0.696 nan 8.190 nan 0.000 0.426 213 C N 6.263 125.492 119.300 -0.118 0.000 2.381 213 C HA 0.724 5.184 4.460 0.000 0.000 0.328 213 C C -0.234 174.632 174.990 -0.207 0.000 1.190 213 C CA -0.545 58.329 59.018 -0.241 0.000 1.369 213 C CB 0.555 28.198 27.740 -0.163 0.000 2.029 213 C HN 0.746 nan 8.230 nan 0.000 0.448 214 I N 4.114 124.519 120.570 -0.275 0.000 2.336 214 I HA 0.445 4.615 4.170 0.000 0.000 0.292 214 I C 0.073 176.125 176.117 -0.109 0.000 0.991 214 I CA -0.156 61.057 61.300 -0.145 0.000 1.227 214 I CB 0.659 38.589 38.000 -0.116 0.000 1.366 214 I HN 0.490 nan 8.210 nan 0.000 0.466 215 I N 6.199 126.768 120.570 -0.002 0.000 2.460 215 I HA 0.193 4.363 4.170 0.000 0.000 0.277 215 I C 0.155 176.299 176.117 0.044 0.000 1.057 215 I CA -0.527 60.812 61.300 0.065 0.000 1.179 215 I CB 0.790 38.869 38.000 0.131 0.000 1.329 215 I HN 0.635 nan 8.210 nan 0.000 0.478 216 T N 1.546 116.119 114.554 0.032 0.000 2.926 216 T HA 0.040 4.390 4.350 0.000 0.000 0.307 216 T C 0.971 175.697 174.700 0.042 0.000 1.059 216 T CA -0.522 61.594 62.100 0.027 0.000 1.122 216 T CB 2.466 71.344 68.868 0.016 0.000 0.972 216 T HN 0.307 nan 8.240 nan 0.000 0.545 217 V N 1.419 121.354 119.914 0.035 0.000 3.306 217 V HA 0.013 4.133 4.120 0.000 0.000 0.264 217 V C 1.553 177.668 176.094 0.035 0.000 1.149 217 V CA 0.798 63.122 62.300 0.040 0.000 1.143 217 V CB -0.706 31.136 31.823 0.032 0.000 0.767 217 V HN 0.757 nan 8.190 nan 0.000 0.476 218 K N 1.876 122.292 120.400 0.028 0.000 2.591 218 K HA 0.080 4.400 4.320 0.000 0.000 0.197 218 K C 0.361 176.976 176.600 0.026 0.000 1.026 218 K CA 0.968 57.268 56.287 0.022 0.000 1.127 218 K CB -0.378 32.131 32.500 0.015 0.000 0.871 218 K HN 0.888 nan 8.250 nan 0.000 0.507 219 D N -3.458 116.963 120.400 0.035 0.000 3.042 219 D HA 0.013 4.653 4.640 0.000 0.000 0.512 219 D C -0.063 176.269 176.300 0.054 0.000 0.886 219 D CA 0.201 54.224 54.000 0.039 0.000 1.043 219 D CB -0.857 39.965 40.800 0.036 0.000 1.677 219 D HN -0.014 nan 8.370 nan 0.000 0.301 220 A N 0.427 123.287 122.820 0.066 0.000 2.519 220 A HA -0.023 4.297 4.320 0.000 0.000 0.297 220 A C 0.216 177.873 177.584 0.120 0.000 1.472 220 A CA 1.663 53.758 52.037 0.097 0.000 0.739 220 A CB -1.539 17.511 19.000 0.082 0.000 1.096 220 A HN 0.731 nan 8.150 nan 0.000 0.414 221 Q N -0.634 119.239 119.800 0.122 0.000 2.534 221 Q HA 0.716 5.056 4.340 0.000 0.000 0.290 221 Q C -1.689 174.424 176.000 0.188 0.000 0.991 221 Q CA -0.704 55.190 55.803 0.153 0.000 0.783 221 Q CB 1.589 30.394 28.738 0.112 0.000 1.470 221 Q HN 1.189 nan 8.270 nan 0.000 0.406 222 F N 2.302 122.272 119.950 0.034 0.000 2.449 222 F HA 0.684 5.211 4.527 0.000 0.000 0.342 222 F C -1.091 174.720 175.800 0.019 0.000 1.127 222 F CA -0.374 57.640 58.000 0.023 0.000 0.975 222 F CB 1.423 40.438 39.000 0.024 0.000 1.146 222 F HN 0.525 nan 8.300 nan 0.000 0.444 223 K N 4.037 124.122 120.400 -0.525 0.000 2.352 223 K HA 0.590 4.910 4.320 0.000 0.000 0.240 223 K C -1.394 174.877 176.600 -0.549 0.000 1.017 223 K CA -0.723 55.326 56.287 -0.397 0.000 0.851 223 K CB 1.405 33.795 32.500 -0.182 0.000 1.261 223 K HN 0.490 nan 8.250 nan 0.000 0.451 224 K N 1.370 121.590 120.400 -0.301 0.000 2.267 224 K HA 0.496 4.816 4.320 0.000 0.000 0.246 224 K C -0.662 175.854 176.600 -0.139 0.000 0.954 224 K CA -0.579 55.570 56.287 -0.229 0.000 0.824 224 K CB 1.510 33.931 32.500 -0.132 0.000 1.167 224 K HN 0.609 nan 8.250 nan 0.000 0.431 225 I N 4.489 124.993 120.570 -0.111 0.000 2.362 225 I HA 0.239 4.409 4.170 0.000 0.000 0.289 225 I C -1.872 174.214 176.117 -0.052 0.000 0.994 225 I CA -2.072 59.184 61.300 -0.073 0.000 1.158 225 I CB 2.177 40.136 38.000 -0.068 0.000 1.315 225 I HN 0.291 nan 8.210 nan 0.000 0.451 226 P HA 0.141 nan 4.420 nan 0.000 0.274 226 P C -0.415 176.870 177.300 -0.025 0.000 1.246 226 P CA -0.279 62.805 63.100 -0.027 0.000 0.795 226 P CB 0.923 32.610 31.700 -0.022 0.000 1.006 227 V N 1.985 121.887 119.914 -0.019 0.000 2.843 227 V HA 0.019 4.139 4.120 0.000 0.000 0.305 227 V C 1.326 177.410 176.094 -0.016 0.000 1.065 227 V CA 0.644 62.934 62.300 -0.017 0.000 1.116 227 V CB -0.100 31.716 31.823 -0.013 0.000 0.968 227 V HN 0.796 nan 8.190 nan 0.000 0.487 228 E N 0.867 121.057 120.200 -0.016 0.000 4.514 228 E HA -0.185 4.165 4.350 0.000 0.000 0.249 228 E C 1.526 178.116 176.600 -0.016 0.000 0.749 228 E CA 1.280 57.671 56.400 -0.014 0.000 2.189 228 E CB -1.001 28.692 29.700 -0.012 0.000 1.732 228 E HN 0.876 nan 8.360 nan 0.000 0.540 229 E N 1.088 121.277 120.200 -0.019 0.000 2.051 229 E HA -0.045 4.305 4.350 0.000 0.000 0.192 229 E C 2.379 178.966 176.600 -0.022 0.000 0.991 229 E CA 1.209 57.596 56.400 -0.021 0.000 0.799 229 E CB -0.386 29.299 29.700 -0.026 0.000 0.748 229 E HN 0.478 nan 8.360 nan 0.000 0.449 230 I N 1.329 121.885 120.570 -0.024 0.000 2.074 230 I HA -0.393 3.777 4.170 0.000 0.000 0.238 230 I C 2.712 178.817 176.117 -0.019 0.000 1.037 230 I CA 1.934 63.220 61.300 -0.023 0.000 1.301 230 I CB -0.428 37.558 38.000 -0.023 0.000 1.016 230 I HN 0.113 nan 8.210 nan 0.000 0.400 231 K N 1.368 121.757 120.400 -0.017 0.000 2.026 231 K HA -0.204 4.116 4.320 0.000 0.000 0.208 231 K C 2.038 178.629 176.600 -0.014 0.000 1.048 231 K CA 1.642 57.920 56.287 -0.014 0.000 0.929 231 K CB -0.066 32.426 32.500 -0.013 0.000 0.713 231 K HN 0.204 nan 8.250 nan 0.000 0.439 232 K N 0.312 120.704 120.400 -0.014 0.000 2.519 232 K HA -0.080 4.240 4.320 0.000 0.000 0.196 232 K C 1.517 178.109 176.600 -0.014 0.000 1.041 232 K CA 0.692 56.971 56.287 -0.013 0.000 0.954 232 K CB 0.094 32.586 32.500 -0.013 0.000 0.774 232 K HN 0.230 nan 8.250 nan 0.000 0.480 233 L N -0.410 120.803 121.223 -0.015 0.000 2.701 233 L HA 0.182 4.522 4.340 0.000 0.000 0.238 233 L C 1.565 178.426 176.870 -0.015 0.000 1.106 233 L CA -0.027 54.804 54.840 -0.015 0.000 0.898 233 L CB 0.362 42.410 42.059 -0.018 0.000 1.188 233 L HN 0.081 nan 8.230 nan 0.000 0.508 234 I N 0.108 120.669 120.570 -0.015 0.000 3.749 234 I HA -0.045 4.125 4.170 0.000 0.000 0.314 234 I C 1.558 177.668 176.117 -0.012 0.000 1.267 234 I CA 0.335 61.627 61.300 -0.014 0.000 1.169 234 I CB 0.138 38.130 38.000 -0.014 0.000 1.009 234 I HN 0.260 nan 8.210 nan 0.000 0.444 235 E N 1.091 121.284 120.200 -0.012 0.000 2.162 235 E HA 0.017 4.367 4.350 0.000 0.000 0.193 235 E C 0.476 177.070 176.600 -0.010 0.000 0.953 235 E CA 0.293 56.686 56.400 -0.010 0.000 0.849 235 E CB -0.025 29.669 29.700 -0.010 0.000 0.810 235 E HN 0.392 nan 8.360 nan 0.000 0.470 236 K N 1.749 122.143 120.400 -0.011 0.000 1.985 236 K HA 0.117 4.437 4.320 0.000 0.000 0.234 236 K C 0.311 176.905 176.600 -0.010 0.000 1.140 236 K CA 0.014 56.294 56.287 -0.010 0.000 1.141 236 K CB 0.533 33.026 32.500 -0.011 0.000 1.165 236 K HN -0.110 nan 8.250 nan 0.000 0.301 237 V N 1.179 121.088 119.914 -0.009 0.000 3.051 237 V HA -0.106 4.014 4.120 0.000 0.000 0.244 237 V C 0.633 176.722 176.094 -0.008 0.000 1.746 237 V CA 0.144 62.438 62.300 -0.009 0.000 1.010 237 V CB 0.265 32.082 31.823 -0.010 0.000 0.967 237 V HN 0.326 nan 8.190 nan 0.000 0.393 238 K N 1.819 122.214 120.400 -0.008 0.000 2.487 238 K HA 0.110 4.430 4.320 0.000 0.000 0.192 238 K C 1.274 177.869 176.600 -0.007 0.000 1.027 238 K CA 0.526 56.809 56.287 -0.007 0.000 1.054 238 K CB -0.132 32.363 32.500 -0.007 0.000 0.824 238 K HN 0.675 nan 8.250 nan 0.000 0.510 239 K N -0.498 119.898 120.400 -0.007 0.000 2.440 239 K HA 0.219 4.539 4.320 0.000 0.000 0.206 239 K C 0.408 177.004 176.600 -0.007 0.000 1.025 239 K CA -0.147 56.136 56.287 -0.007 0.000 1.135 239 K CB 0.549 33.045 32.500 -0.007 0.000 0.856 239 K HN -0.210 nan 8.250 nan 0.000 0.502 240 K N 0.648 121.043 120.400 -0.007 0.000 2.412 240 K HA 0.224 4.544 4.320 0.000 0.000 0.202 240 K C 0.388 176.984 176.600 -0.007 0.000 1.102 240 K CA 0.071 56.353 56.287 -0.007 0.000 1.027 240 K CB 0.642 33.137 32.500 -0.008 0.000 0.931 240 K HN 0.133 nan 8.250 nan 0.000 0.557 241 L N 2.782 124.001 121.223 -0.007 0.000 2.865 241 L HA 0.215 4.555 4.340 0.000 0.000 0.233 241 L C -1.135 175.732 176.870 -0.006 0.000 1.320 241 L CA -0.293 54.543 54.840 -0.006 0.000 1.225 241 L CB -0.751 41.304 42.059 -0.006 0.000 1.542 241 L HN 0.098 nan 8.230 nan 0.000 0.432 242 N N 0.080 118.777 118.700 -0.005 0.000 2.607 242 N HA 0.240 4.980 4.740 0.000 0.000 0.271 242 N C 0.113 175.620 175.510 -0.005 0.000 1.142 242 N CA -0.792 52.255 53.050 -0.005 0.000 0.810 242 N CB 1.058 39.542 38.487 -0.005 0.000 1.306 242 N HN 0.381 nan 8.380 nan 0.000 0.536 243 E N -0.615 119.582 120.200 -0.004 0.000 3.680 243 E HA -0.378 3.972 4.350 0.000 0.000 0.309 243 E C -0.919 175.679 176.600 -0.004 0.000 0.793 243 E CA 1.568 57.965 56.400 -0.004 0.000 1.083 243 E CB -1.459 28.239 29.700 -0.004 0.000 1.548 243 E HN 0.752 nan 8.360 nan 0.000 0.456 244 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