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_A 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 0.000 176.125 176.117 0.013 0.000 1.063 13 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 13 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 14 T N 1.372 115.937 114.554 0.018 0.000 3.412 14 T HA 0.524 4.874 4.350 -0.000 0.000 0.193 14 T C 0.340 175.081 174.700 0.068 0.000 0.810 14 T CA 1.100 63.227 62.100 0.045 0.000 1.910 14 T CB 0.664 69.560 68.868 0.047 0.000 1.974 14 T HN 0.154 nan 8.240 nan 0.000 0.443 15 V N -1.361 118.603 119.914 0.082 0.000 3.279 15 V HA 0.754 4.874 4.120 -0.000 0.000 0.281 15 V C -1.998 174.191 176.094 0.159 0.000 1.601 15 V CA -1.411 60.941 62.300 0.088 0.000 1.044 15 V CB 1.961 33.885 31.823 0.168 0.000 1.205 15 V HN 0.536 nan 8.190 nan 0.000 0.464 16 F N 1.307 121.179 119.950 -0.130 0.000 2.652 16 F HA 0.655 5.182 4.527 -0.000 0.000 0.320 16 F C 0.089 175.772 175.800 -0.196 0.000 1.115 16 F CA 0.490 58.427 58.000 -0.105 0.000 1.053 16 F CB 1.868 40.820 39.000 -0.080 0.000 1.297 16 F HN 1.196 nan 8.300 nan 0.000 0.471 17 S N 4.718 120.130 115.700 -0.481 0.000 2.589 17 S HA 0.392 4.862 4.470 -0.000 0.000 0.265 17 S C -2.120 172.428 174.600 -0.088 0.000 1.342 17 S CA -0.612 57.442 58.200 -0.243 0.000 1.005 17 S CB 1.083 64.201 63.200 -0.137 0.000 0.909 17 S HN 0.479 nan 8.310 nan 0.000 0.555 18 P HA 0.217 nan 4.420 nan 0.000 0.249 18 P C -0.873 176.451 177.300 0.039 0.000 1.229 18 P CA 0.356 63.471 63.100 0.025 0.000 0.788 18 P CB -0.200 31.527 31.700 0.044 0.000 1.072 19 E N -2.035 118.177 120.200 0.020 0.000 2.781 19 E HA 0.420 4.770 4.350 -0.000 0.000 0.352 19 E C 0.678 177.270 176.600 -0.014 0.000 1.075 19 E CA -0.114 56.298 56.400 0.020 0.000 0.863 19 E CB -0.489 29.223 29.700 0.020 0.000 1.410 19 E HN 0.024 nan 8.360 nan 0.000 0.393 20 G N 1.042 109.828 108.800 -0.023 0.000 2.383 20 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.229 20 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.229 20 G C 0.629 175.438 174.900 -0.152 0.000 1.089 20 G CA 0.238 45.312 45.100 -0.044 0.000 0.640 20 G HN 0.462 nan 8.290 nan 0.000 0.510 21 R N -0.411 119.981 120.500 -0.180 0.000 2.584 21 R HA 0.810 5.150 4.340 -0.000 0.000 0.253 21 R C -0.152 175.916 176.300 -0.386 0.000 1.251 21 R CA -0.322 55.652 56.100 -0.210 0.000 1.129 21 R CB 0.533 30.752 30.300 -0.134 0.000 1.239 21 R HN 0.291 nan 8.270 nan 0.000 0.595 22 L N 1.441 122.491 121.223 -0.289 0.000 2.482 22 L HA 0.243 4.583 4.340 -0.000 0.000 0.269 22 L C -0.230 176.605 176.870 -0.058 0.000 0.967 22 L CA -0.803 53.858 54.840 -0.299 0.000 0.851 22 L CB 0.993 42.880 42.059 -0.287 0.000 1.242 22 L HN 0.578 nan 8.230 nan 0.000 0.404 23 Y N 1.936 122.136 120.300 -0.167 0.000 1.696 23 Y HA -0.350 4.200 4.550 -0.000 0.000 0.139 23 Y C 2.206 178.105 175.900 -0.000 0.000 0.768 23 Y CA 1.790 59.865 58.100 -0.042 0.000 0.666 23 Y CB -0.345 38.195 38.460 0.133 0.000 0.724 23 Y HN 0.600 nan 8.280 nan 0.000 0.693 24 Q N -0.168 119.880 119.800 0.413 0.000 2.182 24 Q HA -0.245 4.095 4.340 -0.000 0.000 0.213 24 Q C 2.310 178.417 176.000 0.179 0.000 1.000 24 Q CA 2.519 58.538 55.803 0.359 0.000 0.889 24 Q CB -1.576 27.304 28.738 0.237 0.000 0.932 24 Q HN 0.666 nan 8.270 nan 0.000 0.415 25 V N -1.037 118.924 119.914 0.079 0.000 2.231 25 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 25 V C 1.950 178.035 176.094 -0.015 0.000 1.054 25 V CA 2.356 64.674 62.300 0.029 0.000 1.015 25 V CB -0.758 31.068 31.823 0.005 0.000 0.638 25 V HN 0.265 nan 8.190 nan 0.000 0.444 26 E N -0.476 119.653 120.200 -0.118 0.000 2.038 26 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 26 E C 2.127 178.647 176.600 -0.132 0.000 1.000 26 E CA 2.029 58.323 56.400 -0.178 0.000 0.803 26 E CB -0.440 29.076 29.700 -0.307 0.000 0.750 26 E HN 0.813 nan 8.360 nan 0.000 0.448 27 Y N 0.357 120.641 120.300 -0.025 0.000 2.181 27 Y HA -0.253 4.297 4.550 -0.000 0.000 0.284 27 Y C 2.280 178.182 175.900 0.002 0.000 1.179 27 Y CA 1.102 59.188 58.100 -0.024 0.000 1.179 27 Y CB -0.733 37.706 38.460 -0.035 0.000 0.973 27 Y HN 0.083 nan 8.280 nan 0.000 0.519 28 A N 0.051 122.961 122.820 0.150 0.000 2.066 28 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 28 A C 2.251 179.882 177.584 0.079 0.000 1.157 28 A CA 0.873 52.977 52.037 0.112 0.000 0.670 28 A CB -0.388 18.674 19.000 0.104 0.000 0.804 28 A HN 0.430 nan 8.150 nan 0.000 0.453 29 R N 0.018 120.548 120.500 0.050 0.000 2.062 29 R HA -0.100 4.240 4.340 -0.000 0.000 0.231 29 R C 1.884 178.207 176.300 0.038 0.000 1.136 29 R CA 1.268 57.389 56.100 0.036 0.000 0.948 29 R CB -0.465 29.840 30.300 0.008 0.000 0.845 29 R HN 0.504 nan 8.270 nan 0.000 0.430 30 E N 1.204 121.428 120.200 0.039 0.000 2.113 30 E HA -0.295 4.055 4.350 -0.000 0.000 0.210 30 E C 2.095 178.721 176.600 0.043 0.000 1.040 30 E CA 1.779 58.203 56.400 0.041 0.000 0.847 30 E CB -0.399 29.340 29.700 0.065 0.000 0.755 30 E HN 0.412 nan 8.360 nan 0.000 0.459 31 A N 1.027 123.881 122.820 0.056 0.000 1.997 31 A HA -0.190 4.130 4.320 -0.000 0.000 0.221 31 A C 2.610 180.220 177.584 0.044 0.000 1.172 31 A CA 1.776 53.844 52.037 0.052 0.000 0.645 31 A CB -0.647 18.392 19.000 0.066 0.000 0.813 31 A HN 0.154 nan 8.150 nan 0.000 0.454 32 V N -0.497 119.443 119.914 0.044 0.000 2.283 32 V HA -0.183 3.937 4.120 -0.000 0.000 0.243 32 V C 2.538 178.645 176.094 0.022 0.000 1.039 32 V CA 1.993 64.315 62.300 0.036 0.000 1.016 32 V CB -0.671 31.175 31.823 0.039 0.000 0.650 32 V HN 0.642 nan 8.190 nan 0.000 0.449 33 R N -0.386 120.125 120.500 0.019 0.000 2.249 33 R HA -0.185 4.155 4.340 -0.000 0.000 0.230 33 R C 2.338 178.643 176.300 0.008 0.000 1.121 33 R CA 1.522 57.627 56.100 0.009 0.000 0.997 33 R CB -0.105 30.200 30.300 0.008 0.000 0.867 33 R HN 0.383 nan 8.270 nan 0.000 0.465 34 R N -0.674 119.834 120.500 0.014 0.000 2.156 34 R HA 0.075 4.415 4.340 -0.000 0.000 0.207 34 R C 1.079 177.384 176.300 0.010 0.000 1.040 34 R CA 0.575 56.682 56.100 0.012 0.000 1.013 34 R CB 0.085 30.396 30.300 0.018 0.000 0.931 34 R HN 0.206 nan 8.270 nan 0.000 0.465 35 G N -0.173 108.635 108.800 0.013 0.000 2.466 35 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.279 35 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.279 35 G C -0.305 174.595 174.900 0.001 0.000 1.410 35 G CA 0.105 45.211 45.100 0.010 0.000 1.065 35 G HN 0.352 nan 8.290 nan 0.000 0.547 36 T N -2.888 111.664 114.554 -0.003 0.000 2.913 36 T HA 0.424 4.774 4.350 -0.000 0.000 0.297 36 T C 0.500 175.190 174.700 -0.018 0.000 1.029 36 T CA 0.212 62.304 62.100 -0.013 0.000 1.104 36 T CB 1.230 70.086 68.868 -0.020 0.000 0.964 36 T HN 0.657 nan 8.240 nan 0.000 0.532 37 T N 0.967 115.507 114.554 -0.023 0.000 2.910 37 T HA 0.581 4.931 4.350 -0.000 0.000 0.293 37 T C -0.315 174.363 174.700 -0.037 0.000 1.015 37 T CA -0.226 61.857 62.100 -0.029 0.000 1.094 37 T CB -0.007 68.843 68.868 -0.030 0.000 0.968 37 T HN 1.228 nan 8.240 nan 0.000 0.521 38 A N 4.504 127.298 122.820 -0.043 0.000 2.520 38 A HA 0.756 5.076 4.320 -0.000 0.000 0.298 38 A C -1.148 176.399 177.584 -0.062 0.000 1.051 38 A CA -0.804 51.204 52.037 -0.049 0.000 0.690 38 A CB 1.286 20.260 19.000 -0.044 0.000 1.281 38 A HN 0.855 nan 8.150 nan 0.000 0.402 39 I N 1.378 121.910 120.570 -0.064 0.000 2.533 39 I HA 0.608 4.778 4.170 -0.000 0.000 0.290 39 I C 0.407 176.481 176.117 -0.072 0.000 1.056 39 I CA -0.639 60.612 61.300 -0.081 0.000 1.057 39 I CB 2.514 40.468 38.000 -0.077 0.000 1.240 39 I HN 0.790 nan 8.210 nan 0.000 0.423 40 G N 6.722 115.469 108.800 -0.089 0.000 2.513 40 G HA2 0.826 4.786 3.960 -0.000 0.000 0.317 40 G HA3 0.826 4.786 3.960 -0.000 0.000 0.317 40 G C -1.073 173.770 174.900 -0.095 0.000 1.277 40 G CA -0.414 44.643 45.100 -0.070 0.000 0.955 40 G HN 0.468 nan 8.290 nan 0.000 0.484 41 I N 1.451 121.981 120.570 -0.066 0.000 2.582 41 I HA 0.552 4.722 4.170 -0.000 0.000 0.292 41 I C 0.690 176.797 176.117 -0.017 0.000 1.066 41 I CA -0.950 60.312 61.300 -0.064 0.000 1.053 41 I CB 2.195 40.188 38.000 -0.012 0.000 1.241 41 I HN 0.623 nan 8.210 nan 0.000 0.421 42 A N 4.123 126.941 122.820 -0.004 0.000 2.599 42 A HA 0.837 5.157 4.320 -0.000 0.000 0.257 42 A C 0.431 178.088 177.584 0.121 0.000 1.641 42 A CA 0.575 52.636 52.037 0.039 0.000 0.842 42 A CB 0.262 19.276 19.000 0.024 0.000 1.599 42 A HN 1.200 nan 8.150 nan 0.000 0.585 43 C N -4.293 115.072 119.300 0.108 0.000 2.910 43 C HA 0.466 4.926 4.460 -0.000 0.000 0.275 43 C C 0.389 175.400 174.990 0.035 0.000 3.701 43 C CA 0.263 59.331 59.018 0.083 0.000 1.124 43 C CB 0.195 27.966 27.740 0.051 0.000 3.770 43 C HN 0.944 nan 8.230 nan 0.000 0.360 44 K N 0.105 120.513 120.400 0.013 0.000 2.612 44 K HA 0.196 4.516 4.320 -0.000 0.000 0.199 44 K C -0.447 176.155 176.600 0.003 0.000 1.520 44 K CA 0.671 56.961 56.287 0.004 0.000 1.039 44 K CB 0.298 32.793 32.500 -0.008 0.000 1.286 44 K HN 0.674 nan 8.250 nan 0.000 0.622 45 D N 0.167 120.569 120.400 0.003 0.000 2.479 45 D HA 0.261 4.901 4.640 -0.000 0.000 0.218 45 D C 0.717 177.019 176.300 0.004 0.000 1.177 45 D CA 0.630 54.630 54.000 0.002 0.000 0.830 45 D CB 1.516 42.313 40.800 -0.004 0.000 1.014 45 D HN 0.399 nan 8.370 nan 0.000 0.503 46 G N -0.378 108.427 108.800 0.008 0.000 2.217 46 G HA2 0.219 4.179 3.960 -0.000 0.000 0.126 46 G HA3 0.219 4.179 3.960 -0.000 0.000 0.126 46 G C -1.615 173.289 174.900 0.007 0.000 1.293 46 G CA -0.108 44.998 45.100 0.010 0.000 1.219 46 G HN 0.547 nan 8.290 nan 0.000 0.477 47 V N -1.054 118.861 119.914 0.002 0.000 3.036 47 V HA 0.635 4.755 4.120 -0.000 0.000 0.280 47 V C -1.437 174.650 176.094 -0.011 0.000 1.497 47 V CA 0.041 62.339 62.300 -0.002 0.000 0.982 47 V CB 1.601 33.419 31.823 -0.009 0.000 1.171 47 V HN 1.625 nan 8.190 nan 0.000 0.444 48 V N 5.882 125.786 119.914 -0.016 0.000 3.049 48 V HA 0.752 4.872 4.120 -0.000 0.000 0.309 48 V C -1.172 174.905 176.094 -0.027 0.000 1.148 48 V CA -0.693 61.589 62.300 -0.030 0.000 0.990 48 V CB 1.938 33.735 31.823 -0.043 0.000 1.039 48 V HN 0.813 nan 8.190 nan 0.000 0.430 49 L N 2.062 123.267 121.223 -0.030 0.000 2.354 49 L HA 1.038 5.378 4.340 -0.000 0.000 0.264 49 L C -0.149 176.699 176.870 -0.037 0.000 1.008 49 L CA -0.241 54.584 54.840 -0.026 0.000 0.819 49 L CB 2.020 44.078 42.059 -0.002 0.000 1.339 49 L HN 1.009 nan 8.230 nan 0.000 0.420 50 A N 1.533 124.329 122.820 -0.040 0.000 2.599 50 A HA 0.832 5.152 4.320 -0.000 0.000 0.294 50 A C -1.970 175.585 177.584 -0.047 0.000 1.055 50 A CA -0.548 51.462 52.037 -0.044 0.000 0.683 50 A CB 1.475 20.449 19.000 -0.043 0.000 1.278 50 A HN 0.453 nan 8.150 nan 0.000 0.412 51 V N 0.395 120.279 119.914 -0.050 0.000 2.971 51 V HA 0.550 4.670 4.120 -0.000 0.000 0.309 51 V C -1.050 175.017 176.094 -0.045 0.000 1.130 51 V CA -0.675 61.594 62.300 -0.052 0.000 0.964 51 V CB 2.140 33.923 31.823 -0.067 0.000 1.029 51 V HN 0.928 nan 8.190 nan 0.000 0.427 52 D N 2.854 123.230 120.400 -0.040 0.000 2.468 52 D HA 0.276 4.916 4.640 -0.000 0.000 0.218 52 D C 0.453 176.734 176.300 -0.032 0.000 1.155 52 D CA -0.316 53.665 54.000 -0.033 0.000 0.924 52 D CB 0.269 41.052 40.800 -0.029 0.000 1.029 52 D HN 0.452 nan 8.370 nan 0.000 0.515 53 R N 2.177 122.657 120.500 -0.033 0.000 2.679 53 R HA 0.220 4.560 4.340 -0.000 0.000 0.268 53 R C 0.769 177.056 176.300 -0.021 0.000 1.044 53 R CA -0.002 56.081 56.100 -0.028 0.000 1.105 53 R CB 0.793 31.076 30.300 -0.029 0.000 0.989 53 R HN 0.270 nan 8.270 nan 0.000 0.447 54 R N 2.566 123.056 120.500 -0.016 0.000 2.865 54 R HA 0.212 4.552 4.340 -0.000 0.000 0.370 54 R C -0.371 175.923 176.300 -0.009 0.000 1.168 54 R CA -0.251 55.842 56.100 -0.012 0.000 1.058 54 R CB 0.107 30.400 30.300 -0.010 0.000 1.419 54 R HN 0.572 nan 8.270 nan 0.000 0.580 55 I N 2.007 122.571 120.570 -0.010 0.000 2.849 55 I HA -0.135 4.035 4.170 -0.000 0.000 0.288 55 I C 1.747 177.861 176.117 -0.005 0.000 1.156 55 I CA 0.152 61.448 61.300 -0.007 0.000 1.394 55 I CB 0.194 38.190 38.000 -0.007 0.000 1.462 55 I HN 0.371 nan 8.210 nan 0.000 0.587 56 T N 1.606 116.158 114.554 -0.004 0.000 2.559 56 T HA -0.115 4.235 4.350 -0.000 0.000 0.251 56 T C 1.155 175.854 174.700 -0.002 0.000 1.122 56 T CA 0.625 62.723 62.100 -0.003 0.000 1.231 56 T CB -0.283 68.584 68.868 -0.002 0.000 0.881 56 T HN 0.547 nan 8.240 nan 0.000 0.397 57 S N 2.013 117.713 115.700 -0.001 0.000 2.558 57 S HA 0.098 4.568 4.470 -0.000 0.000 0.288 57 S C 0.479 175.079 174.600 -0.001 0.000 1.318 57 S CA -0.645 57.554 58.200 -0.000 0.000 1.056 57 S CB 0.388 63.588 63.200 0.001 0.000 0.853 57 S HN 0.597 nan 8.310 nan 0.000 0.505 58 K N 3.945 124.345 120.400 -0.001 0.000 2.520 58 K HA 0.294 4.614 4.320 -0.000 0.000 0.205 58 K C 0.464 177.065 176.600 0.001 0.000 1.035 58 K CA 0.230 56.517 56.287 -0.001 0.000 1.188 58 K CB -0.127 32.372 32.500 -0.001 0.000 0.894 58 K HN 0.404 nan 8.250 nan 0.000 0.497 59 L N 0.438 121.662 121.223 0.001 0.000 2.558 59 L HA 0.080 4.420 4.340 -0.000 0.000 0.225 59 L C -0.128 176.744 176.870 0.003 0.000 1.128 59 L CA 0.277 55.118 54.840 0.002 0.000 0.868 59 L CB 0.283 42.344 42.059 0.002 0.000 1.006 59 L HN 0.008 nan 8.230 nan 0.000 0.454 60 V N -0.618 119.298 119.914 0.003 0.000 2.328 60 V HA 0.230 4.350 4.120 -0.000 0.000 0.278 60 V C 0.514 176.611 176.094 0.004 0.000 1.021 60 V CA -1.413 60.890 62.300 0.004 0.000 0.838 60 V CB 0.834 32.660 31.823 0.005 0.000 0.999 60 V HN 0.096 nan 8.190 nan 0.000 0.447 61 K N 3.265 123.669 120.400 0.006 0.000 2.473 61 K HA 0.060 4.380 4.320 -0.000 0.000 0.277 61 K C 0.964 177.568 176.600 0.006 0.000 1.052 61 K CA 0.136 56.427 56.287 0.006 0.000 1.114 61 K CB 0.347 32.852 32.500 0.009 0.000 0.869 61 K HN 0.677 nan 8.250 nan 0.000 0.481 62 I N 4.249 124.821 120.570 0.003 0.000 2.700 62 I HA -0.262 3.908 4.170 -0.000 0.000 0.261 62 I C 1.939 178.057 176.117 0.001 0.000 1.219 62 I CA 0.501 61.801 61.300 -0.000 0.000 1.463 62 I CB -0.205 37.793 38.000 -0.003 0.000 1.092 62 I HN 0.529 nan 8.210 nan 0.000 0.452 63 R N 0.870 121.375 120.500 0.007 0.000 2.081 63 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 63 R C 2.495 178.806 176.300 0.019 0.000 1.131 63 R CA 1.719 57.827 56.100 0.013 0.000 0.960 63 R CB -1.561 28.750 30.300 0.018 0.000 0.856 63 R HN 0.504 nan 8.270 nan 0.000 0.436 64 S N 0.975 116.687 115.700 0.020 0.000 2.423 64 S HA -0.063 4.407 4.470 -0.000 0.000 0.231 64 S C 1.402 176.021 174.600 0.031 0.000 1.014 64 S CA 0.359 58.576 58.200 0.029 0.000 0.965 64 S CB -0.476 62.738 63.200 0.024 0.000 0.785 64 S HN 0.377 nan 8.310 nan 0.000 0.495 65 I N 2.443 123.021 120.570 0.013 0.000 2.472 65 I HA 0.145 4.315 4.170 -0.000 0.000 0.305 65 I C -0.370 175.731 176.117 -0.026 0.000 1.196 65 I CA -0.153 61.148 61.300 0.001 0.000 1.613 65 I CB -0.279 37.715 38.000 -0.011 0.000 1.501 65 I HN 0.210 nan 8.210 nan 0.000 0.754 66 E N 5.597 125.795 120.200 -0.004 0.000 2.217 66 E HA 0.003 4.353 4.350 -0.000 0.000 0.279 66 E C 0.288 176.671 176.600 -0.361 0.000 1.068 66 E CA -0.027 56.305 56.400 -0.114 0.000 0.882 66 E CB 1.051 30.849 29.700 0.162 0.000 1.039 66 E HN 0.427 nan 8.360 nan 0.000 0.418 67 K N 2.889 123.039 120.400 -0.418 0.000 2.450 67 K HA 0.161 4.481 4.320 -0.000 0.000 0.206 67 K C -0.303 176.013 176.600 -0.474 0.000 1.148 67 K CA 0.107 56.164 56.287 -0.383 0.000 1.014 67 K CB 0.706 33.097 32.500 -0.181 0.000 0.966 67 K HN 0.424 nan 8.250 nan 0.000 0.566 68 I N -0.418 119.837 120.570 -0.526 0.000 2.498 68 I HA 0.511 4.681 4.170 -0.000 0.000 0.290 68 I C -1.020 174.832 176.117 -0.442 0.000 1.032 68 I CA -0.911 60.168 61.300 -0.368 0.000 1.073 68 I CB 0.833 38.774 38.000 -0.098 0.000 1.251 68 I HN -0.250 nan 8.210 nan 0.000 0.426 69 F N 2.804 122.764 119.950 0.016 0.000 2.546 69 F HA 0.538 5.065 4.527 -0.000 0.000 0.320 69 F C 0.572 176.320 175.800 -0.087 0.000 1.076 69 F CA -0.712 57.269 58.000 -0.031 0.000 0.928 69 F CB 1.737 40.712 39.000 -0.041 0.000 1.189 69 F HN 0.561 nan 8.300 nan 0.000 0.465 70 Q N 1.952 121.757 119.800 0.008 0.000 2.259 70 Q HA 0.401 4.741 4.340 -0.000 0.000 0.249 70 Q C -0.186 175.748 176.000 -0.110 0.000 0.914 70 Q CA -0.200 55.466 55.803 -0.228 0.000 0.904 70 Q CB 0.922 29.326 28.738 -0.557 0.000 1.213 70 Q HN 0.622 nan 8.270 nan 0.000 0.428 71 I N 1.487 121.995 120.570 -0.104 0.000 4.288 71 I HA 0.334 4.504 4.170 -0.000 0.000 0.331 71 I C -0.237 175.852 176.117 -0.047 0.000 1.322 71 I CA 0.427 61.688 61.300 -0.064 0.000 1.149 71 I CB 0.202 38.175 38.000 -0.045 0.000 1.112 71 I HN 0.605 nan 8.210 nan 0.000 0.403 72 D N -0.288 120.083 120.400 -0.050 0.000 2.798 72 D HA 0.057 4.697 4.640 -0.000 0.000 0.265 72 D C -0.366 175.979 176.300 0.075 0.000 1.223 72 D CA -0.290 53.738 54.000 0.046 0.000 0.743 72 D CB 1.008 41.909 40.800 0.169 0.000 1.276 72 D HN -0.230 nan 8.370 nan 0.000 0.421 73 D N -0.577 119.898 120.400 0.124 0.000 2.362 73 D HA -0.169 4.471 4.640 -0.000 0.000 0.215 73 D C 1.224 177.655 176.300 0.217 0.000 0.978 73 D CA 1.459 55.529 54.000 0.117 0.000 0.921 73 D CB 0.002 40.850 40.800 0.079 0.000 0.895 73 D HN 0.434 nan 8.370 nan 0.000 0.494 74 H N -2.664 116.424 119.070 0.030 0.000 3.540 74 H HA 0.349 4.905 4.556 -0.000 0.000 0.259 74 H C -0.563 174.803 175.328 0.063 0.000 1.197 74 H CA -0.114 55.969 56.048 0.059 0.000 1.136 74 H CB -0.115 29.672 29.762 0.041 0.000 1.605 74 H HN -0.080 nan 8.280 nan 0.000 0.657 75 V N 1.340 121.092 119.914 -0.270 0.000 2.668 75 V HA 0.755 4.875 4.120 -0.000 0.000 0.304 75 V C -0.363 175.672 176.094 -0.098 0.000 1.071 75 V CA -0.276 61.873 62.300 -0.252 0.000 0.894 75 V CB 1.398 32.956 31.823 -0.441 0.000 1.008 75 V HN 0.708 nan 8.190 nan 0.000 0.425 76 A N 3.501 126.321 122.820 0.001 0.000 2.430 76 A HA 1.094 5.414 4.320 -0.000 0.000 0.300 76 A C -0.475 177.148 177.584 0.065 0.000 1.124 76 A CA -0.184 51.870 52.037 0.027 0.000 0.766 76 A CB 2.136 21.199 19.000 0.106 0.000 1.328 76 A HN 1.797 nan 8.150 nan 0.000 0.424 77 A N -0.688 122.182 122.820 0.084 0.000 2.606 77 A HA 0.887 5.207 4.320 -0.000 0.000 0.293 77 A C -0.581 177.056 177.584 0.088 0.000 1.082 77 A CA 0.047 52.137 52.037 0.088 0.000 0.685 77 A CB 1.223 20.274 19.000 0.086 0.000 1.284 77 A HN 2.473 nan 8.150 nan 0.000 0.408 78 A N 0.648 123.498 122.820 0.050 0.000 2.355 78 A HA 0.845 5.165 4.320 -0.000 0.000 0.317 78 A C 0.161 177.748 177.584 0.005 0.000 1.094 78 A CA 0.101 52.128 52.037 -0.018 0.000 0.764 78 A CB 0.827 19.802 19.000 -0.040 0.000 1.230 78 A HN 1.826 nan 8.150 nan 0.000 0.448 79 T N -0.813 113.724 114.554 -0.029 0.000 2.918 79 T HA 0.716 5.066 4.350 -0.000 0.000 0.283 79 T C 0.032 174.732 174.700 0.000 0.000 1.001 79 T CA -0.349 61.768 62.100 0.028 0.000 1.041 79 T CB 1.403 70.326 68.868 0.091 0.000 1.028 79 T HN 1.500 nan 8.240 nan 0.000 0.511 80 S N 0.526 116.240 115.700 0.024 0.000 2.616 80 S HA 0.661 5.131 4.470 -0.000 0.000 0.276 80 S C -0.142 174.477 174.600 0.031 0.000 1.159 80 S CA 0.256 58.465 58.200 0.015 0.000 1.000 80 S CB 0.371 63.574 63.200 0.004 0.000 1.117 80 S HN 1.770 nan 8.310 nan 0.000 0.464 81 G N 3.176 111.995 108.800 0.032 0.000 2.470 81 G HA2 0.176 4.136 3.960 -0.000 0.000 0.145 81 G HA3 0.176 4.136 3.960 -0.000 0.000 0.145 81 G C -1.705 173.220 174.900 0.041 0.000 1.223 81 G CA -0.191 44.935 45.100 0.043 0.000 1.058 81 G HN 1.278 nan 8.290 nan 0.000 0.469 82 L N 0.532 121.785 121.223 0.049 0.000 2.325 82 L HA 0.716 5.056 4.340 -0.000 0.000 0.279 82 L C 1.360 178.255 176.870 0.041 0.000 1.054 82 L CA -0.684 54.181 54.840 0.043 0.000 0.804 82 L CB 0.681 42.768 42.059 0.048 0.000 1.200 82 L HN 0.379 nan 8.230 nan 0.000 0.436 83 V N 2.575 122.513 119.914 0.040 0.000 3.041 83 V HA -0.118 4.002 4.120 -0.000 0.000 0.260 83 V C 2.570 178.680 176.094 0.028 0.000 1.105 83 V CA 1.621 63.951 62.300 0.050 0.000 1.125 83 V CB 0.208 32.069 31.823 0.064 0.000 0.730 83 V HN 1.048 nan 8.190 nan 0.000 0.479 84 A N 0.399 123.230 122.820 0.018 0.000 1.873 84 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 84 A C 1.622 179.183 177.584 -0.039 0.000 1.193 84 A CA 2.284 54.321 52.037 -0.000 0.000 0.629 84 A CB -0.550 18.460 19.000 0.017 0.000 0.826 84 A HN 0.555 nan 8.150 nan 0.000 0.447 85 D N -0.682 119.694 120.400 -0.040 0.000 2.352 85 D HA 0.462 5.102 4.640 -0.000 0.000 0.236 85 D C 1.189 177.405 176.300 -0.139 0.000 1.148 85 D CA 0.729 54.646 54.000 -0.139 0.000 0.844 85 D CB 0.241 40.998 40.800 -0.070 0.000 0.933 85 D HN 0.439 nan 8.370 nan 0.000 0.507 86 A N 0.285 123.069 122.820 -0.059 0.000 1.982 86 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 86 A C 2.093 179.630 177.584 -0.079 0.000 1.457 86 A CA 0.163 52.206 52.037 0.010 0.000 0.654 86 A CB 0.025 19.110 19.000 0.142 0.000 1.150 86 A HN 0.000 nan 8.150 nan 0.000 0.509 87 R N 0.126 120.564 120.500 -0.103 0.000 2.132 87 R HA -0.219 4.121 4.340 -0.000 0.000 0.233 87 R C 2.173 178.318 176.300 -0.259 0.000 1.125 87 R CA 2.534 58.477 56.100 -0.262 0.000 0.914 87 R CB -1.258 28.933 30.300 -0.180 0.000 0.845 87 R HN 0.561 nan 8.270 nan 0.000 0.431 88 V N -0.216 119.571 119.914 -0.212 0.000 2.257 88 V HA -0.304 3.816 4.120 -0.000 0.000 0.257 88 V C 2.145 178.071 176.094 -0.280 0.000 1.077 88 V CA 2.209 64.368 62.300 -0.235 0.000 1.063 88 V CB -0.957 30.717 31.823 -0.248 0.000 0.664 88 V HN 0.186 nan 8.190 nan 0.000 0.450 89 L N 0.295 121.317 121.223 -0.335 0.000 2.275 89 L HA 0.029 4.369 4.340 -0.000 0.000 0.215 89 L C 2.255 179.007 176.870 -0.196 0.000 1.119 89 L CA 2.236 56.895 54.840 -0.303 0.000 0.790 89 L CB -0.711 41.158 42.059 -0.317 0.000 0.919 89 L HN 0.726 nan 8.230 nan 0.000 0.443 90 I N -3.340 117.097 120.570 -0.221 0.000 2.385 90 I HA 0.019 4.189 4.170 -0.000 0.000 0.244 90 I C 1.124 177.114 176.117 -0.211 0.000 1.089 90 I CA 1.000 62.169 61.300 -0.218 0.000 1.410 90 I CB -0.628 37.173 38.000 -0.331 0.000 1.117 90 I HN -0.116 nan 8.210 nan 0.000 0.429 91 D N 1.052 121.304 120.400 -0.246 0.000 2.489 91 D HA -0.056 4.584 4.640 -0.000 0.000 0.264 91 D C 1.406 177.629 176.300 -0.129 0.000 1.294 91 D CA 0.554 54.446 54.000 -0.179 0.000 0.938 91 D CB -0.125 40.570 40.800 -0.175 0.000 0.985 91 D HN 0.461 nan 8.370 nan 0.000 0.492 92 R N -0.888 119.539 120.500 -0.122 0.000 2.709 92 R HA 0.256 4.596 4.340 -0.000 0.000 0.200 92 R C 1.283 177.542 176.300 -0.068 0.000 0.974 92 R CA 0.752 56.798 56.100 -0.090 0.000 1.416 92 R CB -0.300 29.934 30.300 -0.111 0.000 1.709 92 R HN -0.082 nan 8.270 nan 0.000 0.546 93 A N 0.995 123.767 122.820 -0.080 0.000 1.903 93 A HA 0.155 4.475 4.320 -0.000 0.000 0.213 93 A C 1.879 179.435 177.584 -0.046 0.000 1.185 93 A CA 0.887 52.892 52.037 -0.055 0.000 0.628 93 A CB -0.325 18.643 19.000 -0.055 0.000 0.830 93 A HN 0.257 nan 8.150 nan 0.000 0.446 94 R N -1.047 119.414 120.500 -0.066 0.000 2.170 94 R HA -0.143 4.197 4.340 -0.000 0.000 0.242 94 R C 1.838 178.119 176.300 -0.032 0.000 1.145 94 R CA 1.352 57.418 56.100 -0.056 0.000 0.984 94 R CB -0.402 29.846 30.300 -0.085 0.000 0.869 94 R HN 0.441 nan 8.270 nan 0.000 0.455 95 L N 0.310 121.513 121.223 -0.033 0.000 2.034 95 L HA -0.073 4.267 4.340 -0.000 0.000 0.203 95 L C 1.980 178.860 176.870 0.017 0.000 1.074 95 L CA 1.637 56.471 54.840 -0.011 0.000 0.748 95 L CB -0.296 41.752 42.059 -0.019 0.000 0.905 95 L HN -0.055 nan 8.230 nan 0.000 0.439 96 E N -0.807 119.402 120.200 0.015 0.000 2.463 96 E HA -0.134 4.216 4.350 -0.000 0.000 0.201 96 E C 1.885 178.525 176.600 0.066 0.000 1.045 96 E CA 0.857 57.284 56.400 0.046 0.000 0.872 96 E CB 0.010 29.729 29.700 0.032 0.000 0.797 96 E HN 0.506 nan 8.360 nan 0.000 0.538 97 A N -0.310 122.532 122.820 0.038 0.000 1.935 97 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 97 A C 1.907 179.547 177.584 0.092 0.000 1.178 97 A CA 0.609 52.669 52.037 0.039 0.000 0.640 97 A CB 0.023 19.028 19.000 0.008 0.000 0.825 97 A HN 0.110 nan 8.150 nan 0.000 0.447 98 Q N -0.474 119.374 119.800 0.079 0.000 2.339 98 Q HA 0.185 4.525 4.340 -0.000 0.000 0.205 98 Q C 1.993 178.059 176.000 0.110 0.000 0.925 98 Q CA 0.430 56.285 55.803 0.087 0.000 0.898 98 Q CB -0.210 28.556 28.738 0.047 0.000 1.013 98 Q HN 0.712 nan 8.270 nan 0.000 0.504 99 I N 0.268 120.902 120.570 0.107 0.000 2.091 99 I HA -0.366 3.804 4.170 -0.000 0.000 0.239 99 I C 2.306 178.523 176.117 0.166 0.000 1.061 99 I CA 1.678 63.041 61.300 0.104 0.000 1.317 99 I CB -0.407 37.648 38.000 0.092 0.000 1.031 99 I HN 0.179 nan 8.210 nan 0.000 0.401 100 Y N 1.468 121.823 120.300 0.093 0.000 2.114 100 Y HA -0.348 4.202 4.550 0.000 0.000 0.282 100 Y C 2.763 178.781 175.900 0.197 0.000 1.165 100 Y CA 1.783 59.989 58.100 0.176 0.000 1.148 100 Y CB -0.226 38.314 38.460 0.134 0.000 0.972 100 Y HN 0.003 nan 8.280 nan 0.000 0.504 101 R N 0.488 121.248 120.500 0.433 0.000 2.241 101 R HA -0.163 4.177 4.340 -0.000 0.000 0.224 101 R C 2.120 178.511 176.300 0.151 0.000 1.101 101 R CA 1.336 57.612 56.100 0.294 0.000 0.995 101 R CB -0.305 30.107 30.300 0.187 0.000 0.870 101 R HN 0.617 nan 8.270 nan 0.000 0.463 102 L N -0.291 120.994 121.223 0.102 0.000 2.316 102 L HA 0.067 4.407 4.340 -0.000 0.000 0.207 102 L C 1.176 178.026 176.870 -0.032 0.000 1.070 102 L CA 1.108 55.968 54.840 0.032 0.000 0.820 102 L CB 0.290 42.363 42.059 0.023 0.000 0.992 102 L HN 0.079 nan 8.230 nan 0.000 0.466 103 T N -3.489 111.015 114.554 -0.084 0.000 3.287 103 T HA 0.216 4.566 4.350 -0.000 0.000 0.253 103 T C 0.160 174.537 174.700 -0.539 0.000 0.975 103 T CA -0.100 61.836 62.100 -0.273 0.000 0.912 103 T CB -0.112 68.572 68.868 -0.306 0.000 1.071 103 T HN 0.463 nan 8.240 nan 0.000 0.578 104 Y N -0.519 119.682 120.300 -0.166 0.000 3.004 104 Y HA 0.441 4.991 4.550 -0.000 0.000 0.236 104 Y C 2.010 177.870 175.900 -0.066 0.000 1.097 104 Y CA 0.051 58.050 58.100 -0.168 0.000 1.351 104 Y CB 0.070 38.330 38.460 -0.334 0.000 1.406 104 Y HN 0.322 nan 8.280 nan 0.000 0.460 105 G N 0.374 109.269 108.800 0.159 0.000 2.339 105 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.209 105 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.209 105 G C 0.008 174.986 174.900 0.130 0.000 1.015 105 G CA -0.070 45.097 45.100 0.112 0.000 0.635 105 G HN 0.220 nan 8.290 nan 0.000 0.499 106 E N 1.897 122.206 120.200 0.182 0.000 2.415 106 E HA 0.254 4.604 4.350 -0.000 0.000 0.263 106 E C 0.041 176.749 176.600 0.180 0.000 0.995 106 E CA -0.062 56.441 56.400 0.171 0.000 0.915 106 E CB 0.490 30.307 29.700 0.194 0.000 0.951 106 E HN 0.482 nan 8.360 nan 0.000 0.449 107 E N 2.671 122.883 120.200 0.021 0.000 2.614 107 E HA -0.093 4.257 4.350 -0.000 0.000 0.245 107 E C 0.225 176.830 176.600 0.007 0.000 1.039 107 E CA 0.057 56.397 56.400 -0.099 0.000 0.948 107 E CB 0.194 29.603 29.700 -0.484 0.000 0.937 107 E HN 0.425 nan 8.360 nan 0.000 0.498 108 I N 3.505 124.069 120.570 -0.009 0.000 2.943 108 I HA -0.145 4.025 4.170 -0.000 0.000 0.296 108 I C 0.533 176.503 176.117 -0.246 0.000 1.220 108 I CA 0.459 61.495 61.300 -0.441 0.000 1.409 108 I CB 0.381 38.097 38.000 -0.474 0.000 1.374 108 I HN 0.367 nan 8.210 nan 0.000 0.545 109 S N 5.970 121.470 115.700 -0.333 0.000 2.561 109 S HA -0.006 4.464 4.470 -0.000 0.000 0.294 109 S C 1.187 175.704 174.600 -0.138 0.000 1.294 109 S CA 0.008 58.121 58.200 -0.144 0.000 1.055 109 S CB 0.360 63.483 63.200 -0.128 0.000 0.819 109 S HN 0.608 nan 8.310 nan 0.000 0.503 110 I N 3.346 123.897 120.570 -0.031 0.000 2.480 110 I HA -0.025 4.145 4.170 -0.000 0.000 0.251 110 I C 2.447 178.526 176.117 -0.063 0.000 1.124 110 I CA 0.894 62.196 61.300 0.002 0.000 1.444 110 I CB -0.418 37.669 38.000 0.146 0.000 1.098 110 I HN 0.781 nan 8.210 nan 0.000 0.428 111 E N 1.128 121.300 120.200 -0.046 0.000 2.265 111 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 111 E C 2.139 178.558 176.600 -0.302 0.000 0.996 111 E CA 1.102 57.320 56.400 -0.303 0.000 0.832 111 E CB 0.229 29.890 29.700 -0.065 0.000 0.756 111 E HN 0.307 nan 8.360 nan 0.000 0.491 112 M N 0.056 119.538 119.600 -0.197 0.000 2.257 112 M HA -0.020 4.460 4.480 -0.000 0.000 0.260 112 M C 2.308 178.506 176.300 -0.170 0.000 1.102 112 M CA 0.603 55.802 55.300 -0.168 0.000 1.169 112 M CB -1.350 31.154 32.600 -0.159 0.000 1.323 112 M HN 0.233 nan 8.290 nan 0.000 0.447 113 L N 1.265 122.374 121.223 -0.189 0.000 2.089 113 L HA -0.150 4.190 4.340 -0.000 0.000 0.213 113 L C 2.365 179.160 176.870 -0.125 0.000 1.079 113 L CA 2.298 57.053 54.840 -0.142 0.000 0.758 113 L CB -1.132 40.846 42.059 -0.134 0.000 0.891 113 L HN 0.262 nan 8.230 nan 0.000 0.433 114 A N -0.366 122.342 122.820 -0.188 0.000 1.841 114 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 114 A C 2.264 179.741 177.584 -0.177 0.000 1.199 114 A CA 2.055 53.962 52.037 -0.217 0.000 0.621 114 A CB -0.736 17.975 19.000 -0.482 0.000 0.835 114 A HN 0.496 nan 8.150 nan 0.000 0.445 115 K N -0.754 119.517 120.400 -0.214 0.000 2.520 115 K HA -0.187 4.133 4.320 -0.000 0.000 0.197 115 K C 1.819 178.378 176.600 -0.069 0.000 1.044 115 K CA 1.447 57.652 56.287 -0.136 0.000 0.938 115 K CB -0.046 32.376 32.500 -0.129 0.000 0.767 115 K HN 0.389 nan 8.250 nan 0.000 0.481 116 K N 1.516 121.880 120.400 -0.061 0.000 2.108 116 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 116 K C 1.708 178.304 176.600 -0.007 0.000 1.036 116 K CA 0.625 56.901 56.287 -0.020 0.000 0.965 116 K CB -0.027 32.466 32.500 -0.010 0.000 0.804 116 K HN 0.068 nan 8.250 nan 0.000 0.454 117 I N -0.158 120.404 120.570 -0.015 0.000 3.444 117 I HA -0.009 4.161 4.170 -0.000 0.000 0.287 117 I C 1.437 177.570 176.117 0.026 0.000 1.302 117 I CA 0.831 62.134 61.300 0.005 0.000 1.368 117 I CB -1.550 36.444 38.000 -0.010 0.000 1.048 117 I HN 0.235 nan 8.210 nan 0.000 0.487 118 C N 0.884 120.188 119.300 0.005 0.000 2.735 118 C HA 0.118 4.578 4.460 -0.000 0.000 0.271 118 C C 2.134 177.135 174.990 0.019 0.000 1.281 118 C CA 0.274 59.302 59.018 0.016 0.000 1.719 118 C CB -0.571 27.162 27.740 -0.012 0.000 2.024 118 C HN 0.463 nan 8.230 nan 0.000 0.566 119 D N 1.141 121.549 120.400 0.013 0.000 2.091 119 D HA -0.022 4.618 4.640 -0.000 0.000 0.199 119 D C 1.987 178.311 176.300 0.040 0.000 0.980 119 D CA 1.289 55.304 54.000 0.024 0.000 0.831 119 D CB -0.364 40.447 40.800 0.019 0.000 0.987 119 D HN 0.468 nan 8.370 nan 0.000 0.460 120 I N 0.749 121.345 120.570 0.044 0.000 2.185 120 I HA -0.323 3.847 4.170 -0.000 0.000 0.246 120 I C 2.342 178.483 176.117 0.040 0.000 1.088 120 I CA 1.269 62.605 61.300 0.059 0.000 1.347 120 I CB -0.242 37.792 38.000 0.057 0.000 1.041 120 I HN -0.029 nan 8.210 nan 0.000 0.415 121 K N 0.339 120.764 120.400 0.041 0.000 2.211 121 K HA -0.212 4.108 4.320 -0.000 0.000 0.203 121 K C 2.291 178.846 176.600 -0.076 0.000 1.050 121 K CA 0.934 57.192 56.287 -0.048 0.000 0.945 121 K CB -0.041 32.513 32.500 0.089 0.000 0.732 121 K HN 0.234 nan 8.250 nan 0.000 0.451 122 Q N 0.562 120.368 119.800 0.009 0.000 2.083 122 Q HA -0.094 4.246 4.340 -0.000 0.000 0.198 122 Q C 1.855 177.902 176.000 0.079 0.000 0.969 122 Q CA 1.748 57.573 55.803 0.037 0.000 0.838 122 Q CB -0.204 28.562 28.738 0.046 0.000 0.900 122 Q HN 0.322 nan 8.270 nan 0.000 0.436 123 A N 0.116 122.997 122.820 0.102 0.000 1.908 123 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 123 A C 1.907 179.593 177.584 0.169 0.000 1.181 123 A CA 1.398 53.518 52.037 0.137 0.000 0.627 123 A CB -1.297 17.744 19.000 0.068 0.000 0.818 123 A HN 0.557 nan 8.150 nan 0.000 0.445 124 Y N 0.546 120.781 120.300 -0.110 0.000 2.736 124 Y HA -0.143 4.407 4.550 -0.000 0.000 0.298 124 Y C 2.396 178.234 175.900 -0.104 0.000 1.156 124 Y CA 1.103 59.102 58.100 -0.168 0.000 1.384 124 Y CB -0.152 38.025 38.460 -0.473 0.000 0.976 124 Y HN 0.343 nan 8.280 nan 0.000 0.556 125 T N -0.942 113.662 114.554 0.084 0.000 2.976 125 T HA -0.126 4.224 4.350 -0.000 0.000 0.257 125 T C 1.376 176.130 174.700 0.089 0.000 1.051 125 T CA 1.085 63.227 62.100 0.069 0.000 1.141 125 T CB -0.003 68.906 68.868 0.069 0.000 0.881 125 T HN 0.487 nan 8.240 nan 0.000 0.461 126 Q N 0.120 119.995 119.800 0.124 0.000 2.157 126 Q HA 0.312 4.652 4.340 -0.000 0.000 0.229 126 Q C -0.565 175.384 176.000 -0.085 0.000 0.827 126 Q CA -0.319 55.511 55.803 0.045 0.000 1.055 126 Q CB 0.100 28.844 28.738 0.011 0.000 1.157 126 Q HN 0.420 nan 8.270 nan 0.000 0.482 127 H N -0.425 118.615 119.070 -0.051 0.000 2.797 127 H HA 0.537 5.093 4.556 -0.000 0.000 0.372 127 H C -0.093 175.186 175.328 -0.083 0.000 1.168 127 H CA -0.291 55.713 56.048 -0.073 0.000 1.163 127 H CB 1.804 31.505 29.762 -0.102 0.000 1.778 127 H HN 0.343 nan 8.280 nan 0.000 0.551 128 G N 0.355 109.179 108.800 0.040 0.000 2.202 128 G HA2 0.327 4.287 3.960 -0.000 0.000 0.251 128 G HA3 0.327 4.287 3.960 -0.000 0.000 0.251 128 G C 0.586 175.475 174.900 -0.018 0.000 1.219 128 G CA 0.366 45.466 45.100 0.000 0.000 0.943 128 G HN 1.049 nan 8.290 nan 0.000 0.465 129 G N -0.361 108.427 108.800 -0.020 0.000 2.415 129 G HA2 0.201 4.161 3.960 -0.000 0.000 0.283 129 G HA3 0.201 4.161 3.960 -0.000 0.000 0.283 129 G C -0.202 174.662 174.900 -0.061 0.000 1.014 129 G CA 0.229 45.313 45.100 -0.026 0.000 1.323 129 G HN 1.991 nan 8.290 nan 0.000 0.502 130 V N 2.920 122.799 119.914 -0.058 0.000 2.859 130 V HA 0.522 4.642 4.120 -0.000 0.000 0.276 130 V C 0.180 176.270 176.094 -0.008 0.000 1.496 130 V CA -0.430 61.823 62.300 -0.080 0.000 0.929 130 V CB 1.313 32.939 31.823 -0.328 0.000 1.147 130 V HN 1.271 nan 8.190 nan 0.000 0.449 131 R N 6.466 127.006 120.500 0.066 0.000 2.347 131 R HA 0.544 4.884 4.340 -0.000 0.000 0.304 131 R C -2.454 173.912 176.300 0.110 0.000 1.072 131 R CA -1.206 54.950 56.100 0.093 0.000 0.980 131 R CB 0.297 30.665 30.300 0.113 0.000 0.986 131 R HN 0.419 nan 8.270 nan 0.000 0.448 132 P HA -0.126 nan 4.420 nan 0.000 0.277 132 P C -0.738 176.520 177.300 -0.071 0.000 1.269 132 P CA 0.207 63.229 63.100 -0.130 0.000 0.840 132 P CB 0.295 31.962 31.700 -0.056 0.000 1.156 133 F N -1.642 118.357 119.950 0.082 0.000 2.404 133 F HA 0.408 4.935 4.527 -0.000 0.000 0.339 133 F C 1.508 177.335 175.800 0.046 0.000 1.105 133 F CA -0.856 57.168 58.000 0.040 0.000 1.087 133 F CB 0.910 39.899 39.000 -0.018 0.000 1.143 133 F HN 0.183 nan 8.300 nan 0.000 0.491 134 G N 2.494 111.443 108.800 0.249 0.000 3.458 134 G HA2 0.398 4.358 3.960 -0.000 0.000 0.256 134 G HA3 0.398 4.358 3.960 -0.000 0.000 0.256 134 G C -0.913 174.063 174.900 0.126 0.000 0.938 134 G CA -0.115 45.076 45.100 0.151 0.000 1.890 134 G HN 0.533 nan 8.290 nan 0.000 0.639 135 V N -0.891 119.106 119.914 0.139 0.000 3.120 135 V HA 0.840 4.960 4.120 -0.000 0.000 0.303 135 V C -1.080 175.073 176.094 0.098 0.000 1.238 135 V CA -0.670 61.693 62.300 0.105 0.000 1.008 135 V CB 2.229 34.105 31.823 0.088 0.000 1.064 135 V HN 0.217 nan 8.190 nan 0.000 0.434 136 S N 4.890 120.636 115.700 0.075 0.000 2.542 136 S HA 0.876 5.346 4.470 -0.000 0.000 0.293 136 S C -0.964 173.677 174.600 0.068 0.000 1.089 136 S CA -0.608 57.636 58.200 0.073 0.000 0.961 136 S CB 1.576 64.813 63.200 0.061 0.000 1.062 136 S HN 0.768 nan 8.310 nan 0.000 0.483 137 L N 2.208 123.478 121.223 0.078 0.000 2.354 137 L HA 0.621 4.961 4.340 -0.000 0.000 0.264 137 L C -1.149 175.774 176.870 0.088 0.000 1.008 137 L CA -0.746 54.141 54.840 0.077 0.000 0.819 137 L CB 1.437 43.544 42.059 0.080 0.000 1.339 137 L HN 0.387 nan 8.230 nan 0.000 0.420 138 L N 3.795 125.062 121.223 0.074 0.000 2.324 138 L HA 0.515 4.855 4.340 -0.000 0.000 0.274 138 L C -0.805 176.117 176.870 0.087 0.000 1.012 138 L CA -0.351 54.535 54.840 0.076 0.000 0.859 138 L CB 1.164 43.241 42.059 0.031 0.000 1.224 138 L HN 0.432 nan 8.230 nan 0.000 0.429 139 I N 2.518 123.167 120.570 0.132 0.000 2.577 139 I HA 0.866 5.036 4.170 -0.000 0.000 0.305 139 I C 0.252 176.437 176.117 0.113 0.000 0.986 139 I CA -0.252 61.127 61.300 0.132 0.000 1.189 139 I CB 1.899 40.000 38.000 0.170 0.000 1.355 139 I HN 0.608 nan 8.210 nan 0.000 0.476 140 A N 2.528 125.391 122.820 0.071 0.000 2.590 140 A HA 0.895 5.215 4.320 -0.000 0.000 0.294 140 A C -0.579 177.009 177.584 0.006 0.000 1.046 140 A CA 0.089 52.139 52.037 0.021 0.000 0.684 140 A CB 1.089 20.083 19.000 -0.009 0.000 1.279 140 A HN 1.172 nan 8.150 nan 0.000 0.415 141 G N -0.464 108.328 108.800 -0.014 0.000 2.393 141 G HA2 0.525 4.485 3.960 -0.000 0.000 0.264 141 G HA3 0.525 4.485 3.960 -0.000 0.000 0.264 141 G C -1.869 173.033 174.900 0.003 0.000 1.221 141 G CA -0.315 44.767 45.100 -0.029 0.000 0.912 141 G HN 0.918 nan 8.290 nan 0.000 0.483 142 I N 1.897 122.489 120.570 0.037 0.000 2.428 142 I HA 0.297 4.467 4.170 -0.000 0.000 0.279 142 I C -0.895 175.314 176.117 0.153 0.000 1.040 142 I CA -0.697 60.662 61.300 0.098 0.000 1.171 142 I CB 0.655 38.728 38.000 0.122 0.000 1.312 142 I HN 0.427 nan 8.210 nan 0.000 0.470 143 D N 7.323 127.783 120.400 0.099 0.000 2.558 143 D HA 0.137 4.777 4.640 -0.000 0.000 0.221 143 D C -0.002 176.345 176.300 0.078 0.000 1.143 143 D CA 0.020 54.081 54.000 0.102 0.000 1.010 143 D CB -0.002 40.849 40.800 0.085 0.000 1.068 143 D HN 0.320 nan 8.370 nan 0.000 0.511 144 K N 2.876 123.325 120.400 0.082 0.000 4.868 144 K HA -0.253 4.067 4.320 -0.000 0.000 0.324 144 K C 0.155 176.782 176.600 0.044 0.000 0.971 144 K CA 0.286 56.605 56.287 0.053 0.000 1.034 144 K CB -0.780 31.744 32.500 0.041 0.000 1.672 144 K HN 0.467 nan 8.250 nan 0.000 0.426 145 N N -1.086 117.641 118.700 0.045 0.000 2.946 145 N HA -0.218 4.522 4.740 -0.000 0.000 0.223 145 N C 0.024 175.553 175.510 0.031 0.000 0.850 145 N CA 2.047 55.118 53.050 0.034 0.000 1.057 145 N CB -0.510 37.993 38.487 0.026 0.000 1.020 145 N HN 0.739 nan 8.380 nan 0.000 0.616 146 E N 0.917 121.138 120.200 0.035 0.000 2.089 146 E HA 0.620 4.970 4.350 -0.000 0.000 0.284 146 E C -0.671 175.942 176.600 0.022 0.000 1.023 146 E CA -0.262 56.154 56.400 0.027 0.000 0.819 146 E CB 0.666 30.384 29.700 0.030 0.000 1.076 146 E HN 0.321 nan 8.360 nan 0.000 0.396 147 A N 5.777 128.602 122.820 0.009 0.000 2.252 147 A HA 0.683 5.003 4.320 -0.000 0.000 0.309 147 A C -0.329 177.231 177.584 -0.041 0.000 1.285 147 A CA -0.521 51.514 52.037 -0.004 0.000 0.900 147 A CB 0.415 19.417 19.000 0.005 0.000 1.157 147 A HN 0.715 nan 8.150 nan 0.000 0.536 148 R N 0.552 121.001 120.500 -0.086 0.000 2.885 148 R HA 0.796 5.136 4.340 -0.000 0.000 0.260 148 R C -1.815 174.303 176.300 -0.302 0.000 1.107 148 R CA -0.880 55.092 56.100 -0.213 0.000 0.978 148 R CB 1.888 32.014 30.300 -0.291 0.000 1.227 148 R HN 0.626 nan 8.270 nan 0.000 0.473 149 L N 0.478 121.379 121.223 -0.536 0.000 2.513 149 L HA 0.597 4.937 4.340 -0.000 0.000 0.261 149 L C -1.993 174.528 176.870 -0.581 0.000 0.945 149 L CA -0.304 54.298 54.840 -0.397 0.000 0.848 149 L CB 1.866 43.823 42.059 -0.169 0.000 1.334 149 L HN 0.474 nan 8.230 nan 0.000 0.407 150 F N 2.299 122.281 119.950 0.053 0.000 2.540 150 F HA 0.549 5.076 4.527 -0.000 0.000 0.317 150 F C -0.134 175.723 175.800 0.095 0.000 1.104 150 F CA -0.511 57.523 58.000 0.056 0.000 0.913 150 F CB 2.072 41.080 39.000 0.014 0.000 1.170 150 F HN 0.558 nan 8.300 nan 0.000 0.450 151 E N 1.971 122.372 120.200 0.335 0.000 2.133 151 E HA 0.435 4.785 4.350 -0.000 0.000 0.274 151 E C -0.961 175.751 176.600 0.188 0.000 0.930 151 E CA -0.578 55.981 56.400 0.265 0.000 0.770 151 E CB 1.208 31.155 29.700 0.411 0.000 1.104 151 E HN 0.693 nan 8.360 nan 0.000 0.403 152 T N 1.404 116.040 114.554 0.137 0.000 2.867 152 T HA 0.368 4.718 4.350 -0.000 0.000 0.282 152 T C -0.407 174.346 174.700 0.090 0.000 1.000 152 T CA -1.008 61.150 62.100 0.098 0.000 1.042 152 T CB 1.524 70.442 68.868 0.082 0.000 0.973 152 T HN 0.441 nan 8.240 nan 0.000 0.465 153 D N 1.951 122.397 120.400 0.076 0.000 2.350 153 D HA 0.411 5.051 4.640 -0.000 0.000 0.245 153 D C -2.474 173.866 176.300 0.067 0.000 1.036 153 D CA -2.716 51.325 54.000 0.069 0.000 0.848 153 D CB 1.827 42.661 40.800 0.057 0.000 1.307 153 D HN 0.174 nan 8.370 nan 0.000 0.469 154 P HA 0.040 nan 4.420 nan 0.000 0.304 154 P C -0.863 176.454 177.300 0.028 0.000 1.487 154 P CA 0.702 63.841 63.100 0.066 0.000 0.753 154 P CB -0.568 31.175 31.700 0.072 0.000 1.663 155 S N -2.631 113.087 115.700 0.030 0.000 3.685 155 S HA 0.416 4.886 4.470 -0.000 0.000 0.106 155 S C 0.113 174.730 174.600 0.028 0.000 0.859 155 S CA -0.380 57.834 58.200 0.023 0.000 0.823 155 S CB -1.197 62.017 63.200 0.023 0.000 1.208 155 S HN 0.501 nan 8.310 nan 0.000 0.695 156 G N -0.130 108.687 108.800 0.028 0.000 2.777 156 G HA2 0.447 4.407 3.960 -0.000 0.000 0.686 156 G HA3 0.447 4.407 3.960 -0.000 0.000 0.686 156 G C -0.237 174.676 174.900 0.022 0.000 1.177 156 G CA -0.487 44.625 45.100 0.021 0.000 0.775 156 G HN 2.191 nan 8.290 nan 0.000 0.613 157 A N 1.436 124.263 122.820 0.011 0.000 2.517 157 A HA 0.568 4.888 4.320 -0.000 0.000 0.300 157 A C -0.093 177.492 177.584 0.001 0.000 1.225 157 A CA -0.187 51.861 52.037 0.019 0.000 0.883 157 A CB 0.116 19.144 19.000 0.047 0.000 1.459 157 A HN 1.535 nan 8.150 nan 0.000 0.437 158 L N 3.397 124.614 121.223 -0.010 0.000 2.873 158 L HA 0.290 4.630 4.340 -0.000 0.000 0.236 158 L C -0.067 176.795 176.870 -0.014 0.000 1.375 158 L CA 0.312 55.141 54.840 -0.018 0.000 1.239 158 L CB -0.627 41.419 42.059 -0.020 0.000 1.603 158 L HN 0.679 nan 8.230 nan 0.000 0.430 159 I N -1.853 118.713 120.570 -0.006 0.000 2.428 159 I HA 0.351 4.521 4.170 -0.000 0.000 0.279 159 I C -0.124 175.904 176.117 -0.148 0.000 1.040 159 I CA -0.473 60.726 61.300 -0.168 0.000 1.171 159 I CB 1.164 38.999 38.000 -0.276 0.000 1.312 159 I HN 0.203 nan 8.210 nan 0.000 0.470 160 E N 6.351 126.485 120.200 -0.110 0.000 2.014 160 E HA 0.292 4.642 4.350 -0.000 0.000 0.275 160 E C -1.336 175.095 176.600 -0.282 0.000 0.997 160 E CA -0.551 55.765 56.400 -0.140 0.000 0.804 160 E CB 0.674 30.377 29.700 0.005 0.000 1.090 160 E HN 0.576 nan 8.360 nan 0.000 0.401 161 Y N 2.727 122.941 120.300 -0.142 0.000 2.316 161 Y HA 0.141 4.691 4.550 -0.000 0.000 0.324 161 Y C 1.318 177.109 175.900 -0.182 0.000 1.267 161 Y CA -0.553 57.463 58.100 -0.141 0.000 1.311 161 Y CB 0.981 39.357 38.460 -0.141 0.000 1.267 161 Y HN 0.414 nan 8.280 nan 0.000 0.516 162 K N 1.097 121.500 120.400 0.005 0.000 2.418 162 K HA 0.432 4.752 4.320 -0.000 0.000 0.195 162 K C -0.975 175.441 176.600 -0.307 0.000 1.035 162 K CA 0.529 56.774 56.287 -0.070 0.000 1.003 162 K CB 0.298 32.851 32.500 0.089 0.000 0.793 162 K HN 0.670 nan 8.250 nan 0.000 0.494 163 A N -1.454 121.180 122.820 -0.310 0.000 2.588 163 A HA 0.438 4.758 4.320 -0.000 0.000 0.305 163 A C -0.627 176.720 177.584 -0.396 0.000 0.991 163 A CA -0.453 51.361 52.037 -0.373 0.000 0.784 163 A CB 0.432 19.068 19.000 -0.607 0.000 1.189 163 A HN -0.014 nan 8.150 nan 0.000 0.390 164 T N -0.472 113.847 114.554 -0.392 0.000 2.661 164 T HA 0.981 5.331 4.350 -0.000 0.000 0.305 164 T C -1.308 173.191 174.700 -0.335 0.000 1.441 164 T CA 0.607 62.375 62.100 -0.554 0.000 0.999 164 T CB 1.360 69.484 68.868 -1.241 0.000 1.650 164 T HN 2.606 nan 8.240 nan 0.000 0.489 165 A N 0.981 123.616 122.820 -0.308 0.000 2.594 165 A HA 0.843 5.163 4.320 -0.000 0.000 0.295 165 A C -1.444 176.060 177.584 -0.134 0.000 1.071 165 A CA -0.719 51.213 52.037 -0.175 0.000 0.685 165 A CB 1.050 19.969 19.000 -0.136 0.000 1.285 165 A HN 1.238 nan 8.150 nan 0.000 0.405 166 I N -1.423 119.099 120.570 -0.080 0.000 2.894 166 I HA 0.936 5.106 4.170 -0.000 0.000 0.302 166 I C 0.315 176.414 176.117 -0.031 0.000 1.188 166 I CA -0.205 61.068 61.300 -0.046 0.000 1.014 166 I CB 2.017 40.006 38.000 -0.019 0.000 1.242 166 I HN 2.033 nan 8.210 nan 0.000 0.430 167 G N 2.813 111.601 108.800 -0.019 0.000 2.460 167 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.207 167 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.207 167 G C 0.320 175.212 174.900 -0.013 0.000 1.170 167 G CA 0.460 45.553 45.100 -0.012 0.000 1.151 167 G HN 1.131 nan 8.290 nan 0.000 0.575 168 S N 0.196 115.888 115.700 -0.014 0.000 2.523 168 S HA 0.082 4.552 4.470 -0.000 0.000 0.226 168 S C 2.201 176.791 174.600 -0.018 0.000 1.062 168 S CA 2.780 60.972 58.200 -0.013 0.000 1.207 168 S CB -1.179 62.013 63.200 -0.014 0.000 1.151 168 S HN 2.248 nan 8.310 nan 0.000 0.408 169 G N 1.368 110.154 108.800 -0.023 0.000 3.397 169 G HA2 0.179 4.138 3.960 -0.000 0.000 0.248 169 G HA3 0.179 4.138 3.960 -0.000 0.000 0.248 169 G C 0.954 175.834 174.900 -0.033 0.000 1.284 169 G CA -0.362 44.722 45.100 -0.026 0.000 1.570 169 G HN 0.482 nan 8.290 nan 0.000 0.587 170 R N 0.699 121.179 120.500 -0.033 0.000 2.205 170 R HA -0.134 4.206 4.340 -0.000 0.000 0.221 170 R C -0.239 176.036 176.300 -0.042 0.000 1.101 170 R CA 2.040 58.115 56.100 -0.043 0.000 0.869 170 R CB -1.076 29.203 30.300 -0.035 0.000 0.815 170 R HN 0.217 nan 8.270 nan 0.000 0.434 171 P HA -0.146 nan 4.420 nan 0.000 0.217 171 P C 1.432 178.715 177.300 -0.029 0.000 1.148 171 P CA 1.120 64.204 63.100 -0.028 0.000 0.834 171 P CB -0.056 31.633 31.700 -0.018 0.000 0.783 172 V N -0.109 119.788 119.914 -0.028 0.000 2.231 172 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 172 V C 2.517 178.593 176.094 -0.031 0.000 1.054 172 V CA 2.634 64.918 62.300 -0.026 0.000 1.015 172 V CB -1.460 30.349 31.823 -0.024 0.000 0.638 172 V HN 0.087 nan 8.190 nan 0.000 0.444 173 V N -3.063 116.826 119.914 -0.042 0.000 2.672 173 V HA 0.032 4.152 4.120 -0.000 0.000 0.242 173 V C 2.152 178.206 176.094 -0.067 0.000 1.059 173 V CA 1.485 63.755 62.300 -0.049 0.000 1.081 173 V CB -0.540 31.250 31.823 -0.054 0.000 0.752 173 V HN 0.439 nan 8.190 nan 0.000 0.472 174 M N 0.551 120.101 119.600 -0.084 0.000 2.703 174 M HA -0.113 4.367 4.480 -0.000 0.000 0.253 174 M C 1.402 177.655 176.300 -0.078 0.000 1.060 174 M CA 1.736 56.968 55.300 -0.113 0.000 1.059 174 M CB -0.181 32.351 32.600 -0.114 0.000 1.399 174 M HN 0.580 nan 8.290 nan 0.000 0.526 175 E N -1.610 118.559 120.200 -0.051 0.000 2.676 175 E HA -0.002 4.348 4.350 -0.000 0.000 0.225 175 E C 1.165 177.752 176.600 -0.021 0.000 0.944 175 E CA -0.071 56.311 56.400 -0.029 0.000 1.156 175 E CB 0.290 29.977 29.700 -0.021 0.000 1.117 175 E HN 0.360 nan 8.360 nan 0.000 0.523 176 L N 0.789 121.996 121.223 -0.026 0.000 2.049 176 L HA -0.002 4.338 4.340 -0.000 0.000 0.203 176 L C 1.765 178.631 176.870 -0.007 0.000 1.074 176 L CA 1.553 56.384 54.840 -0.015 0.000 0.749 176 L CB -0.410 41.638 42.059 -0.018 0.000 0.907 176 L HN 0.012 nan 8.230 nan 0.000 0.439 177 L N 0.571 121.780 121.223 -0.024 0.000 2.197 177 L HA -0.228 4.112 4.340 -0.000 0.000 0.215 177 L C 2.549 179.425 176.870 0.010 0.000 1.095 177 L CA 1.859 56.689 54.840 -0.017 0.000 0.764 177 L CB -1.314 40.688 42.059 -0.095 0.000 0.897 177 L HN 0.489 nan 8.230 nan 0.000 0.436 178 E N -0.268 119.928 120.200 -0.005 0.000 2.301 178 E HA -0.251 4.099 4.350 -0.000 0.000 0.202 178 E C 1.712 178.335 176.600 0.038 0.000 1.017 178 E CA 1.650 58.056 56.400 0.011 0.000 0.831 178 E CB 0.139 29.841 29.700 0.004 0.000 0.742 178 E HN 0.556 nan 8.360 nan 0.000 0.491 179 K N -0.873 119.553 120.400 0.044 0.000 2.446 179 K HA 0.051 4.371 4.320 -0.000 0.000 0.238 179 K C 1.617 178.257 176.600 0.067 0.000 1.193 179 K CA 0.351 56.666 56.287 0.047 0.000 0.782 179 K CB -0.237 32.279 32.500 0.028 0.000 1.506 179 K HN -0.001 nan 8.250 nan 0.000 0.417 180 E N 1.834 122.069 120.200 0.059 0.000 2.515 180 E HA -0.142 4.208 4.350 -0.000 0.000 0.201 180 E C 0.033 176.676 176.600 0.071 0.000 1.071 180 E CA 0.364 56.792 56.400 0.048 0.000 0.880 180 E CB -0.670 29.048 29.700 0.031 0.000 0.828 180 E HN 0.303 nan 8.360 nan 0.000 0.540 181 Y N 1.962 122.256 120.300 -0.011 0.000 2.379 181 Y HA 0.298 4.848 4.550 -0.000 0.000 0.337 181 Y C 0.041 175.937 175.900 -0.007 0.000 1.238 181 Y CA -0.215 57.879 58.100 -0.011 0.000 1.405 181 Y CB 0.634 39.087 38.460 -0.012 0.000 1.310 181 Y HN -0.200 nan 8.280 nan 0.000 0.569 182 R N 3.330 123.292 120.500 -0.897 0.000 2.621 182 R HA 0.170 4.510 4.340 -0.000 0.000 0.284 182 R C -0.873 174.984 176.300 -0.737 0.000 0.998 182 R CA -0.855 54.901 56.100 -0.573 0.000 0.895 182 R CB 1.275 31.389 30.300 -0.310 0.000 1.195 182 R HN 0.636 nan 8.270 nan 0.000 0.450 183 D N 1.339 121.549 120.400 -0.318 0.000 2.413 183 D HA -0.092 4.548 4.640 -0.000 0.000 0.262 183 D C 0.396 176.610 176.300 -0.143 0.000 1.254 183 D CA 1.228 55.135 54.000 -0.155 0.000 0.942 183 D CB 0.160 40.941 40.800 -0.032 0.000 0.937 183 D HN 0.532 nan 8.370 nan 0.000 0.508 184 D N -0.786 119.487 120.400 -0.212 0.000 2.318 184 D HA -0.066 4.574 4.640 -0.000 0.000 0.294 184 D C 0.649 176.863 176.300 -0.143 0.000 1.091 184 D CA -0.365 53.553 54.000 -0.136 0.000 0.883 184 D CB 0.095 40.828 40.800 -0.113 0.000 1.545 184 D HN 0.122 nan 8.370 nan 0.000 0.513 185 I N 2.051 122.484 120.570 -0.228 0.000 3.076 185 I HA 0.103 4.273 4.170 -0.000 0.000 0.321 185 I C 0.737 176.804 176.117 -0.082 0.000 1.216 185 I CA 0.358 61.557 61.300 -0.168 0.000 1.460 185 I CB -0.230 37.632 38.000 -0.230 0.000 1.313 185 I HN 0.159 nan 8.210 nan 0.000 0.546 186 T N 3.622 118.145 114.554 -0.050 0.000 2.865 186 T HA 0.435 4.785 4.350 -0.000 0.000 0.302 186 T C 1.066 175.759 174.700 -0.011 0.000 1.078 186 T CA -0.382 61.702 62.100 -0.027 0.000 0.942 186 T CB 0.514 69.367 68.868 -0.026 0.000 1.387 186 T HN 0.664 nan 8.240 nan 0.000 0.557 187 L N -0.073 121.145 121.223 -0.009 0.000 2.022 187 L HA 0.026 4.366 4.340 -0.000 0.000 0.204 187 L C 2.677 179.541 176.870 -0.010 0.000 1.076 187 L CA 1.439 56.275 54.840 -0.007 0.000 0.749 187 L CB -0.524 41.528 42.059 -0.012 0.000 0.903 187 L HN 0.709 nan 8.230 nan 0.000 0.439 188 D N -0.314 120.077 120.400 -0.015 0.000 2.351 188 D HA -0.193 4.447 4.640 -0.000 0.000 0.216 188 D C 1.725 178.016 176.300 -0.014 0.000 0.968 188 D CA 0.913 54.904 54.000 -0.016 0.000 0.899 188 D CB 0.258 41.048 40.800 -0.017 0.000 0.907 188 D HN 0.422 nan 8.370 nan 0.000 0.514 189 E N -0.240 119.951 120.200 -0.014 0.000 2.400 189 E HA 0.016 4.366 4.350 -0.000 0.000 0.195 189 E C 1.923 178.520 176.600 -0.004 0.000 1.012 189 E CA 0.148 56.538 56.400 -0.016 0.000 0.875 189 E CB 0.292 29.974 29.700 -0.030 0.000 0.859 189 E HN 0.156 nan 8.360 nan 0.000 0.498 190 G N 0.860 109.665 108.800 0.007 0.000 2.683 190 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.213 190 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.213 190 G C 1.249 176.156 174.900 0.010 0.000 1.142 190 G CA 0.063 45.180 45.100 0.029 0.000 0.793 190 G HN 0.198 nan 8.290 nan 0.000 0.534 191 L N 1.194 122.415 121.223 -0.003 0.000 2.035 191 L HA -0.291 4.049 4.340 -0.000 0.000 0.243 191 L C 2.669 179.533 176.870 -0.009 0.000 1.100 191 L CA 2.836 57.669 54.840 -0.012 0.000 0.835 191 L CB -0.802 41.249 42.059 -0.014 0.000 0.927 191 L HN 0.394 nan 8.230 nan 0.000 0.442 192 E N -0.844 119.352 120.200 -0.007 0.000 2.097 192 E HA -0.278 4.072 4.350 -0.000 0.000 0.196 192 E C 2.145 178.743 176.600 -0.002 0.000 1.000 192 E CA 1.342 57.738 56.400 -0.007 0.000 0.804 192 E CB -0.355 29.342 29.700 -0.006 0.000 0.740 192 E HN 0.350 nan 8.360 nan 0.000 0.454 193 L N 1.082 122.310 121.223 0.008 0.000 2.026 193 L HA -0.349 3.991 4.340 -0.000 0.000 0.231 193 L C 2.414 179.285 176.870 0.002 0.000 1.095 193 L CA 2.449 57.300 54.840 0.019 0.000 0.810 193 L CB -1.221 40.869 42.059 0.052 0.000 0.909 193 L HN 0.170 nan 8.230 nan 0.000 0.444 194 A N -0.996 121.820 122.820 -0.006 0.000 1.902 194 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 194 A C 2.238 179.808 177.584 -0.023 0.000 1.181 194 A CA 1.895 53.919 52.037 -0.022 0.000 0.623 194 A CB -0.730 18.253 19.000 -0.028 0.000 0.818 194 A HN 0.471 nan 8.150 nan 0.000 0.443 195 I N -0.908 119.650 120.570 -0.019 0.000 2.076 195 I HA -0.247 3.923 4.170 -0.000 0.000 0.237 195 I C 2.603 178.709 176.117 -0.017 0.000 1.059 195 I CA 1.886 63.174 61.300 -0.020 0.000 1.317 195 I CB -1.352 36.637 38.000 -0.018 0.000 1.037 195 I HN 0.198 nan 8.210 nan 0.000 0.398 196 T N 0.880 115.426 114.554 -0.013 0.000 2.665 196 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 196 T C 2.041 176.733 174.700 -0.014 0.000 1.035 196 T CA 1.833 63.927 62.100 -0.011 0.000 1.151 196 T CB -0.414 68.450 68.868 -0.007 0.000 0.862 196 T HN 0.523 nan 8.240 nan 0.000 0.438 197 A N 1.204 124.015 122.820 -0.015 0.000 1.841 197 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 197 A C 2.296 179.865 177.584 -0.025 0.000 1.199 197 A CA 1.757 53.781 52.037 -0.021 0.000 0.621 197 A CB -1.153 17.830 19.000 -0.027 0.000 0.835 197 A HN 0.512 nan 8.150 nan 0.000 0.445 198 L N -0.315 120.891 121.223 -0.028 0.000 2.189 198 L HA -0.207 4.133 4.340 -0.000 0.000 0.214 198 L C 2.426 179.282 176.870 -0.024 0.000 1.097 198 L CA 2.201 57.024 54.840 -0.029 0.000 0.764 198 L CB -0.374 41.667 42.059 -0.031 0.000 0.900 198 L HN 0.470 nan 8.230 nan 0.000 0.436 199 T N -0.917 113.625 114.554 -0.020 0.000 2.812 199 T HA -0.214 4.136 4.350 -0.000 0.000 0.264 199 T C 1.806 176.497 174.700 -0.016 0.000 1.042 199 T CA 1.401 63.491 62.100 -0.017 0.000 1.140 199 T CB -0.119 68.740 68.868 -0.015 0.000 0.870 199 T HN 0.329 nan 8.240 nan 0.000 0.445 200 K N 1.230 121.621 120.400 -0.016 0.000 2.074 200 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 200 K C 2.370 178.961 176.600 -0.016 0.000 1.048 200 K CA 1.501 57.779 56.287 -0.015 0.000 0.926 200 K CB -0.289 32.202 32.500 -0.015 0.000 0.713 200 K HN 0.319 nan 8.250 nan 0.000 0.444 201 A N 0.762 123.571 122.820 -0.019 0.000 1.970 201 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 201 A C 1.031 178.606 177.584 -0.016 0.000 1.170 201 A CA 0.906 52.932 52.037 -0.019 0.000 0.645 201 A CB -0.115 18.872 19.000 -0.023 0.000 0.816 201 A HN 0.356 nan 8.150 nan 0.000 0.447 202 N N 0.854 119.544 118.700 -0.016 0.000 2.800 202 N HA 0.221 4.961 4.740 -0.000 0.000 0.240 202 N C -1.230 174.272 175.510 -0.013 0.000 1.096 202 N CA -0.346 52.696 53.050 -0.014 0.000 0.877 202 N CB 0.432 38.910 38.487 -0.016 0.000 1.138 202 N HN 0.190 nan 8.380 nan 0.000 0.509 203 E N 2.052 122.245 120.200 -0.011 0.000 2.491 203 E HA 0.040 4.390 4.350 -0.000 0.000 0.250 203 E C -0.978 175.616 176.600 -0.009 0.000 1.061 203 E CA 0.652 57.046 56.400 -0.010 0.000 0.942 203 E CB -0.033 29.662 29.700 -0.008 0.000 0.957 203 E HN 0.405 nan 8.360 nan 0.000 0.480 204 D N 2.843 123.238 120.400 -0.009 0.000 4.288 204 D HA -0.149 4.491 4.640 -0.000 0.000 0.248 204 D C -1.139 175.154 176.300 -0.010 0.000 1.054 204 D CA 0.642 54.637 54.000 -0.009 0.000 1.179 204 D CB -1.368 39.428 40.800 -0.008 0.000 0.859 204 D HN 0.373 nan 8.370 nan 0.000 0.402 205 I N 0.107 120.670 120.570 -0.012 0.000 2.382 205 I HA 0.260 4.430 4.170 -0.000 0.000 0.286 205 I C 0.974 177.083 176.117 -0.012 0.000 1.002 205 I CA -1.031 60.261 61.300 -0.013 0.000 1.135 205 I CB 1.444 39.435 38.000 -0.015 0.000 1.288 205 I HN -0.105 nan 8.210 nan 0.000 0.448 206 K N 6.080 126.473 120.400 -0.012 0.000 2.542 206 K HA 0.042 4.362 4.320 -0.000 0.000 0.276 206 K C -2.114 174.478 176.600 -0.013 0.000 0.963 206 K CA -0.835 55.446 56.287 -0.011 0.000 0.975 206 K CB 0.312 32.806 32.500 -0.010 0.000 0.901 206 K HN 0.327 nan 8.250 nan 0.000 0.506 207 P HA 0.117 nan 4.420 nan 0.000 0.214 207 P C -1.220 176.072 177.300 -0.013 0.000 1.849 207 P CA -0.025 63.068 63.100 -0.013 0.000 1.022 207 P CB 0.258 31.951 31.700 -0.012 0.000 1.912 208 E N -1.691 118.500 120.200 -0.015 0.000 1.379 208 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 208 E C 0.714 177.305 176.600 -0.016 0.000 0.755 208 E CA -0.161 56.230 56.400 -0.015 0.000 1.015 208 E CB -2.390 27.304 29.700 -0.011 0.000 4.096 208 E HN 0.076 nan 8.360 nan 0.000 0.558 209 N N 1.288 119.978 118.700 -0.016 0.000 2.609 209 N HA 0.012 4.752 4.740 -0.000 0.000 0.190 209 N C 0.056 175.552 175.510 -0.023 0.000 1.157 209 N CA 1.187 54.227 53.050 -0.018 0.000 0.918 209 N CB 0.461 38.939 38.487 -0.016 0.000 0.978 209 N HN 0.261 nan 8.380 nan 0.000 0.448 210 V N -2.514 117.385 119.914 -0.025 0.000 3.001 210 V HA 0.579 4.699 4.120 -0.000 0.000 0.314 210 V C -0.993 175.081 176.094 -0.033 0.000 1.099 210 V CA -1.077 61.204 62.300 -0.031 0.000 0.989 210 V CB 2.256 34.061 31.823 -0.029 0.000 1.040 210 V HN -0.243 nan 8.190 nan 0.000 0.434 211 D N 0.587 120.962 120.400 -0.040 0.000 2.780 211 D HA 0.746 5.386 4.640 -0.000 0.000 0.242 211 D C -1.173 175.101 176.300 -0.044 0.000 1.135 211 D CA -0.129 53.847 54.000 -0.041 0.000 0.859 211 D CB 2.301 43.074 40.800 -0.046 0.000 1.530 211 D HN 0.695 nan 8.370 nan 0.000 0.493 212 V N 1.704 121.589 119.914 -0.049 0.000 2.444 212 V HA 0.567 4.687 4.120 -0.000 0.000 0.294 212 V C -0.430 175.601 176.094 -0.106 0.000 1.022 212 V CA -0.792 61.468 62.300 -0.067 0.000 0.850 212 V CB 1.424 33.207 31.823 -0.067 0.000 0.992 212 V HN 0.662 nan 8.190 nan 0.000 0.426 213 C N 5.972 125.198 119.300 -0.123 0.000 2.547 213 C HA 0.797 5.257 4.460 -0.000 0.000 0.313 213 C C -0.419 174.418 174.990 -0.254 0.000 1.191 213 C CA -0.457 58.400 59.018 -0.268 0.000 1.474 213 C CB 1.230 28.890 27.740 -0.135 0.000 2.081 213 C HN 0.768 nan 8.230 nan 0.000 0.476 214 I N 3.797 124.138 120.570 -0.381 0.000 2.433 214 I HA 0.551 4.721 4.170 -0.000 0.000 0.292 214 I C -0.277 175.719 176.117 -0.203 0.000 1.001 214 I CA -0.217 60.950 61.300 -0.222 0.000 1.119 214 I CB 1.162 39.055 38.000 -0.179 0.000 1.289 214 I HN 0.450 nan 8.210 nan 0.000 0.438 215 I N 5.367 125.896 120.570 -0.069 0.000 2.448 215 I HA 0.272 4.442 4.170 -0.000 0.000 0.281 215 I C -0.170 175.952 176.117 0.010 0.000 1.027 215 I CA -0.533 60.770 61.300 0.006 0.000 1.111 215 I CB 1.617 39.667 38.000 0.084 0.000 1.236 215 I HN 0.604 nan 8.210 nan 0.000 0.452 216 T N 2.172 116.732 114.554 0.009 0.000 2.856 216 T HA 0.141 4.491 4.350 -0.000 0.000 0.292 216 T C 0.899 175.618 174.700 0.030 0.000 0.980 216 T CA -0.604 61.503 62.100 0.011 0.000 1.091 216 T CB 2.377 71.247 68.868 0.003 0.000 0.936 216 T HN 0.318 nan 8.240 nan 0.000 0.503 217 V N 2.022 121.952 119.914 0.026 0.000 3.141 217 V HA -0.038 4.082 4.120 -0.000 0.000 0.265 217 V C 1.552 177.664 176.094 0.030 0.000 1.126 217 V CA 1.102 63.423 62.300 0.034 0.000 1.141 217 V CB -0.753 31.086 31.823 0.026 0.000 0.743 217 V HN 0.759 nan 8.190 nan 0.000 0.492 218 K N 1.744 122.157 120.400 0.022 0.000 2.630 218 K HA 0.067 4.387 4.320 -0.000 0.000 0.204 218 K C 0.346 176.960 176.600 0.022 0.000 1.024 218 K CA 0.970 57.268 56.287 0.018 0.000 1.157 218 K CB -0.496 32.010 32.500 0.010 0.000 0.899 218 K HN 0.912 nan 8.250 nan 0.000 0.501 219 D N -3.863 116.556 120.400 0.032 0.000 3.321 219 D HA 0.007 4.647 4.640 -0.000 0.000 0.516 219 D C 0.066 176.396 176.300 0.051 0.000 0.678 219 D CA 0.233 54.254 54.000 0.036 0.000 1.004 219 D CB -0.807 40.013 40.800 0.033 0.000 1.598 219 D HN -0.024 nan 8.370 nan 0.000 0.266 220 A N 0.168 123.027 122.820 0.064 0.000 2.739 220 A HA -0.138 4.182 4.320 -0.000 0.000 0.296 220 A C 0.252 177.910 177.584 0.124 0.000 1.488 220 A CA 1.570 53.666 52.037 0.098 0.000 0.746 220 A CB -1.600 17.453 19.000 0.087 0.000 1.047 220 A HN 0.634 nan 8.150 nan 0.000 0.477 221 Q N -0.845 119.023 119.800 0.113 0.000 2.421 221 Q HA 0.725 5.065 4.340 -0.000 0.000 0.280 221 Q C -1.307 174.794 176.000 0.168 0.000 1.085 221 Q CA -0.730 55.157 55.803 0.140 0.000 0.807 221 Q CB 1.728 30.526 28.738 0.099 0.000 1.405 221 Q HN 0.949 nan 8.270 nan 0.000 0.419 222 F N 2.605 122.579 119.950 0.040 0.000 2.443 222 F HA 0.674 5.201 4.527 -0.000 0.000 0.335 222 F C -0.919 174.894 175.800 0.022 0.000 1.104 222 F CA -0.287 57.730 58.000 0.029 0.000 1.013 222 F CB 1.279 40.299 39.000 0.033 0.000 1.136 222 F HN 0.519 nan 8.300 nan 0.000 0.470 223 K N 3.888 123.886 120.400 -0.670 0.000 2.509 223 K HA 0.508 4.828 4.320 -0.000 0.000 0.266 223 K C -1.553 174.668 176.600 -0.632 0.000 0.987 223 K CA -0.794 55.222 56.287 -0.452 0.000 0.868 223 K CB 1.607 33.991 32.500 -0.193 0.000 1.421 223 K HN 0.486 nan 8.250 nan 0.000 0.444 224 K N 1.437 121.656 120.400 -0.301 0.000 2.238 224 K HA 0.522 4.842 4.320 -0.000 0.000 0.239 224 K C -0.545 175.977 176.600 -0.131 0.000 0.987 224 K CA -0.634 55.530 56.287 -0.206 0.000 0.857 224 K CB 1.380 33.839 32.500 -0.067 0.000 1.154 224 K HN 0.587 nan 8.250 nan 0.000 0.439 225 I N 3.931 124.442 120.570 -0.099 0.000 2.436 225 I HA 0.229 4.399 4.170 -0.000 0.000 0.289 225 I C -1.976 174.115 176.117 -0.042 0.000 1.010 225 I CA -2.159 59.102 61.300 -0.066 0.000 1.098 225 I CB 2.324 40.284 38.000 -0.066 0.000 1.266 225 I HN 0.291 nan 8.210 nan 0.000 0.434 226 P HA 0.120 nan 4.420 nan 0.000 0.272 226 P C -0.340 176.949 177.300 -0.019 0.000 1.230 226 P CA -0.246 62.842 63.100 -0.019 0.000 0.788 226 P CB 0.832 32.523 31.700 -0.015 0.000 0.949 227 V N 2.335 122.241 119.914 -0.014 0.000 2.901 227 V HA -0.055 4.065 4.120 -0.000 0.000 0.307 227 V C 1.462 177.548 176.094 -0.013 0.000 1.084 227 V CA 0.741 63.033 62.300 -0.014 0.000 1.184 227 V CB -0.408 31.409 31.823 -0.010 0.000 0.941 227 V HN 0.806 nan 8.190 nan 0.000 0.493 228 E N 0.596 120.788 120.200 -0.014 0.000 4.643 228 E HA -0.200 4.150 4.350 -0.000 0.000 0.246 228 E C 1.518 178.109 176.600 -0.015 0.000 0.791 228 E CA 1.341 57.733 56.400 -0.013 0.000 2.108 228 E CB -0.983 28.711 29.700 -0.010 0.000 1.751 228 E HN 0.904 nan 8.360 nan 0.000 0.510 229 E N 1.044 121.234 120.200 -0.017 0.000 2.051 229 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 229 E C 2.361 178.949 176.600 -0.021 0.000 0.991 229 E CA 1.134 57.522 56.400 -0.020 0.000 0.799 229 E CB -0.372 29.313 29.700 -0.025 0.000 0.748 229 E HN 0.493 nan 8.360 nan 0.000 0.449 230 I N 1.341 121.898 120.570 -0.022 0.000 2.065 230 I HA -0.390 3.780 4.170 -0.000 0.000 0.236 230 I C 2.709 178.815 176.117 -0.018 0.000 1.028 230 I CA 1.908 63.195 61.300 -0.022 0.000 1.299 230 I CB -0.501 37.486 38.000 -0.021 0.000 1.015 230 I HN 0.118 nan 8.210 nan 0.000 0.396 231 K N 1.554 121.945 120.400 -0.016 0.000 2.002 231 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 231 K C 1.979 178.571 176.600 -0.013 0.000 1.048 231 K CA 1.658 57.937 56.287 -0.014 0.000 0.930 231 K CB -0.090 32.403 32.500 -0.012 0.000 0.714 231 K HN 0.194 nan 8.250 nan 0.000 0.438 232 K N 0.448 120.840 120.400 -0.013 0.000 2.585 232 K HA -0.066 4.254 4.320 -0.000 0.000 0.194 232 K C 1.466 178.058 176.600 -0.013 0.000 1.037 232 K CA 0.538 56.818 56.287 -0.012 0.000 0.964 232 K CB 0.102 32.595 32.500 -0.012 0.000 0.787 232 K HN 0.240 nan 8.250 nan 0.000 0.488 233 L N -0.780 120.434 121.223 -0.014 0.000 2.685 233 L HA 0.166 4.506 4.340 -0.000 0.000 0.235 233 L C 1.652 178.514 176.870 -0.014 0.000 1.070 233 L CA -0.040 54.792 54.840 -0.014 0.000 0.888 233 L CB 0.207 42.256 42.059 -0.017 0.000 1.203 233 L HN 0.088 nan 8.230 nan 0.000 0.499 234 I N 0.670 121.232 120.570 -0.014 0.000 3.241 234 I HA -0.160 4.010 4.170 -0.000 0.000 0.280 234 I C 1.740 177.850 176.117 -0.011 0.000 1.320 234 I CA 0.616 61.908 61.300 -0.013 0.000 1.413 234 I CB 0.126 38.118 38.000 -0.014 0.000 1.060 234 I HN 0.326 nan 8.210 nan 0.000 0.500 235 E N 1.013 121.207 120.200 -0.011 0.000 2.102 235 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 235 E C 0.657 177.251 176.600 -0.009 0.000 0.971 235 E CA 0.374 56.768 56.400 -0.009 0.000 0.821 235 E CB -0.125 29.570 29.700 -0.009 0.000 0.777 235 E HN 0.414 nan 8.360 nan 0.000 0.460 236 K N 1.715 122.109 120.400 -0.009 0.000 1.981 236 K HA 0.100 4.420 4.320 -0.000 0.000 0.220 236 K C 0.313 176.908 176.600 -0.009 0.000 1.176 236 K CA -0.016 56.266 56.287 -0.009 0.000 1.181 236 K CB 0.353 32.847 32.500 -0.009 0.000 1.218 236 K HN -0.100 nan 8.250 nan 0.000 0.260 237 V N 0.723 120.632 119.914 -0.008 0.000 3.079 237 V HA -0.104 4.016 4.120 -0.000 0.000 0.231 237 V C 0.627 176.717 176.094 -0.008 0.000 1.692 237 V CA 0.112 62.407 62.300 -0.008 0.000 1.037 237 V CB 0.268 32.086 31.823 -0.009 0.000 1.015 237 V HN 0.285 nan 8.190 nan 0.000 0.431 238 K N 1.950 122.345 120.400 -0.007 0.000 2.525 238 K HA 0.067 4.387 4.320 -0.000 0.000 0.192 238 K C 1.173 177.769 176.600 -0.006 0.000 1.029 238 K CA 0.543 56.826 56.287 -0.007 0.000 1.029 238 K CB -0.203 32.293 32.500 -0.006 0.000 0.814 238 K HN 0.681 nan 8.250 nan 0.000 0.503 239 K N -0.674 119.722 120.400 -0.006 0.000 2.455 239 K HA 0.219 4.539 4.320 -0.000 0.000 0.206 239 K C 0.338 176.935 176.600 -0.006 0.000 1.027 239 K CA -0.238 56.045 56.287 -0.006 0.000 1.113 239 K CB 0.602 33.098 32.500 -0.006 0.000 0.850 239 K HN -0.204 nan 8.250 nan 0.000 0.503 240 K N 0.646 121.043 120.400 -0.006 0.000 2.402 240 K HA 0.228 4.548 4.320 -0.000 0.000 0.203 240 K C 0.358 176.955 176.600 -0.006 0.000 1.077 240 K CA 0.016 56.300 56.287 -0.006 0.000 1.051 240 K CB 0.695 33.191 32.500 -0.006 0.000 0.907 240 K HN 0.136 nan 8.250 nan 0.000 0.554 241 L N 2.814 124.033 121.223 -0.006 0.000 2.923 241 L HA 0.219 4.559 4.340 -0.000 0.000 0.231 241 L C -1.155 175.712 176.870 -0.005 0.000 1.300 241 L CA -0.288 54.548 54.840 -0.005 0.000 1.184 241 L CB -0.721 41.335 42.059 -0.006 0.000 1.511 241 L HN 0.104 nan 8.230 nan 0.000 0.448 242 N N 0.128 118.825 118.700 -0.004 0.000 2.581 242 N HA 0.218 4.958 4.740 -0.000 0.000 0.279 242 N C -0.097 175.410 175.510 -0.004 0.000 1.124 242 N CA -0.843 52.204 53.050 -0.004 0.000 0.833 242 N CB 1.074 39.559 38.487 -0.004 0.000 1.338 242 N HN 0.362 nan 8.380 nan 0.000 0.533 243 E N -0.330 119.867 120.200 -0.003 0.000 2.883 243 E HA -0.367 3.983 4.350 -0.000 0.000 0.271 243 E C -1.044 175.554 176.600 -0.003 0.000 1.049 243 E CA 1.465 57.863 56.400 -0.003 0.000 0.817 243 E CB -1.634 28.064 29.700 -0.003 0.000 1.407 243 E HN 0.769 nan 8.360 nan 0.000 0.434 244 E N 0.000 120.198 120.200 -0.003 0.000 2.725 244 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 244 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 244 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440