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 2a5j_1_A DATA FIRST_RESID 0 DATA SEQUENCE HSSGLVPRGS YLFKYIIIGD TGVGKSCLLL QFTDKRFQPX XXXXIGVEFG DATA SEQUENCE ARMVNIDGKQ IKLQIWDTAG QESFRSITRS YYRGAAGALL VYDITRRETF DATA SEQUENCE NHLTSWLEDA RQHSSSNMVI MLIGNKSDLE SRRDVKREEG EAFAREHGLI DATA SEQUENCE FMETSAKTAC NVEEAFINTA KEIYRKIQQG LF 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.363 175.328 0.058 0.000 0.993 0 H CA 0.000 55.974 56.048 -0.123 0.000 1.023 0 H CB 0.000 29.467 29.762 -0.492 0.000 1.292 1 S N 2.629 118.018 115.700 -0.518 0.000 2.672 1 S HA 0.366 4.828 4.470 -0.014 0.000 0.291 1 S C -0.740 173.479 174.600 -0.636 0.000 1.145 1 S CA -0.319 57.614 58.200 -0.445 0.000 1.013 1 S CB 1.012 64.141 63.200 -0.119 0.000 1.017 1 S HN 0.674 nan 8.310 nan 0.000 0.487 2 S N 3.682 119.084 115.700 -0.497 0.000 2.580 2 S HA 0.639 5.101 4.470 -0.014 0.000 0.274 2 S C 0.909 175.474 174.600 -0.059 0.000 1.329 2 S CA -0.317 57.768 58.200 -0.193 0.000 1.036 2 S CB 0.880 64.061 63.200 -0.032 0.000 0.919 2 S HN 0.903 nan 8.310 nan 0.000 0.515 3 G N 0.979 109.782 108.800 0.005 0.000 2.516 3 G HA2 0.461 4.413 3.960 -0.014 0.000 0.276 3 G HA3 0.461 4.413 3.960 -0.014 0.000 0.276 3 G C -0.391 174.522 174.900 0.021 0.000 1.390 3 G CA -1.031 44.080 45.100 0.018 0.000 1.050 3 G HN 0.633 nan 8.290 nan 0.000 0.519 4 L N -0.496 120.739 121.223 0.020 0.000 2.490 4 L HA 0.180 4.512 4.340 -0.014 0.000 0.274 4 L C 0.528 177.408 176.870 0.017 0.000 1.201 4 L CA 0.258 55.109 54.840 0.017 0.000 0.869 4 L CB 1.109 43.175 42.059 0.012 0.000 1.123 4 L HN 0.064 nan 8.230 nan 0.000 0.484 5 V N 4.738 124.660 119.914 0.014 0.000 2.432 5 V HA 0.250 4.362 4.120 -0.014 0.000 0.271 5 V C -1.743 174.337 176.094 -0.023 0.000 1.046 5 V CA -1.583 60.718 62.300 0.002 0.000 0.945 5 V CB 0.702 32.531 31.823 0.011 0.000 0.992 5 V HN 0.700 nan 8.190 nan 0.000 0.471 6 P HA 0.056 nan 4.420 nan 0.000 0.265 6 P C 0.111 177.369 177.300 -0.069 0.000 1.187 6 P CA -0.153 62.924 63.100 -0.038 0.000 0.766 6 P CB 0.352 32.032 31.700 -0.033 0.000 0.820 7 R N 2.149 122.614 120.500 -0.058 0.000 2.585 7 R HA 0.173 4.505 4.340 -0.014 0.000 0.275 7 R C 1.246 177.488 176.300 -0.097 0.000 1.018 7 R CA 1.332 57.388 56.100 -0.074 0.000 1.072 7 R CB -0.628 29.645 30.300 -0.044 0.000 0.953 7 R HN 0.851 nan 8.270 nan 0.000 0.419 8 G N 2.225 110.937 108.800 -0.146 0.000 2.225 8 G HA2 -0.332 3.619 3.960 -0.014 0.000 0.254 8 G HA3 -0.332 3.619 3.960 -0.014 0.000 0.254 8 G C -0.036 174.722 174.900 -0.236 0.000 0.988 8 G CA 0.478 45.486 45.100 -0.153 0.000 0.625 8 G HN 0.858 nan 8.290 nan 0.000 0.527 9 S N -0.771 114.766 115.700 -0.272 0.000 2.747 9 S HA 0.878 5.339 4.470 -0.014 0.000 0.300 9 S C -0.556 173.761 174.600 -0.472 0.000 1.121 9 S CA -0.784 57.263 58.200 -0.254 0.000 0.995 9 S CB 2.072 65.208 63.200 -0.108 0.000 1.113 9 S HN 0.569 nan 8.310 nan 0.000 0.547 10 Y N -0.763 119.499 120.300 -0.063 0.000 2.570 10 Y HA 0.698 5.240 4.550 -0.014 0.000 0.345 10 Y C -0.573 175.228 175.900 -0.166 0.000 1.014 10 Y CA -1.065 56.982 58.100 -0.089 0.000 1.063 10 Y CB 1.909 40.264 38.460 -0.174 0.000 1.272 10 Y HN 0.775 nan 8.280 nan 0.000 0.477 11 L N 2.681 123.978 121.223 0.124 0.000 2.376 11 L HA 0.621 4.953 4.340 -0.014 0.000 0.275 11 L C -2.036 175.033 176.870 0.331 0.000 0.987 11 L CA -0.516 54.385 54.840 0.102 0.000 0.828 11 L CB 0.711 42.846 42.059 0.126 0.000 1.249 11 L HN 0.431 nan 8.230 nan 0.000 0.409 12 F N 4.201 124.250 119.950 0.165 0.000 2.375 12 F HA 0.402 4.921 4.527 -0.013 0.000 0.361 12 F C 0.297 176.241 175.800 0.240 0.000 1.117 12 F CA -1.189 56.934 58.000 0.205 0.000 1.037 12 F CB 1.305 40.474 39.000 0.283 0.000 1.192 12 F HN 0.385 nan 8.300 nan 0.000 0.452 13 K N 3.671 124.288 120.400 0.362 0.000 2.379 13 K HA 0.229 4.541 4.320 -0.014 0.000 0.284 13 K C -1.507 175.273 176.600 0.299 0.000 1.044 13 K CA -0.025 56.383 56.287 0.202 0.000 0.974 13 K CB 0.407 32.844 32.500 -0.105 0.000 0.962 13 K HN 0.409 nan 8.250 nan 0.000 0.474 14 Y N 3.994 124.320 120.300 0.044 0.000 2.446 14 Y HA 0.403 4.945 4.550 -0.013 0.000 0.338 14 Y C 0.374 176.239 175.900 -0.058 0.000 1.055 14 Y CA -1.501 56.614 58.100 0.025 0.000 1.101 14 Y CB 1.293 39.849 38.460 0.159 0.000 1.221 14 Y HN 0.473 nan 8.280 nan 0.000 0.460 15 I N 0.741 121.315 120.570 0.008 0.000 2.797 15 I HA 0.749 4.911 4.170 -0.014 0.000 0.307 15 I C -1.160 175.019 176.117 0.104 0.000 1.033 15 I CA -1.077 60.198 61.300 -0.042 0.000 1.071 15 I CB 2.674 40.465 38.000 -0.348 0.000 1.255 15 I HN 0.393 nan 8.210 nan 0.000 0.445 16 I N 5.404 126.100 120.570 0.209 0.000 2.497 16 I HA 0.459 4.621 4.170 -0.014 0.000 0.284 16 I C -0.471 175.662 176.117 0.027 0.000 1.060 16 I CA -0.506 60.858 61.300 0.107 0.000 1.071 16 I CB 1.792 39.880 38.000 0.146 0.000 1.216 16 I HN 0.601 nan 8.210 nan 0.000 0.442 17 I N 2.404 122.911 120.570 -0.106 0.000 2.957 17 I HA 1.090 5.252 4.170 -0.014 0.000 0.310 17 I C 0.075 175.816 176.117 -0.627 0.000 1.063 17 I CA -0.683 60.386 61.300 -0.386 0.000 1.033 17 I CB 2.421 40.280 38.000 -0.234 0.000 1.230 17 I HN 0.651 nan 8.210 nan 0.000 0.447 18 G N 1.928 109.913 108.800 -1.358 0.000 2.351 18 G HA2 0.066 4.018 3.960 -0.014 0.000 0.353 18 G HA3 0.066 4.018 3.960 -0.014 0.000 0.353 18 G C -1.791 172.704 174.900 -0.674 0.000 1.358 18 G CA -0.907 43.539 45.100 -1.089 0.000 0.995 18 G HN 0.751 nan 8.290 nan 0.000 0.611 19 D N 0.508 120.894 120.400 -0.024 0.000 2.362 19 D HA 0.448 5.080 4.640 -0.014 0.000 0.238 19 D C 1.212 177.575 176.300 0.105 0.000 1.212 19 D CA 0.646 54.800 54.000 0.257 0.000 0.902 19 D CB 0.372 41.389 40.800 0.362 0.000 1.180 19 D HN 0.454 nan 8.370 nan 0.000 0.445 20 T N 0.372 115.011 114.554 0.142 0.000 2.934 20 T HA 0.384 4.725 4.350 -0.014 0.000 0.306 20 T C 1.391 176.144 174.700 0.089 0.000 1.042 20 T CA 0.587 62.744 62.100 0.095 0.000 1.145 20 T CB 0.603 69.537 68.868 0.110 0.000 0.982 20 T HN 0.603 nan 8.240 nan 0.000 0.544 21 G N 1.205 110.044 108.800 0.066 0.000 2.179 21 G HA2 -0.322 3.630 3.960 -0.014 0.000 0.260 21 G HA3 -0.322 3.630 3.960 -0.014 0.000 0.260 21 G C 0.979 175.922 174.900 0.072 0.000 0.977 21 G CA 0.479 45.621 45.100 0.070 0.000 0.641 21 G HN 1.242 nan 8.290 nan 0.000 0.533 22 V N -2.205 117.746 119.914 0.061 0.000 3.217 22 V HA 0.513 4.625 4.120 -0.014 0.000 0.264 22 V C 1.932 178.052 176.094 0.044 0.000 1.135 22 V CA 1.712 64.045 62.300 0.055 0.000 1.142 22 V CB -0.219 31.633 31.823 0.048 0.000 0.754 22 V HN 2.278 nan 8.190 nan 0.000 0.484 23 G N 0.183 109.016 108.800 0.056 0.000 2.141 23 G HA2 -0.206 3.746 3.960 -0.014 0.000 0.164 23 G HA3 -0.206 3.746 3.960 -0.014 0.000 0.164 23 G C 0.544 175.495 174.900 0.085 0.000 1.009 23 G CA 0.274 45.425 45.100 0.085 0.000 0.677 23 G HN 0.479 nan 8.290 nan 0.000 0.508 24 K N 0.481 120.912 120.400 0.053 0.000 2.032 24 K HA -0.063 4.249 4.320 -0.014 0.000 0.209 24 K C 2.565 179.234 176.600 0.115 0.000 1.048 24 K CA 1.767 58.092 56.287 0.064 0.000 0.927 24 K CB -0.230 32.276 32.500 0.010 0.000 0.712 24 K HN 0.322 nan 8.250 nan 0.000 0.441 25 S N 0.747 116.501 115.700 0.090 0.000 2.371 25 S HA -0.118 4.344 4.470 -0.014 0.000 0.224 25 S C 2.229 176.892 174.600 0.104 0.000 1.029 25 S CA 0.965 59.219 58.200 0.090 0.000 0.978 25 S CB -0.280 62.949 63.200 0.048 0.000 0.833 25 S HN 0.361 nan 8.310 nan 0.000 0.466 26 C N 1.490 120.860 119.300 0.116 0.000 2.422 26 C HA 0.056 4.507 4.460 -0.014 0.000 0.279 26 C C 2.468 177.590 174.990 0.220 0.000 1.305 26 C CA 0.349 59.470 59.018 0.172 0.000 1.757 26 C CB -1.521 26.390 27.740 0.284 0.000 1.962 26 C HN 0.519 nan 8.230 nan 0.000 0.499 27 L N 0.237 121.593 121.223 0.222 0.000 2.017 27 L HA -0.175 4.157 4.340 -0.014 0.000 0.208 27 L C 2.574 179.644 176.870 0.333 0.000 1.073 27 L CA 1.337 56.354 54.840 0.296 0.000 0.745 27 L CB -0.690 41.548 42.059 0.298 0.000 0.894 27 L HN 0.399 nan 8.230 nan 0.000 0.432 28 L N -0.263 121.140 121.223 0.300 0.000 1.990 28 L HA -0.278 4.054 4.340 -0.014 0.000 0.213 28 L C 2.464 179.394 176.870 0.099 0.000 1.072 28 L CA 1.653 56.629 54.840 0.226 0.000 0.755 28 L CB -0.122 42.067 42.059 0.216 0.000 0.889 28 L HN 0.203 nan 8.230 nan 0.000 0.432 29 L N -0.682 120.596 121.223 0.091 0.000 2.156 29 L HA -0.184 4.147 4.340 -0.014 0.000 0.208 29 L C 2.608 179.498 176.870 0.033 0.000 1.095 29 L CA 0.858 55.719 54.840 0.035 0.000 0.770 29 L CB -0.457 41.614 42.059 0.020 0.000 0.914 29 L HN 0.388 nan 8.230 nan 0.000 0.439 30 Q N 0.265 120.125 119.800 0.100 0.000 2.084 30 Q HA -0.248 4.084 4.340 -0.014 0.000 0.202 30 Q C 2.020 178.035 176.000 0.025 0.000 0.978 30 Q CA 1.932 57.793 55.803 0.097 0.000 0.844 30 Q CB -0.406 28.430 28.738 0.163 0.000 0.898 30 Q HN 0.412 nan 8.270 nan 0.000 0.426 31 F N 0.332 120.171 119.950 -0.185 0.000 2.113 31 F HA -0.106 4.413 4.527 -0.013 0.000 0.297 31 F C 2.185 177.810 175.800 -0.291 0.000 1.103 31 F CA 2.187 59.964 58.000 -0.372 0.000 1.248 31 F CB -0.759 37.606 39.000 -1.058 0.000 0.999 31 F HN 0.282 nan 8.300 nan 0.000 0.475 32 T N -3.131 111.242 114.554 -0.301 0.000 2.896 32 T HA -0.046 4.296 4.350 -0.014 0.000 0.263 32 T C 1.236 175.777 174.700 -0.265 0.000 1.050 32 T CA 1.404 63.307 62.100 -0.328 0.000 1.140 32 T CB -0.298 68.498 68.868 -0.121 0.000 0.877 32 T HN 0.187 nan 8.240 nan 0.000 0.457 33 D N 0.674 120.970 120.400 -0.174 0.000 2.449 33 D HA 0.220 4.851 4.640 -0.014 0.000 0.210 33 D C 0.350 176.586 176.300 -0.106 0.000 1.094 33 D CA -0.040 53.885 54.000 -0.125 0.000 0.846 33 D CB 0.077 40.829 40.800 -0.081 0.000 1.003 33 D HN 0.389 nan 8.370 nan 0.000 0.504 34 K N 0.528 120.864 120.400 -0.108 0.000 3.096 34 K HA -0.215 4.096 4.320 -0.014 0.000 0.266 34 K C -0.339 176.255 176.600 -0.011 0.000 1.043 34 K CA 0.587 56.837 56.287 -0.062 0.000 0.758 34 K CB -0.981 31.469 32.500 -0.083 0.000 1.260 34 K HN 0.220 nan 8.250 nan 0.000 0.481 35 R N -0.118 120.392 120.500 0.017 0.000 2.771 35 R HA 0.567 4.898 4.340 -0.014 0.000 0.274 35 R C -1.164 175.220 176.300 0.140 0.000 0.987 35 R CA -0.883 55.250 56.100 0.055 0.000 0.908 35 R CB 1.304 31.608 30.300 0.007 0.000 1.213 35 R HN 0.084 nan 8.270 nan 0.000 0.468 36 F N 1.650 121.593 119.950 -0.012 0.000 2.499 36 F HA 0.354 4.873 4.527 -0.014 0.000 0.333 36 F C -1.078 174.719 175.800 -0.005 0.000 1.138 36 F CA -0.283 57.716 58.000 -0.002 0.000 0.945 36 F CB 1.863 40.865 39.000 0.004 0.000 1.181 36 F HN 0.374 nan 8.300 nan 0.000 0.435 37 Q N 7.380 126.855 119.800 -0.542 0.000 2.589 37 Q HA 0.391 4.723 4.340 -0.014 0.000 0.245 37 Q C -2.169 173.517 176.000 -0.523 0.000 0.931 37 Q CA -1.673 53.873 55.803 -0.429 0.000 0.730 37 Q CB 1.272 29.896 28.738 -0.190 0.000 1.315 37 Q HN 0.543 nan 8.270 nan 0.000 0.469 45 G N 1.972 110.739 108.800 -0.055 0.000 2.179 45 G HA2 -0.149 3.802 3.960 -0.014 0.000 0.260 45 G HA3 -0.149 3.802 3.960 -0.014 0.000 0.260 45 G C 0.119 174.959 174.900 -0.100 0.000 0.977 45 G CA 0.463 45.522 45.100 -0.068 0.000 0.641 45 G HN 1.489 nan 8.290 nan 0.000 0.533 46 V N -4.263 115.579 119.914 -0.121 0.000 3.114 46 V HA 0.772 4.884 4.120 -0.014 0.000 0.308 46 V C 0.912 176.902 176.094 -0.174 0.000 1.168 46 V CA -0.040 62.140 62.300 -0.201 0.000 1.015 46 V CB 1.720 33.356 31.823 -0.312 0.000 1.050 46 V HN 0.087 nan 8.190 nan 0.000 0.433 47 E N 1.326 121.391 120.200 -0.225 0.000 2.152 47 E HA 0.129 4.471 4.350 -0.014 0.000 0.192 47 E C -0.132 176.418 176.600 -0.083 0.000 0.983 47 E CA 1.843 58.161 56.400 -0.136 0.000 0.818 47 E CB 0.185 29.793 29.700 -0.154 0.000 0.758 47 E HN 0.753 nan 8.360 nan 0.000 0.467 48 F N -2.504 117.275 119.950 -0.285 0.000 2.693 48 F HA 0.632 5.151 4.527 -0.014 0.000 0.309 48 F C -0.422 175.304 175.800 -0.122 0.000 1.129 48 F CA -1.349 56.528 58.000 -0.205 0.000 0.948 48 F CB 0.869 39.619 39.000 -0.416 0.000 1.315 48 F HN -0.229 nan 8.300 nan 0.000 0.447 49 G N 0.416 109.281 108.800 0.108 0.000 2.420 49 G HA2 0.770 4.722 3.960 -0.014 0.000 0.331 49 G HA3 0.770 4.722 3.960 -0.014 0.000 0.331 49 G C -1.742 173.296 174.900 0.230 0.000 1.168 49 G CA -0.652 44.468 45.100 0.035 0.000 0.936 49 G HN 1.129 nan 8.290 nan 0.000 0.479 50 A N 1.604 124.509 122.820 0.142 0.000 2.374 50 A HA 0.946 5.257 4.320 -0.014 0.000 0.317 50 A C -0.163 177.445 177.584 0.040 0.000 1.094 50 A CA -0.847 51.292 52.037 0.170 0.000 0.765 50 A CB 1.755 20.895 19.000 0.234 0.000 1.268 50 A HN 0.885 nan 8.150 nan 0.000 0.438 51 R N 2.124 122.645 120.500 0.034 0.000 2.566 51 R HA 0.459 4.791 4.340 -0.014 0.000 0.271 51 R C -1.441 174.846 176.300 -0.021 0.000 1.071 51 R CA -0.756 55.308 56.100 -0.060 0.000 0.915 51 R CB 1.083 31.236 30.300 -0.244 0.000 1.228 51 R HN 0.667 nan 8.270 nan 0.000 0.449 52 M N 4.466 124.035 119.600 -0.051 0.000 2.200 52 M HA 0.224 4.695 4.480 -0.014 0.000 0.355 52 M C 0.039 176.317 176.300 -0.038 0.000 1.283 52 M CA -0.334 54.941 55.300 -0.041 0.000 1.124 52 M CB 0.728 33.301 32.600 -0.045 0.000 1.625 52 M HN 0.508 nan 8.290 nan 0.000 0.463 53 V N 1.212 121.114 119.914 -0.019 0.000 3.126 53 V HA 0.706 4.817 4.120 -0.014 0.000 0.314 53 V C -0.568 175.504 176.094 -0.037 0.000 1.138 53 V CA -0.991 61.310 62.300 0.003 0.000 1.034 53 V CB 2.456 34.330 31.823 0.084 0.000 1.075 53 V HN 0.872 nan 8.190 nan 0.000 0.442 54 N N 1.970 120.650 118.700 -0.033 0.000 2.443 54 N HA 0.468 5.199 4.740 -0.014 0.000 0.269 54 N C -1.650 173.807 175.510 -0.090 0.000 0.985 54 N CA -0.421 52.591 53.050 -0.062 0.000 0.921 54 N CB 1.491 39.951 38.487 -0.045 0.000 1.195 54 N HN 0.725 nan 8.380 nan 0.000 0.492 55 I N 2.906 123.370 120.570 -0.178 0.000 2.410 55 I HA 0.170 4.331 4.170 -0.014 0.000 0.286 55 I C 0.345 176.209 176.117 -0.423 0.000 1.009 55 I CA -0.225 60.900 61.300 -0.292 0.000 1.111 55 I CB 1.056 38.815 38.000 -0.401 0.000 1.262 55 I HN 0.643 nan 8.210 nan 0.000 0.443 56 D N 5.329 125.570 120.400 -0.265 0.000 2.772 56 D HA -0.195 4.437 4.640 -0.014 0.000 0.233 56 D C 1.221 177.464 176.300 -0.094 0.000 1.143 56 D CA 1.633 55.532 54.000 -0.168 0.000 0.700 56 D CB -0.719 39.966 40.800 -0.191 0.000 1.076 56 D HN 1.156 nan 8.370 nan 0.000 0.430 57 G N -1.183 107.568 108.800 -0.081 0.000 2.179 57 G HA2 -0.325 3.627 3.960 -0.014 0.000 0.260 57 G HA3 -0.325 3.627 3.960 -0.014 0.000 0.260 57 G C 0.295 175.176 174.900 -0.031 0.000 0.977 57 G CA 0.719 45.797 45.100 -0.037 0.000 0.641 57 G HN 0.496 nan 8.290 nan 0.000 0.533 58 K N 0.358 120.719 120.400 -0.065 0.000 2.118 58 K HA 0.443 4.754 4.320 -0.014 0.000 0.254 58 K C 0.300 176.882 176.600 -0.030 0.000 0.961 58 K CA -0.641 55.643 56.287 -0.006 0.000 0.876 58 K CB 1.163 33.718 32.500 0.091 0.000 1.077 58 K HN 0.340 nan 8.250 nan 0.000 0.440 59 Q N 2.006 121.805 119.800 -0.001 0.000 2.323 59 Q HA 0.299 4.631 4.340 -0.014 0.000 0.257 59 Q C -0.484 175.500 176.000 -0.026 0.000 1.022 59 Q CA 0.089 55.878 55.803 -0.024 0.000 0.919 59 Q CB 0.420 29.144 28.738 -0.024 0.000 1.220 59 Q HN 0.398 nan 8.270 nan 0.000 0.427 60 I N 3.261 123.777 120.570 -0.089 0.000 2.447 60 I HA 0.298 4.459 4.170 -0.014 0.000 0.287 60 I C -0.325 175.695 176.117 -0.162 0.000 1.023 60 I CA -0.712 60.471 61.300 -0.196 0.000 1.083 60 I CB 1.846 39.594 38.000 -0.420 0.000 1.245 60 I HN 0.311 nan 8.210 nan 0.000 0.434 61 K N 7.332 127.655 120.400 -0.128 0.000 2.258 61 K HA 0.525 4.837 4.320 -0.014 0.000 0.284 61 K C -1.093 175.483 176.600 -0.041 0.000 1.051 61 K CA -0.461 55.796 56.287 -0.050 0.000 0.923 61 K CB 0.855 33.357 32.500 0.003 0.000 1.046 61 K HN 0.576 nan 8.250 nan 0.000 0.474 62 L N 4.804 126.025 121.223 -0.003 0.000 2.275 62 L HA 0.290 4.622 4.340 -0.014 0.000 0.288 62 L C -0.089 176.834 176.870 0.089 0.000 1.046 62 L CA -0.548 54.285 54.840 -0.012 0.000 0.805 62 L CB 1.475 43.444 42.059 -0.149 0.000 1.193 62 L HN 0.589 nan 8.230 nan 0.000 0.426 63 Q N 4.644 124.544 119.800 0.167 0.000 2.357 63 Q HA 0.508 4.840 4.340 -0.014 0.000 0.266 63 Q C -0.988 175.270 176.000 0.430 0.000 1.021 63 Q CA -0.430 55.538 55.803 0.275 0.000 0.784 63 Q CB 2.559 31.401 28.738 0.172 0.000 1.243 63 Q HN 0.555 nan 8.270 nan 0.000 0.465 64 I N 2.345 123.188 120.570 0.455 0.000 2.328 64 I HA 0.267 4.429 4.170 -0.014 0.000 0.287 64 I C -0.796 175.682 176.117 0.601 0.000 1.012 64 I CA -0.613 60.984 61.300 0.496 0.000 1.195 64 I CB 0.603 38.835 38.000 0.387 0.000 1.350 64 I HN 0.381 nan 8.210 nan 0.000 0.464 65 W N 4.801 126.246 121.300 0.241 0.000 2.315 65 W HA 0.320 4.972 4.660 -0.013 0.000 0.316 65 W C 0.250 176.996 176.519 0.377 0.000 1.211 65 W CA -0.593 56.917 57.345 0.275 0.000 1.201 65 W CB 0.409 29.922 29.460 0.088 0.000 1.184 65 W HN 0.380 nan 8.180 nan 0.000 0.544 66 D N 0.367 121.075 120.400 0.512 0.000 2.163 66 D HA 0.193 4.824 4.640 -0.014 0.000 0.248 66 D C 1.321 177.763 176.300 0.236 0.000 1.035 66 D CA -0.226 53.973 54.000 0.332 0.000 0.872 66 D CB 1.432 42.333 40.800 0.167 0.000 1.183 66 D HN 0.368 nan 8.370 nan 0.000 0.445 67 T N 1.377 115.914 114.554 -0.028 0.000 3.113 67 T HA 0.105 4.446 4.350 -0.014 0.000 0.263 67 T C 1.378 175.990 174.700 -0.145 0.000 1.143 67 T CA 0.370 62.262 62.100 -0.346 0.000 1.090 67 T CB -0.344 68.286 68.868 -0.396 0.000 0.922 67 T HN 0.813 nan 8.240 nan 0.000 0.521 68 A N 0.442 123.246 122.820 -0.027 0.000 2.832 68 A HA 0.090 4.401 4.320 -0.014 0.000 0.280 68 A C 1.840 179.446 177.584 0.036 0.000 1.464 68 A CA 1.153 53.198 52.037 0.013 0.000 0.804 68 A CB -2.367 16.649 19.000 0.027 0.000 1.020 68 A HN 2.155 nan 8.150 nan 0.000 0.563 69 G N -2.281 106.529 108.800 0.015 0.000 2.175 69 G HA2 -0.396 3.556 3.960 -0.014 0.000 0.265 69 G HA3 -0.396 3.556 3.960 -0.014 0.000 0.265 69 G C 0.781 175.726 174.900 0.075 0.000 0.979 69 G CA 1.208 46.346 45.100 0.064 0.000 0.663 69 G HN 1.057 nan 8.290 nan 0.000 0.533 70 Q N 0.039 119.806 119.800 -0.055 0.000 2.181 70 Q HA -0.137 4.194 4.340 -0.014 0.000 0.205 70 Q C 2.455 178.240 176.000 -0.358 0.000 0.980 70 Q CA 1.600 57.218 55.803 -0.309 0.000 0.862 70 Q CB -0.185 28.373 28.738 -0.299 0.000 0.905 70 Q HN 0.921 nan 8.270 nan 0.000 0.429 71 E N 0.761 120.892 120.200 -0.115 0.000 2.401 71 E HA -0.125 4.216 4.350 -0.014 0.000 0.199 71 E C 1.590 178.227 176.600 0.062 0.000 1.023 71 E CA 1.336 57.756 56.400 0.035 0.000 0.859 71 E CB -0.187 29.627 29.700 0.190 0.000 0.780 71 E HN 0.262 nan 8.360 nan 0.000 0.523 72 S N 0.091 115.842 115.700 0.085 0.000 2.481 72 S HA -0.039 4.423 4.470 -0.014 0.000 0.231 72 S C 1.438 176.190 174.600 0.254 0.000 0.996 72 S CA 0.636 58.943 58.200 0.179 0.000 0.942 72 S CB -0.746 62.586 63.200 0.220 0.000 0.768 72 S HN 0.530 nan 8.310 nan 0.000 0.520 73 F N 0.313 120.285 119.950 0.037 0.000 2.964 73 F HA 0.522 5.041 4.527 -0.013 0.000 0.371 73 F C -0.009 175.803 175.800 0.020 0.000 1.026 73 F CA -1.039 56.975 58.000 0.024 0.000 1.106 73 F CB 0.404 39.414 39.000 0.018 0.000 1.135 73 F HN 0.232 nan 8.300 nan 0.000 0.557 74 R N 0.637 120.861 120.500 -0.460 0.000 2.829 74 R HA 0.628 4.959 4.340 -0.014 0.000 0.267 74 R C -0.969 175.189 176.300 -0.237 0.000 1.051 74 R CA -0.413 55.488 56.100 -0.331 0.000 0.927 74 R CB 0.523 30.551 30.300 -0.453 0.000 1.292 74 R HN 0.074 nan 8.270 nan 0.000 0.445 75 S N 0.782 116.393 115.700 -0.149 0.000 2.580 75 S HA 0.342 4.804 4.470 -0.014 0.000 0.274 75 S C 0.628 175.188 174.600 -0.067 0.000 1.329 75 S CA -0.865 57.287 58.200 -0.080 0.000 1.036 75 S CB 0.484 63.655 63.200 -0.049 0.000 0.919 75 S HN 0.380 nan 8.310 nan 0.000 0.515 76 I N 3.335 123.924 120.570 0.032 0.000 2.556 76 I HA 0.105 4.266 4.170 -0.014 0.000 0.284 76 I C 1.497 177.654 176.117 0.067 0.000 1.114 76 I CA 0.131 61.441 61.300 0.018 0.000 1.418 76 I CB 0.211 38.258 38.000 0.078 0.000 1.394 76 I HN 0.973 nan 8.210 nan 0.000 0.552 77 T N 4.173 118.748 114.554 0.035 0.000 2.900 77 T HA 0.136 4.478 4.350 -0.014 0.000 0.307 77 T C 1.260 176.048 174.700 0.148 0.000 1.065 77 T CA -0.424 61.720 62.100 0.073 0.000 1.105 77 T CB 1.001 69.924 68.868 0.092 0.000 0.979 77 T HN 0.454 nan 8.240 nan 0.000 0.544 78 R N 1.486 122.026 120.500 0.068 0.000 2.096 78 R HA -0.038 4.294 4.340 -0.014 0.000 0.235 78 R C 2.952 179.356 176.300 0.173 0.000 1.127 78 R CA 1.666 57.810 56.100 0.073 0.000 0.968 78 R CB -1.217 29.051 30.300 -0.054 0.000 0.861 78 R HN 0.929 nan 8.270 nan 0.000 0.440 79 S N -0.418 115.376 115.700 0.157 0.000 2.400 79 S HA -0.251 4.211 4.470 -0.014 0.000 0.232 79 S C 1.973 176.690 174.600 0.195 0.000 1.025 79 S CA 1.181 59.486 58.200 0.175 0.000 0.993 79 S CB -0.710 62.615 63.200 0.207 0.000 0.808 79 S HN 0.461 nan 8.310 nan 0.000 0.478 80 Y N 1.541 121.902 120.300 0.102 0.000 2.145 80 Y HA -0.139 4.402 4.550 -0.015 0.000 0.286 80 Y C 2.020 177.810 175.900 -0.183 0.000 1.145 80 Y CA 1.482 59.602 58.100 0.033 0.000 1.148 80 Y CB -0.654 37.771 38.460 -0.058 0.000 0.981 80 Y HN 0.245 nan 8.280 nan 0.000 0.507 81 Y N 0.245 120.535 120.300 -0.016 0.000 2.373 81 Y HA -0.027 4.517 4.550 -0.011 0.000 0.293 81 Y C 1.495 177.278 175.900 -0.196 0.000 1.129 81 Y CA 1.096 59.133 58.100 -0.106 0.000 1.226 81 Y CB -0.450 38.063 38.460 0.089 0.000 1.000 81 Y HN -0.103 nan 8.280 nan 0.000 0.549 82 R N 0.384 120.877 120.500 -0.010 0.000 2.522 82 R HA 0.204 4.536 4.340 -0.014 0.000 0.284 82 R C 1.135 177.328 176.300 -0.179 0.000 1.032 82 R CA 1.024 57.093 56.100 -0.053 0.000 1.049 82 R CB -0.116 30.178 30.300 -0.011 0.000 0.956 82 R HN 0.548 nan 8.270 nan 0.000 0.422 83 G N 2.064 110.791 108.800 -0.121 0.000 2.162 83 G HA2 -0.334 3.618 3.960 -0.014 0.000 0.260 83 G HA3 -0.334 3.618 3.960 -0.014 0.000 0.260 83 G C 0.095 174.911 174.900 -0.141 0.000 0.976 83 G CA 0.175 45.204 45.100 -0.119 0.000 0.655 83 G HN 0.926 nan 8.290 nan 0.000 0.533 84 A N -0.084 122.621 122.820 -0.191 0.000 2.450 84 A HA 0.787 5.099 4.320 -0.014 0.000 0.255 84 A C 1.466 179.024 177.584 -0.044 0.000 1.096 84 A CA 1.026 52.960 52.037 -0.170 0.000 0.778 84 A CB 0.761 19.626 19.000 -0.225 0.000 1.031 84 A HN 1.696 nan 8.150 nan 0.000 0.494 85 A N 2.532 125.370 122.820 0.029 0.000 2.044 85 A HA 0.507 4.818 4.320 -0.014 0.000 0.213 85 A C 1.150 178.668 177.584 -0.109 0.000 1.169 85 A CA 1.094 53.189 52.037 0.097 0.000 0.724 85 A CB -0.127 18.889 19.000 0.026 0.000 0.840 85 A HN 1.558 nan 8.150 nan 0.000 0.463 86 G N -1.627 107.005 108.800 -0.280 0.000 2.620 86 G HA2 0.630 4.582 3.960 -0.014 0.000 0.301 86 G HA3 0.630 4.582 3.960 -0.014 0.000 0.301 86 G C -1.038 173.562 174.900 -0.499 0.000 1.347 86 G CA 0.107 44.844 45.100 -0.605 0.000 0.971 86 G HN 0.884 nan 8.290 nan 0.000 0.488 87 A N 1.356 123.946 122.820 -0.384 0.000 2.398 87 A HA 0.741 5.053 4.320 -0.014 0.000 0.301 87 A C -0.758 176.697 177.584 -0.215 0.000 1.041 87 A CA -0.552 51.358 52.037 -0.213 0.000 0.711 87 A CB 1.229 20.190 19.000 -0.066 0.000 1.240 87 A HN 0.669 nan 8.150 nan 0.000 0.420 88 L N 2.708 123.826 121.223 -0.175 0.000 2.264 88 L HA 0.408 4.740 4.340 -0.014 0.000 0.289 88 L C -0.707 176.117 176.870 -0.076 0.000 1.044 88 L CA -0.737 54.006 54.840 -0.162 0.000 0.807 88 L CB 1.312 43.227 42.059 -0.241 0.000 1.192 88 L HN 0.666 nan 8.230 nan 0.000 0.425 89 L N 6.011 127.216 121.223 -0.030 0.000 2.262 89 L HA 0.507 4.838 4.340 -0.014 0.000 0.288 89 L C -0.552 176.332 176.870 0.023 0.000 1.035 89 L CA -0.127 54.716 54.840 0.005 0.000 0.820 89 L CB 1.403 43.511 42.059 0.080 0.000 1.204 89 L HN 0.235 nan 8.230 nan 0.000 0.424 90 V N 6.411 126.306 119.914 -0.032 0.000 2.555 90 V HA 0.536 4.648 4.120 -0.014 0.000 0.302 90 V C -0.494 175.646 176.094 0.077 0.000 1.038 90 V CA -0.585 61.705 62.300 -0.018 0.000 0.887 90 V CB 1.190 32.971 31.823 -0.069 0.000 0.991 90 V HN 0.743 nan 8.190 nan 0.000 0.434 91 Y N 0.749 121.069 120.300 0.033 0.000 2.662 91 Y HA 0.831 5.373 4.550 -0.013 0.000 0.335 91 Y C -0.687 175.263 175.900 0.083 0.000 1.066 91 Y CA -1.497 56.645 58.100 0.070 0.000 1.116 91 Y CB 1.423 39.959 38.460 0.127 0.000 1.308 91 Y HN 0.510 nan 8.280 nan 0.000 0.502 92 D N 1.710 122.235 120.400 0.210 0.000 2.349 92 D HA 0.165 4.797 4.640 -0.014 0.000 0.232 92 D C 0.818 177.233 176.300 0.191 0.000 1.071 92 D CA -0.656 53.403 54.000 0.098 0.000 0.832 92 D CB 1.257 42.128 40.800 0.118 0.000 1.086 92 D HN 0.801 nan 8.370 nan 0.000 0.504 93 I N 1.579 122.194 120.570 0.075 0.000 2.700 93 I HA -0.119 4.042 4.170 -0.014 0.000 0.261 93 I C 1.426 177.611 176.117 0.114 0.000 1.219 93 I CA 1.366 62.759 61.300 0.155 0.000 1.463 93 I CB -0.410 37.635 38.000 0.074 0.000 1.092 93 I HN 0.322 nan 8.210 nan 0.000 0.452 94 T N -1.470 113.136 114.554 0.087 0.000 3.081 94 T HA 0.232 4.574 4.350 -0.014 0.000 0.250 94 T C 0.838 175.581 174.700 0.072 0.000 1.100 94 T CA -0.242 61.897 62.100 0.064 0.000 1.038 94 T CB -0.120 68.778 68.868 0.049 0.000 0.962 94 T HN 0.435 nan 8.240 nan 0.000 0.516 95 R N 0.902 121.465 120.500 0.104 0.000 2.467 95 R HA 0.424 4.756 4.340 -0.014 0.000 0.299 95 R C 0.907 177.273 176.300 0.110 0.000 1.120 95 R CA -0.562 55.596 56.100 0.097 0.000 0.940 95 R CB 1.204 31.567 30.300 0.105 0.000 1.161 95 R HN 0.119 nan 8.270 nan 0.000 0.506 96 R N 2.005 122.542 120.500 0.062 0.000 2.127 96 R HA -0.173 4.159 4.340 -0.014 0.000 0.238 96 R C 0.791 177.122 176.300 0.051 0.000 1.134 96 R CA 1.789 57.916 56.100 0.047 0.000 0.975 96 R CB 0.272 30.573 30.300 0.001 0.000 0.865 96 R HN 0.585 nan 8.270 nan 0.000 0.447 97 E N -0.563 119.643 120.200 0.009 0.000 2.204 97 E HA -0.164 4.178 4.350 -0.014 0.000 0.195 97 E C 1.808 178.299 176.600 -0.180 0.000 0.990 97 E CA 1.688 58.022 56.400 -0.109 0.000 0.821 97 E CB 0.005 29.680 29.700 -0.043 0.000 0.750 97 E HN 0.590 nan 8.360 nan 0.000 0.477 98 T N -1.160 113.427 114.554 0.055 0.000 2.951 98 T HA -0.134 4.207 4.350 -0.014 0.000 0.268 98 T C 1.689 176.467 174.700 0.130 0.000 1.073 98 T CA 0.446 62.648 62.100 0.170 0.000 1.134 98 T CB -0.324 68.691 68.868 0.245 0.000 0.884 98 T HN 0.163 nan 8.240 nan 0.000 0.479 99 F N 2.947 122.825 119.950 -0.121 0.000 2.206 99 F HA 0.106 4.626 4.527 -0.011 0.000 0.298 99 F C 1.899 177.506 175.800 -0.322 0.000 1.090 99 F CA 0.884 58.652 58.000 -0.386 0.000 1.323 99 F CB -0.429 38.252 39.000 -0.532 0.000 1.028 99 F HN 0.052 nan 8.300 nan 0.000 0.492 100 N N -0.087 118.487 118.700 -0.209 0.000 2.364 100 N HA -0.168 4.563 4.740 -0.014 0.000 0.183 100 N C 1.027 176.383 175.510 -0.257 0.000 1.022 100 N CA 1.401 54.286 53.050 -0.274 0.000 0.883 100 N CB -0.690 37.643 38.487 -0.256 0.000 0.965 100 N HN 0.561 nan 8.380 nan 0.000 0.438 101 H N -0.547 118.481 119.070 -0.069 0.000 2.539 101 H HA 0.247 4.794 4.556 -0.015 0.000 0.269 101 H C 1.675 177.014 175.328 0.018 0.000 0.980 101 H CA -0.313 55.724 56.048 -0.018 0.000 1.152 101 H CB 0.343 30.161 29.762 0.094 0.000 1.407 101 H HN 0.056 nan 8.280 nan 0.000 0.564 102 L N -0.094 121.081 121.223 -0.081 0.000 2.083 102 L HA -0.181 4.150 4.340 -0.014 0.000 0.209 102 L C 2.207 179.095 176.870 0.029 0.000 1.083 102 L CA 1.322 56.069 54.840 -0.155 0.000 0.752 102 L CB -0.386 41.110 42.059 -0.939 0.000 0.899 102 L HN 0.313 nan 8.230 nan 0.000 0.433 103 T N -1.122 113.455 114.554 0.039 0.000 2.746 103 T HA -0.158 4.184 4.350 -0.014 0.000 0.267 103 T C 2.151 176.865 174.700 0.022 0.000 1.039 103 T CA 1.650 63.805 62.100 0.091 0.000 1.142 103 T CB -0.088 68.833 68.868 0.088 0.000 0.866 103 T HN 0.270 nan 8.240 nan 0.000 0.444 104 S N 0.170 115.857 115.700 -0.022 0.000 2.368 104 S HA -0.090 4.372 4.470 -0.014 0.000 0.225 104 S C 1.681 176.202 174.600 -0.131 0.000 1.030 104 S CA 1.008 59.132 58.200 -0.127 0.000 0.999 104 S CB -0.441 62.612 63.200 -0.244 0.000 0.844 104 S HN 0.618 nan 8.310 nan 0.000 0.459 105 W N 1.248 122.564 121.300 0.027 0.000 2.358 105 W HA -0.029 4.627 4.660 -0.005 0.000 0.303 105 W C 2.151 178.700 176.519 0.050 0.000 1.208 105 W CA 0.103 57.485 57.345 0.063 0.000 1.274 105 W CB -0.551 28.955 29.460 0.076 0.000 1.138 105 W HN 0.235 nan 8.180 nan 0.000 0.515 106 L N 0.992 122.361 121.223 0.244 0.000 2.046 106 L HA -0.196 4.136 4.340 -0.014 0.000 0.208 106 L C 2.037 178.926 176.870 0.031 0.000 1.077 106 L CA 2.023 56.935 54.840 0.121 0.000 0.747 106 L CB -0.971 41.111 42.059 0.039 0.000 0.896 106 L HN 0.022 nan 8.230 nan 0.000 0.432 107 E N -0.700 119.494 120.200 -0.009 0.000 2.077 107 E HA -0.236 4.105 4.350 -0.014 0.000 0.193 107 E C 1.792 178.320 176.600 -0.121 0.000 0.989 107 E CA 1.384 57.742 56.400 -0.069 0.000 0.800 107 E CB -0.101 29.554 29.700 -0.074 0.000 0.746 107 E HN 0.535 nan 8.360 nan 0.000 0.452 108 D N 0.208 120.557 120.400 -0.084 0.000 2.117 108 D HA -0.112 4.519 4.640 -0.014 0.000 0.197 108 D C 1.859 177.944 176.300 -0.358 0.000 0.987 108 D CA 1.313 55.225 54.000 -0.147 0.000 0.829 108 D CB -0.279 40.538 40.800 0.028 0.000 0.961 108 D HN 0.169 nan 8.370 nan 0.000 0.460 109 A N 0.626 123.347 122.820 -0.166 0.000 1.908 109 A HA -0.215 4.097 4.320 -0.014 0.000 0.218 109 A C 2.133 179.618 177.584 -0.164 0.000 1.181 109 A CA 1.470 53.428 52.037 -0.130 0.000 0.627 109 A CB -0.420 18.673 19.000 0.155 0.000 0.818 109 A HN 0.145 nan 8.150 nan 0.000 0.445 110 R N -1.210 119.204 120.500 -0.143 0.000 2.153 110 R HA -0.049 4.283 4.340 -0.014 0.000 0.218 110 R C 2.424 178.594 176.300 -0.216 0.000 1.072 110 R CA 1.116 57.132 56.100 -0.140 0.000 0.990 110 R CB -0.189 30.052 30.300 -0.097 0.000 0.889 110 R HN 0.770 nan 8.270 nan 0.000 0.452 111 Q N -0.184 119.409 119.800 -0.346 0.000 2.123 111 Q HA -0.129 4.203 4.340 -0.014 0.000 0.199 111 Q C 0.975 176.633 176.000 -0.570 0.000 0.966 111 Q CA 1.170 56.663 55.803 -0.517 0.000 0.845 111 Q CB 0.360 28.641 28.738 -0.762 0.000 0.907 111 Q HN 0.496 nan 8.270 nan 0.000 0.439 112 H N -1.492 117.421 119.070 -0.262 0.000 2.874 112 H HA 0.351 4.898 4.556 -0.014 0.000 0.264 112 H C 0.145 175.405 175.328 -0.115 0.000 1.007 112 H CA 0.041 55.961 56.048 -0.214 0.000 1.207 112 H CB 0.991 30.553 29.762 -0.333 0.000 1.487 112 H HN 0.009 nan 8.280 nan 0.000 0.505 113 S N 0.225 115.899 115.700 -0.044 0.000 2.718 113 S HA 0.364 4.825 4.470 -0.014 0.000 0.300 113 S C 0.322 174.882 174.600 -0.067 0.000 1.117 113 S CA -0.691 57.504 58.200 -0.008 0.000 1.002 113 S CB 2.264 65.481 63.200 0.029 0.000 1.092 113 S HN 0.076 nan 8.310 nan 0.000 0.542 114 S N 2.048 117.695 115.700 -0.089 0.000 2.562 114 S HA 0.043 4.504 4.470 -0.014 0.000 0.281 114 S C 1.588 176.102 174.600 -0.144 0.000 1.333 114 S CA -0.313 57.805 58.200 -0.138 0.000 1.052 114 S CB 0.799 63.875 63.200 -0.207 0.000 0.884 114 S HN 0.822 nan 8.310 nan 0.000 0.506 115 S N 2.240 117.853 115.700 -0.146 0.000 2.442 115 S HA -0.192 4.270 4.470 -0.014 0.000 0.236 115 S C 1.310 175.827 174.600 -0.139 0.000 1.007 115 S CA 1.237 59.362 58.200 -0.125 0.000 0.965 115 S CB -0.572 62.561 63.200 -0.111 0.000 0.773 115 S HN 0.846 nan 8.310 nan 0.000 0.504 116 N N 1.007 119.572 118.700 -0.224 0.000 2.467 116 N HA 0.080 4.812 4.740 -0.014 0.000 0.184 116 N C 0.499 175.929 175.510 -0.133 0.000 1.106 116 N CA -0.021 52.874 53.050 -0.257 0.000 0.892 116 N CB -0.712 37.420 38.487 -0.590 0.000 0.969 116 N HN 0.555 nan 8.380 nan 0.000 0.454 117 M N 1.403 120.932 119.600 -0.117 0.000 2.260 117 M HA 0.032 4.504 4.480 -0.014 0.000 0.348 117 M C -0.852 175.428 176.300 -0.032 0.000 1.342 117 M CA -0.001 55.275 55.300 -0.041 0.000 1.040 117 M CB 0.585 33.148 32.600 -0.063 0.000 1.810 117 M HN -0.186 nan 8.290 nan 0.000 0.453 118 V N 7.749 127.635 119.914 -0.047 0.000 2.432 118 V HA 0.286 4.397 4.120 -0.014 0.000 0.271 118 V C 0.142 176.162 176.094 -0.123 0.000 1.046 118 V CA -0.179 62.072 62.300 -0.081 0.000 0.945 118 V CB 0.727 32.480 31.823 -0.117 0.000 0.992 118 V HN 0.700 nan 8.190 nan 0.000 0.471 119 I N 5.941 126.471 120.570 -0.068 0.000 2.378 119 I HA 0.477 4.639 4.170 -0.014 0.000 0.291 119 I C -0.146 175.957 176.117 -0.023 0.000 0.992 119 I CA -0.257 61.013 61.300 -0.051 0.000 1.154 119 I CB 1.627 39.632 38.000 0.008 0.000 1.315 119 I HN 0.532 nan 8.210 nan 0.000 0.448 120 M N 7.028 126.595 119.600 -0.054 0.000 2.227 120 M HA 0.418 4.890 4.480 -0.014 0.000 0.335 120 M C -1.349 174.978 176.300 0.045 0.000 1.053 120 M CA -0.991 54.303 55.300 -0.011 0.000 0.973 120 M CB 1.833 34.380 32.600 -0.089 0.000 1.623 120 M HN 0.467 nan 8.290 nan 0.000 0.434 121 L N 6.522 127.853 121.223 0.180 0.000 2.331 121 L HA 0.471 4.803 4.340 -0.014 0.000 0.278 121 L C -1.224 175.798 176.870 0.253 0.000 1.106 121 L CA 0.209 55.228 54.840 0.298 0.000 0.824 121 L CB 0.526 42.887 42.059 0.503 0.000 1.142 121 L HN 0.548 nan 8.230 nan 0.000 0.443 122 I N 5.041 125.689 120.570 0.129 0.000 2.447 122 I HA 0.353 4.515 4.170 -0.014 0.000 0.287 122 I C 0.433 176.382 176.117 -0.279 0.000 1.023 122 I CA -0.408 60.830 61.300 -0.102 0.000 1.083 122 I CB 1.360 39.270 38.000 -0.149 0.000 1.245 122 I HN 0.716 nan 8.210 nan 0.000 0.434 123 G N 4.912 113.456 108.800 -0.428 0.000 2.475 123 G HA2 0.290 4.241 3.960 -0.014 0.000 0.322 123 G HA3 0.290 4.241 3.960 -0.014 0.000 0.322 123 G C -0.208 174.430 174.900 -0.437 0.000 1.044 123 G CA -0.277 44.309 45.100 -0.855 0.000 1.047 123 G HN 0.589 nan 8.290 nan 0.000 0.436 124 N N 1.260 119.741 118.700 -0.365 0.000 2.458 124 N HA 0.323 5.055 4.740 -0.014 0.000 0.271 124 N C 0.587 176.029 175.510 -0.113 0.000 1.210 124 N CA -0.502 52.443 53.050 -0.176 0.000 0.978 124 N CB 0.523 38.948 38.487 -0.103 0.000 1.206 124 N HN 0.505 nan 8.380 nan 0.000 0.536 125 K N -0.925 119.432 120.400 -0.072 0.000 3.218 125 K HA -0.156 4.156 4.320 -0.014 0.000 0.276 125 K C 0.450 177.019 176.600 -0.051 0.000 1.173 125 K CA 0.744 57.002 56.287 -0.049 0.000 0.812 125 K CB -2.452 30.041 32.500 -0.012 0.000 1.275 125 K HN 0.646 nan 8.250 nan 0.000 0.504 126 S N 0.485 116.145 115.700 -0.067 0.000 2.469 126 S HA -0.177 4.285 4.470 -0.014 0.000 0.238 126 S C 1.493 176.067 174.600 -0.044 0.000 0.998 126 S CA 1.351 59.520 58.200 -0.051 0.000 0.957 126 S CB -0.192 62.971 63.200 -0.062 0.000 0.764 126 S HN 0.503 nan 8.310 nan 0.000 0.514 127 D N 1.726 122.091 120.400 -0.059 0.000 2.310 127 D HA -0.099 4.533 4.640 -0.014 0.000 0.212 127 D C 1.034 177.313 176.300 -0.035 0.000 0.965 127 D CA 0.498 54.465 54.000 -0.056 0.000 0.879 127 D CB -0.347 40.400 40.800 -0.089 0.000 0.921 127 D HN 0.472 nan 8.370 nan 0.000 0.510 128 L N 1.177 122.385 121.223 -0.025 0.000 2.990 128 L HA 0.178 4.510 4.340 -0.014 0.000 0.231 128 L C 1.608 178.477 176.870 -0.002 0.000 1.341 128 L CA -0.346 54.489 54.840 -0.009 0.000 1.208 128 L CB 0.336 42.395 42.059 0.001 0.000 1.571 128 L HN -0.159 nan 8.230 nan 0.000 0.453 129 E N 1.211 121.408 120.200 -0.005 0.000 2.118 129 E HA -0.232 4.110 4.350 -0.014 0.000 0.195 129 E C 2.207 178.810 176.600 0.005 0.000 0.992 129 E CA 1.850 58.251 56.400 0.001 0.000 0.804 129 E CB 0.145 29.845 29.700 -0.001 0.000 0.741 129 E HN 0.519 nan 8.360 nan 0.000 0.458 130 S N -0.619 115.083 115.700 0.004 0.000 2.474 130 S HA -0.088 4.374 4.470 -0.014 0.000 0.235 130 S C 1.672 176.277 174.600 0.008 0.000 0.997 130 S CA 0.687 58.890 58.200 0.006 0.000 0.949 130 S CB -0.162 63.041 63.200 0.005 0.000 0.766 130 S HN 0.239 nan 8.310 nan 0.000 0.517 131 R N 0.552 121.058 120.500 0.011 0.000 2.432 131 R HA 0.301 4.633 4.340 -0.014 0.000 0.260 131 R C 0.474 176.784 176.300 0.018 0.000 0.935 131 R CA -0.385 55.724 56.100 0.015 0.000 1.080 131 R CB 0.184 30.496 30.300 0.019 0.000 1.155 131 R HN 0.353 nan 8.270 nan 0.000 0.531 132 R N 1.257 121.766 120.500 0.015 0.000 2.537 132 R HA -0.124 4.207 4.340 -0.014 0.000 0.281 132 R C -0.066 176.240 176.300 0.011 0.000 0.988 132 R CA 0.829 56.940 56.100 0.018 0.000 1.077 132 R CB 0.388 30.698 30.300 0.016 0.000 0.932 132 R HN -0.030 nan 8.270 nan 0.000 0.409 133 D N 2.721 123.129 120.400 0.013 0.000 2.498 133 D HA 0.128 4.760 4.640 -0.014 0.000 0.223 133 D C -0.962 175.307 176.300 -0.051 0.000 1.125 133 D CA 0.250 54.247 54.000 -0.006 0.000 0.835 133 D CB 0.815 41.624 40.800 0.014 0.000 1.086 133 D HN 0.229 nan 8.370 nan 0.000 0.510 134 V N 1.844 121.728 119.914 -0.051 0.000 2.483 134 V HA 0.344 4.455 4.120 -0.014 0.000 0.297 134 V C -0.073 175.963 176.094 -0.097 0.000 1.027 134 V CA -1.087 61.107 62.300 -0.176 0.000 0.855 134 V CB 1.969 33.634 31.823 -0.263 0.000 0.995 134 V HN -0.118 nan 8.190 nan 0.000 0.424 135 K N 2.864 123.181 120.400 -0.138 0.000 2.295 135 K HA 0.286 4.597 4.320 -0.014 0.000 0.270 135 K C 1.248 177.839 176.600 -0.015 0.000 1.011 135 K CA -0.425 55.828 56.287 -0.056 0.000 0.953 135 K CB 1.209 33.672 32.500 -0.061 0.000 0.956 135 K HN 0.544 nan 8.250 nan 0.000 0.477 136 R N 2.601 123.143 120.500 0.070 0.000 2.103 136 R HA -0.237 4.095 4.340 -0.014 0.000 0.242 136 R C 1.839 178.180 176.300 0.068 0.000 1.142 136 R CA 2.334 58.537 56.100 0.172 0.000 0.960 136 R CB -0.067 30.350 30.300 0.195 0.000 0.858 136 R HN 0.841 nan 8.270 nan 0.000 0.439 137 E N 0.160 120.371 120.200 0.018 0.000 2.219 137 E HA -0.245 4.097 4.350 -0.014 0.000 0.198 137 E C 1.359 177.916 176.600 -0.071 0.000 0.998 137 E CA 1.604 57.992 56.400 -0.020 0.000 0.818 137 E CB -0.224 29.472 29.700 -0.008 0.000 0.741 137 E HN 0.575 nan 8.360 nan 0.000 0.477 138 E N 0.727 120.858 120.200 -0.115 0.000 2.072 138 E HA -0.072 4.269 4.350 -0.014 0.000 0.190 138 E C 2.255 178.828 176.600 -0.045 0.000 0.982 138 E CA 0.832 57.153 56.400 -0.132 0.000 0.803 138 E CB -0.208 29.242 29.700 -0.417 0.000 0.755 138 E HN 0.495 nan 8.360 nan 0.000 0.453 139 G N 1.514 110.200 108.800 -0.191 0.000 2.421 139 G HA2 -0.289 3.663 3.960 -0.014 0.000 0.216 139 G HA3 -0.289 3.663 3.960 -0.014 0.000 0.216 139 G C 1.301 175.715 174.900 -0.811 0.000 1.171 139 G CA 0.702 45.548 45.100 -0.422 0.000 0.775 139 G HN 0.197 nan 8.290 nan 0.000 0.543 140 E N 0.584 120.314 120.200 -0.784 0.000 2.058 140 E HA -0.102 4.240 4.350 -0.014 0.000 0.194 140 E C 2.915 179.443 176.600 -0.119 0.000 0.997 140 E CA 0.933 57.107 56.400 -0.376 0.000 0.801 140 E CB -0.214 29.429 29.700 -0.094 0.000 0.746 140 E HN 0.418 nan 8.360 nan 0.000 0.450 141 A N 0.864 123.652 122.820 -0.053 0.000 1.898 141 A HA -0.176 4.135 4.320 -0.014 0.000 0.216 141 A C 1.993 179.611 177.584 0.058 0.000 1.181 141 A CA 1.042 53.086 52.037 0.012 0.000 0.620 141 A CB -0.743 18.277 19.000 0.033 0.000 0.819 141 A HN 0.328 nan 8.150 nan 0.000 0.442 142 F N 0.939 120.885 119.950 -0.007 0.000 2.134 142 F HA -0.110 4.407 4.527 -0.016 0.000 0.299 142 F C 2.539 178.396 175.800 0.094 0.000 1.097 142 F CA 1.364 59.400 58.000 0.060 0.000 1.264 142 F CB -0.271 38.741 39.000 0.020 0.000 1.001 142 F HN 0.260 nan 8.300 nan 0.000 0.479 143 A N 0.704 123.671 122.820 0.244 0.000 1.877 143 A HA -0.204 4.108 4.320 -0.014 0.000 0.216 143 A C 2.321 179.941 177.584 0.060 0.000 1.186 143 A CA 1.796 53.950 52.037 0.196 0.000 0.620 143 A CB -0.754 18.373 19.000 0.212 0.000 0.822 143 A HN 0.447 nan 8.150 nan 0.000 0.443 144 R N -0.704 119.803 120.500 0.011 0.000 2.081 144 R HA -0.168 4.164 4.340 -0.014 0.000 0.235 144 R C 2.318 178.550 176.300 -0.113 0.000 1.131 144 R CA 1.503 57.584 56.100 -0.031 0.000 0.960 144 R CB -0.395 29.888 30.300 -0.028 0.000 0.856 144 R HN 0.814 nan 8.270 nan 0.000 0.436 145 E N 0.195 120.272 120.200 -0.206 0.000 2.160 145 E HA -0.200 4.142 4.350 -0.014 0.000 0.195 145 E C 0.937 177.200 176.600 -0.561 0.000 0.991 145 E CA 1.141 57.297 56.400 -0.406 0.000 0.810 145 E CB 0.134 29.498 29.700 -0.559 0.000 0.742 145 E HN 0.489 nan 8.360 nan 0.000 0.466 146 H N -1.380 117.525 119.070 -0.276 0.000 2.542 146 H HA 0.201 4.748 4.556 -0.016 0.000 0.283 146 H C 0.685 175.946 175.328 -0.111 0.000 1.059 146 H CA 0.551 56.457 56.048 -0.236 0.000 1.162 146 H CB 1.072 30.612 29.762 -0.370 0.000 1.539 146 H HN 0.323 nan 8.280 nan 0.000 0.543 147 G N 1.855 110.648 108.800 -0.011 0.000 2.314 147 G HA2 -0.261 3.690 3.960 -0.014 0.000 0.292 147 G HA3 -0.261 3.690 3.960 -0.014 0.000 0.292 147 G C -0.065 174.862 174.900 0.044 0.000 1.059 147 G CA 0.268 45.373 45.100 0.008 0.000 0.982 147 G HN 0.280 nan 8.290 nan 0.000 0.505 148 L N -0.969 120.303 121.223 0.082 0.000 2.322 148 L HA 0.708 5.040 4.340 -0.014 0.000 0.269 148 L C 1.028 177.974 176.870 0.127 0.000 1.012 148 L CA -1.558 53.348 54.840 0.111 0.000 0.815 148 L CB 1.420 43.585 42.059 0.176 0.000 1.295 148 L HN 0.036 nan 8.230 nan 0.000 0.438 149 I N 0.669 121.308 120.570 0.115 0.000 2.662 149 I HA 0.286 4.448 4.170 -0.014 0.000 0.291 149 I C -0.761 175.495 176.117 0.232 0.000 1.046 149 I CA -0.012 61.366 61.300 0.130 0.000 1.361 149 I CB 0.935 38.971 38.000 0.060 0.000 1.429 149 I HN 0.339 nan 8.210 nan 0.000 0.558 150 F N 5.968 125.955 119.950 0.063 0.000 2.569 150 F HA 0.710 5.229 4.527 -0.014 0.000 0.312 150 F C -1.122 174.709 175.800 0.051 0.000 1.109 150 F CA -0.754 57.295 58.000 0.082 0.000 0.919 150 F CB 1.516 40.594 39.000 0.131 0.000 1.211 150 F HN 0.297 nan 8.300 nan 0.000 0.446 151 M N 4.144 123.251 119.600 -0.822 0.000 2.531 151 M HA 0.368 4.840 4.480 -0.014 0.000 0.286 151 M C -1.293 174.385 176.300 -1.037 0.000 1.232 151 M CA -0.763 54.041 55.300 -0.827 0.000 0.877 151 M CB 2.910 35.297 32.600 -0.355 0.000 1.726 151 M HN 0.522 nan 8.290 nan 0.000 0.463 152 E N 1.556 121.340 120.200 -0.694 0.000 2.231 152 E HA 0.533 4.875 4.350 -0.014 0.000 0.277 152 E C -0.654 175.803 176.600 -0.237 0.000 0.999 152 E CA -0.379 55.786 56.400 -0.392 0.000 0.827 152 E CB 1.974 31.554 29.700 -0.200 0.000 1.101 152 E HN 0.680 nan 8.360 nan 0.000 0.393 153 T N -1.190 113.253 114.554 -0.186 0.000 2.906 153 T HA 0.493 4.835 4.350 -0.014 0.000 0.295 153 T C -0.474 174.172 174.700 -0.090 0.000 1.075 153 T CA -0.931 61.101 62.100 -0.113 0.000 1.005 153 T CB 1.799 70.617 68.868 -0.084 0.000 1.136 153 T HN 0.214 nan 8.240 nan 0.000 0.498 154 S N -0.023 115.635 115.700 -0.070 0.000 2.707 154 S HA 0.584 5.046 4.470 -0.014 0.000 0.312 154 S C 1.238 175.785 174.600 -0.087 0.000 1.116 154 S CA -0.221 57.924 58.200 -0.092 0.000 1.078 154 S CB 0.481 63.611 63.200 -0.117 0.000 0.997 154 S HN 1.093 nan 8.310 nan 0.000 0.477 155 A N 5.070 127.855 122.820 -0.059 0.000 2.019 155 A HA -0.059 4.252 4.320 -0.014 0.000 0.219 155 A C 2.009 179.447 177.584 -0.243 0.000 1.164 155 A CA 1.691 53.730 52.037 0.002 0.000 0.644 155 A CB -0.396 18.703 19.000 0.166 0.000 0.805 155 A HN 0.827 nan 8.150 nan 0.000 0.449 156 K N -0.381 119.627 120.400 -0.654 0.000 2.007 156 K HA -0.124 4.187 4.320 -0.014 0.000 0.206 156 K C 1.956 178.221 176.600 -0.557 0.000 1.047 156 K CA 1.890 57.394 56.287 -1.304 0.000 0.937 156 K CB -0.277 31.532 32.500 -1.152 0.000 0.718 156 K HN 0.542 nan 8.250 nan 0.000 0.438 157 T N -2.812 111.556 114.554 -0.309 0.000 3.100 157 T HA 0.303 4.644 4.350 -0.014 0.000 0.253 157 T C 0.989 175.634 174.700 -0.091 0.000 1.118 157 T CA 0.564 62.567 62.100 -0.161 0.000 1.058 157 T CB 0.250 69.048 68.868 -0.117 0.000 0.953 157 T HN 0.383 nan 8.240 nan 0.000 0.515 158 A N -0.590 122.182 122.820 -0.080 0.000 3.396 158 A HA -0.208 4.104 4.320 -0.014 0.000 0.267 158 A C 1.027 178.613 177.584 0.003 0.000 1.139 158 A CA 0.497 52.527 52.037 -0.010 0.000 1.115 158 A CB -2.842 16.163 19.000 0.008 0.000 1.133 158 A HN 0.981 nan 8.150 nan 0.000 0.920 159 C N 1.014 120.298 119.300 -0.026 0.000 2.592 159 C HA 0.413 4.865 4.460 -0.014 0.000 0.408 159 C C 1.559 176.543 174.990 -0.011 0.000 1.436 159 C CA 1.335 60.341 59.018 -0.021 0.000 1.595 159 C CB -1.338 26.378 27.740 -0.040 0.000 2.487 159 C HN 0.998 nan 8.230 nan 0.000 0.610 160 N N 2.918 121.621 118.700 0.006 0.000 2.863 160 N HA -0.159 4.573 4.740 -0.014 0.000 0.245 160 N C 0.785 176.328 175.510 0.055 0.000 1.001 160 N CA 1.344 54.399 53.050 0.008 0.000 0.901 160 N CB -1.221 37.239 38.487 -0.046 0.000 1.124 160 N HN 0.620 nan 8.380 nan 0.000 0.582 161 V N 0.500 120.479 119.914 0.108 0.000 2.270 161 V HA -0.200 3.912 4.120 -0.014 0.000 0.245 161 V C 2.343 178.649 176.094 0.354 0.000 1.043 161 V CA 2.400 64.839 62.300 0.231 0.000 1.014 161 V CB -0.351 31.619 31.823 0.244 0.000 0.645 161 V HN 0.352 nan 8.190 nan 0.000 0.447 162 E N 0.677 121.059 120.200 0.303 0.000 2.070 162 E HA -0.272 4.070 4.350 -0.014 0.000 0.197 162 E C 2.004 178.762 176.600 0.263 0.000 1.004 162 E CA 1.938 58.556 56.400 0.364 0.000 0.805 162 E CB -0.220 29.618 29.700 0.229 0.000 0.744 162 E HN 0.633 nan 8.360 nan 0.000 0.451 163 E N -0.057 120.236 120.200 0.156 0.000 2.110 163 E HA -0.131 4.211 4.350 -0.014 0.000 0.193 163 E C 1.871 178.510 176.600 0.065 0.000 0.988 163 E CA 1.288 57.745 56.400 0.094 0.000 0.804 163 E CB -0.432 29.296 29.700 0.047 0.000 0.745 163 E HN 0.411 nan 8.360 nan 0.000 0.458 164 A N 0.011 122.859 122.820 0.046 0.000 1.877 164 A HA -0.157 4.155 4.320 -0.014 0.000 0.216 164 A C 1.987 179.506 177.584 -0.108 0.000 1.186 164 A CA 1.294 53.286 52.037 -0.075 0.000 0.620 164 A CB -0.817 18.088 19.000 -0.158 0.000 0.822 164 A HN 0.247 nan 8.150 nan 0.000 0.443 165 F N -0.149 119.716 119.950 -0.140 0.000 2.163 165 F HA -0.070 4.449 4.527 -0.013 0.000 0.297 165 F C 2.211 177.974 175.800 -0.062 0.000 1.094 165 F CA 0.844 58.699 58.000 -0.241 0.000 1.290 165 F CB -0.129 38.175 39.000 -1.161 0.000 1.017 165 F HN 0.103 nan 8.300 nan 0.000 0.483 166 I N 0.203 120.873 120.570 0.167 0.000 2.252 166 I HA -0.245 3.916 4.170 -0.014 0.000 0.245 166 I C 1.794 177.989 176.117 0.130 0.000 1.102 166 I CA 1.235 62.635 61.300 0.168 0.000 1.385 166 I CB -1.283 36.817 38.000 0.166 0.000 1.064 166 I HN 0.158 nan 8.210 nan 0.000 0.414 167 N N 0.605 119.358 118.700 0.088 0.000 2.188 167 N HA -0.114 4.618 4.740 -0.014 0.000 0.184 167 N C 1.829 177.368 175.510 0.049 0.000 1.018 167 N CA 1.418 54.502 53.050 0.057 0.000 0.858 167 N CB -0.593 37.911 38.487 0.030 0.000 0.989 167 N HN 0.291 nan 8.380 nan 0.000 0.426 168 T N 0.665 115.243 114.554 0.041 0.000 2.746 168 T HA -0.064 4.278 4.350 -0.014 0.000 0.267 168 T C 1.935 176.677 174.700 0.071 0.000 1.039 168 T CA 1.384 63.480 62.100 -0.006 0.000 1.142 168 T CB -0.353 68.450 68.868 -0.108 0.000 0.866 168 T HN 0.336 nan 8.240 nan 0.000 0.444 169 A N 1.653 124.627 122.820 0.257 0.000 1.933 169 A HA -0.113 4.198 4.320 -0.014 0.000 0.218 169 A C 2.242 179.979 177.584 0.256 0.000 1.175 169 A CA 1.504 53.769 52.037 0.380 0.000 0.628 169 A CB -0.409 18.862 19.000 0.451 0.000 0.814 169 A HN 0.460 nan 8.150 nan 0.000 0.444 170 K N -0.708 119.785 120.400 0.155 0.000 2.097 170 K HA -0.182 4.130 4.320 -0.014 0.000 0.206 170 K C 2.094 178.758 176.600 0.105 0.000 1.049 170 K CA 1.534 57.895 56.287 0.123 0.000 0.933 170 K CB -0.069 32.479 32.500 0.080 0.000 0.717 170 K HN 0.510 nan 8.250 nan 0.000 0.442 171 E N 1.432 121.658 120.200 0.043 0.000 2.072 171 E HA -0.111 4.231 4.350 -0.014 0.000 0.191 171 E C 1.721 178.274 176.600 -0.078 0.000 0.985 171 E CA 1.078 57.474 56.400 -0.006 0.000 0.801 171 E CB -0.126 29.562 29.700 -0.020 0.000 0.750 171 E HN 0.222 nan 8.360 nan 0.000 0.452 172 I N -0.100 120.362 120.570 -0.180 0.000 2.179 172 I HA -0.271 3.891 4.170 -0.014 0.000 0.242 172 I C 2.140 177.978 176.117 -0.464 0.000 1.088 172 I CA 1.438 62.445 61.300 -0.488 0.000 1.357 172 I CB -0.416 36.993 38.000 -0.985 0.000 1.051 172 I HN 0.201 nan 8.210 nan 0.000 0.409 173 Y N 1.619 121.743 120.300 -0.294 0.000 2.181 173 Y HA -0.268 4.273 4.550 -0.014 0.000 0.288 173 Y C 2.802 178.607 175.900 -0.159 0.000 1.146 173 Y CA 1.650 59.640 58.100 -0.184 0.000 1.164 173 Y CB -0.276 38.165 38.460 -0.032 0.000 0.982 173 Y HN -0.036 nan 8.280 nan 0.000 0.515 174 R N 0.616 121.100 120.500 -0.027 0.000 2.091 174 R HA -0.199 4.132 4.340 -0.014 0.000 0.238 174 R C 2.160 178.388 176.300 -0.120 0.000 1.136 174 R CA 2.092 58.153 56.100 -0.064 0.000 0.959 174 R CB -0.161 30.145 30.300 0.011 0.000 0.856 174 R HN 0.342 nan 8.270 nan 0.000 0.437 175 K N 0.052 120.385 120.400 -0.112 0.000 2.097 175 K HA -0.117 4.194 4.320 -0.014 0.000 0.206 175 K C 2.130 178.696 176.600 -0.056 0.000 1.049 175 K CA 1.560 57.820 56.287 -0.045 0.000 0.933 175 K CB -0.150 32.381 32.500 0.053 0.000 0.717 175 K HN 0.235 nan 8.250 nan 0.000 0.442 176 I N 1.310 121.754 120.570 -0.211 0.000 2.179 176 I HA -0.287 3.874 4.170 -0.014 0.000 0.242 176 I C 2.237 178.247 176.117 -0.178 0.000 1.088 176 I CA 1.122 62.308 61.300 -0.190 0.000 1.357 176 I CB -0.222 37.554 38.000 -0.374 0.000 1.051 176 I HN 0.142 nan 8.210 nan 0.000 0.409 177 Q N 0.422 120.033 119.800 -0.314 0.000 2.291 177 Q HA -0.186 4.146 4.340 -0.014 0.000 0.206 177 Q C 1.779 177.715 176.000 -0.107 0.000 0.976 177 Q CA 1.259 56.919 55.803 -0.239 0.000 0.875 177 Q CB -0.355 28.189 28.738 -0.323 0.000 0.927 177 Q HN 0.631 nan 8.270 nan 0.000 0.450 178 Q N -0.993 118.759 119.800 -0.081 0.000 2.319 178 Q HA 0.207 4.538 4.340 -0.014 0.000 0.202 178 Q C 0.565 176.557 176.000 -0.012 0.000 0.896 178 Q CA 0.302 56.084 55.803 -0.035 0.000 0.942 178 Q CB 0.557 29.280 28.738 -0.026 0.000 1.083 178 Q HN 0.487 nan 8.270 nan 0.000 0.510 179 G N 1.240 110.039 108.800 -0.003 0.000 2.187 179 G HA2 -0.283 3.668 3.960 -0.014 0.000 0.261 179 G HA3 -0.283 3.668 3.960 -0.014 0.000 0.261 179 G C 0.499 175.418 174.900 0.032 0.000 1.000 179 G CA 0.300 45.414 45.100 0.023 0.000 0.718 179 G HN 0.407 nan 8.290 nan 0.000 0.519 180 L N -1.258 119.990 121.223 0.041 0.000 2.628 180 L HA 0.487 4.818 4.340 -0.014 0.000 0.229 180 L C 1.072 177.988 176.870 0.076 0.000 1.137 180 L CA -0.326 54.535 54.840 0.036 0.000 0.909 180 L CB -0.039 42.033 42.059 0.022 0.000 1.137 180 L HN 0.307 nan 8.230 nan 0.000 0.470 181 F N 0.000 119.911 119.950 -0.066 0.000 2.286 181 F HA 0.000 4.519 4.527 -0.013 0.000 0.279 181 F CA 0.000 57.955 58.000 -0.075 0.000 1.383 181 F CB 0.000 38.939 39.000 -0.102 0.000 1.145 181 F HN 0.000 nan 8.300 nan 0.000 0.574