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 3ea0_1_A DATA FIRST_RESID 0 DATA SEQUENCE AKRVFGFVSA KGGDGGSCIA ANFAFALSQE PDIHVLAVDI SLPFGDLDXY DATA SEQUENCE LSGNTHSQDL ADISNASDRL DKSLLDTXVQ HISPSLDLIP SPATFEKIVN DATA SEQUENCE IEPERVSDLI HIAASFYDYI IVDFGASIDH VGVWVLEHLD ELCIVTTPSL DATA SEQUENCE QSLRRAGQLL KLCKEFEKPI SRIEIILNRA DTNSRITSDE IEKVIGRPIS DATA SEQUENCE KRIPQDEDAX QESLLSGQSV LKVAPKSQLS KTIVDWALHL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.542 177.584 -0.069 0.000 1.274 0 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 0 A CB 0.000 18.976 19.000 -0.039 0.000 0.831 1 K N -0.189 120.120 120.400 -0.151 0.000 2.020 1 K HA -0.031 4.288 4.320 -0.001 0.000 0.212 1 K C 0.375 176.906 176.600 -0.114 0.000 1.050 1 K CA 1.436 57.597 56.287 -0.209 0.000 0.929 1 K CB -0.040 32.163 32.500 -0.496 0.000 0.714 1 K HN 0.364 nan 8.250 nan 0.000 0.443 2 R N -0.260 120.197 120.500 -0.071 0.000 2.560 2 R HA 0.208 4.547 4.340 -0.001 0.000 0.267 2 R C -1.876 174.437 176.300 0.020 0.000 1.150 2 R CA -0.492 55.595 56.100 -0.022 0.000 0.997 2 R CB 2.244 32.551 30.300 0.012 0.000 1.250 2 R HN -0.096 nan 8.270 nan 0.000 0.433 3 V N 4.756 124.602 119.914 -0.115 0.000 2.370 3 V HA 0.497 4.617 4.120 -0.001 0.000 0.279 3 V C -0.550 175.471 176.094 -0.122 0.000 1.029 3 V CA -0.433 61.880 62.300 0.023 0.000 0.870 3 V CB 0.962 32.829 31.823 0.073 0.000 0.984 3 V HN 0.479 nan 8.190 nan 0.000 0.451 4 F N 2.406 122.497 119.950 0.236 0.000 2.436 4 F HA 0.713 5.239 4.527 -0.002 0.000 0.340 4 F C 0.915 176.857 175.800 0.237 0.000 1.113 4 F CA -0.549 57.566 58.000 0.191 0.000 1.022 4 F CB 1.774 40.945 39.000 0.286 0.000 1.128 4 F HN 0.551 nan 8.300 nan 0.000 0.466 5 G N 2.823 111.780 108.800 0.261 0.000 2.343 5 G HA2 0.578 4.537 3.960 -0.001 0.000 0.319 5 G HA3 0.578 4.537 3.960 -0.001 0.000 0.319 5 G C -1.524 173.420 174.900 0.073 0.000 1.126 5 G CA -0.337 44.960 45.100 0.328 0.000 0.889 5 G HN 0.444 nan 8.290 nan 0.000 0.457 6 F N 1.360 121.488 119.950 0.296 0.000 2.458 6 F HA 0.590 5.116 4.527 -0.001 0.000 0.336 6 F C 0.132 176.051 175.800 0.199 0.000 1.114 6 F CA -0.733 57.379 58.000 0.187 0.000 0.987 6 F CB 2.605 41.697 39.000 0.153 0.000 1.130 6 F HN 0.341 nan 8.300 nan 0.000 0.458 7 V N 2.879 122.926 119.914 0.223 0.000 2.808 7 V HA 0.494 4.613 4.120 -0.001 0.000 0.308 7 V C -0.936 175.243 176.094 0.141 0.000 1.099 7 V CA -0.527 61.878 62.300 0.176 0.000 0.920 7 V CB 2.272 34.124 31.823 0.048 0.000 1.014 7 V HN 0.728 nan 8.190 nan 0.000 0.425 8 S N 5.191 120.976 115.700 0.141 0.000 2.489 8 S HA 0.497 4.967 4.470 -0.001 0.000 0.277 8 S C 1.296 175.943 174.600 0.077 0.000 1.230 8 S CA 0.135 58.398 58.200 0.106 0.000 1.053 8 S CB 1.597 64.859 63.200 0.102 0.000 0.955 8 S HN 1.272 nan 8.310 nan 0.000 0.488 9 A N 2.940 125.793 122.820 0.055 0.000 1.917 9 A HA -0.099 4.220 4.320 -0.001 0.000 0.219 9 A C 1.031 178.640 177.584 0.043 0.000 1.182 9 A CA 1.462 53.522 52.037 0.038 0.000 0.633 9 A CB -0.193 18.821 19.000 0.023 0.000 0.819 9 A HN 0.711 nan 8.150 nan 0.000 0.448 10 K N -1.354 119.075 120.400 0.048 0.000 2.501 10 K HA 0.456 4.775 4.320 -0.001 0.000 0.252 10 K C -0.069 176.566 176.600 0.058 0.000 0.934 10 K CA -0.250 56.067 56.287 0.049 0.000 0.797 10 K CB 1.520 34.042 32.500 0.037 0.000 1.270 10 K HN 0.232 nan 8.250 nan 0.000 0.431 11 G N 1.042 109.881 108.800 0.065 0.000 2.265 11 G HA2 0.321 4.280 3.960 -0.001 0.000 0.240 11 G HA3 0.321 4.280 3.960 -0.001 0.000 0.240 11 G C 0.897 175.837 174.900 0.066 0.000 1.270 11 G CA 0.753 45.897 45.100 0.074 0.000 0.901 11 G HN 1.106 nan 8.290 nan 0.000 0.507 12 G N 2.272 111.114 108.800 0.071 0.000 2.176 12 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.232 12 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.232 12 G C 0.854 175.784 174.900 0.051 0.000 0.986 12 G CA 0.652 45.790 45.100 0.064 0.000 0.643 12 G HN 0.624 nan 8.290 nan 0.000 0.522 13 D N 0.397 120.826 120.400 0.050 0.000 2.219 13 D HA 0.274 4.913 4.640 -0.001 0.000 0.205 13 D C 2.130 178.449 176.300 0.031 0.000 0.970 13 D CA 2.345 56.369 54.000 0.039 0.000 0.851 13 D CB -0.295 40.531 40.800 0.043 0.000 0.943 13 D HN 1.589 nan 8.370 nan 0.000 0.488 14 G N -1.118 107.698 108.800 0.027 0.000 2.159 14 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.170 14 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.170 14 G C 1.198 176.082 174.900 -0.027 0.000 1.007 14 G CA 0.428 45.519 45.100 -0.016 0.000 0.672 14 G HN 0.455 nan 8.290 nan 0.000 0.507 15 G N 1.016 109.837 108.800 0.036 0.000 2.514 15 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.217 15 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.217 15 G C 1.947 176.840 174.900 -0.012 0.000 1.198 15 G CA 2.219 47.372 45.100 0.087 0.000 0.780 15 G HN 0.808 nan 8.290 nan 0.000 0.565 16 S N -0.765 114.915 115.700 -0.033 0.000 2.359 16 S HA -0.220 4.249 4.470 -0.001 0.000 0.224 16 S C 2.400 176.769 174.600 -0.386 0.000 1.035 16 S CA 1.364 59.508 58.200 -0.093 0.000 1.018 16 S CB -0.695 62.547 63.200 0.071 0.000 0.876 16 S HN 0.609 nan 8.310 nan 0.000 0.448 17 C N 1.866 120.765 119.300 -0.669 0.000 2.413 17 C HA -0.055 4.404 4.460 -0.001 0.000 0.276 17 C C 2.386 177.110 174.990 -0.443 0.000 1.248 17 C CA 0.502 58.938 59.018 -0.969 0.000 1.742 17 C CB -1.476 25.804 27.740 -0.767 0.000 2.017 17 C HN 0.475 nan 8.230 nan 0.000 0.481 18 I N 1.805 122.207 120.570 -0.280 0.000 2.233 18 I HA -0.040 4.130 4.170 -0.001 0.000 0.243 18 I C 3.003 178.871 176.117 -0.416 0.000 1.093 18 I CA 1.715 62.901 61.300 -0.190 0.000 1.380 18 I CB -1.992 36.001 38.000 -0.012 0.000 1.067 18 I HN 0.417 nan 8.210 nan 0.000 0.413 19 A N 1.449 123.854 122.820 -0.693 0.000 1.869 19 A HA -0.261 4.058 4.320 -0.001 0.000 0.218 19 A C 2.616 179.956 177.584 -0.405 0.000 1.203 19 A CA 2.919 54.385 52.037 -0.953 0.000 0.638 19 A CB -1.119 17.535 19.000 -0.577 0.000 0.831 19 A HN 0.430 nan 8.150 nan 0.000 0.450 20 A N -0.013 122.666 122.820 -0.235 0.000 1.865 20 A HA -0.264 4.055 4.320 -0.001 0.000 0.217 20 A C 1.895 179.444 177.584 -0.059 0.000 1.191 20 A CA 2.140 54.123 52.037 -0.090 0.000 0.623 20 A CB -0.992 18.012 19.000 0.007 0.000 0.826 20 A HN 0.695 nan 8.150 nan 0.000 0.444 21 N N -1.588 117.063 118.700 -0.081 0.000 2.309 21 N HA -0.077 4.662 4.740 -0.001 0.000 0.182 21 N C 1.350 176.863 175.510 0.004 0.000 1.018 21 N CA 1.288 54.334 53.050 -0.006 0.000 0.876 21 N CB -0.276 38.201 38.487 -0.017 0.000 0.972 21 N HN 0.526 nan 8.380 nan 0.000 0.434 22 F N 1.730 121.511 119.950 -0.283 0.000 2.113 22 F HA -0.028 4.498 4.527 -0.001 0.000 0.297 22 F C 2.199 177.768 175.800 -0.385 0.000 1.103 22 F CA 1.111 58.843 58.000 -0.447 0.000 1.248 22 F CB -0.636 37.926 39.000 -0.730 0.000 0.999 22 F HN 0.011 nan 8.300 nan 0.000 0.475 23 A N 0.202 122.824 122.820 -0.330 0.000 1.865 23 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 23 A C 2.223 179.657 177.584 -0.249 0.000 1.191 23 A CA 1.839 53.690 52.037 -0.310 0.000 0.623 23 A CB -1.780 17.146 19.000 -0.123 0.000 0.826 23 A HN 0.519 nan 8.150 nan 0.000 0.444 24 F N 0.921 120.736 119.950 -0.225 0.000 2.091 24 F HA -0.169 4.357 4.527 -0.002 0.000 0.299 24 F C 2.570 178.243 175.800 -0.212 0.000 1.103 24 F CA 1.452 59.352 58.000 -0.167 0.000 1.228 24 F CB -0.476 38.462 39.000 -0.103 0.000 0.984 24 F HN 0.265 nan 8.300 nan 0.000 0.477 25 A N 0.523 123.231 122.820 -0.186 0.000 1.883 25 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 25 A C 2.281 179.593 177.584 -0.454 0.000 1.186 25 A CA 1.944 53.813 52.037 -0.280 0.000 0.624 25 A CB -1.272 17.595 19.000 -0.223 0.000 0.822 25 A HN 0.495 nan 8.150 nan 0.000 0.444 26 L N 0.496 121.337 121.223 -0.637 0.000 2.131 26 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 26 L C 2.835 179.466 176.870 -0.399 0.000 1.092 26 L CA 1.519 55.980 54.840 -0.632 0.000 0.759 26 L CB -0.451 41.059 42.059 -0.916 0.000 0.903 26 L HN 0.616 nan 8.230 nan 0.000 0.435 27 S N -1.194 114.265 115.700 -0.401 0.000 2.547 27 S HA -0.126 4.343 4.470 -0.001 0.000 0.235 27 S C 1.751 176.129 174.600 -0.370 0.000 0.980 27 S CA 0.383 58.383 58.200 -0.333 0.000 0.941 27 S CB -0.153 62.843 63.200 -0.340 0.000 0.763 27 S HN 0.415 nan 8.310 nan 0.000 0.532 28 Q N 1.093 120.648 119.800 -0.409 0.000 2.369 28 Q HA 0.163 4.502 4.340 -0.001 0.000 0.206 28 Q C 0.672 176.548 176.000 -0.207 0.000 0.963 28 Q CA 0.450 56.059 55.803 -0.324 0.000 0.894 28 Q CB -0.265 28.300 28.738 -0.288 0.000 0.965 28 Q HN 0.785 nan 8.270 nan 0.000 0.475 29 E N 2.781 122.870 120.200 -0.184 0.000 2.384 29 E HA 0.055 4.404 4.350 -0.001 0.000 0.266 29 E C -2.198 174.337 176.600 -0.109 0.000 1.012 29 E CA -1.952 54.377 56.400 -0.119 0.000 0.901 29 E CB 0.792 30.446 29.700 -0.077 0.000 0.967 29 E HN -0.050 nan 8.360 nan 0.000 0.435 30 P HA -0.041 nan 4.420 nan 0.000 0.267 30 P C -0.284 176.968 177.300 -0.080 0.000 1.209 30 P CA 0.559 63.610 63.100 -0.081 0.000 0.763 30 P CB 0.522 32.189 31.700 -0.055 0.000 0.816 31 D N 1.371 121.703 120.400 -0.113 0.000 3.028 31 D HA -0.172 4.468 4.640 -0.001 0.000 0.207 31 D C -0.473 175.734 176.300 -0.156 0.000 1.100 31 D CA 0.796 54.727 54.000 -0.114 0.000 0.995 31 D CB -1.705 39.072 40.800 -0.039 0.000 1.108 31 D HN 0.182 nan 8.370 nan 0.000 0.421 32 I N 1.026 121.491 120.570 -0.175 0.000 2.662 32 I HA 0.271 4.440 4.170 -0.001 0.000 0.291 32 I C 0.737 176.680 176.117 -0.289 0.000 1.046 32 I CA 0.058 61.292 61.300 -0.110 0.000 1.361 32 I CB 0.973 38.972 38.000 -0.001 0.000 1.429 32 I HN 0.149 nan 8.210 nan 0.000 0.558 33 H N 4.325 123.463 119.070 0.113 0.000 2.744 33 H HA 0.470 5.025 4.556 -0.001 0.000 0.339 33 H C -0.991 174.536 175.328 0.331 0.000 1.004 33 H CA -0.437 55.730 56.048 0.199 0.000 1.257 33 H CB 2.171 32.021 29.762 0.148 0.000 1.552 33 H HN 0.159 nan 8.280 nan 0.000 0.522 34 V N 4.391 124.514 119.914 0.347 0.000 2.680 34 V HA 0.281 4.400 4.120 -0.001 0.000 0.309 34 V C -0.400 175.671 176.094 -0.038 0.000 1.052 34 V CA -0.860 61.549 62.300 0.182 0.000 0.908 34 V CB 2.598 34.450 31.823 0.049 0.000 1.001 34 V HN 0.440 nan 8.190 nan 0.000 0.431 35 L N 3.906 124.945 121.223 -0.306 0.000 2.356 35 L HA 0.934 5.273 4.340 -0.001 0.000 0.277 35 L C -0.075 176.674 176.870 -0.202 0.000 0.996 35 L CA -0.269 54.260 54.840 -0.517 0.000 0.822 35 L CB 1.538 42.899 42.059 -1.162 0.000 1.256 35 L HN 0.770 nan 8.230 nan 0.000 0.413 36 A N 4.834 127.577 122.820 -0.129 0.000 2.271 36 A HA 0.706 5.025 4.320 -0.001 0.000 0.317 36 A C -1.222 176.335 177.584 -0.045 0.000 1.245 36 A CA -0.496 51.512 52.037 -0.048 0.000 0.857 36 A CB 1.347 20.333 19.000 -0.023 0.000 1.175 36 A HN 0.901 nan 8.150 nan 0.000 0.512 37 V N 3.065 122.969 119.914 -0.016 0.000 2.483 37 V HA 0.482 4.601 4.120 -0.001 0.000 0.297 37 V C -1.363 174.722 176.094 -0.015 0.000 1.027 37 V CA -0.629 61.656 62.300 -0.025 0.000 0.855 37 V CB 1.681 33.479 31.823 -0.042 0.000 0.995 37 V HN 0.889 nan 8.190 nan 0.000 0.424 38 D N 5.806 126.199 120.400 -0.011 0.000 2.359 38 D HA 0.316 4.955 4.640 -0.001 0.000 0.230 38 D C 0.662 176.936 176.300 -0.043 0.000 1.118 38 D CA -0.274 53.725 54.000 -0.002 0.000 0.844 38 D CB 1.220 42.040 40.800 0.033 0.000 1.059 38 D HN 0.691 nan 8.370 nan 0.000 0.493 39 I N 0.805 121.319 120.570 -0.092 0.000 3.877 39 I HA 0.298 4.467 4.170 -0.001 0.000 0.332 39 I C 0.290 176.351 176.117 -0.092 0.000 1.525 39 I CA -0.604 60.610 61.300 -0.143 0.000 1.146 39 I CB 0.506 38.336 38.000 -0.284 0.000 1.137 39 I HN 0.049 nan 8.210 nan 0.000 0.424 40 S N 2.275 117.964 115.700 -0.017 0.000 2.488 40 S HA 0.485 4.954 4.470 -0.001 0.000 0.278 40 S C -0.409 174.198 174.600 0.012 0.000 1.259 40 S CA -0.196 58.024 58.200 0.034 0.000 1.061 40 S CB 0.248 63.499 63.200 0.085 0.000 0.910 40 S HN 0.315 nan 8.310 nan 0.000 0.491 41 L N 7.819 129.045 121.223 0.005 0.000 2.341 41 L HA 0.679 5.018 4.340 -0.001 0.000 0.278 41 L C -1.803 175.067 176.870 0.001 0.000 1.005 41 L CA -1.601 53.218 54.840 -0.036 0.000 0.818 41 L CB 1.357 43.385 42.059 -0.053 0.000 1.259 41 L HN 0.529 nan 8.230 nan 0.000 0.418 42 P HA 0.581 nan 4.420 nan 0.000 0.288 42 P C -1.097 176.140 177.300 -0.105 0.000 1.300 42 P CA -0.743 62.209 63.100 -0.246 0.000 0.910 42 P CB 1.077 32.483 31.700 -0.490 0.000 1.256 43 F N -1.747 118.255 119.950 0.085 0.000 2.797 43 F HA -0.093 4.434 4.527 -0.002 0.000 0.273 43 F C 1.180 177.020 175.800 0.065 0.000 1.020 43 F CA 0.700 58.745 58.000 0.074 0.000 0.961 43 F CB -2.374 36.677 39.000 0.084 0.000 1.020 43 F HN 0.478 nan 8.300 nan 0.000 0.840 44 G N 0.992 109.903 108.800 0.185 0.000 2.636 44 G HA2 0.390 4.349 3.960 -0.001 0.000 0.246 44 G HA3 0.390 4.349 3.960 -0.001 0.000 0.246 44 G C 0.482 175.466 174.900 0.140 0.000 1.216 44 G CA 0.189 45.376 45.100 0.145 0.000 0.854 44 G HN 0.539 nan 8.290 nan 0.000 0.572 45 D N 0.075 120.555 120.400 0.134 0.000 2.594 45 D HA -0.018 4.621 4.640 -0.001 0.000 0.256 45 D C 1.639 178.016 176.300 0.130 0.000 1.393 45 D CA -0.626 53.427 54.000 0.089 0.000 0.797 45 D CB -0.306 40.523 40.800 0.050 0.000 1.110 45 D HN 0.231 nan 8.370 nan 0.000 0.495 46 L N 1.885 123.220 121.223 0.186 0.000 2.085 46 L HA -0.183 4.156 4.340 -0.001 0.000 0.218 46 L C 0.784 177.757 176.870 0.171 0.000 1.080 46 L CA 2.015 56.988 54.840 0.222 0.000 0.776 46 L CB -0.709 41.423 42.059 0.122 0.000 0.891 46 L HN 0.292 nan 8.230 nan 0.000 0.437 50 L N -1.668 119.579 121.223 0.041 0.000 2.730 50 L HA 0.396 4.735 4.340 -0.001 0.000 0.236 50 L C 0.527 177.385 176.870 -0.021 0.000 1.061 50 L CA 0.464 55.304 54.840 -0.000 0.000 0.898 50 L CB 1.213 43.297 42.059 0.042 0.000 1.270 50 L HN -0.017 nan 8.230 nan 0.000 0.500 51 S N -1.150 114.538 115.700 -0.020 0.000 2.540 51 S HA 0.575 5.044 4.470 -0.001 0.000 0.275 51 S C 0.429 175.011 174.600 -0.030 0.000 1.123 51 S CA -0.130 58.060 58.200 -0.017 0.000 0.907 51 S CB 1.886 65.088 63.200 0.003 0.000 1.081 51 S HN 0.170 nan 8.310 nan 0.000 0.476 52 G N 2.358 111.144 108.800 -0.025 0.000 2.796 52 G HA2 0.095 4.054 3.960 -0.001 0.000 0.210 52 G HA3 0.095 4.054 3.960 -0.001 0.000 0.210 52 G C 0.054 174.949 174.900 -0.008 0.000 1.146 52 G CA -0.177 44.907 45.100 -0.026 0.000 0.779 52 G HN 0.620 nan 8.290 nan 0.000 0.535 53 N N 2.317 121.021 118.700 0.007 0.000 2.401 53 N HA 0.219 4.958 4.740 -0.001 0.000 0.255 53 N C 0.225 175.760 175.510 0.042 0.000 1.110 53 N CA 0.126 53.190 53.050 0.025 0.000 0.949 53 N CB 1.156 39.664 38.487 0.036 0.000 1.110 53 N HN 0.217 nan 8.380 nan 0.000 0.490 54 T N -0.453 114.125 114.554 0.040 0.000 2.907 54 T HA 0.101 4.450 4.350 -0.001 0.000 0.298 54 T C 0.054 174.814 174.700 0.099 0.000 1.017 54 T CA -0.465 61.669 62.100 0.057 0.000 1.118 54 T CB 1.188 70.072 68.868 0.028 0.000 0.948 54 T HN 0.425 nan 8.240 nan 0.000 0.531 55 H N 1.681 120.753 119.070 0.003 0.000 2.472 55 H HA 0.336 4.891 4.556 -0.001 0.000 0.338 55 H C 0.704 176.034 175.328 0.004 0.000 1.133 55 H CA -0.574 55.475 56.048 0.003 0.000 1.216 55 H CB 2.084 31.844 29.762 -0.004 0.000 1.497 55 H HN 0.764 nan 8.280 nan 0.000 0.500 56 S N 3.001 118.387 115.700 -0.523 0.000 2.562 56 S HA 0.017 4.486 4.470 -0.001 0.000 0.221 56 S C 0.009 174.407 174.600 -0.336 0.000 0.975 56 S CA 0.252 58.250 58.200 -0.336 0.000 0.918 56 S CB 0.173 63.232 63.200 -0.235 0.000 0.772 56 S HN 0.679 nan 8.310 nan 0.000 0.531 57 Q N 1.924 121.393 119.800 -0.553 0.000 2.331 57 Q HA 0.424 4.763 4.340 -0.001 0.000 0.267 57 Q C -1.325 174.706 176.000 0.052 0.000 1.006 57 Q CA -0.773 54.929 55.803 -0.169 0.000 0.818 57 Q CB 1.755 30.444 28.738 -0.080 0.000 1.276 57 Q HN 0.469 nan 8.270 nan 0.000 0.450 58 D N 0.630 121.050 120.400 0.034 0.000 2.621 58 D HA 0.152 4.791 4.640 -0.001 0.000 0.255 58 D C 0.548 176.865 176.300 0.028 0.000 1.122 58 D CA -0.874 53.158 54.000 0.053 0.000 1.096 58 D CB 0.541 41.363 40.800 0.036 0.000 1.282 58 D HN 0.342 nan 8.370 nan 0.000 0.619 59 L N 0.217 121.447 121.223 0.011 0.000 2.089 59 L HA -0.115 4.225 4.340 -0.001 0.000 0.213 59 L C 2.075 178.929 176.870 -0.027 0.000 1.079 59 L CA 2.620 57.451 54.840 -0.015 0.000 0.758 59 L CB -1.034 41.003 42.059 -0.035 0.000 0.891 59 L HN 0.612 nan 8.230 nan 0.000 0.433 60 A N -0.921 121.882 122.820 -0.029 0.000 1.873 60 A HA -0.192 4.128 4.320 -0.001 0.000 0.215 60 A C 2.002 179.571 177.584 -0.026 0.000 1.186 60 A CA 1.740 53.754 52.037 -0.038 0.000 0.616 60 A CB -0.796 18.180 19.000 -0.041 0.000 0.823 60 A HN 0.541 nan 8.150 nan 0.000 0.442 61 D N 0.181 120.573 120.400 -0.014 0.000 2.097 61 D HA -0.127 4.513 4.640 -0.001 0.000 0.195 61 D C 1.928 178.228 176.300 -0.000 0.000 0.989 61 D CA 1.386 55.381 54.000 -0.008 0.000 0.827 61 D CB -0.364 40.432 40.800 -0.006 0.000 0.966 61 D HN 0.531 nan 8.370 nan 0.000 0.456 62 I N 1.190 121.765 120.570 0.009 0.000 2.286 62 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 62 I C 2.603 178.723 176.117 0.007 0.000 1.104 62 I CA 1.105 62.416 61.300 0.019 0.000 1.397 62 I CB -0.285 37.735 38.000 0.033 0.000 1.072 62 I HN -0.006 nan 8.210 nan 0.000 0.417 63 S N 0.880 116.573 115.700 -0.012 0.000 2.402 63 S HA -0.115 4.354 4.470 -0.001 0.000 0.229 63 S C 1.725 176.307 174.600 -0.030 0.000 1.021 63 S CA 0.993 59.176 58.200 -0.027 0.000 0.974 63 S CB -0.479 62.690 63.200 -0.052 0.000 0.800 63 S HN 0.383 nan 8.310 nan 0.000 0.484 64 N N 2.184 120.867 118.700 -0.029 0.000 2.512 64 N HA 0.172 4.912 4.740 -0.001 0.000 0.183 64 N C 1.337 176.838 175.510 -0.015 0.000 1.073 64 N CA 1.004 54.037 53.050 -0.028 0.000 0.911 64 N CB -0.395 38.075 38.487 -0.029 0.000 0.964 64 N HN 0.678 nan 8.380 nan 0.000 0.447 65 A N -0.108 122.709 122.820 -0.005 0.000 2.275 65 A HA 0.078 4.398 4.320 -0.001 0.000 0.212 65 A C 2.071 179.661 177.584 0.010 0.000 1.201 65 A CA 0.369 52.409 52.037 0.005 0.000 0.843 65 A CB -0.293 18.715 19.000 0.014 0.000 0.873 65 A HN 0.205 nan 8.150 nan 0.000 0.492 66 S N 0.800 116.502 115.700 0.003 0.000 2.413 66 S HA -0.258 4.212 4.470 -0.001 0.000 0.237 66 S C 1.326 175.933 174.600 0.012 0.000 1.044 66 S CA 2.130 60.334 58.200 0.007 0.000 1.024 66 S CB -0.450 62.745 63.200 -0.009 0.000 0.829 66 S HN 0.560 nan 8.310 nan 0.000 0.475 67 D N 1.064 121.468 120.400 0.007 0.000 2.312 67 D HA -0.006 4.633 4.640 -0.001 0.000 0.211 67 D C 1.663 177.972 176.300 0.015 0.000 0.964 67 D CA 0.876 54.881 54.000 0.009 0.000 0.877 67 D CB -0.073 40.729 40.800 0.003 0.000 0.924 67 D HN 0.756 nan 8.370 nan 0.000 0.515 68 R N -0.419 120.093 120.500 0.020 0.000 2.616 68 R HA 0.284 4.623 4.340 -0.001 0.000 0.427 68 R C 0.045 176.369 176.300 0.039 0.000 1.030 68 R CA -0.331 55.784 56.100 0.024 0.000 1.133 68 R CB -0.071 30.239 30.300 0.016 0.000 1.444 68 R HN -0.006 nan 8.270 nan 0.000 0.578 69 L N 4.002 125.258 121.223 0.055 0.000 2.530 69 L HA 0.071 4.410 4.340 -0.001 0.000 0.273 69 L C -0.352 176.608 176.870 0.150 0.000 1.141 69 L CA 0.260 55.157 54.840 0.095 0.000 0.905 69 L CB 0.118 42.239 42.059 0.103 0.000 1.202 69 L HN 0.335 nan 8.230 nan 0.000 0.473 70 D N 2.079 122.553 120.400 0.123 0.000 2.687 70 D HA 0.160 4.800 4.640 -0.001 0.000 0.264 70 D C 0.591 176.815 176.300 -0.125 0.000 1.091 70 D CA -0.820 53.257 54.000 0.128 0.000 1.123 70 D CB 1.030 41.850 40.800 0.033 0.000 1.407 70 D HN -0.012 nan 8.370 nan 0.000 0.591 71 K N 0.024 120.078 120.400 -0.576 0.000 2.044 71 K HA -0.189 4.130 4.320 -0.001 0.000 0.210 71 K C 1.898 178.234 176.600 -0.440 0.000 1.049 71 K CA 2.543 58.223 56.287 -1.012 0.000 0.927 71 K CB -0.637 31.306 32.500 -0.929 0.000 0.713 71 K HN 0.444 nan 8.250 nan 0.000 0.443 72 S N -0.137 115.408 115.700 -0.258 0.000 2.387 72 S HA -0.100 4.370 4.470 -0.001 0.000 0.226 72 S C 1.918 176.472 174.600 -0.076 0.000 1.026 72 S CA 0.914 59.027 58.200 -0.145 0.000 0.972 72 S CB -0.481 62.656 63.200 -0.105 0.000 0.814 72 S HN 0.280 nan 8.310 nan 0.000 0.477 73 L N 0.983 122.174 121.223 -0.054 0.000 2.044 73 L HA 0.243 4.582 4.340 -0.001 0.000 0.205 73 L C 2.229 179.110 176.870 0.018 0.000 1.075 73 L CA 1.313 56.149 54.840 -0.006 0.000 0.747 73 L CB -1.041 41.025 42.059 0.011 0.000 0.903 73 L HN 0.365 nan 8.230 nan 0.000 0.435 74 L N -0.268 120.969 121.223 0.023 0.000 2.042 74 L HA -0.232 4.107 4.340 -0.001 0.000 0.210 74 L C 2.190 179.093 176.870 0.056 0.000 1.076 74 L CA 1.863 56.748 54.840 0.075 0.000 0.749 74 L CB -1.145 41.016 42.059 0.169 0.000 0.893 74 L HN 0.359 nan 8.230 nan 0.000 0.432 75 D N -0.691 119.713 120.400 0.008 0.000 2.149 75 D HA -0.131 4.508 4.640 -0.001 0.000 0.198 75 D C 1.195 177.581 176.300 0.143 0.000 0.990 75 D CA 1.369 55.414 54.000 0.075 0.000 0.839 75 D CB -0.036 40.765 40.800 0.003 0.000 0.948 75 D HN 0.557 nan 8.370 nan 0.000 0.460 79 Q N 0.800 120.128 119.800 -0.786 0.000 2.322 79 Q HA 0.461 4.800 4.340 -0.001 0.000 0.256 79 Q C -0.840 174.887 176.000 -0.455 0.000 0.960 79 Q CA -0.433 54.846 55.803 -0.874 0.000 0.934 79 Q CB 0.531 28.766 28.738 -0.839 0.000 1.200 79 Q HN 0.936 nan 8.270 nan 0.000 0.435 80 H N 4.835 123.839 119.070 -0.110 0.000 2.934 80 H HA 0.060 4.615 4.556 -0.001 0.000 0.273 80 H C 0.665 175.991 175.328 -0.004 0.000 1.121 80 H CA -0.515 55.522 56.048 -0.018 0.000 1.451 80 H CB 0.681 30.451 29.762 0.013 0.000 1.469 80 H HN 0.628 nan 8.280 nan 0.000 0.476 81 I N 1.071 121.702 120.570 0.102 0.000 2.333 81 I HA -0.071 4.098 4.170 -0.001 0.000 0.246 81 I C 1.233 177.424 176.117 0.123 0.000 1.106 81 I CA 0.841 62.201 61.300 0.099 0.000 1.411 81 I CB -0.613 37.453 38.000 0.108 0.000 1.082 81 I HN 0.570 nan 8.210 nan 0.000 0.420 82 S N -0.643 115.131 115.700 0.123 0.000 2.776 82 S HA 0.476 4.945 4.470 -0.001 0.000 0.292 82 S C -2.360 172.287 174.600 0.079 0.000 1.187 82 S CA -0.854 57.398 58.200 0.087 0.000 0.834 82 S CB 1.430 64.665 63.200 0.058 0.000 1.199 82 S HN -0.221 nan 8.310 nan 0.000 0.514 83 P HA -0.005 nan 4.420 nan 0.000 0.221 83 P C 0.996 178.321 177.300 0.043 0.000 1.145 83 P CA 1.620 64.736 63.100 0.027 0.000 0.795 83 P CB -0.042 31.648 31.700 -0.017 0.000 0.775 84 S N -3.057 112.637 115.700 -0.011 0.000 2.701 84 S HA 0.307 4.776 4.470 -0.001 0.000 0.242 84 S C 0.018 174.636 174.600 0.030 0.000 1.025 84 S CA -0.393 57.762 58.200 -0.076 0.000 1.016 84 S CB -0.308 62.773 63.200 -0.198 0.000 0.977 84 S HN -0.023 nan 8.310 nan 0.000 0.546 85 L N 2.050 123.324 121.223 0.084 0.000 2.476 85 L HA 0.688 5.027 4.340 -0.001 0.000 0.269 85 L C -2.058 174.885 176.870 0.122 0.000 0.965 85 L CA -0.203 54.687 54.840 0.083 0.000 0.845 85 L CB 1.910 43.985 42.059 0.026 0.000 1.259 85 L HN -0.005 nan 8.230 nan 0.000 0.403 86 D N 3.598 124.059 120.400 0.102 0.000 2.326 86 D HA 0.646 5.286 4.640 -0.001 0.000 0.248 86 D C -1.203 175.056 176.300 -0.069 0.000 1.001 86 D CA -0.158 53.854 54.000 0.020 0.000 0.961 86 D CB 2.584 43.430 40.800 0.076 0.000 1.183 86 D HN 0.426 nan 8.370 nan 0.000 0.502 87 L N 0.444 121.596 121.223 -0.118 0.000 2.408 87 L HA 0.537 4.877 4.340 -0.001 0.000 0.268 87 L C -1.592 175.208 176.870 -0.117 0.000 0.986 87 L CA -0.474 54.305 54.840 -0.101 0.000 0.820 87 L CB 1.682 43.696 42.059 -0.075 0.000 1.303 87 L HN 0.345 nan 8.230 nan 0.000 0.411 88 I N 6.487 127.019 120.570 -0.064 0.000 2.390 88 I HA 0.409 4.578 4.170 -0.001 0.000 0.283 88 I C -2.166 173.954 176.117 0.005 0.000 1.016 88 I CA -1.716 59.570 61.300 -0.024 0.000 1.151 88 I CB 1.560 39.548 38.000 -0.020 0.000 1.293 88 I HN 0.503 nan 8.210 nan 0.000 0.458 89 P HA 0.111 nan 4.420 nan 0.000 0.274 89 P C -0.180 177.148 177.300 0.047 0.000 1.237 89 P CA -0.373 62.760 63.100 0.054 0.000 0.793 89 P CB 0.830 32.584 31.700 0.091 0.000 0.977 90 S N 1.415 117.146 115.700 0.052 0.000 2.593 90 S HA 0.310 4.779 4.470 -0.001 0.000 0.269 90 S C -2.229 172.406 174.600 0.060 0.000 1.334 90 S CA -1.165 57.061 58.200 0.045 0.000 1.015 90 S CB -0.795 62.446 63.200 0.067 0.000 0.912 90 S HN 0.214 nan 8.310 nan 0.000 0.541 91 P HA 0.209 nan 4.420 nan 0.000 0.268 91 P C -0.334 177.052 177.300 0.143 0.000 1.205 91 P CA -0.099 63.030 63.100 0.050 0.000 0.771 91 P CB 0.617 32.309 31.700 -0.013 0.000 0.858 92 A N 2.426 125.334 122.820 0.146 0.000 2.072 92 A HA 0.096 4.415 4.320 -0.001 0.000 0.216 92 A C 0.938 178.703 177.584 0.302 0.000 1.156 92 A CA 1.324 53.480 52.037 0.199 0.000 0.701 92 A CB -0.721 18.338 19.000 0.099 0.000 0.816 92 A HN 0.598 nan 8.150 nan 0.000 0.458 93 T N -5.954 108.752 114.554 0.253 0.000 2.932 93 T HA 0.555 4.904 4.350 -0.001 0.000 0.289 93 T C 0.361 175.231 174.700 0.283 0.000 1.039 93 T CA -0.568 61.710 62.100 0.297 0.000 1.024 93 T CB 1.074 70.042 68.868 0.168 0.000 1.090 93 T HN 0.084 nan 8.240 nan 0.000 0.496 94 F N 0.817 120.877 119.950 0.184 0.000 2.407 94 F HA 0.042 4.568 4.527 -0.002 0.000 0.299 94 F C 2.324 178.141 175.800 0.029 0.000 1.097 94 F CA 0.870 58.908 58.000 0.064 0.000 1.422 94 F CB 0.047 39.107 39.000 0.100 0.000 1.067 94 F HN 0.633 nan 8.300 nan 0.000 0.539 95 E N 0.772 121.061 120.200 0.148 0.000 2.005 95 E HA -0.226 4.124 4.350 -0.001 0.000 0.198 95 E C 2.168 178.747 176.600 -0.035 0.000 1.010 95 E CA 1.233 57.667 56.400 0.057 0.000 0.825 95 E CB -0.560 29.180 29.700 0.067 0.000 0.769 95 E HN 0.286 nan 8.360 nan 0.000 0.456 96 K N 0.773 121.159 120.400 -0.024 0.000 2.052 96 K HA -0.177 4.142 4.320 -0.001 0.000 0.215 96 K C 2.383 178.913 176.600 -0.117 0.000 1.053 96 K CA 1.139 57.395 56.287 -0.052 0.000 0.934 96 K CB -0.964 31.521 32.500 -0.026 0.000 0.717 96 K HN 0.252 nan 8.250 nan 0.000 0.450 97 I N 1.502 121.949 120.570 -0.205 0.000 2.315 97 I HA -0.249 3.920 4.170 -0.001 0.000 0.251 97 I C 2.274 178.230 176.117 -0.269 0.000 1.125 97 I CA 1.281 62.399 61.300 -0.303 0.000 1.392 97 I CB -0.426 37.233 38.000 -0.569 0.000 1.065 97 I HN 0.002 nan 8.210 nan 0.000 0.424 98 V N -2.173 117.591 119.914 -0.250 0.000 3.129 98 V HA 0.033 4.153 4.120 -0.001 0.000 0.259 98 V C 1.604 177.644 176.094 -0.091 0.000 1.116 98 V CA 1.275 63.477 62.300 -0.164 0.000 1.127 98 V CB -0.612 31.140 31.823 -0.117 0.000 0.742 98 V HN 0.355 nan 8.190 nan 0.000 0.474 99 N N 0.474 119.124 118.700 -0.082 0.000 2.398 99 N HA 0.248 4.987 4.740 -0.001 0.000 0.188 99 N C 0.573 176.042 175.510 -0.068 0.000 1.122 99 N CA 0.100 53.114 53.050 -0.060 0.000 0.866 99 N CB 0.187 38.646 38.487 -0.047 0.000 0.970 99 N HN 0.398 nan 8.380 nan 0.000 0.462 100 I N 2.137 122.658 120.570 -0.082 0.000 2.587 100 I HA -0.062 4.107 4.170 -0.001 0.000 0.284 100 I C 0.260 176.322 176.117 -0.091 0.000 1.134 100 I CA 0.221 61.466 61.300 -0.091 0.000 1.410 100 I CB 0.416 38.353 38.000 -0.105 0.000 1.392 100 I HN 0.016 nan 8.210 nan 0.000 0.545 101 E N 9.810 129.935 120.200 -0.125 0.000 2.129 101 E HA 0.396 4.746 4.350 -0.001 0.000 0.268 101 E C -2.183 174.250 176.600 -0.278 0.000 0.900 101 E CA -2.038 54.258 56.400 -0.174 0.000 0.755 101 E CB 1.691 31.294 29.700 -0.161 0.000 1.117 101 E HN 0.253 nan 8.360 nan 0.000 0.410 102 P HA -0.209 nan 4.420 nan 0.000 0.214 102 P C 0.847 177.716 177.300 -0.719 0.000 1.163 102 P CA 1.511 64.277 63.100 -0.557 0.000 0.889 102 P CB 0.261 31.527 31.700 -0.724 0.000 0.790 103 E N -0.009 119.538 120.200 -1.087 0.000 2.160 103 E HA -0.231 4.119 4.350 -0.001 0.000 0.195 103 E C 1.996 178.412 176.600 -0.307 0.000 0.991 103 E CA 1.196 57.082 56.400 -0.856 0.000 0.810 103 E CB -0.234 28.943 29.700 -0.872 0.000 0.742 103 E HN 0.106 nan 8.360 nan 0.000 0.466 104 R N -0.056 120.287 120.500 -0.261 0.000 2.115 104 R HA -0.063 4.276 4.340 -0.001 0.000 0.230 104 R C 2.433 178.678 176.300 -0.091 0.000 1.111 104 R CA 1.255 57.276 56.100 -0.132 0.000 0.976 104 R CB -0.156 30.074 30.300 -0.116 0.000 0.870 104 R HN 0.144 nan 8.270 nan 0.000 0.445 105 V N 0.617 120.457 119.914 -0.122 0.000 2.358 105 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 105 V C 2.517 178.608 176.094 -0.005 0.000 1.047 105 V CA 2.042 64.296 62.300 -0.078 0.000 1.035 105 V CB -0.541 31.213 31.823 -0.115 0.000 0.658 105 V HN 0.375 nan 8.190 nan 0.000 0.452 106 S N 0.453 116.177 115.700 0.040 0.000 2.359 106 S HA -0.294 4.175 4.470 -0.001 0.000 0.223 106 S C 1.783 176.501 174.600 0.196 0.000 1.039 106 S CA 2.239 60.571 58.200 0.221 0.000 1.042 106 S CB -0.542 62.842 63.200 0.308 0.000 0.915 106 S HN 0.644 nan 8.310 nan 0.000 0.439 107 D N 1.234 121.703 120.400 0.115 0.000 2.123 107 D HA -0.090 4.549 4.640 -0.001 0.000 0.196 107 D C 1.967 178.284 176.300 0.028 0.000 0.992 107 D CA 1.209 55.266 54.000 0.096 0.000 0.833 107 D CB -0.787 40.046 40.800 0.057 0.000 0.954 107 D HN 0.422 nan 8.370 nan 0.000 0.455 108 L N 0.964 122.189 121.223 0.005 0.000 2.013 108 L HA -0.175 4.164 4.340 -0.001 0.000 0.212 108 L C 2.101 178.951 176.870 -0.033 0.000 1.073 108 L CA 1.564 56.399 54.840 -0.009 0.000 0.753 108 L CB -0.797 41.257 42.059 -0.009 0.000 0.890 108 L HN 0.123 nan 8.230 nan 0.000 0.432 109 I N -1.817 118.725 120.570 -0.047 0.000 2.353 109 I HA -0.195 3.974 4.170 -0.001 0.000 0.248 109 I C 2.430 178.435 176.117 -0.187 0.000 1.119 109 I CA 1.412 62.664 61.300 -0.081 0.000 1.417 109 I CB -0.668 37.318 38.000 -0.023 0.000 1.078 109 I HN 0.410 nan 8.210 nan 0.000 0.421 110 H N 1.444 120.205 119.070 -0.515 0.000 2.251 110 H HA -0.196 4.359 4.556 -0.001 0.000 0.294 110 H C 2.144 177.281 175.328 -0.319 0.000 1.078 110 H CA 2.671 58.396 56.048 -0.539 0.000 1.246 110 H CB -0.380 29.125 29.762 -0.429 0.000 1.358 110 H HN 0.284 nan 8.280 nan 0.000 0.488 111 I N 0.598 121.015 120.570 -0.255 0.000 2.091 111 I HA -0.304 3.865 4.170 -0.001 0.000 0.239 111 I C 2.761 178.544 176.117 -0.556 0.000 1.061 111 I CA 1.606 62.661 61.300 -0.408 0.000 1.317 111 I CB -1.796 36.066 38.000 -0.230 0.000 1.031 111 I HN 0.371 nan 8.210 nan 0.000 0.401 112 A N 0.700 123.372 122.820 -0.246 0.000 2.032 112 A HA -0.149 4.170 4.320 -0.001 0.000 0.221 112 A C 2.452 180.033 177.584 -0.004 0.000 1.165 112 A CA 1.960 53.985 52.037 -0.020 0.000 0.645 112 A CB -0.762 18.306 19.000 0.113 0.000 0.807 112 A HN 0.492 nan 8.150 nan 0.000 0.453 113 A N 0.074 122.824 122.820 -0.116 0.000 2.121 113 A HA 0.010 4.329 4.320 -0.001 0.000 0.218 113 A C 2.289 179.807 177.584 -0.111 0.000 1.154 113 A CA 1.869 53.872 52.037 -0.058 0.000 0.679 113 A CB -0.641 18.323 19.000 -0.060 0.000 0.795 113 A HN 0.992 nan 8.150 nan 0.000 0.458 114 S N -1.976 113.539 115.700 -0.309 0.000 2.524 114 S HA 0.155 4.624 4.470 -0.001 0.000 0.216 114 S C 1.084 175.619 174.600 -0.109 0.000 0.987 114 S CA 0.225 58.252 58.200 -0.289 0.000 0.909 114 S CB -0.380 62.558 63.200 -0.436 0.000 0.781 114 S HN 0.306 nan 8.310 nan 0.000 0.521 115 F N 0.425 120.341 119.950 -0.057 0.000 2.678 115 F HA 0.495 5.021 4.527 -0.001 0.000 0.291 115 F C 0.183 175.770 175.800 -0.355 0.000 1.123 115 F CA -1.570 56.288 58.000 -0.237 0.000 1.395 115 F CB -0.413 38.379 39.000 -0.347 0.000 1.121 115 F HN 0.133 nan 8.300 nan 0.000 0.592 116 Y N -0.033 120.344 120.300 0.129 0.000 2.562 116 Y HA 0.290 4.839 4.550 -0.001 0.000 0.343 116 Y C 1.197 177.119 175.900 0.036 0.000 1.025 116 Y CA -1.292 56.874 58.100 0.109 0.000 1.082 116 Y CB 1.011 39.549 38.460 0.131 0.000 1.264 116 Y HN -0.219 nan 8.280 nan 0.000 0.478 117 D N 0.447 120.964 120.400 0.194 0.000 2.123 117 D HA -0.114 4.525 4.640 -0.001 0.000 0.200 117 D C -0.542 175.596 176.300 -0.272 0.000 0.976 117 D CA 1.849 55.795 54.000 -0.090 0.000 0.831 117 D CB 0.170 40.902 40.800 -0.114 0.000 0.974 117 D HN 0.344 nan 8.370 nan 0.000 0.469 118 Y N -0.601 119.809 120.300 0.184 0.000 2.512 118 Y HA 0.474 5.023 4.550 -0.001 0.000 0.348 118 Y C -0.016 175.968 175.900 0.139 0.000 0.990 118 Y CA -0.823 57.385 58.100 0.181 0.000 1.033 118 Y CB 2.202 40.753 38.460 0.152 0.000 1.259 118 Y HN -0.279 nan 8.280 nan 0.000 0.461 119 I N 4.796 125.580 120.570 0.356 0.000 2.447 119 I HA 0.340 4.509 4.170 -0.001 0.000 0.287 119 I C -1.182 175.136 176.117 0.335 0.000 1.023 119 I CA -0.759 60.668 61.300 0.212 0.000 1.083 119 I CB 1.608 39.679 38.000 0.119 0.000 1.245 119 I HN 0.393 nan 8.210 nan 0.000 0.434 120 I N 7.018 127.735 120.570 0.246 0.000 2.336 120 I HA 0.357 4.527 4.170 -0.001 0.000 0.292 120 I C -0.001 176.262 176.117 0.244 0.000 0.991 120 I CA -0.759 60.735 61.300 0.323 0.000 1.227 120 I CB 1.650 39.763 38.000 0.189 0.000 1.366 120 I HN 0.145 nan 8.210 nan 0.000 0.466 121 V N 5.095 125.217 119.914 0.347 0.000 2.378 121 V HA 0.257 4.376 4.120 -0.001 0.000 0.288 121 V C -0.158 176.143 176.094 0.345 0.000 1.016 121 V CA -0.746 61.694 62.300 0.235 0.000 0.840 121 V CB 1.945 33.876 31.823 0.180 0.000 0.994 121 V HN 0.617 nan 8.190 nan 0.000 0.431 122 D N 3.431 123.949 120.400 0.197 0.000 2.365 122 D HA 0.273 4.912 4.640 -0.001 0.000 0.237 122 D C 0.411 176.818 176.300 0.179 0.000 1.190 122 D CA -0.232 53.916 54.000 0.245 0.000 0.867 122 D CB 0.911 41.797 40.800 0.143 0.000 1.050 122 D HN 0.357 nan 8.370 nan 0.000 0.491 123 F N 2.552 122.586 119.950 0.140 0.000 2.615 123 F HA 0.215 4.741 4.527 -0.001 0.000 0.297 123 F C 2.027 177.883 175.800 0.093 0.000 1.124 123 F CA 0.936 58.997 58.000 0.101 0.000 1.451 123 F CB -0.159 38.897 39.000 0.094 0.000 1.103 123 F HN 0.653 nan 8.300 nan 0.000 0.569 124 G N 0.304 109.262 108.800 0.263 0.000 2.484 124 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.225 124 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.225 124 G C 0.372 175.384 174.900 0.186 0.000 1.250 124 G CA -0.232 44.982 45.100 0.190 0.000 0.926 124 G HN 0.590 nan 8.290 nan 0.000 0.581 125 A N -0.449 122.462 122.820 0.151 0.000 2.610 125 A HA 0.817 5.136 4.320 -0.001 0.000 0.286 125 A C 0.628 178.286 177.584 0.123 0.000 1.306 125 A CA 1.636 53.749 52.037 0.127 0.000 0.942 125 A CB -0.228 18.835 19.000 0.104 0.000 1.112 125 A HN 2.208 nan 8.150 nan 0.000 0.527 126 S N -1.066 114.726 115.700 0.153 0.000 2.611 126 S HA 0.593 5.062 4.470 -0.001 0.000 0.268 126 S C -1.829 172.895 174.600 0.207 0.000 1.156 126 S CA -0.493 57.797 58.200 0.150 0.000 0.817 126 S CB 0.655 63.935 63.200 0.133 0.000 1.122 126 S HN 0.281 nan 8.310 nan 0.000 0.466 127 I N 3.652 124.344 120.570 0.203 0.000 2.371 127 I HA 0.327 4.496 4.170 -0.001 0.000 0.282 127 I C -0.365 175.892 176.117 0.233 0.000 1.031 127 I CA -0.570 60.887 61.300 0.261 0.000 1.180 127 I CB 0.823 38.968 38.000 0.242 0.000 1.336 127 I HN 0.669 nan 8.210 nan 0.000 0.467 128 D N 3.777 124.307 120.400 0.217 0.000 2.539 128 D HA 0.077 4.716 4.640 -0.001 0.000 0.280 128 D C 1.396 177.819 176.300 0.205 0.000 1.208 128 D CA -0.242 53.883 54.000 0.207 0.000 1.088 128 D CB 0.180 41.101 40.800 0.203 0.000 1.149 128 D HN 0.511 nan 8.370 nan 0.000 0.596 129 H N -1.165 117.985 119.070 0.133 0.000 2.489 129 H HA -0.033 4.522 4.556 -0.001 0.000 0.293 129 H C 1.455 176.916 175.328 0.221 0.000 1.066 129 H CA 1.104 57.254 56.048 0.171 0.000 1.305 129 H CB -0.629 29.208 29.762 0.125 0.000 1.386 129 H HN 0.168 nan 8.280 nan 0.000 0.551 130 V N 1.169 120.807 119.914 -0.460 0.000 2.379 130 V HA -0.021 4.098 4.120 -0.001 0.000 0.243 130 V C 3.020 179.109 176.094 -0.008 0.000 1.035 130 V CA 1.409 63.534 62.300 -0.291 0.000 1.035 130 V CB -0.840 30.743 31.823 -0.400 0.000 0.673 130 V HN 0.629 nan 8.190 nan 0.000 0.457 131 G N 0.835 109.656 108.800 0.035 0.000 2.450 131 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.220 131 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.220 131 G C 1.702 176.780 174.900 0.296 0.000 1.130 131 G CA 1.529 46.754 45.100 0.208 0.000 0.760 131 G HN 0.529 nan 8.290 nan 0.000 0.557 132 V N -2.735 117.291 119.914 0.188 0.000 2.343 132 V HA -0.121 3.998 4.120 -0.001 0.000 0.247 132 V C 2.328 178.396 176.094 -0.044 0.000 1.051 132 V CA 1.512 63.828 62.300 0.026 0.000 1.036 132 V CB -1.001 30.833 31.823 0.018 0.000 0.654 132 V HN 0.445 nan 8.190 nan 0.000 0.451 133 W N 0.358 121.628 121.300 -0.049 0.000 2.425 133 W HA 0.069 4.728 4.660 -0.001 0.000 0.277 133 W C 2.428 178.890 176.519 -0.095 0.000 1.231 133 W CA 1.446 58.744 57.345 -0.078 0.000 1.248 133 W CB -0.556 28.871 29.460 -0.055 0.000 1.117 133 W HN 0.108 nan 8.180 nan 0.000 0.568 134 V N 0.273 120.304 119.914 0.195 0.000 2.951 134 V HA -0.179 3.940 4.120 -0.001 0.000 0.255 134 V C 2.049 178.229 176.094 0.143 0.000 1.088 134 V CA 0.879 63.290 62.300 0.184 0.000 1.109 134 V CB -0.725 31.165 31.823 0.112 0.000 0.724 134 V HN 0.165 nan 8.190 nan 0.000 0.471 135 L N 1.058 122.307 121.223 0.044 0.000 2.081 135 L HA -0.243 4.096 4.340 -0.001 0.000 0.212 135 L C 2.735 179.494 176.870 -0.186 0.000 1.080 135 L CA 2.226 56.989 54.840 -0.129 0.000 0.754 135 L CB -0.606 41.210 42.059 -0.406 0.000 0.893 135 L HN 0.593 nan 8.230 nan 0.000 0.433 136 E N -1.205 118.823 120.200 -0.287 0.000 2.338 136 E HA -0.219 4.130 4.350 -0.001 0.000 0.197 136 E C 1.325 177.749 176.600 -0.293 0.000 1.007 136 E CA 1.001 57.196 56.400 -0.341 0.000 0.849 136 E CB -0.206 29.224 29.700 -0.451 0.000 0.774 136 E HN 0.609 nan 8.360 nan 0.000 0.506 137 H N 0.281 119.329 119.070 -0.037 0.000 2.551 137 H HA 0.286 4.841 4.556 -0.001 0.000 0.271 137 H C 0.469 175.799 175.328 0.003 0.000 0.984 137 H CA -0.055 55.983 56.048 -0.018 0.000 1.164 137 H CB 0.305 30.074 29.762 0.012 0.000 1.437 137 H HN 0.117 nan 8.280 nan 0.000 0.550 138 L N 1.405 122.674 121.223 0.078 0.000 2.380 138 L HA 0.049 4.388 4.340 -0.001 0.000 0.273 138 L C 1.007 177.857 176.870 -0.034 0.000 1.138 138 L CA -0.150 54.710 54.840 0.033 0.000 0.832 138 L CB 0.978 43.035 42.059 -0.003 0.000 1.124 138 L HN -0.007 nan 8.230 nan 0.000 0.454 139 D N 1.175 121.522 120.400 -0.088 0.000 2.271 139 D HA 0.012 4.651 4.640 -0.001 0.000 0.206 139 D C 0.429 176.639 176.300 -0.150 0.000 0.967 139 D CA 0.820 54.741 54.000 -0.131 0.000 0.867 139 D CB 0.732 41.414 40.800 -0.197 0.000 0.960 139 D HN 0.588 nan 8.370 nan 0.000 0.509 140 E N -0.096 120.001 120.200 -0.173 0.000 2.375 140 E HA 0.355 4.704 4.350 -0.001 0.000 0.280 140 E C -1.996 174.541 176.600 -0.104 0.000 0.972 140 E CA -0.762 55.562 56.400 -0.126 0.000 0.782 140 E CB 1.779 31.405 29.700 -0.124 0.000 1.229 140 E HN -0.149 nan 8.360 nan 0.000 0.439 141 L N 4.489 125.642 121.223 -0.117 0.000 2.316 141 L HA 0.514 4.853 4.340 -0.001 0.000 0.280 141 L C -1.584 175.166 176.870 -0.200 0.000 1.006 141 L CA -0.399 54.334 54.840 -0.178 0.000 0.836 141 L CB 0.916 42.867 42.059 -0.180 0.000 1.221 141 L HN 0.692 nan 8.230 nan 0.000 0.418 142 C N 6.223 125.313 119.300 -0.351 0.000 2.265 142 C HA 0.505 4.965 4.460 -0.001 0.000 0.332 142 C C 0.469 175.321 174.990 -0.230 0.000 1.248 142 C CA -0.976 57.808 59.018 -0.390 0.000 1.727 142 C CB -0.638 26.583 27.740 -0.864 0.000 2.348 142 C HN 0.622 nan 8.230 nan 0.000 0.519 143 I N 3.944 124.447 120.570 -0.113 0.000 2.312 143 I HA 0.251 4.420 4.170 -0.001 0.000 0.291 143 I C -0.126 175.993 176.117 0.004 0.000 1.031 143 I CA 0.009 61.287 61.300 -0.037 0.000 1.293 143 I CB 0.745 38.723 38.000 -0.037 0.000 1.403 143 I HN 0.338 nan 8.210 nan 0.000 0.484 144 V N 5.431 125.384 119.914 0.066 0.000 2.407 144 V HA 0.422 4.542 4.120 -0.001 0.000 0.278 144 V C 0.230 176.350 176.094 0.044 0.000 1.037 144 V CA -0.169 62.178 62.300 0.077 0.000 0.900 144 V CB 1.283 33.191 31.823 0.142 0.000 0.983 144 V HN 0.796 nan 8.190 nan 0.000 0.459 145 T N 3.208 117.773 114.554 0.019 0.000 2.896 145 T HA 0.718 5.067 4.350 -0.001 0.000 0.297 145 T C -0.322 174.380 174.700 0.003 0.000 1.108 145 T CA -0.108 61.998 62.100 0.010 0.000 1.004 145 T CB 2.011 70.878 68.868 -0.001 0.000 1.159 145 T HN 0.913 nan 8.240 nan 0.000 0.499 146 T N 1.028 115.585 114.554 0.005 0.000 2.942 146 T HA 0.693 5.042 4.350 -0.001 0.000 0.289 146 T C -2.838 171.861 174.700 -0.003 0.000 1.044 146 T CA -2.188 59.913 62.100 0.001 0.000 1.023 146 T CB 1.416 70.289 68.868 0.008 0.000 1.123 146 T HN 0.316 nan 8.240 nan 0.000 0.512 147 P HA 0.269 nan 4.420 nan 0.000 0.230 147 P C -0.651 176.648 177.300 -0.002 0.000 1.791 147 P CA -0.173 62.923 63.100 -0.006 0.000 1.020 147 P CB -0.586 31.109 31.700 -0.008 0.000 1.977 148 S N 0.565 116.266 115.700 0.000 0.000 2.546 148 S HA 0.353 4.822 4.470 -0.001 0.000 0.274 148 S C 0.616 175.218 174.600 0.002 0.000 1.121 148 S CA -0.719 57.483 58.200 0.003 0.000 0.887 148 S CB 1.082 64.287 63.200 0.007 0.000 1.094 148 S HN -0.095 nan 8.310 nan 0.000 0.474 149 L N 2.283 123.507 121.223 0.002 0.000 2.042 149 L HA -0.112 4.227 4.340 -0.001 0.000 0.210 149 L C 3.057 179.929 176.870 0.004 0.000 1.076 149 L CA 2.127 56.968 54.840 0.001 0.000 0.749 149 L CB -0.964 41.096 42.059 0.001 0.000 0.893 149 L HN 0.927 nan 8.230 nan 0.000 0.432 150 Q N -1.679 118.125 119.800 0.007 0.000 2.119 150 Q HA -0.159 4.180 4.340 -0.001 0.000 0.201 150 Q C 2.280 178.287 176.000 0.011 0.000 0.972 150 Q CA 1.821 57.630 55.803 0.010 0.000 0.847 150 Q CB -0.986 27.759 28.738 0.013 0.000 0.903 150 Q HN 0.461 nan 8.270 nan 0.000 0.433 151 S N 1.029 116.735 115.700 0.011 0.000 2.355 151 S HA -0.031 4.438 4.470 -0.001 0.000 0.222 151 S C 2.131 176.735 174.600 0.007 0.000 1.031 151 S CA 0.641 58.848 58.200 0.012 0.000 0.993 151 S CB -0.233 62.975 63.200 0.013 0.000 0.859 151 S HN 0.421 nan 8.310 nan 0.000 0.453 152 L N 1.003 122.227 121.223 0.002 0.000 2.131 152 L HA -0.042 4.297 4.340 -0.001 0.000 0.210 152 L C 3.017 179.884 176.870 -0.004 0.000 1.092 152 L CA 1.301 56.139 54.840 -0.004 0.000 0.759 152 L CB -0.559 41.497 42.059 -0.006 0.000 0.903 152 L HN 0.347 nan 8.230 nan 0.000 0.435 153 R N 0.094 120.593 120.500 -0.001 0.000 2.073 153 R HA -0.110 4.229 4.340 -0.001 0.000 0.229 153 R C 2.483 178.782 176.300 -0.001 0.000 1.120 153 R CA 0.899 56.998 56.100 -0.002 0.000 0.967 153 R CB -0.035 30.265 30.300 0.000 0.000 0.862 153 R HN 0.181 nan 8.270 nan 0.000 0.436 154 R N 0.423 120.925 120.500 0.005 0.000 2.096 154 R HA -0.058 4.281 4.340 -0.001 0.000 0.235 154 R C 2.060 178.363 176.300 0.004 0.000 1.127 154 R CA 1.478 57.583 56.100 0.009 0.000 0.968 154 R CB -0.676 29.635 30.300 0.019 0.000 0.861 154 R HN 0.307 nan 8.270 nan 0.000 0.440 155 A N -0.076 122.745 122.820 0.001 0.000 1.902 155 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 155 A C 2.366 179.942 177.584 -0.014 0.000 1.181 155 A CA 1.876 53.910 52.037 -0.005 0.000 0.623 155 A CB -0.980 18.015 19.000 -0.008 0.000 0.818 155 A HN 0.445 nan 8.150 nan 0.000 0.443 156 G N -0.998 107.793 108.800 -0.015 0.000 2.418 156 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.217 156 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.217 156 G C 1.598 176.481 174.900 -0.028 0.000 1.158 156 G CA 0.973 46.060 45.100 -0.022 0.000 0.771 156 G HN 0.624 nan 8.290 nan 0.000 0.545 157 Q N -0.734 119.052 119.800 -0.022 0.000 2.124 157 Q HA -0.037 4.302 4.340 -0.001 0.000 0.202 157 Q C 2.440 178.418 176.000 -0.037 0.000 0.977 157 Q CA 0.990 56.776 55.803 -0.027 0.000 0.850 157 Q CB -0.213 28.516 28.738 -0.014 0.000 0.901 157 Q HN 0.421 nan 8.270 nan 0.000 0.429 158 L N 0.225 121.434 121.223 -0.024 0.000 2.109 158 L HA -0.101 4.238 4.340 -0.001 0.000 0.207 158 L C 1.801 178.642 176.870 -0.047 0.000 1.086 158 L CA 1.506 56.333 54.840 -0.023 0.000 0.760 158 L CB -0.292 41.768 42.059 0.001 0.000 0.910 158 L HN 0.199 nan 8.230 nan 0.000 0.437 159 L N -0.583 120.613 121.223 -0.044 0.000 2.093 159 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 159 L C 2.584 179.406 176.870 -0.081 0.000 1.085 159 L CA 1.443 56.252 54.840 -0.051 0.000 0.755 159 L CB -0.450 41.586 42.059 -0.039 0.000 0.904 159 L HN 0.309 nan 8.230 nan 0.000 0.435 160 K N 0.440 120.790 120.400 -0.084 0.000 2.026 160 K HA -0.230 4.089 4.320 -0.001 0.000 0.208 160 K C 2.120 178.619 176.600 -0.169 0.000 1.048 160 K CA 1.279 57.505 56.287 -0.102 0.000 0.929 160 K CB -0.159 32.293 32.500 -0.079 0.000 0.713 160 K HN 0.040 nan 8.250 nan 0.000 0.439 161 L N 1.143 122.246 121.223 -0.200 0.000 2.081 161 L HA -0.241 4.098 4.340 -0.001 0.000 0.212 161 L C 2.041 178.501 176.870 -0.683 0.000 1.080 161 L CA 1.709 56.333 54.840 -0.359 0.000 0.754 161 L CB -0.580 41.315 42.059 -0.274 0.000 0.893 161 L HN 0.376 nan 8.230 nan 0.000 0.433 162 C N -0.593 118.440 119.300 -0.444 0.000 2.425 162 C HA -0.134 4.325 4.460 -0.001 0.000 0.277 162 C C 2.677 177.529 174.990 -0.230 0.000 1.280 162 C CA 0.496 59.324 59.018 -0.317 0.000 1.744 162 C CB -0.943 26.810 27.740 0.021 0.000 1.989 162 C HN 0.473 nan 8.230 nan 0.000 0.491 163 K N 0.811 121.099 120.400 -0.186 0.000 2.113 163 K HA -0.169 4.150 4.320 -0.001 0.000 0.208 163 K C 1.479 177.990 176.600 -0.150 0.000 1.047 163 K CA 1.462 57.677 56.287 -0.120 0.000 0.928 163 K CB -0.353 32.086 32.500 -0.103 0.000 0.716 163 K HN 0.439 nan 8.250 nan 0.000 0.446 164 E N -0.228 119.800 120.200 -0.286 0.000 2.512 164 E HA 0.072 4.421 4.350 -0.001 0.000 0.195 164 E C -0.219 176.264 176.600 -0.194 0.000 1.083 164 E CA 0.095 56.347 56.400 -0.246 0.000 0.873 164 E CB -0.308 29.222 29.700 -0.283 0.000 0.897 164 E HN 0.157 nan 8.360 nan 0.000 0.514 165 F N 0.917 120.836 119.950 -0.052 0.000 2.412 165 F HA 0.063 4.589 4.527 -0.001 0.000 0.348 165 F C 1.745 177.505 175.800 -0.067 0.000 1.102 165 F CA -0.762 57.199 58.000 -0.065 0.000 1.196 165 F CB 0.996 39.953 39.000 -0.072 0.000 1.144 165 F HN -0.068 nan 8.300 nan 0.000 0.541 166 E N 1.866 122.161 120.200 0.157 0.000 2.097 166 E HA -0.227 4.122 4.350 -0.001 0.000 0.196 166 E C 0.596 177.204 176.600 0.012 0.000 1.000 166 E CA 1.357 57.778 56.400 0.036 0.000 0.804 166 E CB -0.062 29.625 29.700 -0.020 0.000 0.740 166 E HN 0.430 nan 8.360 nan 0.000 0.454 167 K N 1.516 121.918 120.400 0.003 0.000 2.449 167 K HA 0.275 4.594 4.320 -0.001 0.000 0.257 167 K C -2.724 173.876 176.600 0.000 0.000 0.989 167 K CA -1.924 54.346 56.287 -0.029 0.000 0.916 167 K CB 1.431 33.877 32.500 -0.090 0.000 1.136 167 K HN -0.245 nan 8.250 nan 0.000 0.439 168 P HA 0.155 nan 4.420 nan 0.000 0.275 168 P C -0.683 176.619 177.300 0.003 0.000 1.228 168 P CA -0.256 62.867 63.100 0.038 0.000 0.786 168 P CB 0.736 32.448 31.700 0.021 0.000 0.927 169 I N 1.840 122.417 120.570 0.010 0.000 2.339 169 I HA 0.078 4.247 4.170 -0.001 0.000 0.290 169 I C 1.274 177.382 176.117 -0.015 0.000 0.994 169 I CA -0.126 61.162 61.300 -0.020 0.000 1.191 169 I CB 1.728 39.702 38.000 -0.044 0.000 1.343 169 I HN 0.419 nan 8.210 nan 0.000 0.458 170 S N 5.634 121.323 115.700 -0.020 0.000 2.503 170 S HA 0.139 4.608 4.470 -0.001 0.000 0.217 170 S C 1.169 175.759 174.600 -0.017 0.000 0.999 170 S CA 0.010 58.201 58.200 -0.015 0.000 0.914 170 S CB 0.159 63.352 63.200 -0.012 0.000 0.782 170 S HN 0.517 nan 8.310 nan 0.000 0.520 171 R N 1.802 122.287 120.500 -0.025 0.000 3.570 171 R HA 0.460 4.799 4.340 -0.001 0.000 0.233 171 R C -1.070 175.209 176.300 -0.035 0.000 1.492 171 R CA -0.206 55.880 56.100 -0.023 0.000 1.504 171 R CB -0.529 29.755 30.300 -0.027 0.000 1.314 171 R HN 0.511 nan 8.270 nan 0.000 0.687 172 I N 1.597 122.147 120.570 -0.033 0.000 2.354 172 I HA 0.242 4.412 4.170 -0.001 0.000 0.292 172 I C 0.331 176.422 176.117 -0.043 0.000 0.989 172 I CA -0.357 60.914 61.300 -0.048 0.000 1.188 172 I CB 1.668 39.644 38.000 -0.041 0.000 1.342 172 I HN 0.050 nan 8.210 nan 0.000 0.457 173 E N 6.287 126.452 120.200 -0.058 0.000 2.187 173 E HA 0.433 4.782 4.350 -0.001 0.000 0.268 173 E C -0.973 175.576 176.600 -0.085 0.000 0.896 173 E CA -0.919 55.445 56.400 -0.060 0.000 0.766 173 E CB 2.763 32.442 29.700 -0.036 0.000 1.142 173 E HN 0.335 nan 8.360 nan 0.000 0.408 174 I N 4.257 124.776 120.570 -0.085 0.000 2.312 174 I HA 0.192 4.361 4.170 -0.001 0.000 0.291 174 I C -0.067 175.978 176.117 -0.120 0.000 1.031 174 I CA -0.541 60.708 61.300 -0.084 0.000 1.293 174 I CB 0.100 38.059 38.000 -0.067 0.000 1.403 174 I HN 0.359 nan 8.210 nan 0.000 0.484 175 I N 7.318 127.824 120.570 -0.107 0.000 2.312 175 I HA 0.199 4.368 4.170 -0.001 0.000 0.290 175 I C -0.021 176.046 176.117 -0.084 0.000 1.008 175 I CA -1.013 60.202 61.300 -0.142 0.000 1.226 175 I CB 1.144 39.086 38.000 -0.097 0.000 1.371 175 I HN 0.304 nan 8.210 nan 0.000 0.468 176 L N 7.618 128.780 121.223 -0.101 0.000 2.295 176 L HA 0.342 4.682 4.340 -0.001 0.000 0.288 176 L C 0.023 176.862 176.870 -0.052 0.000 1.079 176 L CA 0.285 55.087 54.840 -0.063 0.000 0.830 176 L CB -0.042 41.980 42.059 -0.063 0.000 1.200 176 L HN 0.520 nan 8.230 nan 0.000 0.438 177 N N 3.696 122.382 118.700 -0.023 0.000 2.508 177 N HA 0.373 5.112 4.740 -0.001 0.000 0.285 177 N C -0.235 175.271 175.510 -0.007 0.000 1.144 177 N CA -0.170 52.875 53.050 -0.009 0.000 0.978 177 N CB 0.737 39.228 38.487 0.008 0.000 1.180 177 N HN 0.499 nan 8.380 nan 0.000 0.484 178 R N 0.685 121.183 120.500 -0.004 0.000 3.422 178 R HA -0.207 4.132 4.340 -0.001 0.000 0.267 178 R C 0.611 176.907 176.300 -0.006 0.000 1.074 178 R CA 0.598 56.698 56.100 -0.001 0.000 0.718 178 R CB -2.148 28.154 30.300 0.004 0.000 1.157 178 R HN 0.596 nan 8.270 nan 0.000 0.440 179 A N 1.038 123.850 122.820 -0.014 0.000 2.019 179 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 179 A C 1.515 179.091 177.584 -0.014 0.000 1.164 179 A CA 1.668 53.694 52.037 -0.020 0.000 0.644 179 A CB -0.138 18.843 19.000 -0.031 0.000 0.805 179 A HN 0.562 nan 8.150 nan 0.000 0.449 180 D N -1.029 119.366 120.400 -0.009 0.000 2.325 180 D HA -0.028 4.612 4.640 -0.001 0.000 0.225 180 D C 1.270 177.568 176.300 -0.003 0.000 1.096 180 D CA 1.067 55.063 54.000 -0.006 0.000 0.844 180 D CB -0.816 39.982 40.800 -0.003 0.000 0.925 180 D HN 0.451 nan 8.370 nan 0.000 0.513 181 T N -3.039 111.514 114.554 -0.003 0.000 3.040 181 T HA 0.007 4.356 4.350 -0.001 0.000 0.252 181 T C 0.645 175.345 174.700 -0.000 0.000 1.064 181 T CA -0.187 61.913 62.100 -0.000 0.000 1.110 181 T CB -0.089 68.781 68.868 0.002 0.000 0.921 181 T HN 0.053 nan 8.240 nan 0.000 0.480 182 N N 1.052 119.750 118.700 -0.002 0.000 2.617 182 N HA 0.306 5.045 4.740 -0.001 0.000 0.263 182 N C 0.488 175.996 175.510 -0.004 0.000 1.074 182 N CA -0.208 52.841 53.050 -0.002 0.000 0.841 182 N CB 1.540 40.026 38.487 -0.002 0.000 1.221 182 N HN 0.117 nan 8.380 nan 0.000 0.529 183 S N 2.637 118.335 115.700 -0.004 0.000 2.400 183 S HA -0.106 4.363 4.470 -0.001 0.000 0.232 183 S C 1.662 176.258 174.600 -0.005 0.000 1.025 183 S CA 0.620 58.817 58.200 -0.005 0.000 0.993 183 S CB 0.001 63.198 63.200 -0.004 0.000 0.808 183 S HN 0.521 nan 8.310 nan 0.000 0.478 184 R N 1.054 121.551 120.500 -0.004 0.000 2.261 184 R HA 0.029 4.368 4.340 -0.001 0.000 0.236 184 R C 0.456 176.753 176.300 -0.005 0.000 1.141 184 R CA 0.687 56.785 56.100 -0.004 0.000 1.001 184 R CB -0.619 29.679 30.300 -0.003 0.000 0.866 184 R HN 0.458 nan 8.270 nan 0.000 0.468 185 I N 1.961 122.527 120.570 -0.006 0.000 2.355 185 I HA 0.112 4.281 4.170 -0.001 0.000 0.288 185 I C 0.657 176.768 176.117 -0.010 0.000 0.999 185 I CA -0.609 60.686 61.300 -0.008 0.000 1.163 185 I CB 1.214 39.209 38.000 -0.008 0.000 1.316 185 I HN -0.115 nan 8.210 nan 0.000 0.454 186 T N 1.386 115.934 114.554 -0.011 0.000 2.860 186 T HA 0.102 4.451 4.350 -0.001 0.000 0.299 186 T C 1.415 176.105 174.700 -0.016 0.000 1.045 186 T CA -0.132 61.960 62.100 -0.013 0.000 1.071 186 T CB 1.344 70.205 68.868 -0.012 0.000 0.985 186 T HN 0.704 nan 8.240 nan 0.000 0.537 187 S N 0.977 116.666 115.700 -0.019 0.000 2.383 187 S HA -0.176 4.293 4.470 -0.001 0.000 0.229 187 S C 1.373 175.959 174.600 -0.023 0.000 1.030 187 S CA 1.214 59.400 58.200 -0.023 0.000 1.002 187 S CB -0.680 62.504 63.200 -0.027 0.000 0.829 187 S HN 0.777 nan 8.310 nan 0.000 0.467 188 D N 1.467 121.856 120.400 -0.020 0.000 2.117 188 D HA -0.092 4.547 4.640 -0.001 0.000 0.197 188 D C 2.009 178.299 176.300 -0.017 0.000 0.987 188 D CA 1.323 55.312 54.000 -0.018 0.000 0.829 188 D CB -0.424 40.366 40.800 -0.016 0.000 0.961 188 D HN 0.661 nan 8.370 nan 0.000 0.460 189 E N 0.229 120.420 120.200 -0.015 0.000 2.106 189 E HA -0.103 4.246 4.350 -0.001 0.000 0.192 189 E C 2.354 178.944 176.600 -0.016 0.000 0.984 189 E CA 0.262 56.653 56.400 -0.014 0.000 0.806 189 E CB 0.012 29.705 29.700 -0.012 0.000 0.750 189 E HN 0.245 nan 8.360 nan 0.000 0.458 190 I N 1.188 121.747 120.570 -0.017 0.000 2.163 190 I HA -0.301 3.868 4.170 -0.001 0.000 0.243 190 I C 2.228 178.332 176.117 -0.022 0.000 1.085 190 I CA 1.481 62.769 61.300 -0.019 0.000 1.347 190 I CB -0.264 37.723 38.000 -0.022 0.000 1.044 190 I HN 0.149 nan 8.210 nan 0.000 0.408 191 E N 0.612 120.798 120.200 -0.024 0.000 2.106 191 E HA -0.200 4.149 4.350 -0.001 0.000 0.192 191 E C 2.165 178.752 176.600 -0.022 0.000 0.984 191 E CA 0.919 57.304 56.400 -0.025 0.000 0.806 191 E CB 0.014 29.698 29.700 -0.027 0.000 0.750 191 E HN 0.451 nan 8.360 nan 0.000 0.458 192 K N 0.448 120.836 120.400 -0.019 0.000 2.057 192 K HA -0.082 4.237 4.320 -0.001 0.000 0.206 192 K C 2.181 178.770 176.600 -0.017 0.000 1.050 192 K CA 0.913 57.189 56.287 -0.017 0.000 0.935 192 K CB -0.019 32.472 32.500 -0.015 0.000 0.715 192 K HN -0.039 nan 8.250 nan 0.000 0.439 193 V N 1.762 121.666 119.914 -0.017 0.000 2.343 193 V HA -0.227 3.892 4.120 -0.001 0.000 0.247 193 V C 2.133 178.216 176.094 -0.018 0.000 1.051 193 V CA 1.357 63.648 62.300 -0.016 0.000 1.036 193 V CB -0.314 31.501 31.823 -0.014 0.000 0.654 193 V HN 0.274 nan 8.190 nan 0.000 0.451 194 I N 0.105 120.663 120.570 -0.020 0.000 2.406 194 I HA 0.074 4.243 4.170 -0.001 0.000 0.249 194 I C 2.110 178.212 176.117 -0.024 0.000 1.122 194 I CA 1.603 62.890 61.300 -0.022 0.000 1.431 194 I CB -1.422 36.563 38.000 -0.025 0.000 1.087 194 I HN 0.514 nan 8.210 nan 0.000 0.424 195 G N 1.062 109.848 108.800 -0.023 0.000 2.157 195 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.248 195 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.248 195 G C 0.377 175.262 174.900 -0.025 0.000 0.979 195 G CA -0.028 45.058 45.100 -0.023 0.000 0.650 195 G HN 0.255 nan 8.290 nan 0.000 0.529 196 R N -0.017 120.467 120.500 -0.027 0.000 2.854 196 R HA 0.609 4.948 4.340 -0.001 0.000 0.271 196 R C -2.650 173.631 176.300 -0.033 0.000 0.994 196 R CA -2.039 54.043 56.100 -0.030 0.000 0.945 196 R CB 1.484 31.764 30.300 -0.034 0.000 1.194 196 R HN 0.149 nan 8.270 nan 0.000 0.476 197 P HA 0.288 nan 4.420 nan 0.000 0.274 197 P C -0.140 177.128 177.300 -0.053 0.000 1.237 197 P CA -0.323 62.753 63.100 -0.040 0.000 0.793 197 P CB 0.786 32.464 31.700 -0.038 0.000 0.977 198 I N 1.579 122.113 120.570 -0.059 0.000 2.396 198 I HA 0.006 4.175 4.170 -0.001 0.000 0.289 198 I C 1.458 177.514 176.117 -0.101 0.000 1.056 198 I CA 0.277 61.529 61.300 -0.079 0.000 1.365 198 I CB 0.418 38.373 38.000 -0.075 0.000 1.407 198 I HN 0.303 nan 8.210 nan 0.000 0.509 199 S N 4.179 119.800 115.700 -0.132 0.000 2.439 199 S HA 0.085 4.554 4.470 -0.001 0.000 0.224 199 S C 0.456 174.904 174.600 -0.253 0.000 1.029 199 S CA 0.637 58.740 58.200 -0.161 0.000 0.946 199 S CB 0.063 63.172 63.200 -0.152 0.000 0.797 199 S HN 0.472 nan 8.310 nan 0.000 0.504 200 K N 0.829 121.044 120.400 -0.308 0.000 2.523 200 K HA 0.469 4.788 4.320 -0.001 0.000 0.257 200 K C -1.541 174.893 176.600 -0.277 0.000 0.932 200 K CA -0.284 55.756 56.287 -0.412 0.000 0.812 200 K CB 1.503 33.492 32.500 -0.851 0.000 1.326 200 K HN -0.084 nan 8.250 nan 0.000 0.433 201 R N 3.270 123.646 120.500 -0.207 0.000 2.360 201 R HA 0.562 4.902 4.340 -0.001 0.000 0.318 201 R C -0.614 175.631 176.300 -0.093 0.000 0.950 201 R CA -0.518 55.508 56.100 -0.124 0.000 0.837 201 R CB 1.084 31.333 30.300 -0.085 0.000 1.165 201 R HN 0.478 nan 8.270 nan 0.000 0.458 202 I N 5.329 125.860 120.570 -0.066 0.000 2.410 202 I HA 0.334 4.503 4.170 -0.001 0.000 0.286 202 I C -2.079 174.033 176.117 -0.008 0.000 1.009 202 I CA -2.536 58.751 61.300 -0.022 0.000 1.111 202 I CB 2.184 40.183 38.000 -0.001 0.000 1.262 202 I HN 0.305 nan 8.210 nan 0.000 0.443 203 P HA 0.003 nan 4.420 nan 0.000 0.272 203 P C -1.007 176.299 177.300 0.009 0.000 1.223 203 P CA -0.313 62.789 63.100 0.005 0.000 0.784 203 P CB 0.714 32.420 31.700 0.010 0.000 0.923 204 Q N 1.264 121.069 119.800 0.008 0.000 2.314 204 Q HA 0.209 4.549 4.340 -0.001 0.000 0.258 204 Q C -0.753 175.255 176.000 0.013 0.000 0.954 204 Q CA 0.170 55.979 55.803 0.011 0.000 0.890 204 Q CB 0.358 29.102 28.738 0.010 0.000 1.210 204 Q HN 0.277 nan 8.270 nan 0.000 0.410 205 D N 3.137 123.547 120.400 0.016 0.000 2.411 205 D HA 0.091 4.730 4.640 -0.001 0.000 0.239 205 D C -0.331 175.980 176.300 0.020 0.000 1.307 205 D CA -0.173 53.837 54.000 0.017 0.000 0.930 205 D CB 1.094 41.904 40.800 0.017 0.000 1.395 205 D HN 0.753 nan 8.370 nan 0.000 0.536 206 E N 1.203 121.414 120.200 0.019 0.000 2.107 206 E HA -0.101 4.248 4.350 -0.001 0.000 0.191 206 E C 1.012 177.624 176.600 0.020 0.000 0.982 206 E CA 1.183 57.596 56.400 0.022 0.000 0.809 206 E CB 0.359 30.071 29.700 0.020 0.000 0.756 206 E HN 0.369 nan 8.360 nan 0.000 0.459 207 D N 0.521 120.930 120.400 0.015 0.000 2.087 207 D HA -0.098 4.541 4.640 -0.001 0.000 0.192 207 D C 0.780 177.087 176.300 0.012 0.000 0.993 207 D CA 1.316 55.323 54.000 0.012 0.000 0.828 207 D CB -0.742 40.063 40.800 0.009 0.000 0.968 207 D HN 0.260 nan 8.370 nan 0.000 0.448 211 E N 0.683 120.884 120.200 0.002 0.000 2.085 211 E HA -0.185 4.164 4.350 -0.001 0.000 0.194 211 E C 1.633 178.225 176.600 -0.014 0.000 0.994 211 E CA 1.526 57.922 56.400 -0.007 0.000 0.801 211 E CB -0.071 29.625 29.700 -0.006 0.000 0.743 211 E HN 0.271 nan 8.360 nan 0.000 0.453 212 S N 0.646 116.341 115.700 -0.007 0.000 2.353 212 S HA -0.161 4.308 4.470 -0.001 0.000 0.222 212 S C 2.022 176.607 174.600 -0.025 0.000 1.035 212 S CA 1.040 59.231 58.200 -0.015 0.000 1.025 212 S CB -0.194 63.015 63.200 0.016 0.000 0.902 212 S HN 0.141 nan 8.310 nan 0.000 0.440 213 L N 0.979 122.190 121.223 -0.020 0.000 2.083 213 L HA -0.022 4.317 4.340 -0.001 0.000 0.209 213 L C 2.459 179.294 176.870 -0.058 0.000 1.083 213 L CA 1.051 55.852 54.840 -0.064 0.000 0.752 213 L CB -0.431 41.584 42.059 -0.074 0.000 0.899 213 L HN 0.340 nan 8.230 nan 0.000 0.433 214 L N -0.900 120.301 121.223 -0.037 0.000 2.141 214 L HA -0.164 4.175 4.340 -0.001 0.000 0.209 214 L C 2.511 179.361 176.870 -0.033 0.000 1.094 214 L CA 1.481 56.301 54.840 -0.032 0.000 0.763 214 L CB -0.424 41.622 42.059 -0.022 0.000 0.908 214 L HN 0.401 nan 8.230 nan 0.000 0.437 215 S N -1.221 114.458 115.700 -0.034 0.000 2.548 215 S HA 0.170 4.639 4.470 -0.001 0.000 0.215 215 S C 1.411 175.987 174.600 -0.040 0.000 0.976 215 S CA 0.281 58.462 58.200 -0.033 0.000 0.908 215 S CB 0.494 63.675 63.200 -0.031 0.000 0.781 215 S HN 0.468 nan 8.310 nan 0.000 0.519 216 G N 0.899 109.669 108.800 -0.050 0.000 2.225 216 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.264 216 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.264 216 G C -0.372 174.491 174.900 -0.061 0.000 1.060 216 G CA 0.158 45.225 45.100 -0.055 0.000 0.833 216 G HN 0.636 nan 8.290 nan 0.000 0.498 217 Q N -0.813 118.939 119.800 -0.080 0.000 2.456 217 Q HA 0.649 4.988 4.340 -0.001 0.000 0.283 217 Q C 0.199 176.093 176.000 -0.178 0.000 1.084 217 Q CA -0.416 55.308 55.803 -0.131 0.000 0.801 217 Q CB 1.749 30.407 28.738 -0.133 0.000 1.434 217 Q HN 0.503 nan 8.270 nan 0.000 0.419 218 S N -0.079 115.413 115.700 -0.347 0.000 2.558 218 S HA -0.024 4.445 4.470 -0.001 0.000 0.288 218 S C 0.950 175.362 174.600 -0.313 0.000 1.318 218 S CA -0.160 57.783 58.200 -0.428 0.000 1.056 218 S CB 0.914 63.492 63.200 -1.036 0.000 0.853 218 S HN 0.575 nan 8.310 nan 0.000 0.505 219 V N 6.542 126.357 119.914 -0.165 0.000 2.720 219 V HA -0.079 4.040 4.120 -0.001 0.000 0.256 219 V C 1.853 177.895 176.094 -0.087 0.000 1.082 219 V CA 1.824 64.071 62.300 -0.089 0.000 1.101 219 V CB -0.660 31.147 31.823 -0.027 0.000 0.693 219 V HN 0.882 nan 8.190 nan 0.000 0.479 220 L N -0.715 120.437 121.223 -0.118 0.000 2.265 220 L HA -0.125 4.214 4.340 -0.001 0.000 0.215 220 L C 2.565 179.421 176.870 -0.023 0.000 1.117 220 L CA 1.482 56.313 54.840 -0.014 0.000 0.782 220 L CB -0.825 41.322 42.059 0.146 0.000 0.914 220 L HN 0.345 nan 8.230 nan 0.000 0.441 221 K N 0.135 120.439 120.400 -0.161 0.000 2.044 221 K HA -0.012 4.307 4.320 -0.001 0.000 0.204 221 K C 2.049 178.617 176.600 -0.053 0.000 1.045 221 K CA 0.957 57.188 56.287 -0.093 0.000 0.951 221 K CB -0.082 32.310 32.500 -0.181 0.000 0.738 221 K HN 0.150 nan 8.250 nan 0.000 0.443 222 V N 0.649 120.519 119.914 -0.075 0.000 2.667 222 V HA -0.039 4.080 4.120 -0.001 0.000 0.252 222 V C 1.169 177.250 176.094 -0.022 0.000 1.065 222 V CA 1.303 63.578 62.300 -0.042 0.000 1.083 222 V CB -0.467 31.328 31.823 -0.046 0.000 0.692 222 V HN 0.276 nan 8.190 nan 0.000 0.468 223 A N -0.290 122.519 122.820 -0.019 0.000 3.370 223 A HA 0.626 4.945 4.320 -0.001 0.000 0.295 223 A C -1.893 175.697 177.584 0.009 0.000 1.030 223 A CA -0.710 51.326 52.037 -0.002 0.000 0.883 223 A CB 0.453 19.452 19.000 -0.001 0.000 1.191 223 A HN 0.298 nan 8.150 nan 0.000 0.507 224 P HA -0.079 nan 4.420 nan 0.000 0.223 224 P C 1.098 178.417 177.300 0.031 0.000 1.151 224 P CA 1.123 64.241 63.100 0.031 0.000 0.787 224 P CB 0.338 32.058 31.700 0.034 0.000 0.788 225 K N -0.637 119.777 120.400 0.024 0.000 2.374 225 K HA 0.146 4.465 4.320 -0.001 0.000 0.196 225 K C 0.737 177.351 176.600 0.023 0.000 1.023 225 K CA 0.119 56.420 56.287 0.023 0.000 1.103 225 K CB -0.075 32.436 32.500 0.019 0.000 0.848 225 K HN 0.079 nan 8.250 nan 0.000 0.528 226 S N 1.149 116.863 115.700 0.023 0.000 2.562 226 S HA 0.009 4.478 4.470 -0.001 0.000 0.281 226 S C 1.241 175.860 174.600 0.031 0.000 1.333 226 S CA -0.271 57.943 58.200 0.023 0.000 1.052 226 S CB 0.960 64.172 63.200 0.021 0.000 0.884 226 S HN 0.077 nan 8.310 nan 0.000 0.506 227 Q N 3.194 123.011 119.800 0.028 0.000 2.181 227 Q HA -0.089 4.250 4.340 -0.001 0.000 0.205 227 Q C 1.907 177.932 176.000 0.041 0.000 0.980 227 Q CA 1.280 57.102 55.803 0.033 0.000 0.862 227 Q CB -0.624 28.129 28.738 0.025 0.000 0.905 227 Q HN 0.849 nan 8.270 nan 0.000 0.429 228 L N 0.185 121.430 121.223 0.037 0.000 2.013 228 L HA -0.263 4.076 4.340 -0.001 0.000 0.212 228 L C 2.084 178.993 176.870 0.064 0.000 1.073 228 L CA 1.533 56.400 54.840 0.046 0.000 0.753 228 L CB -0.181 41.898 42.059 0.033 0.000 0.890 228 L HN 0.174 nan 8.230 nan 0.000 0.432 229 S N -0.684 115.050 115.700 0.056 0.000 2.377 229 S HA -0.121 4.348 4.470 -0.001 0.000 0.223 229 S C 1.772 176.421 174.600 0.082 0.000 1.030 229 S CA 0.835 59.075 58.200 0.066 0.000 0.970 229 S CB -0.048 63.181 63.200 0.049 0.000 0.830 229 S HN 0.368 nan 8.310 nan 0.000 0.473 230 K N 0.881 121.323 120.400 0.071 0.000 2.103 230 K HA -0.080 4.239 4.320 -0.001 0.000 0.207 230 K C 2.146 178.808 176.600 0.103 0.000 1.048 230 K CA 1.538 57.871 56.287 0.076 0.000 0.930 230 K CB -0.501 32.036 32.500 0.061 0.000 0.716 230 K HN 0.307 nan 8.250 nan 0.000 0.444 231 T N 1.711 116.330 114.554 0.107 0.000 2.812 231 T HA -0.033 4.316 4.350 -0.001 0.000 0.264 231 T C 1.961 176.799 174.700 0.229 0.000 1.042 231 T CA 0.910 63.090 62.100 0.134 0.000 1.140 231 T CB -0.091 68.832 68.868 0.092 0.000 0.870 231 T HN 0.136 nan 8.240 nan 0.000 0.445 232 I N 0.798 121.513 120.570 0.241 0.000 2.315 232 I HA -0.113 4.056 4.170 -0.001 0.000 0.248 232 I C 2.417 178.685 176.117 0.251 0.000 1.117 232 I CA 0.695 62.202 61.300 0.345 0.000 1.404 232 I CB -0.345 37.808 38.000 0.256 0.000 1.071 232 I HN 0.083 nan 8.210 nan 0.000 0.419 233 V N 0.887 120.893 119.914 0.153 0.000 2.343 233 V HA -0.336 3.784 4.120 -0.001 0.000 0.247 233 V C 2.146 178.302 176.094 0.103 0.000 1.051 233 V CA 2.406 64.754 62.300 0.080 0.000 1.036 233 V CB -0.569 31.289 31.823 0.058 0.000 0.654 233 V HN 0.448 nan 8.190 nan 0.000 0.451 234 D N -1.299 119.206 120.400 0.175 0.000 2.117 234 D HA -0.247 4.392 4.640 -0.001 0.000 0.197 234 D C 1.868 178.376 176.300 0.345 0.000 0.987 234 D CA 1.366 55.504 54.000 0.231 0.000 0.829 234 D CB -0.205 40.739 40.800 0.240 0.000 0.961 234 D HN 0.523 nan 8.370 nan 0.000 0.460 235 W N 1.670 123.057 121.300 0.146 0.000 2.335 235 W HA -0.115 4.545 4.660 -0.001 0.000 0.311 235 W C 2.067 178.703 176.519 0.196 0.000 1.213 235 W CA 2.218 59.671 57.345 0.179 0.000 1.274 235 W CB -1.056 28.511 29.460 0.177 0.000 1.148 235 W HN 0.050 nan 8.180 nan 0.000 0.498 236 A N 0.222 123.114 122.820 0.120 0.000 2.066 236 A HA -0.078 4.241 4.320 -0.001 0.000 0.218 236 A C 2.079 179.586 177.584 -0.128 0.000 1.157 236 A CA 1.354 53.265 52.037 -0.209 0.000 0.670 236 A CB -0.853 17.862 19.000 -0.475 0.000 0.804 236 A HN 0.377 nan 8.150 nan 0.000 0.453 237 L N -1.335 119.847 121.223 -0.068 0.000 2.418 237 L HA 0.053 4.393 4.340 -0.001 0.000 0.218 237 L C 0.756 177.455 176.870 -0.286 0.000 1.125 237 L CA 1.454 56.171 54.840 -0.205 0.000 0.835 237 L CB -0.444 41.448 42.059 -0.277 0.000 0.953 237 L HN 0.587 nan 8.230 nan 0.000 0.454 238 H N -1.289 117.855 119.070 0.124 0.000 2.567 238 H HA 0.478 5.034 4.556 -0.001 0.000 0.267 238 H C -0.539 174.897 175.328 0.179 0.000 1.148 238 H CA -0.192 55.939 56.048 0.137 0.000 1.031 238 H CB 0.866 30.709 29.762 0.134 0.000 1.691 238 H HN 0.107 nan 8.280 nan 0.000 0.588 239 L N 0.000 121.384 121.223 0.268 0.000 2.949 239 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 239 L CA 0.000 55.015 54.840 0.291 0.000 0.813 239 L CB 0.000 42.300 42.059 0.402 0.000 0.961 239 L HN 0.000 nan 8.230 nan 0.000 0.502