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 1nxu_1_B DATA FIRST_RESID 2 DATA SEQUENCE KVTFEQLKAA FNRVLISRGV DSETADACAE XFARTTESGV YSHGVNRFPR DATA SEQUENCE FIQQLENGDI IPDAQPKRIT SLGAIEQWDA QRSIGNLTAK KXXDRAIELA DATA SEQUENCE ADHGIGLVAL RNANHWXRGG SYGWQAAEKG YIGICWTNSI AVXPPWGAKE DATA SEQUENCE CRIGTNPLIV AIPSTPITXV DXSXSXFSYG XLEVNRLAGR QLPVDGGFDD DATA SEQUENCE EGNLTKEPGV IEKNRRILPX GYWKGSGXSI VLDXIATLLS DGASVAEVTQ DATA SEQUENCE DNSDEYGISQ IFIAIEVDKL IDGPTRDAKL QRIXDYVTSA ERADENQAIR DATA SEQUENCE LPGHEFTTLL AENRRNGITV DDSVWAKIQA LA 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.455 176.600 -0.242 0.000 0.988 2 K CA 0.000 56.180 56.287 -0.178 0.000 0.838 2 K CB 0.000 32.433 32.500 -0.112 0.000 1.064 3 V N -1.466 118.301 119.914 -0.244 0.000 2.914 3 V HA 0.791 4.955 4.120 0.074 0.000 0.314 3 V C 0.097 176.121 176.094 -0.118 0.000 1.084 3 V CA -0.658 61.484 62.300 -0.263 0.000 0.963 3 V CB 2.023 33.571 31.823 -0.459 0.000 1.025 3 V HN 0.650 nan 8.190 nan 0.000 0.432 4 T N 0.960 115.467 114.554 -0.078 0.000 2.816 4 T HA 0.351 4.746 4.350 0.074 0.000 0.282 4 T C 0.556 175.279 174.700 0.038 0.000 0.993 4 T CA 0.303 62.406 62.100 0.005 0.000 0.994 4 T CB 0.615 69.493 68.868 0.017 0.000 1.025 4 T HN 0.744 nan 8.240 nan 0.000 0.529 5 F N 1.694 121.627 119.950 -0.028 0.000 2.046 5 F HA -0.072 4.500 4.527 0.074 0.000 0.297 5 F C 2.351 178.144 175.800 -0.012 0.000 1.123 5 F CA 1.916 59.908 58.000 -0.014 0.000 1.199 5 F CB -0.283 38.713 39.000 -0.007 0.000 0.972 5 F HN 0.608 nan 8.300 nan 0.000 0.474 6 E N 0.234 120.418 120.200 -0.027 0.000 2.160 6 E HA -0.294 4.100 4.350 0.074 0.000 0.195 6 E C 2.165 178.672 176.600 -0.154 0.000 0.991 6 E CA 1.427 57.755 56.400 -0.120 0.000 0.810 6 E CB -0.683 29.036 29.700 0.031 0.000 0.742 6 E HN 0.668 nan 8.360 nan 0.000 0.466 7 Q N 0.204 119.943 119.800 -0.101 0.000 2.046 7 Q HA -0.151 4.233 4.340 0.074 0.000 0.200 7 Q C 2.297 178.240 176.000 -0.094 0.000 0.975 7 Q CA 1.010 56.774 55.803 -0.065 0.000 0.836 7 Q CB -0.090 28.619 28.738 -0.049 0.000 0.896 7 Q HN 0.203 nan 8.270 nan 0.000 0.428 8 L N 1.316 122.428 121.223 -0.185 0.000 1.994 8 L HA -0.183 4.202 4.340 0.074 0.000 0.208 8 L C 2.335 178.833 176.870 -0.620 0.000 1.071 8 L CA 2.120 56.770 54.840 -0.316 0.000 0.745 8 L CB -0.606 41.290 42.059 -0.272 0.000 0.892 8 L HN 0.143 nan 8.230 nan 0.000 0.431 9 K N -0.649 119.449 120.400 -0.502 0.000 2.103 9 K HA -0.193 4.172 4.320 0.074 0.000 0.207 9 K C 1.960 178.418 176.600 -0.238 0.000 1.048 9 K CA 1.365 57.447 56.287 -0.343 0.000 0.930 9 K CB -0.268 31.964 32.500 -0.446 0.000 0.716 9 K HN 0.481 nan 8.250 nan 0.000 0.444 10 A N 0.987 123.675 122.820 -0.220 0.000 1.940 10 A HA -0.132 4.233 4.320 0.074 0.000 0.219 10 A C 2.302 179.785 177.584 -0.168 0.000 1.176 10 A CA 1.915 53.871 52.037 -0.135 0.000 0.631 10 A CB -0.734 18.214 19.000 -0.086 0.000 0.814 10 A HN 0.501 nan 8.150 nan 0.000 0.446 11 A N -0.997 121.644 122.820 -0.298 0.000 1.898 11 A HA 0.017 4.382 4.320 0.074 0.000 0.216 11 A C 2.051 179.423 177.584 -0.353 0.000 1.181 11 A CA 1.300 53.104 52.037 -0.389 0.000 0.620 11 A CB -0.778 17.841 19.000 -0.635 0.000 0.819 11 A HN 0.538 nan 8.150 nan 0.000 0.442 12 F N 0.126 119.822 119.950 -0.425 0.000 2.134 12 F HA -0.208 4.363 4.527 0.074 0.000 0.299 12 F C 2.530 178.227 175.800 -0.172 0.000 1.097 12 F CA 1.168 58.785 58.000 -0.639 0.000 1.264 12 F CB -0.291 38.304 39.000 -0.675 0.000 1.001 12 F HN 0.370 nan 8.300 nan 0.000 0.479 13 N N 0.897 119.642 118.700 0.076 0.000 2.069 13 N HA -0.203 4.582 4.740 0.074 0.000 0.191 13 N C 2.032 177.586 175.510 0.073 0.000 1.031 13 N CA 1.111 54.213 53.050 0.087 0.000 0.852 13 N CB -0.082 38.429 38.487 0.041 0.000 1.018 13 N HN 0.253 nan 8.380 nan 0.000 0.423 14 R N 0.329 120.842 120.500 0.021 0.000 2.096 14 R HA -0.129 4.255 4.340 0.074 0.000 0.240 14 R C 2.343 178.672 176.300 0.048 0.000 1.139 14 R CA 1.555 57.663 56.100 0.014 0.000 0.952 14 R CB -0.522 29.759 30.300 -0.031 0.000 0.854 14 R HN 0.167 nan 8.270 nan 0.000 0.436 15 V N 1.586 121.558 119.914 0.097 0.000 2.295 15 V HA -0.232 3.933 4.120 0.074 0.000 0.246 15 V C 2.408 178.578 176.094 0.126 0.000 1.049 15 V CA 1.655 64.039 62.300 0.139 0.000 1.024 15 V CB -0.484 31.521 31.823 0.304 0.000 0.648 15 V HN 0.282 nan 8.190 nan 0.000 0.447 16 L N -0.581 120.763 121.223 0.201 0.000 2.042 16 L HA -0.207 4.178 4.340 0.074 0.000 0.210 16 L C 2.485 179.398 176.870 0.072 0.000 1.076 16 L CA 1.359 56.285 54.840 0.144 0.000 0.749 16 L CB -0.580 41.608 42.059 0.216 0.000 0.893 16 L HN 0.259 nan 8.230 nan 0.000 0.432 17 I N 0.002 120.613 120.570 0.068 0.000 2.226 17 I HA -0.254 3.960 4.170 0.074 0.000 0.245 17 I C 2.788 178.915 176.117 0.018 0.000 1.100 17 I CA 1.948 63.272 61.300 0.039 0.000 1.374 17 I CB -1.264 36.756 38.000 0.034 0.000 1.057 17 I HN 0.380 nan 8.210 nan 0.000 0.413 18 S N 0.572 116.280 115.700 0.014 0.000 2.507 18 S HA -0.120 4.394 4.470 0.074 0.000 0.235 18 S C 1.768 176.357 174.600 -0.018 0.000 0.988 18 S CA 0.649 58.848 58.200 -0.003 0.000 0.944 18 S CB -0.245 62.953 63.200 -0.005 0.000 0.762 18 S HN 0.257 nan 8.310 nan 0.000 0.526 19 R N 0.511 120.997 120.500 -0.023 0.000 2.507 19 R HA 0.414 4.799 4.340 0.074 0.000 0.298 19 R C 1.397 177.671 176.300 -0.044 0.000 0.999 19 R CA 0.351 56.420 56.100 -0.051 0.000 1.082 19 R CB 0.034 30.279 30.300 -0.092 0.000 1.246 19 R HN 0.528 nan 8.270 nan 0.000 0.553 20 G N -0.645 108.142 108.800 -0.022 0.000 2.175 20 G HA2 -0.254 3.751 3.960 0.074 0.000 0.244 20 G HA3 -0.254 3.751 3.960 0.074 0.000 0.244 20 G C -0.035 174.863 174.900 -0.002 0.000 0.982 20 G CA 0.098 45.189 45.100 -0.015 0.000 0.641 20 G HN 0.146 nan 8.290 nan 0.000 0.527 21 V N 2.395 122.315 119.914 0.010 0.000 2.508 21 V HA 0.418 4.582 4.120 0.074 0.000 0.281 21 V C 0.881 176.999 176.094 0.040 0.000 1.041 21 V CA 0.025 62.345 62.300 0.034 0.000 1.016 21 V CB 0.866 32.729 31.823 0.066 0.000 0.984 21 V HN 0.615 nan 8.190 nan 0.000 0.478 22 D N 3.215 123.638 120.400 0.040 0.000 2.378 22 D HA 0.039 4.724 4.640 0.074 0.000 0.238 22 D C 1.370 177.698 176.300 0.047 0.000 1.180 22 D CA 0.306 54.328 54.000 0.037 0.000 0.895 22 D CB 0.825 41.645 40.800 0.033 0.000 1.192 22 D HN 0.335 nan 8.370 nan 0.000 0.438 23 S N 0.388 116.112 115.700 0.040 0.000 2.368 23 S HA -0.353 4.161 4.470 0.074 0.000 0.226 23 S C 1.675 176.306 174.600 0.051 0.000 1.044 23 S CA 1.867 60.093 58.200 0.043 0.000 1.062 23 S CB -0.482 62.739 63.200 0.034 0.000 0.931 23 S HN 0.667 nan 8.310 nan 0.000 0.440 24 E N -0.869 119.359 120.200 0.047 0.000 2.077 24 E HA -0.118 4.277 4.350 0.074 0.000 0.193 24 E C 1.887 178.525 176.600 0.062 0.000 0.989 24 E CA 1.609 58.039 56.400 0.049 0.000 0.800 24 E CB -0.183 29.542 29.700 0.041 0.000 0.746 24 E HN 0.566 nan 8.360 nan 0.000 0.452 25 T N 0.139 114.733 114.554 0.068 0.000 2.985 25 T HA 0.011 4.405 4.350 0.074 0.000 0.266 25 T C 1.724 176.492 174.700 0.114 0.000 1.076 25 T CA 0.816 62.968 62.100 0.086 0.000 1.135 25 T CB -0.037 68.882 68.868 0.085 0.000 0.890 25 T HN 0.270 nan 8.240 nan 0.000 0.480 26 A N 1.705 124.590 122.820 0.108 0.000 1.898 26 A HA -0.096 4.269 4.320 0.074 0.000 0.216 26 A C 2.058 179.720 177.584 0.131 0.000 1.181 26 A CA 1.900 54.017 52.037 0.132 0.000 0.620 26 A CB -0.726 18.338 19.000 0.106 0.000 0.819 26 A HN 0.517 nan 8.150 nan 0.000 0.442 27 D N -0.267 120.192 120.400 0.099 0.000 2.097 27 D HA -0.022 4.662 4.640 0.074 0.000 0.197 27 D C 2.003 178.365 176.300 0.103 0.000 0.984 27 D CA 1.646 55.700 54.000 0.091 0.000 0.826 27 D CB -0.175 40.667 40.800 0.070 0.000 0.973 27 D HN 0.316 nan 8.370 nan 0.000 0.460 28 A N -0.224 122.655 122.820 0.098 0.000 1.877 28 A HA -0.161 4.203 4.320 0.074 0.000 0.216 28 A C 2.629 180.281 177.584 0.112 0.000 1.186 28 A CA 1.544 53.636 52.037 0.092 0.000 0.620 28 A CB -1.334 17.709 19.000 0.073 0.000 0.822 28 A HN 0.551 nan 8.150 nan 0.000 0.443 29 C N -0.700 118.689 119.300 0.149 0.000 2.429 29 C HA 0.115 4.619 4.460 0.074 0.000 0.277 29 C C 3.168 178.317 174.990 0.264 0.000 1.262 29 C CA 1.189 60.330 59.018 0.205 0.000 1.733 29 C CB -1.311 26.601 27.740 0.286 0.000 2.010 29 C HN 0.666 nan 8.230 nan 0.000 0.483 30 A N -0.017 122.942 122.820 0.231 0.000 1.933 30 A HA -0.052 4.312 4.320 0.074 0.000 0.218 30 A C 1.293 179.006 177.584 0.215 0.000 1.175 30 A CA 1.624 53.801 52.037 0.233 0.000 0.628 30 A CB -0.630 18.484 19.000 0.190 0.000 0.814 30 A HN 0.786 nan 8.150 nan 0.000 0.444 34 A N 0.527 123.546 122.820 0.331 0.000 1.872 34 A HA -0.046 4.319 4.320 0.074 0.000 0.214 34 A C 2.193 179.977 177.584 0.334 0.000 1.187 34 A CA 1.405 53.635 52.037 0.322 0.000 0.614 34 A CB -0.343 18.588 19.000 -0.115 0.000 0.826 34 A HN 0.141 nan 8.150 nan 0.000 0.442 35 R N 0.087 120.780 120.500 0.323 0.000 2.080 35 R HA -0.139 4.246 4.340 0.074 0.000 0.236 35 R C 2.542 178.815 176.300 -0.045 0.000 1.137 35 R CA 2.174 58.370 56.100 0.159 0.000 0.943 35 R CB -1.820 28.500 30.300 0.033 0.000 0.846 35 R HN 0.770 nan 8.270 nan 0.000 0.431 36 T N -1.623 112.862 114.554 -0.116 0.000 2.720 36 T HA -0.137 4.257 4.350 0.074 0.000 0.268 36 T C 1.928 176.511 174.700 -0.196 0.000 1.037 36 T CA 2.057 64.027 62.100 -0.217 0.000 1.144 36 T CB -0.559 68.158 68.868 -0.252 0.000 0.864 36 T HN 0.181 nan 8.240 nan 0.000 0.444 37 T N 1.480 115.965 114.554 -0.115 0.000 2.737 37 T HA -0.032 4.362 4.350 0.074 0.000 0.265 37 T C 1.855 176.401 174.700 -0.258 0.000 1.038 37 T CA 1.438 63.394 62.100 -0.240 0.000 1.144 37 T CB -0.400 68.464 68.868 -0.007 0.000 0.866 37 T HN 0.605 nan 8.240 nan 0.000 0.434 38 E N 0.758 120.933 120.200 -0.040 0.000 2.153 38 E HA -0.099 4.296 4.350 0.074 0.000 0.194 38 E C 1.946 178.502 176.600 -0.074 0.000 0.988 38 E CA 0.809 57.209 56.400 0.002 0.000 0.811 38 E CB -0.029 29.727 29.700 0.092 0.000 0.746 38 E HN 0.302 nan 8.360 nan 0.000 0.466 39 S N -1.213 114.397 115.700 -0.149 0.000 2.555 39 S HA 0.053 4.567 4.470 0.074 0.000 0.230 39 S C 1.159 175.752 174.600 -0.012 0.000 0.978 39 S CA 0.694 58.787 58.200 -0.177 0.000 0.934 39 S CB 0.518 63.473 63.200 -0.409 0.000 0.766 39 S HN 0.589 nan 8.310 nan 0.000 0.533 40 G N 0.179 108.934 108.800 -0.075 0.000 2.184 40 G HA2 -0.198 3.806 3.960 0.074 0.000 0.206 40 G HA3 -0.198 3.806 3.960 0.074 0.000 0.206 40 G C -0.004 174.912 174.900 0.026 0.000 0.995 40 G CA -0.216 44.925 45.100 0.068 0.000 0.651 40 G HN 0.356 nan 8.290 nan 0.000 0.511 41 V N 1.978 121.800 119.914 -0.153 0.000 2.318 41 V HA 0.502 4.667 4.120 0.074 0.000 0.271 41 V C 0.954 176.932 176.094 -0.193 0.000 1.030 41 V CA -0.312 61.964 62.300 -0.040 0.000 0.844 41 V CB 0.357 32.172 31.823 -0.015 0.000 1.015 41 V HN 0.313 nan 8.190 nan 0.000 0.460 42 Y N 2.035 122.399 120.300 0.106 0.000 2.441 42 Y HA -0.077 4.517 4.550 0.073 0.000 0.288 42 Y C 2.627 178.584 175.900 0.095 0.000 1.118 42 Y CA 0.903 59.072 58.100 0.116 0.000 1.215 42 Y CB -0.418 38.103 38.460 0.103 0.000 1.118 42 Y HN 0.686 nan 8.280 nan 0.000 0.547 43 S N -0.288 115.522 115.700 0.184 0.000 2.380 43 S HA -0.243 4.272 4.470 0.074 0.000 0.229 43 S C 1.138 175.675 174.600 -0.104 0.000 1.043 43 S CA 2.005 60.198 58.200 -0.011 0.000 1.038 43 S CB -0.591 62.517 63.200 -0.153 0.000 0.872 43 S HN 0.495 nan 8.310 nan 0.000 0.456 44 H N 0.779 119.942 119.070 0.156 0.000 2.528 44 H HA 0.487 5.087 4.556 0.073 0.000 0.282 44 H C 1.270 176.620 175.328 0.036 0.000 1.097 44 H CA 0.254 56.373 56.048 0.118 0.000 1.121 44 H CB 0.134 29.970 29.762 0.123 0.000 1.590 44 H HN 0.523 nan 8.280 nan 0.000 0.553 45 G N -0.012 108.885 108.800 0.161 0.000 3.441 45 G HA2 0.074 4.079 3.960 0.074 0.000 0.195 45 G HA3 0.074 4.079 3.960 0.074 0.000 0.195 45 G C 1.109 176.214 174.900 0.342 0.000 1.633 45 G CA 0.342 45.515 45.100 0.123 0.000 0.895 45 G HN 0.138 nan 8.290 nan 0.000 0.654 46 V N 1.398 121.537 119.914 0.374 0.000 2.380 46 V HA -0.191 3.973 4.120 0.074 0.000 0.251 46 V C 2.425 178.777 176.094 0.431 0.000 1.063 46 V CA 2.737 65.344 62.300 0.512 0.000 1.055 46 V CB -0.733 31.422 31.823 0.554 0.000 0.657 46 V HN 0.503 nan 8.190 nan 0.000 0.455 47 N N 0.339 119.251 118.700 0.354 0.000 2.364 47 N HA -0.149 4.636 4.740 0.074 0.000 0.183 47 N C 1.845 177.512 175.510 0.261 0.000 1.022 47 N CA 1.172 54.392 53.050 0.283 0.000 0.883 47 N CB -0.530 38.096 38.487 0.231 0.000 0.965 47 N HN 0.411 nan 8.380 nan 0.000 0.438 48 R N -0.153 120.533 120.500 0.310 0.000 2.312 48 R HA 0.201 4.585 4.340 0.074 0.000 0.205 48 R C 1.482 177.980 176.300 0.330 0.000 0.904 48 R CA -0.151 56.123 56.100 0.290 0.000 1.052 48 R CB -0.781 29.698 30.300 0.300 0.000 1.014 48 R HN 0.048 nan 8.270 nan 0.000 0.503 49 F N 1.794 121.841 119.950 0.162 0.000 2.091 49 F HA -0.052 4.519 4.527 0.074 0.000 0.299 49 F C -1.031 174.791 175.800 0.038 0.000 1.103 49 F CA 1.432 59.368 58.000 -0.106 0.000 1.228 49 F CB -0.825 37.974 39.000 -0.334 0.000 0.984 49 F HN 0.077 nan 8.300 nan 0.000 0.477 50 P HA -0.228 nan 4.420 nan 0.000 0.215 50 P C 1.407 178.665 177.300 -0.071 0.000 1.157 50 P CA 2.095 65.185 63.100 -0.017 0.000 0.874 50 P CB -0.134 31.615 31.700 0.081 0.000 0.790 51 R N -0.697 119.812 120.500 0.015 0.000 2.096 51 R HA -0.149 4.235 4.340 0.074 0.000 0.235 51 R C 2.036 178.349 176.300 0.021 0.000 1.127 51 R CA 1.517 57.630 56.100 0.021 0.000 0.968 51 R CB -1.868 28.468 30.300 0.061 0.000 0.861 51 R HN 0.104 nan 8.270 nan 0.000 0.440 52 F N 0.418 120.279 119.950 -0.148 0.000 2.102 52 F HA -0.080 4.490 4.527 0.072 0.000 0.298 52 F C 1.707 177.351 175.800 -0.261 0.000 1.105 52 F CA 1.227 59.133 58.000 -0.156 0.000 1.239 52 F CB -0.232 38.690 39.000 -0.131 0.000 0.991 52 F HN -0.032 nan 8.300 nan 0.000 0.474 53 I N 0.482 120.729 120.570 -0.538 0.000 2.179 53 I HA -0.280 3.934 4.170 0.074 0.000 0.242 53 I C 2.400 178.297 176.117 -0.368 0.000 1.088 53 I CA 1.450 62.401 61.300 -0.581 0.000 1.357 53 I CB -1.633 36.065 38.000 -0.504 0.000 1.051 53 I HN 0.270 nan 8.210 nan 0.000 0.409 54 Q N 1.230 120.888 119.800 -0.237 0.000 2.061 54 Q HA -0.220 4.164 4.340 0.074 0.000 0.204 54 Q C 2.217 178.124 176.000 -0.156 0.000 0.984 54 Q CA 1.819 57.529 55.803 -0.155 0.000 0.846 54 Q CB -0.263 28.421 28.738 -0.090 0.000 0.902 54 Q HN 0.509 nan 8.270 nan 0.000 0.421 55 Q N -0.733 118.973 119.800 -0.157 0.000 2.170 55 Q HA -0.132 4.253 4.340 0.074 0.000 0.203 55 Q C 1.945 177.820 176.000 -0.209 0.000 0.976 55 Q CA 1.125 56.854 55.803 -0.124 0.000 0.858 55 Q CB -0.155 28.563 28.738 -0.033 0.000 0.907 55 Q HN 0.358 nan 8.270 nan 0.000 0.433 56 L N 1.201 122.215 121.223 -0.348 0.000 2.056 56 L HA -0.148 4.236 4.340 0.074 0.000 0.207 56 L C 1.775 178.503 176.870 -0.238 0.000 1.078 56 L CA 1.827 56.450 54.840 -0.362 0.000 0.749 56 L CB -0.280 41.448 42.059 -0.551 0.000 0.901 56 L HN 0.105 nan 8.230 nan 0.000 0.433 57 E N -0.505 119.568 120.200 -0.211 0.000 2.106 57 E HA -0.169 4.225 4.350 0.074 0.000 0.192 57 E C 1.482 178.008 176.600 -0.123 0.000 0.984 57 E CA 1.046 57.357 56.400 -0.149 0.000 0.806 57 E CB -0.189 29.434 29.700 -0.129 0.000 0.750 57 E HN 0.542 nan 8.360 nan 0.000 0.458 58 N N -0.196 118.430 118.700 -0.124 0.000 2.550 58 N HA -0.042 4.742 4.740 0.074 0.000 0.186 58 N C 1.057 176.484 175.510 -0.138 0.000 1.110 58 N CA 1.067 54.054 53.050 -0.106 0.000 0.912 58 N CB 0.580 39.019 38.487 -0.080 0.000 0.968 58 N HN 0.327 nan 8.380 nan 0.000 0.448 59 G N 0.388 109.091 108.800 -0.162 0.000 2.157 59 G HA2 -0.263 3.741 3.960 0.074 0.000 0.239 59 G HA3 -0.263 3.741 3.960 0.074 0.000 0.239 59 G C 0.531 175.269 174.900 -0.271 0.000 0.982 59 G CA 0.395 45.386 45.100 -0.182 0.000 0.650 59 G HN 0.250 nan 8.290 nan 0.000 0.527 60 D N 0.130 120.343 120.400 -0.312 0.000 2.144 60 D HA 0.037 4.722 4.640 0.074 0.000 0.199 60 D C 1.504 177.653 176.300 -0.251 0.000 0.984 60 D CA 1.029 54.755 54.000 -0.458 0.000 0.834 60 D CB 0.160 40.825 40.800 -0.226 0.000 0.955 60 D HN 0.619 nan 8.370 nan 0.000 0.465 61 I N 0.650 121.126 120.570 -0.157 0.000 2.460 61 I HA 0.263 4.478 4.170 0.074 0.000 0.298 61 I C -0.144 175.926 176.117 -0.079 0.000 0.989 61 I CA -0.561 60.695 61.300 -0.074 0.000 1.173 61 I CB 2.296 40.251 38.000 -0.076 0.000 1.338 61 I HN -0.280 nan 8.210 nan 0.000 0.456 62 I N 7.603 128.157 120.570 -0.028 0.000 2.460 62 I HA 0.238 4.452 4.170 0.074 0.000 0.277 62 I C -1.727 174.396 176.117 0.011 0.000 1.057 62 I CA -1.558 59.729 61.300 -0.021 0.000 1.179 62 I CB 1.050 39.042 38.000 -0.013 0.000 1.329 62 I HN 0.364 nan 8.210 nan 0.000 0.478 63 P HA -0.262 nan 4.420 nan 0.000 0.219 63 P C 0.981 178.308 177.300 0.045 0.000 1.161 63 P CA 1.664 64.786 63.100 0.036 0.000 0.909 63 P CB 0.033 31.741 31.700 0.014 0.000 0.793 64 D N -1.393 119.024 120.400 0.029 0.000 2.349 64 D HA 0.053 4.737 4.640 0.074 0.000 0.224 64 D C 0.606 176.926 176.300 0.034 0.000 1.029 64 D CA 0.067 54.086 54.000 0.031 0.000 0.879 64 D CB -0.439 40.373 40.800 0.021 0.000 0.906 64 D HN 0.092 nan 8.370 nan 0.000 0.528 65 A N 0.430 123.272 122.820 0.036 0.000 2.407 65 A HA 0.292 4.657 4.320 0.074 0.000 0.248 65 A C 0.242 177.857 177.584 0.052 0.000 1.082 65 A CA -0.108 51.954 52.037 0.041 0.000 0.785 65 A CB 0.665 19.689 19.000 0.039 0.000 1.020 65 A HN 0.077 nan 8.150 nan 0.000 0.489 66 Q N 0.410 120.244 119.800 0.058 0.000 2.423 66 Q HA 0.470 4.854 4.340 0.074 0.000 0.278 66 Q C -2.761 173.300 176.000 0.101 0.000 1.097 66 Q CA -2.006 53.839 55.803 0.070 0.000 0.809 66 Q CB 1.354 30.131 28.738 0.066 0.000 1.391 66 Q HN 0.437 nan 8.270 nan 0.000 0.428 67 P HA 0.103 nan 4.420 nan 0.000 0.268 67 P C -0.771 176.744 177.300 0.359 0.000 1.205 67 P CA 0.161 63.401 63.100 0.234 0.000 0.771 67 P CB 0.553 32.341 31.700 0.147 0.000 0.858 68 K N 2.493 123.105 120.400 0.353 0.000 2.471 68 K HA 0.343 4.708 4.320 0.074 0.000 0.252 68 K C -0.579 175.868 176.600 -0.255 0.000 0.938 68 K CA -0.912 55.425 56.287 0.083 0.000 0.796 68 K CB 1.454 33.961 32.500 0.012 0.000 1.161 68 K HN 0.244 nan 8.250 nan 0.000 0.425 69 R N 5.102 125.018 120.500 -0.973 0.000 2.401 69 R HA 0.124 4.508 4.340 0.074 0.000 0.299 69 R C 0.753 176.664 176.300 -0.647 0.000 1.064 69 R CA -0.229 54.971 56.100 -1.500 0.000 1.000 69 R CB 0.452 29.753 30.300 -1.666 0.000 0.973 69 R HN 0.639 nan 8.270 nan 0.000 0.438 70 I N 2.055 122.339 120.570 -0.476 0.000 2.729 70 I HA 0.064 4.278 4.170 0.074 0.000 0.256 70 I C 0.456 176.449 176.117 -0.207 0.000 1.115 70 I CA 0.988 62.144 61.300 -0.241 0.000 1.446 70 I CB -0.109 37.815 38.000 -0.128 0.000 1.176 70 I HN 0.538 nan 8.210 nan 0.000 0.446 71 T N 0.292 114.717 114.554 -0.214 0.000 2.933 71 T HA 0.304 4.698 4.350 0.074 0.000 0.305 71 T C -0.540 174.082 174.700 -0.130 0.000 1.092 71 T CA -0.396 61.620 62.100 -0.140 0.000 1.008 71 T CB 2.696 71.517 68.868 -0.077 0.000 1.102 71 T HN -0.033 nan 8.240 nan 0.000 0.469 72 S N 2.613 118.255 115.700 -0.096 0.000 2.640 72 S HA 0.591 5.105 4.470 0.074 0.000 0.320 72 S C -0.608 173.968 174.600 -0.040 0.000 1.097 72 S CA -0.692 57.474 58.200 -0.057 0.000 1.092 72 S CB -0.146 63.023 63.200 -0.053 0.000 0.988 72 S HN 0.589 nan 8.310 nan 0.000 0.470 73 L N 5.381 126.580 121.223 -0.039 0.000 2.784 73 L HA 0.455 4.839 4.340 0.074 0.000 0.241 73 L C 1.244 178.055 176.870 -0.099 0.000 1.352 73 L CA -0.309 54.502 54.840 -0.049 0.000 0.911 73 L CB -0.022 42.015 42.059 -0.035 0.000 1.227 73 L HN 1.009 nan 8.230 nan 0.000 0.501 74 G N 1.512 110.231 108.800 -0.134 0.000 2.565 74 G HA2 -0.438 3.567 3.960 0.074 0.000 0.295 74 G HA3 -0.438 3.567 3.960 0.074 0.000 0.295 74 G C 0.974 175.509 174.900 -0.608 0.000 1.165 74 G CA 0.572 45.454 45.100 -0.364 0.000 0.977 74 G HN 0.520 nan 8.290 nan 0.000 0.546 75 A N -0.312 122.103 122.820 -0.675 0.000 2.125 75 A HA 0.403 4.767 4.320 0.074 0.000 0.219 75 A C 1.118 178.628 177.584 -0.123 0.000 1.156 75 A CA 2.022 53.832 52.037 -0.379 0.000 0.671 75 A CB -0.315 18.589 19.000 -0.160 0.000 0.794 75 A HN 0.996 nan 8.150 nan 0.000 0.459 76 I N -0.444 120.069 120.570 -0.095 0.000 2.474 76 I HA 0.428 4.643 4.170 0.074 0.000 0.294 76 I C -0.357 175.774 176.117 0.022 0.000 1.005 76 I CA -0.227 61.065 61.300 -0.013 0.000 1.113 76 I CB 1.948 39.944 38.000 -0.008 0.000 1.289 76 I HN 0.135 nan 8.210 nan 0.000 0.436 77 E N 4.191 124.450 120.200 0.097 0.000 2.331 77 E HA 0.370 4.765 4.350 0.074 0.000 0.275 77 E C -1.415 175.327 176.600 0.235 0.000 0.895 77 E CA -0.934 55.563 56.400 0.162 0.000 0.753 77 E CB 2.644 32.545 29.700 0.336 0.000 1.216 77 E HN 0.484 nan 8.360 nan 0.000 0.434 78 Q N 2.475 122.350 119.800 0.124 0.000 2.325 78 Q HA 0.342 4.726 4.340 0.074 0.000 0.262 78 Q C -1.633 174.430 176.000 0.104 0.000 0.968 78 Q CA -0.576 55.304 55.803 0.128 0.000 0.877 78 Q CB 0.935 29.691 28.738 0.030 0.000 1.253 78 Q HN 0.407 nan 8.270 nan 0.000 0.448 79 W N 1.628 122.924 121.300 -0.007 0.000 2.799 79 W HA 0.373 5.077 4.660 0.074 0.000 0.349 79 W C -0.670 175.849 176.519 -0.000 0.000 1.100 79 W CA -0.524 56.819 57.345 -0.004 0.000 1.174 79 W CB 1.487 30.944 29.460 -0.005 0.000 1.427 79 W HN 0.484 nan 8.180 nan 0.000 0.547 80 D N 0.434 120.980 120.400 0.242 0.000 2.425 80 D HA 0.437 5.121 4.640 0.074 0.000 0.240 80 D C 0.512 176.914 176.300 0.170 0.000 1.080 80 D CA -0.358 53.731 54.000 0.147 0.000 0.836 80 D CB 2.005 42.849 40.800 0.073 0.000 1.125 80 D HN 0.423 nan 8.370 nan 0.000 0.525 81 A N 3.558 126.460 122.820 0.137 0.000 2.119 81 A HA -0.055 4.309 4.320 0.074 0.000 0.217 81 A C 0.973 178.614 177.584 0.094 0.000 1.153 81 A CA 0.676 52.781 52.037 0.114 0.000 0.692 81 A CB -0.465 18.590 19.000 0.092 0.000 0.799 81 A HN 0.775 nan 8.150 nan 0.000 0.458 82 Q N -1.314 118.536 119.800 0.084 0.000 2.457 82 Q HA -0.259 4.125 4.340 0.074 0.000 0.283 82 Q C -0.296 175.740 176.000 0.059 0.000 1.234 82 Q CA 0.456 56.298 55.803 0.065 0.000 0.877 82 Q CB -1.249 27.524 28.738 0.058 0.000 1.250 82 Q HN 0.690 nan 8.270 nan 0.000 0.481 83 R N -2.250 118.293 120.500 0.072 0.000 3.875 83 R HA -0.165 4.219 4.340 0.074 0.000 0.321 83 R C 0.334 176.674 176.300 0.067 0.000 1.196 83 R CA 1.283 57.424 56.100 0.069 0.000 0.868 83 R CB -2.772 27.547 30.300 0.032 0.000 1.333 83 R HN 0.724 nan 8.270 nan 0.000 0.522 84 S N -0.089 115.658 115.700 0.078 0.000 2.617 84 S HA 0.422 4.936 4.470 0.074 0.000 0.259 84 S C 1.114 175.789 174.600 0.125 0.000 1.301 84 S CA -0.818 57.433 58.200 0.085 0.000 0.984 84 S CB 1.172 64.417 63.200 0.075 0.000 0.954 84 S HN 0.253 nan 8.310 nan 0.000 0.572 85 I N 1.829 122.490 120.570 0.153 0.000 2.752 85 I HA 0.065 4.279 4.170 0.074 0.000 0.289 85 I C 1.836 178.062 176.117 0.183 0.000 1.197 85 I CA 0.235 61.681 61.300 0.244 0.000 1.432 85 I CB -0.005 38.157 38.000 0.271 0.000 1.359 85 I HN 0.980 nan 8.210 nan 0.000 0.571 86 G N 5.563 114.498 108.800 0.226 0.000 2.433 86 G HA2 -0.271 3.733 3.960 0.074 0.000 0.216 86 G HA3 -0.271 3.733 3.960 0.074 0.000 0.216 86 G C 1.387 176.363 174.900 0.126 0.000 1.186 86 G CA 0.880 46.089 45.100 0.181 0.000 0.779 86 G HN 0.782 nan 8.290 nan 0.000 0.543 87 N N 0.781 119.528 118.700 0.080 0.000 2.142 87 N HA -0.048 4.737 4.740 0.074 0.000 0.186 87 N C 2.028 177.559 175.510 0.035 0.000 1.023 87 N CA 1.065 54.160 53.050 0.075 0.000 0.852 87 N CB -0.850 37.570 38.487 -0.113 0.000 0.998 87 N HN 0.214 nan 8.380 nan 0.000 0.424 88 L N 1.182 122.415 121.223 0.016 0.000 2.046 88 L HA -0.034 4.351 4.340 0.074 0.000 0.208 88 L C 2.335 179.172 176.870 -0.055 0.000 1.077 88 L CA 1.612 56.454 54.840 0.005 0.000 0.747 88 L CB -1.290 40.795 42.059 0.045 0.000 0.896 88 L HN 0.230 nan 8.230 nan 0.000 0.432 89 T N -0.962 113.559 114.554 -0.056 0.000 2.857 89 T HA -0.092 4.303 4.350 0.074 0.000 0.266 89 T C 1.885 176.402 174.700 -0.306 0.000 1.048 89 T CA 1.075 63.099 62.100 -0.126 0.000 1.139 89 T CB -0.222 68.619 68.868 -0.045 0.000 0.874 89 T HN 0.423 nan 8.240 nan 0.000 0.455 90 A N 1.606 124.216 122.820 -0.350 0.000 1.933 90 A HA -0.115 4.249 4.320 0.074 0.000 0.218 90 A C 2.188 179.177 177.584 -0.992 0.000 1.175 90 A CA 1.929 53.476 52.037 -0.817 0.000 0.628 90 A CB -0.492 17.937 19.000 -0.952 0.000 0.814 90 A HN 0.497 nan 8.150 nan 0.000 0.444 91 K N 0.246 120.386 120.400 -0.433 0.000 2.057 91 K HA -0.120 4.244 4.320 0.074 0.000 0.207 91 K C 0.711 177.134 176.600 -0.294 0.000 1.049 91 K CA 1.053 57.249 56.287 -0.152 0.000 0.931 91 K CB -0.153 32.351 32.500 0.007 0.000 0.714 91 K HN 0.481 nan 8.250 nan 0.000 0.440 96 R N 2.110 122.435 120.500 -0.291 0.000 2.066 96 R HA 0.189 4.574 4.340 0.074 0.000 0.232 96 R C 1.979 178.184 176.300 -0.159 0.000 1.131 96 R CA 2.347 58.307 56.100 -0.234 0.000 0.955 96 R CB -0.770 29.296 30.300 -0.390 0.000 0.851 96 R HN 0.081 nan 8.270 nan 0.000 0.432 97 A N 0.594 123.308 122.820 -0.177 0.000 1.940 97 A HA -0.144 4.221 4.320 0.074 0.000 0.219 97 A C 2.306 179.810 177.584 -0.132 0.000 1.176 97 A CA 1.791 53.771 52.037 -0.095 0.000 0.631 97 A CB -0.683 18.289 19.000 -0.047 0.000 0.814 97 A HN 0.397 nan 8.150 nan 0.000 0.446 98 I N -0.943 119.490 120.570 -0.228 0.000 2.179 98 I HA -0.246 3.968 4.170 0.074 0.000 0.242 98 I C 2.557 178.453 176.117 -0.369 0.000 1.088 98 I CA 1.807 62.844 61.300 -0.439 0.000 1.357 98 I CB -0.314 37.412 38.000 -0.457 0.000 1.051 98 I HN 0.442 nan 8.210 nan 0.000 0.409 99 E N 1.488 121.568 120.200 -0.200 0.000 2.058 99 E HA -0.220 4.174 4.350 0.074 0.000 0.194 99 E C 2.153 178.735 176.600 -0.029 0.000 0.997 99 E CA 1.540 57.880 56.400 -0.100 0.000 0.801 99 E CB -0.307 29.362 29.700 -0.051 0.000 0.746 99 E HN 0.399 nan 8.360 nan 0.000 0.450 100 L N -0.116 121.118 121.223 0.019 0.000 2.042 100 L HA -0.175 4.210 4.340 0.074 0.000 0.210 100 L C 2.553 179.533 176.870 0.183 0.000 1.076 100 L CA 1.255 56.195 54.840 0.166 0.000 0.749 100 L CB -0.616 41.530 42.059 0.145 0.000 0.893 100 L HN 0.246 nan 8.230 nan 0.000 0.432 101 A N -0.144 122.719 122.820 0.073 0.000 2.015 101 A HA -0.095 4.269 4.320 0.074 0.000 0.219 101 A C 2.523 180.225 177.584 0.197 0.000 1.163 101 A CA 1.421 53.543 52.037 0.141 0.000 0.646 101 A CB -0.580 18.499 19.000 0.131 0.000 0.806 101 A HN 0.404 nan 8.150 nan 0.000 0.448 102 A N -0.173 122.720 122.820 0.122 0.000 1.978 102 A HA -0.175 4.190 4.320 0.074 0.000 0.220 102 A C 1.667 179.284 177.584 0.055 0.000 1.170 102 A CA 1.906 54.043 52.037 0.167 0.000 0.636 102 A CB -0.282 18.773 19.000 0.092 0.000 0.810 102 A HN 0.484 nan 8.150 nan 0.000 0.448 103 D N -2.378 117.992 120.400 -0.050 0.000 2.422 103 D HA 0.052 4.736 4.640 0.074 0.000 0.218 103 D C 0.974 177.092 176.300 -0.303 0.000 1.047 103 D CA 0.518 54.389 54.000 -0.215 0.000 0.885 103 D CB -0.170 40.403 40.800 -0.378 0.000 1.035 103 D HN 0.591 nan 8.370 nan 0.000 0.502 104 H N -0.490 118.613 119.070 0.055 0.000 2.652 104 H HA 0.289 4.890 4.556 0.074 0.000 0.274 104 H C 1.575 176.938 175.328 0.058 0.000 1.021 104 H CA 0.755 56.833 56.048 0.050 0.000 1.187 104 H CB 1.524 31.313 29.762 0.045 0.000 1.505 104 H HN 0.192 nan 8.280 nan 0.000 0.530 105 G N 1.698 110.589 108.800 0.151 0.000 2.347 105 G HA2 -0.298 3.707 3.960 0.074 0.000 0.247 105 G HA3 -0.298 3.707 3.960 0.074 0.000 0.247 105 G C 0.331 175.323 174.900 0.153 0.000 1.037 105 G CA 0.523 45.702 45.100 0.131 0.000 0.622 105 G HN 0.458 nan 8.290 nan 0.000 0.521 106 I N -0.219 120.449 120.570 0.165 0.000 2.918 106 I HA 0.663 4.877 4.170 0.074 0.000 0.301 106 I C -0.403 175.787 176.117 0.123 0.000 1.312 106 I CA -0.352 61.030 61.300 0.136 0.000 1.007 106 I CB 2.019 40.081 38.000 0.104 0.000 1.281 106 I HN 0.528 nan 8.210 nan 0.000 0.440 107 G N 6.223 115.076 108.800 0.087 0.000 2.682 107 G HA2 0.662 4.666 3.960 0.074 0.000 0.300 107 G HA3 0.662 4.666 3.960 0.074 0.000 0.300 107 G C -2.352 172.571 174.900 0.040 0.000 1.391 107 G CA -0.500 44.635 45.100 0.059 0.000 0.990 107 G HN 0.645 nan 8.290 nan 0.000 0.501 108 L N 2.583 123.825 121.223 0.030 0.000 2.476 108 L HA 0.692 5.077 4.340 0.074 0.000 0.269 108 L C -0.712 176.180 176.870 0.037 0.000 0.965 108 L CA -1.021 53.831 54.840 0.020 0.000 0.845 108 L CB 2.035 44.100 42.059 0.009 0.000 1.259 108 L HN 0.543 nan 8.230 nan 0.000 0.403 109 V N 2.230 122.169 119.914 0.043 0.000 2.417 109 V HA 0.921 5.085 4.120 0.074 0.000 0.291 109 V C 0.068 176.202 176.094 0.066 0.000 1.024 109 V CA -0.346 62.004 62.300 0.083 0.000 0.861 109 V CB 1.261 33.065 31.823 -0.031 0.000 0.985 109 V HN 0.813 nan 8.190 nan 0.000 0.436 110 A N 6.237 129.109 122.820 0.087 0.000 2.260 110 A HA 0.793 5.157 4.320 0.074 0.000 0.314 110 A C -0.615 177.024 177.584 0.092 0.000 1.257 110 A CA -0.605 51.440 52.037 0.013 0.000 0.871 110 A CB 0.921 19.925 19.000 0.006 0.000 1.166 110 A HN 1.064 nan 8.150 nan 0.000 0.522 111 L N 4.118 125.367 121.223 0.043 0.000 2.325 111 L HA 0.622 5.007 4.340 0.074 0.000 0.281 111 L C 0.099 176.991 176.870 0.038 0.000 1.004 111 L CA -0.636 54.263 54.840 0.098 0.000 0.823 111 L CB 1.392 43.545 42.059 0.157 0.000 1.236 111 L HN 1.046 nan 8.230 nan 0.000 0.415 112 R N 2.985 123.524 120.500 0.065 0.000 2.856 112 R HA 0.531 4.915 4.340 0.074 0.000 0.258 112 R C -0.152 176.181 176.300 0.054 0.000 1.066 112 R CA -0.699 55.423 56.100 0.037 0.000 1.045 112 R CB 0.692 31.012 30.300 0.033 0.000 1.178 112 R HN 0.600 nan 8.270 nan 0.000 0.499 113 N N -1.506 117.221 118.700 0.046 0.000 2.735 113 N HA -0.207 4.577 4.740 0.074 0.000 0.248 113 N C -1.042 174.517 175.510 0.083 0.000 1.083 113 N CA 1.227 54.319 53.050 0.071 0.000 0.703 113 N CB -1.375 37.156 38.487 0.073 0.000 1.005 113 N HN 0.775 nan 8.380 nan 0.000 0.550 114 A N -0.273 122.585 122.820 0.064 0.000 2.261 114 A HA 0.709 5.073 4.320 0.074 0.000 0.323 114 A C 0.562 178.203 177.584 0.095 0.000 1.107 114 A CA -0.462 51.618 52.037 0.072 0.000 0.883 114 A CB 1.098 20.124 19.000 0.043 0.000 1.251 114 A HN 0.208 nan 8.150 nan 0.000 0.502 115 N N -0.270 118.505 118.700 0.124 0.000 2.471 115 N HA 0.202 4.987 4.740 0.074 0.000 0.288 115 N C -0.762 174.854 175.510 0.176 0.000 1.220 115 N CA -0.497 52.663 53.050 0.182 0.000 0.893 115 N CB 0.699 39.328 38.487 0.237 0.000 1.256 115 N HN 0.754 nan 8.380 nan 0.000 0.534 116 H N 1.094 120.244 119.070 0.135 0.000 3.094 116 H HA -0.071 4.529 4.556 0.073 0.000 0.320 116 H C -0.154 175.306 175.328 0.221 0.000 1.000 116 H CA 0.531 56.650 56.048 0.117 0.000 1.413 116 H CB 0.352 30.209 29.762 0.159 0.000 1.405 116 H HN 0.450 nan 8.280 nan 0.000 0.586 120 G N 1.828 110.211 108.800 -0.694 0.000 2.422 120 G HA2 -0.214 3.790 3.960 0.074 0.000 0.218 120 G HA3 -0.214 3.790 3.960 0.074 0.000 0.218 120 G C 1.171 175.686 174.900 -0.642 0.000 1.146 120 G CA 0.995 45.471 45.100 -1.040 0.000 0.769 120 G HN 0.679 nan 8.290 nan 0.000 0.547 121 G N 0.436 109.008 108.800 -0.380 0.000 2.498 121 G HA2 -0.079 3.925 3.960 0.074 0.000 0.219 121 G HA3 -0.079 3.925 3.960 0.074 0.000 0.219 121 G C 1.986 176.655 174.900 -0.385 0.000 1.119 121 G CA 1.255 46.205 45.100 -0.251 0.000 0.766 121 G HN 0.418 nan 8.290 nan 0.000 0.552 122 S N 0.136 115.390 115.700 -0.743 0.000 2.356 122 S HA -0.100 4.415 4.470 0.074 0.000 0.223 122 S C 2.029 176.248 174.600 -0.636 0.000 1.032 122 S CA 1.264 58.986 58.200 -0.797 0.000 1.005 122 S CB -0.360 62.160 63.200 -1.133 0.000 0.867 122 S HN 0.549 nan 8.310 nan 0.000 0.449 123 Y N 1.491 121.668 120.300 -0.205 0.000 2.314 123 Y HA 0.149 4.743 4.550 0.073 0.000 0.293 123 Y C 2.676 178.554 175.900 -0.036 0.000 1.129 123 Y CA 0.152 58.176 58.100 -0.128 0.000 1.201 123 Y CB -1.389 36.999 38.460 -0.121 0.000 0.999 123 Y HN 0.281 nan 8.280 nan 0.000 0.541 124 G N -0.108 108.702 108.800 0.017 0.000 2.402 124 G HA2 -0.238 3.766 3.960 0.074 0.000 0.216 124 G HA3 -0.238 3.766 3.960 0.074 0.000 0.216 124 G C 1.562 176.496 174.900 0.057 0.000 1.162 124 G CA 0.510 45.648 45.100 0.063 0.000 0.777 124 G HN 0.509 nan 8.290 nan 0.000 0.539 125 W N 1.476 122.689 121.300 -0.145 0.000 2.358 125 W HA -0.110 4.594 4.660 0.074 0.000 0.303 125 W C 2.516 178.976 176.519 -0.098 0.000 1.208 125 W CA 1.654 58.914 57.345 -0.142 0.000 1.274 125 W CB -0.187 29.127 29.460 -0.244 0.000 1.138 125 W HN 0.376 nan 8.180 nan 0.000 0.515 126 Q N 0.127 119.997 119.800 0.117 0.000 2.096 126 Q HA -0.197 4.188 4.340 0.074 0.000 0.204 126 Q C 2.476 178.475 176.000 -0.002 0.000 0.982 126 Q CA 2.208 58.045 55.803 0.056 0.000 0.850 126 Q CB -0.722 28.034 28.738 0.031 0.000 0.901 126 Q HN 0.217 nan 8.270 nan 0.000 0.422 127 A N 1.207 124.027 122.820 0.001 0.000 1.877 127 A HA -0.102 4.263 4.320 0.074 0.000 0.216 127 A C 2.349 179.952 177.584 0.032 0.000 1.186 127 A CA 1.579 53.630 52.037 0.024 0.000 0.620 127 A CB -0.901 18.129 19.000 0.050 0.000 0.822 127 A HN 0.400 nan 8.150 nan 0.000 0.443 128 A N -0.299 122.469 122.820 -0.086 0.000 1.933 128 A HA -0.184 4.180 4.320 0.074 0.000 0.218 128 A C 1.903 179.356 177.584 -0.218 0.000 1.175 128 A CA 1.702 53.629 52.037 -0.184 0.000 0.628 128 A CB -0.549 18.235 19.000 -0.360 0.000 0.814 128 A HN 0.644 nan 8.150 nan 0.000 0.444 129 E N -0.323 119.726 120.200 -0.252 0.000 2.110 129 E HA -0.143 4.252 4.350 0.074 0.000 0.193 129 E C 1.093 177.666 176.600 -0.045 0.000 0.988 129 E CA 0.976 57.276 56.400 -0.168 0.000 0.804 129 E CB -0.002 29.651 29.700 -0.079 0.000 0.745 129 E HN 0.310 nan 8.360 nan 0.000 0.458 130 K N -0.488 119.931 120.400 0.033 0.000 2.458 130 K HA 0.082 4.446 4.320 0.074 0.000 0.194 130 K C 0.886 177.595 176.600 0.181 0.000 1.024 130 K CA 0.654 57.025 56.287 0.139 0.000 1.108 130 K CB 0.824 33.442 32.500 0.197 0.000 0.846 130 K HN 0.270 nan 8.250 nan 0.000 0.518 131 G N 0.973 109.795 108.800 0.037 0.000 2.136 131 G HA2 -0.280 3.724 3.960 0.074 0.000 0.242 131 G HA3 -0.280 3.724 3.960 0.074 0.000 0.242 131 G C -0.376 174.392 174.900 -0.220 0.000 0.989 131 G CA 0.033 45.067 45.100 -0.110 0.000 0.682 131 G HN 0.256 nan 8.290 nan 0.000 0.522 132 Y N -0.674 119.594 120.300 -0.053 0.000 2.528 132 Y HA 0.717 5.311 4.550 0.074 0.000 0.335 132 Y C 1.070 176.951 175.900 -0.032 0.000 1.093 132 Y CA -1.345 56.737 58.100 -0.031 0.000 1.134 132 Y CB 1.064 39.514 38.460 -0.016 0.000 1.253 132 Y HN 0.093 nan 8.280 nan 0.000 0.478 133 I N 1.618 122.273 120.570 0.142 0.000 2.395 133 I HA 0.399 4.614 4.170 0.074 0.000 0.289 133 I C 0.520 176.709 176.117 0.119 0.000 1.023 133 I CA -0.014 61.339 61.300 0.088 0.000 1.350 133 I CB 0.718 38.762 38.000 0.073 0.000 1.409 133 I HN 0.737 nan 8.210 nan 0.000 0.507 134 G N 7.315 116.171 108.800 0.092 0.000 2.470 134 G HA2 0.763 4.767 3.960 0.074 0.000 0.320 134 G HA3 0.763 4.767 3.960 0.074 0.000 0.320 134 G C -0.918 174.056 174.900 0.122 0.000 1.245 134 G CA -0.374 44.788 45.100 0.104 0.000 0.935 134 G HN 0.481 nan 8.290 nan 0.000 0.476 135 I N 1.332 121.991 120.570 0.149 0.000 2.569 135 I HA 0.497 4.711 4.170 0.074 0.000 0.290 135 I C -0.214 176.028 176.117 0.209 0.000 1.088 135 I CA -0.729 60.690 61.300 0.198 0.000 1.047 135 I CB 2.300 40.434 38.000 0.224 0.000 1.237 135 I HN 0.763 nan 8.210 nan 0.000 0.421 136 C N 3.066 122.530 119.300 0.273 0.000 3.285 136 C HA 0.893 5.397 4.460 0.074 0.000 0.325 136 C C -1.455 173.830 174.990 0.492 0.000 1.304 136 C CA -0.742 58.392 59.018 0.195 0.000 1.319 136 C CB 0.822 28.662 27.740 0.167 0.000 1.640 136 C HN 1.068 nan 8.230 nan 0.000 0.477 137 W N 0.476 121.865 121.300 0.148 0.000 2.959 137 W HA 0.834 5.538 4.660 0.073 0.000 0.358 137 W C -1.062 175.192 176.519 -0.443 0.000 1.228 137 W CA -0.372 57.018 57.345 0.075 0.000 1.183 137 W CB 0.666 30.121 29.460 -0.009 0.000 1.467 137 W HN 1.065 nan 8.180 nan 0.000 0.578 138 T N 1.091 115.464 114.554 -0.301 0.000 2.821 138 T HA 0.446 4.841 4.350 0.074 0.000 0.306 138 T C -1.132 173.423 174.700 -0.241 0.000 1.313 138 T CA -0.609 61.114 62.100 -0.628 0.000 1.012 138 T CB 0.941 68.944 68.868 -1.443 0.000 1.298 138 T HN 0.929 nan 8.240 nan 0.000 0.502 139 N N 0.833 119.404 118.700 -0.216 0.000 2.671 139 N HA 0.829 5.614 4.740 0.074 0.000 0.303 139 N C -0.519 174.906 175.510 -0.142 0.000 1.277 139 N CA -0.257 52.731 53.050 -0.103 0.000 0.933 139 N CB 1.214 39.675 38.487 -0.043 0.000 1.190 139 N HN 0.868 nan 8.380 nan 0.000 0.600 140 S N -1.742 113.919 115.700 -0.065 0.000 2.790 140 S HA 0.493 5.008 4.470 0.074 0.000 0.292 140 S C -0.679 173.914 174.600 -0.011 0.000 1.197 140 S CA -1.035 57.145 58.200 -0.034 0.000 0.851 140 S CB 0.304 63.516 63.200 0.020 0.000 1.217 140 S HN 0.661 nan 8.310 nan 0.000 0.526 141 I N 1.408 121.983 120.570 0.008 0.000 2.764 141 I HA 0.579 4.794 4.170 0.074 0.000 0.294 141 I C 0.718 176.851 176.117 0.026 0.000 1.045 141 I CA -0.697 60.600 61.300 -0.006 0.000 1.340 141 I CB 1.212 39.200 38.000 -0.020 0.000 1.436 141 I HN 0.975 nan 8.210 nan 0.000 0.567 142 A N 7.155 129.986 122.820 0.018 0.000 2.526 142 A HA 0.399 4.764 4.320 0.074 0.000 0.267 142 A C -0.229 177.395 177.584 0.067 0.000 1.095 142 A CA 0.254 52.316 52.037 0.041 0.000 0.775 142 A CB -0.735 18.282 19.000 0.027 0.000 1.036 142 A HN 0.712 nan 8.150 nan 0.000 0.510 146 P HA -0.015 nan 4.420 nan 0.000 0.272 146 P C -0.032 177.383 177.300 0.191 0.000 1.230 146 P CA -0.204 62.983 63.100 0.145 0.000 0.788 146 P CB 1.153 32.915 31.700 0.103 0.000 0.949 147 W N 1.623 122.977 121.300 0.090 0.000 2.347 147 W HA 0.182 4.886 4.660 0.073 0.000 0.333 147 W C 0.874 177.443 176.519 0.083 0.000 1.383 147 W CA 1.694 59.115 57.345 0.128 0.000 1.283 147 W CB 0.026 29.620 29.460 0.223 0.000 1.253 147 W HN 0.865 nan 8.180 nan 0.000 0.563 148 G N 2.921 111.336 108.800 -0.642 0.000 2.195 148 G HA2 -0.116 3.888 3.960 0.074 0.000 0.224 148 G HA3 -0.116 3.888 3.960 0.074 0.000 0.224 148 G C -0.253 174.472 174.900 -0.291 0.000 0.990 148 G CA 0.071 44.888 45.100 -0.471 0.000 0.639 148 G HN 1.071 nan 8.290 nan 0.000 0.514 149 A N -0.289 122.394 122.820 -0.227 0.000 2.344 149 A HA 0.900 5.264 4.320 0.074 0.000 0.307 149 A C 0.820 178.294 177.584 -0.184 0.000 1.151 149 A CA 0.403 52.347 52.037 -0.155 0.000 0.842 149 A CB 0.990 19.948 19.000 -0.070 0.000 1.350 149 A HN 0.782 nan 8.150 nan 0.000 0.459 150 K N -0.399 119.921 120.400 -0.133 0.000 2.481 150 K HA 0.266 4.631 4.320 0.074 0.000 0.210 150 K C 0.065 176.633 176.600 -0.054 0.000 1.161 150 K CA -0.004 56.206 56.287 -0.128 0.000 1.023 150 K CB 0.712 33.130 32.500 -0.137 0.000 0.971 150 K HN 0.599 nan 8.250 nan 0.000 0.577 151 E N 1.470 121.649 120.200 -0.034 0.000 2.191 151 E HA 0.217 4.612 4.350 0.074 0.000 0.278 151 E C -0.974 175.635 176.600 0.015 0.000 0.972 151 E CA -0.845 55.552 56.400 -0.005 0.000 0.804 151 E CB 1.290 30.985 29.700 -0.009 0.000 1.110 151 E HN 0.196 nan 8.360 nan 0.000 0.394 152 C N 4.868 124.189 119.300 0.035 0.000 2.657 152 C HA 0.200 4.705 4.460 0.074 0.000 0.404 152 C C 1.124 176.139 174.990 0.041 0.000 1.369 152 C CA -0.311 58.739 59.018 0.054 0.000 1.665 152 C CB -0.934 26.850 27.740 0.073 0.000 2.453 152 C HN 0.679 nan 8.230 nan 0.000 0.599 153 R N 2.106 122.632 120.500 0.044 0.000 2.541 153 R HA 0.307 4.692 4.340 0.074 0.000 0.332 153 R C 0.007 176.331 176.300 0.040 0.000 0.951 153 R CA 0.166 56.286 56.100 0.034 0.000 1.136 153 R CB 0.022 30.338 30.300 0.027 0.000 1.449 153 R HN 0.861 nan 8.270 nan 0.000 0.531 154 I N -3.382 117.221 120.570 0.055 0.000 3.042 154 I HA 0.808 5.022 4.170 0.074 0.000 0.310 154 I C 0.014 176.169 176.117 0.064 0.000 1.117 154 I CA -1.361 59.971 61.300 0.054 0.000 1.003 154 I CB 2.194 40.231 38.000 0.061 0.000 1.228 154 I HN -0.118 nan 8.210 nan 0.000 0.443 155 G N 0.571 109.401 108.800 0.051 0.000 2.488 155 G HA2 0.441 4.445 3.960 0.074 0.000 0.318 155 G HA3 0.441 4.445 3.960 0.074 0.000 0.318 155 G C 0.654 175.596 174.900 0.070 0.000 1.188 155 G CA 0.037 45.175 45.100 0.062 0.000 0.944 155 G HN 0.842 nan 8.290 nan 0.000 0.495 156 T N -2.022 112.591 114.554 0.098 0.000 3.055 156 T HA -0.053 4.342 4.350 0.074 0.000 0.265 156 T C 0.935 175.675 174.700 0.067 0.000 1.111 156 T CA 0.386 62.546 62.100 0.100 0.000 1.118 156 T CB -0.578 68.389 68.868 0.165 0.000 0.909 156 T HN 0.705 nan 8.240 nan 0.000 0.501 157 N N 2.760 121.483 118.700 0.038 0.000 2.837 157 N HA -0.110 4.675 4.740 0.074 0.000 0.293 157 N C -2.685 172.859 175.510 0.055 0.000 1.035 157 N CA -0.569 52.490 53.050 0.014 0.000 0.831 157 N CB -0.668 37.818 38.487 -0.002 0.000 0.957 157 N HN 0.424 nan 8.380 nan 0.000 0.594 158 P HA -0.012 nan 4.420 nan 0.000 0.264 158 P C -0.411 177.049 177.300 0.267 0.000 1.183 158 P CA -0.083 63.140 63.100 0.204 0.000 0.763 158 P CB 0.580 32.469 31.700 0.316 0.000 0.807 159 L N 5.199 126.539 121.223 0.195 0.000 2.313 159 L HA 0.540 4.925 4.340 0.074 0.000 0.283 159 L C -1.116 175.880 176.870 0.210 0.000 1.013 159 L CA -0.449 54.514 54.840 0.205 0.000 0.816 159 L CB 0.887 42.971 42.059 0.042 0.000 1.236 159 L HN 0.136 nan 8.230 nan 0.000 0.419 160 I N 5.481 126.209 120.570 0.263 0.000 2.474 160 I HA 0.598 4.812 4.170 0.074 0.000 0.294 160 I C -0.753 175.469 176.117 0.175 0.000 1.005 160 I CA -0.483 60.931 61.300 0.190 0.000 1.113 160 I CB 2.141 40.230 38.000 0.149 0.000 1.289 160 I HN 0.266 nan 8.210 nan 0.000 0.436 161 V N 5.226 125.219 119.914 0.133 0.000 2.488 161 V HA 0.818 4.983 4.120 0.074 0.000 0.293 161 V C -0.414 175.737 176.094 0.095 0.000 1.027 161 V CA -0.619 61.749 62.300 0.114 0.000 0.862 161 V CB 1.541 33.419 31.823 0.092 0.000 1.008 161 V HN 0.831 nan 8.190 nan 0.000 0.428 162 A N 6.392 129.260 122.820 0.079 0.000 2.342 162 A HA 0.949 5.314 4.320 0.074 0.000 0.323 162 A C -0.970 176.622 177.584 0.013 0.000 1.125 162 A CA -0.545 51.519 52.037 0.044 0.000 0.785 162 A CB 1.149 20.161 19.000 0.020 0.000 1.221 162 A HN 0.581 nan 8.150 nan 0.000 0.463 163 I N 3.113 123.676 120.570 -0.011 0.000 2.441 163 I HA 0.355 4.569 4.170 0.074 0.000 0.295 163 I C -2.100 173.968 176.117 -0.081 0.000 0.994 163 I CA -2.442 58.845 61.300 -0.022 0.000 1.144 163 I CB 1.769 39.773 38.000 0.006 0.000 1.314 163 I HN 0.411 nan 8.210 nan 0.000 0.445 164 P HA 0.044 nan 4.420 nan 0.000 0.228 164 P C 0.026 177.263 177.300 -0.104 0.000 1.748 164 P CA 0.055 63.082 63.100 -0.122 0.000 0.909 164 P CB -0.326 31.314 31.700 -0.101 0.000 1.882 165 S N -0.715 114.931 115.700 -0.090 0.000 2.707 165 S HA 0.535 5.050 4.470 0.074 0.000 0.276 165 S C 0.069 174.616 174.600 -0.089 0.000 1.179 165 S CA -0.406 57.760 58.200 -0.057 0.000 0.992 165 S CB 0.586 63.788 63.200 0.003 0.000 1.030 165 S HN 0.045 nan 8.310 nan 0.000 0.554 166 T N 3.203 117.718 114.554 -0.065 0.000 2.842 166 T HA 0.531 4.925 4.350 0.074 0.000 0.308 166 T C -2.200 172.444 174.700 -0.093 0.000 1.041 166 T CA -0.826 61.222 62.100 -0.085 0.000 0.964 166 T CB 0.972 69.805 68.868 -0.058 0.000 0.972 166 T HN 0.649 nan 8.240 nan 0.000 0.460 167 P HA 0.425 nan 4.420 nan 0.000 0.277 167 P C -0.117 177.033 177.300 -0.250 0.000 1.271 167 P CA -0.727 62.221 63.100 -0.252 0.000 0.795 167 P CB 1.026 32.521 31.700 -0.342 0.000 1.101 168 I N 0.489 120.909 120.570 -0.250 0.000 2.668 168 I HA -0.008 4.206 4.170 0.074 0.000 0.285 168 I C 1.022 177.137 176.117 -0.003 0.000 1.168 168 I CA 0.794 61.925 61.300 -0.281 0.000 1.424 168 I CB 0.026 37.529 38.000 -0.830 0.000 1.377 168 I HN 0.343 nan 8.210 nan 0.000 0.560 179 S N 1.444 117.228 115.700 0.140 0.000 2.593 179 S HA 0.242 4.756 4.470 0.074 0.000 0.269 179 S C 0.737 175.384 174.600 0.078 0.000 1.334 179 S CA -0.326 57.947 58.200 0.121 0.000 1.015 179 S CB 0.660 64.010 63.200 0.249 0.000 0.912 179 S HN 0.560 nan 8.310 nan 0.000 0.541 180 Y N 1.863 122.263 120.300 0.165 0.000 2.256 180 Y HA 0.084 4.658 4.550 0.041 0.000 0.288 180 Y C 2.140 178.088 175.900 0.080 0.000 1.155 180 Y CA 1.162 59.334 58.100 0.120 0.000 1.203 180 Y CB -1.043 37.489 38.460 0.121 0.000 0.980 180 Y HN 0.916 nan 8.280 nan 0.000 0.530 184 E N 1.209 121.442 120.200 0.054 0.000 2.077 184 E HA -0.157 4.237 4.350 0.074 0.000 0.193 184 E C 1.862 178.483 176.600 0.035 0.000 0.989 184 E CA 1.872 58.306 56.400 0.056 0.000 0.800 184 E CB 0.273 30.023 29.700 0.084 0.000 0.746 184 E HN 0.281 nan 8.360 nan 0.000 0.452 185 V N 2.065 122.000 119.914 0.035 0.000 2.332 185 V HA -0.270 3.894 4.120 0.074 0.000 0.248 185 V C 2.077 178.165 176.094 -0.010 0.000 1.055 185 V CA 1.861 64.175 62.300 0.023 0.000 1.038 185 V CB -0.561 31.288 31.823 0.044 0.000 0.651 185 V HN 0.348 nan 8.190 nan 0.000 0.450 186 N N -0.117 118.565 118.700 -0.030 0.000 2.270 186 N HA -0.125 4.660 4.740 0.074 0.000 0.181 186 N C 2.019 177.498 175.510 -0.052 0.000 1.016 186 N CA 1.108 54.122 53.050 -0.061 0.000 0.870 186 N CB -0.216 38.194 38.487 -0.129 0.000 0.979 186 N HN 0.491 nan 8.380 nan 0.000 0.431 187 R N 1.171 121.649 120.500 -0.035 0.000 2.073 187 R HA 0.052 4.436 4.340 0.074 0.000 0.229 187 R C 2.186 178.480 176.300 -0.010 0.000 1.120 187 R CA 0.671 56.759 56.100 -0.021 0.000 0.967 187 R CB -0.153 30.145 30.300 -0.002 0.000 0.862 187 R HN 0.103 nan 8.270 nan 0.000 0.436 188 L N 0.305 121.527 121.223 -0.001 0.000 2.083 188 L HA -0.063 4.321 4.340 0.074 0.000 0.209 188 L C 2.535 179.397 176.870 -0.014 0.000 1.083 188 L CA 1.229 56.071 54.840 0.003 0.000 0.752 188 L CB -0.450 41.617 42.059 0.014 0.000 0.899 188 L HN 0.310 nan 8.230 nan 0.000 0.433 189 A N -0.036 122.768 122.820 -0.027 0.000 2.167 189 A HA 0.221 4.585 4.320 0.074 0.000 0.214 189 A C 1.423 178.988 177.584 -0.031 0.000 1.151 189 A CA 0.666 52.681 52.037 -0.037 0.000 0.735 189 A CB -0.702 18.270 19.000 -0.047 0.000 0.802 189 A HN 0.482 nan 8.150 nan 0.000 0.467 190 G N 0.371 109.154 108.800 -0.027 0.000 2.460 190 G HA2 -0.107 3.897 3.960 0.074 0.000 0.259 190 G HA3 -0.107 3.897 3.960 0.074 0.000 0.259 190 G C -0.162 174.719 174.900 -0.032 0.000 0.959 190 G CA 0.428 45.513 45.100 -0.026 0.000 1.330 190 G HN 1.497 nan 8.290 nan 0.000 0.451 191 R N -0.402 120.073 120.500 -0.042 0.000 2.765 191 R HA 0.556 4.941 4.340 0.074 0.000 0.277 191 R C -0.935 175.324 176.300 -0.067 0.000 1.028 191 R CA -1.255 54.816 56.100 -0.047 0.000 0.860 191 R CB 0.503 30.776 30.300 -0.044 0.000 1.270 191 R HN 0.169 nan 8.270 nan 0.000 0.484 192 Q N 0.742 120.503 119.800 -0.066 0.000 2.256 192 Q HA 0.364 4.748 4.340 0.074 0.000 0.232 192 Q C -0.318 175.608 176.000 -0.124 0.000 0.965 192 Q CA -0.842 54.908 55.803 -0.088 0.000 0.908 192 Q CB 0.836 29.537 28.738 -0.063 0.000 1.209 192 Q HN 0.404 nan 8.270 nan 0.000 0.489 193 L N 3.696 124.807 121.223 -0.185 0.000 2.397 193 L HA 0.113 4.498 4.340 0.074 0.000 0.271 193 L C -1.123 175.695 176.870 -0.086 0.000 1.148 193 L CA -0.977 53.697 54.840 -0.276 0.000 0.825 193 L CB 0.069 41.830 42.059 -0.496 0.000 1.117 193 L HN 0.497 nan 8.230 nan 0.000 0.456 194 P HA -0.067 nan 4.420 nan 0.000 0.222 194 P C -0.057 177.300 177.300 0.096 0.000 1.147 194 P CA 1.025 64.172 63.100 0.079 0.000 0.790 194 P CB 0.265 32.044 31.700 0.131 0.000 0.780 195 V N -5.054 114.960 119.914 0.167 0.000 3.181 195 V HA 0.467 4.632 4.120 0.074 0.000 0.307 195 V C -0.935 175.240 176.094 0.135 0.000 1.310 195 V CA -1.322 61.056 62.300 0.131 0.000 1.067 195 V CB 0.902 32.790 31.823 0.110 0.000 1.081 195 V HN -0.345 nan 8.190 nan 0.000 0.453 196 D N 1.487 121.922 120.400 0.059 0.000 2.472 196 D HA 0.282 4.967 4.640 0.074 0.000 0.248 196 D C 1.029 177.367 176.300 0.064 0.000 1.174 196 D CA 1.269 55.269 54.000 -0.000 0.000 0.883 196 D CB 1.528 42.284 40.800 -0.074 0.000 1.149 196 D HN 0.986 nan 8.370 nan 0.000 0.488 197 G N 1.586 110.403 108.800 0.029 0.000 2.744 197 G HA2 0.406 4.411 3.960 0.074 0.000 0.211 197 G HA3 0.406 4.411 3.960 0.074 0.000 0.211 197 G C 0.698 175.612 174.900 0.024 0.000 1.146 197 G CA 0.476 45.629 45.100 0.089 0.000 0.787 197 G HN 0.746 nan 8.290 nan 0.000 0.534 198 G N -1.172 107.593 108.800 -0.057 0.000 2.324 198 G HA2 0.362 4.366 3.960 0.074 0.000 0.293 198 G HA3 0.362 4.366 3.960 0.074 0.000 0.293 198 G C -1.659 173.179 174.900 -0.104 0.000 1.297 198 G CA -1.136 43.947 45.100 -0.029 0.000 0.853 198 G HN 0.034 nan 8.290 nan 0.000 0.535 199 F N 2.050 122.038 119.950 0.063 0.000 2.390 199 F HA 0.381 4.939 4.527 0.051 0.000 0.361 199 F C 0.785 176.612 175.800 0.046 0.000 1.124 199 F CA -0.615 57.420 58.000 0.059 0.000 1.149 199 F CB 0.922 39.957 39.000 0.059 0.000 1.160 199 F HN 0.523 nan 8.300 nan 0.000 0.501 200 D N 1.887 122.387 120.400 0.165 0.000 2.449 200 D HA 0.002 4.686 4.640 0.074 0.000 0.236 200 D C -0.255 176.119 176.300 0.122 0.000 1.149 200 D CA -0.603 53.466 54.000 0.114 0.000 0.878 200 D CB 0.414 41.256 40.800 0.070 0.000 1.198 200 D HN 0.522 nan 8.370 nan 0.000 0.446 201 D N 1.566 122.021 120.400 0.092 0.000 2.877 201 D HA -0.189 4.495 4.640 0.074 0.000 0.220 201 D C 0.377 176.717 176.300 0.066 0.000 1.089 201 D CA 0.623 54.667 54.000 0.073 0.000 0.811 201 D CB 0.091 40.923 40.800 0.055 0.000 1.162 201 D HN 0.892 nan 8.370 nan 0.000 0.513 202 E N -0.105 120.128 120.200 0.055 0.000 2.257 202 E HA -0.243 4.152 4.350 0.074 0.000 0.224 202 E C 0.082 176.717 176.600 0.059 0.000 1.286 202 E CA 0.961 57.386 56.400 0.043 0.000 0.716 202 E CB -1.779 27.939 29.700 0.029 0.000 1.159 202 E HN 0.703 nan 8.360 nan 0.000 0.367 203 G N -0.061 108.796 108.800 0.095 0.000 3.085 203 G HA2 0.460 4.464 3.960 0.074 0.000 0.264 203 G HA3 0.460 4.464 3.960 0.074 0.000 0.264 203 G C -0.718 174.295 174.900 0.190 0.000 1.206 203 G CA -0.273 44.894 45.100 0.111 0.000 0.809 203 G HN 0.141 nan 8.290 nan 0.000 0.592 204 N N -0.706 118.097 118.700 0.172 0.000 2.823 204 N HA 0.429 5.213 4.740 0.074 0.000 0.324 204 N C -0.139 175.422 175.510 0.085 0.000 1.336 204 N CA -0.670 52.508 53.050 0.212 0.000 0.861 204 N CB 0.217 38.777 38.487 0.121 0.000 1.157 204 N HN 0.164 nan 8.380 nan 0.000 0.585 205 L N 0.338 121.496 121.223 -0.108 0.000 2.482 205 L HA 0.214 4.598 4.340 0.074 0.000 0.273 205 L C 1.045 177.852 176.870 -0.105 0.000 1.228 205 L CA 1.044 55.719 54.840 -0.274 0.000 0.827 205 L CB -0.024 41.877 42.059 -0.263 0.000 1.099 205 L HN 0.719 nan 8.230 nan 0.000 0.494 206 T N 0.767 115.259 114.554 -0.103 0.000 2.802 206 T HA 0.375 4.770 4.350 0.074 0.000 0.311 206 T C -0.040 174.624 174.700 -0.060 0.000 1.405 206 T CA -0.611 61.458 62.100 -0.052 0.000 1.016 206 T CB 1.204 70.059 68.868 -0.021 0.000 1.352 206 T HN 0.655 nan 8.240 nan 0.000 0.498 207 K N 0.995 121.362 120.400 -0.056 0.000 2.478 207 K HA 0.259 4.623 4.320 0.074 0.000 0.205 207 K C -0.237 176.303 176.600 -0.099 0.000 1.033 207 K CA -0.405 55.833 56.287 -0.082 0.000 1.091 207 K CB 0.682 33.143 32.500 -0.065 0.000 0.844 207 K HN 0.319 nan 8.250 nan 0.000 0.507 208 E N 1.706 121.865 120.200 -0.069 0.000 2.044 208 E HA 0.111 4.506 4.350 0.074 0.000 0.282 208 E C -2.125 174.436 176.600 -0.065 0.000 1.031 208 E CA -2.375 53.989 56.400 -0.059 0.000 0.824 208 E CB 1.453 31.137 29.700 -0.027 0.000 1.076 208 E HN -0.059 nan 8.360 nan 0.000 0.395 209 P HA -0.154 nan 4.420 nan 0.000 0.213 209 P C 1.246 178.536 177.300 -0.016 0.000 1.170 209 P CA 1.565 64.615 63.100 -0.084 0.000 0.902 209 P CB 0.243 31.883 31.700 -0.099 0.000 0.789 210 G N -0.413 108.384 108.800 -0.005 0.000 2.469 210 G HA2 -0.272 3.732 3.960 0.074 0.000 0.219 210 G HA3 -0.272 3.732 3.960 0.074 0.000 0.219 210 G C 1.595 176.516 174.900 0.036 0.000 1.150 210 G CA 1.149 46.261 45.100 0.021 0.000 0.763 210 G HN 0.174 nan 8.290 nan 0.000 0.561 211 V N 1.199 121.128 119.914 0.025 0.000 2.358 211 V HA -0.129 4.036 4.120 0.074 0.000 0.246 211 V C 2.770 178.901 176.094 0.062 0.000 1.047 211 V CA 1.518 63.841 62.300 0.039 0.000 1.035 211 V CB -0.404 31.436 31.823 0.028 0.000 0.658 211 V HN 0.418 nan 8.190 nan 0.000 0.452 212 I N 0.124 120.727 120.570 0.054 0.000 2.361 212 I HA -0.219 3.996 4.170 0.074 0.000 0.251 212 I C 2.458 178.667 176.117 0.154 0.000 1.133 212 I CA 1.511 62.859 61.300 0.080 0.000 1.413 212 I CB -0.479 37.536 38.000 0.025 0.000 1.073 212 I HN 0.387 nan 8.210 nan 0.000 0.424 213 E N 0.779 121.076 120.200 0.161 0.000 2.268 213 E HA -0.154 4.241 4.350 0.074 0.000 0.195 213 E C 1.954 178.654 176.600 0.168 0.000 0.995 213 E CA 0.605 57.151 56.400 0.244 0.000 0.836 213 E CB 0.119 29.925 29.700 0.178 0.000 0.763 213 E HN 0.390 nan 8.360 nan 0.000 0.491 214 K N 1.241 121.710 120.400 0.116 0.000 1.979 214 K HA -0.110 4.254 4.320 0.074 0.000 0.213 214 K C 1.769 178.423 176.600 0.090 0.000 1.036 214 K CA 1.660 57.997 56.287 0.082 0.000 0.954 214 K CB -0.935 31.603 32.500 0.063 0.000 0.743 214 K HN 0.298 nan 8.250 nan 0.000 0.443 215 N N 1.133 119.890 118.700 0.096 0.000 2.573 215 N HA -0.088 4.697 4.740 0.074 0.000 0.187 215 N C -0.178 175.408 175.510 0.127 0.000 1.107 215 N CA 0.127 53.234 53.050 0.094 0.000 0.918 215 N CB -0.076 38.465 38.487 0.089 0.000 0.966 215 N HN 0.116 nan 8.380 nan 0.000 0.448 216 R N -0.755 119.855 120.500 0.185 0.000 3.863 216 R HA -0.127 4.257 4.340 0.074 0.000 0.313 216 R C -0.455 175.983 176.300 0.230 0.000 1.202 216 R CA 0.327 56.599 56.100 0.286 0.000 0.852 216 R CB -1.399 29.044 30.300 0.239 0.000 1.292 216 R HN 0.335 nan 8.270 nan 0.000 0.519 217 R N 1.795 122.404 120.500 0.182 0.000 4.464 217 R HA 0.104 4.488 4.340 0.074 0.000 0.229 217 R C 0.703 177.133 176.300 0.216 0.000 1.916 217 R CA -0.022 56.191 56.100 0.188 0.000 1.601 217 R CB -0.650 29.770 30.300 0.200 0.000 1.315 217 R HN 0.430 nan 8.270 nan 0.000 0.725 218 I N -0.813 119.846 120.570 0.149 0.000 2.752 218 I HA -0.017 4.197 4.170 0.074 0.000 0.289 218 I C 0.414 176.617 176.117 0.144 0.000 1.197 218 I CA -0.443 60.897 61.300 0.067 0.000 1.432 218 I CB 0.192 38.124 38.000 -0.114 0.000 1.359 218 I HN -0.097 nan 8.210 nan 0.000 0.571 219 L N 9.038 130.337 121.223 0.127 0.000 2.360 219 L HA 0.496 4.880 4.340 0.074 0.000 0.276 219 L C -2.190 174.704 176.870 0.039 0.000 1.121 219 L CA -1.068 53.859 54.840 0.146 0.000 0.845 219 L CB -0.054 41.992 42.059 -0.022 0.000 1.143 219 L HN 0.514 nan 8.230 nan 0.000 0.452 223 Y N -1.221 118.704 120.300 -0.625 0.000 2.817 223 Y HA -0.433 4.161 4.550 0.074 0.000 0.471 223 Y C 2.330 177.652 175.900 -0.964 0.000 1.142 223 Y CA 2.373 59.906 58.100 -0.945 0.000 2.725 223 Y CB -1.403 36.150 38.460 -1.511 0.000 1.169 223 Y HN 0.535 nan 8.280 nan 0.000 0.619 224 W N 0.852 121.559 121.300 -0.988 0.000 2.525 224 W HA 0.130 4.833 4.660 0.073 0.000 0.259 224 W C 1.646 178.011 176.519 -0.257 0.000 1.253 224 W CA 1.148 58.071 57.345 -0.703 0.000 1.262 224 W CB -0.525 28.485 29.460 -0.752 0.000 1.122 224 W HN 0.146 nan 8.180 nan 0.000 0.607 225 K N 0.719 120.829 120.400 -0.482 0.000 2.044 225 K HA 0.039 4.404 4.320 0.074 0.000 0.204 225 K C 2.596 179.104 176.600 -0.153 0.000 1.049 225 K CA 1.381 57.532 56.287 -0.226 0.000 0.945 225 K CB -0.825 31.494 32.500 -0.301 0.000 0.724 225 K HN 0.314 nan 8.250 nan 0.000 0.440 226 G N 0.646 109.325 108.800 -0.200 0.000 2.408 226 G HA2 -0.260 3.744 3.960 0.074 0.000 0.217 226 G HA3 -0.260 3.744 3.960 0.074 0.000 0.217 226 G C 1.538 176.409 174.900 -0.049 0.000 1.150 226 G CA 1.000 46.023 45.100 -0.128 0.000 0.776 226 G HN 0.288 nan 8.290 nan 0.000 0.542 227 S N 0.387 116.087 115.700 -0.001 0.000 2.348 227 S HA 0.134 4.649 4.470 0.074 0.000 0.221 227 S C 1.761 176.403 174.600 0.070 0.000 1.033 227 S CA 1.232 59.487 58.200 0.091 0.000 1.010 227 S CB -0.852 62.488 63.200 0.233 0.000 0.891 227 S HN 0.543 nan 8.310 nan 0.000 0.442 231 I N 3.405 123.966 120.570 -0.015 0.000 2.179 231 I HA -0.120 4.095 4.170 0.074 0.000 0.242 231 I C 2.436 178.541 176.117 -0.020 0.000 1.088 231 I CA 1.934 63.233 61.300 -0.001 0.000 1.357 231 I CB -0.384 37.629 38.000 0.022 0.000 1.051 231 I HN 0.465 nan 8.210 nan 0.000 0.409 232 V N -0.839 119.046 119.914 -0.048 0.000 2.427 232 V HA -0.206 3.959 4.120 0.074 0.000 0.248 232 V C 2.248 178.283 176.094 -0.099 0.000 1.051 232 V CA 1.402 63.665 62.300 -0.062 0.000 1.048 232 V CB -0.988 30.788 31.823 -0.080 0.000 0.666 232 V HN 0.349 nan 8.190 nan 0.000 0.456 233 L N 0.484 121.588 121.223 -0.198 0.000 2.093 233 L HA -0.019 4.366 4.340 0.074 0.000 0.208 233 L C 1.698 178.593 176.870 0.042 0.000 1.085 233 L CA 1.465 56.110 54.840 -0.326 0.000 0.755 233 L CB -0.640 41.077 42.059 -0.571 0.000 0.904 233 L HN 0.468 nan 8.230 nan 0.000 0.435 237 A N 1.025 124.000 122.820 0.258 0.000 1.908 237 A HA -0.156 4.208 4.320 0.074 0.000 0.218 237 A C 2.154 179.749 177.584 0.018 0.000 1.181 237 A CA 2.912 54.989 52.037 0.066 0.000 0.627 237 A CB -0.943 18.092 19.000 0.058 0.000 0.818 237 A HN 0.449 nan 8.150 nan 0.000 0.445 238 T N 0.546 115.126 114.554 0.043 0.000 2.674 238 T HA -0.093 4.302 4.350 0.074 0.000 0.265 238 T C 1.863 176.576 174.700 0.022 0.000 1.039 238 T CA 1.536 63.649 62.100 0.021 0.000 1.150 238 T CB -0.428 68.455 68.868 0.024 0.000 0.864 238 T HN 0.367 nan 8.240 nan 0.000 0.427 239 L N 0.519 121.763 121.223 0.036 0.000 1.994 239 L HA -0.038 4.347 4.340 0.074 0.000 0.208 239 L C 2.577 179.463 176.870 0.026 0.000 1.071 239 L CA 1.269 56.128 54.840 0.032 0.000 0.745 239 L CB -0.689 41.395 42.059 0.041 0.000 0.892 239 L HN 0.239 nan 8.230 nan 0.000 0.431 240 L N -1.073 120.167 121.223 0.029 0.000 2.201 240 L HA -0.141 4.243 4.340 0.074 0.000 0.212 240 L C 2.308 179.184 176.870 0.012 0.000 1.105 240 L CA 0.897 55.748 54.840 0.018 0.000 0.775 240 L CB -0.401 41.664 42.059 0.011 0.000 0.913 240 L HN 0.200 nan 8.230 nan 0.000 0.440 241 S N -1.565 114.138 115.700 0.004 0.000 2.548 241 S HA -0.046 4.468 4.470 0.074 0.000 0.215 241 S C 0.460 175.069 174.600 0.015 0.000 0.976 241 S CA -0.077 58.130 58.200 0.011 0.000 0.908 241 S CB -0.064 63.132 63.200 -0.006 0.000 0.781 241 S HN 0.431 nan 8.310 nan 0.000 0.519 242 D N 1.410 121.817 120.400 0.012 0.000 2.686 242 D HA -0.123 4.561 4.640 0.074 0.000 0.235 242 D C 0.240 176.546 176.300 0.010 0.000 1.160 242 D CA 0.928 54.934 54.000 0.011 0.000 0.645 242 D CB -1.250 39.555 40.800 0.009 0.000 1.039 242 D HN 0.486 nan 8.370 nan 0.000 0.423 243 G N -1.021 107.783 108.800 0.007 0.000 3.119 243 G HA2 0.771 4.775 3.960 0.074 0.000 0.206 243 G HA3 0.771 4.775 3.960 0.074 0.000 0.206 243 G C -0.612 174.288 174.900 -0.001 0.000 1.313 243 G CA -0.026 45.077 45.100 0.005 0.000 1.010 243 G HN 0.595 nan 8.290 nan 0.000 0.578 244 A N -0.139 122.676 122.820 -0.008 0.000 2.309 244 A HA 0.646 5.011 4.320 0.074 0.000 0.298 244 A C 0.729 178.299 177.584 -0.023 0.000 1.165 244 A CA 0.215 52.242 52.037 -0.017 0.000 0.821 244 A CB 0.407 19.391 19.000 -0.027 0.000 1.102 244 A HN 1.464 nan 8.150 nan 0.000 0.500 245 S N 1.342 117.031 115.700 -0.017 0.000 2.713 245 S HA 0.384 4.898 4.470 0.074 0.000 0.277 245 S C 1.104 175.690 174.600 -0.024 0.000 1.168 245 S CA -0.101 58.091 58.200 -0.013 0.000 0.994 245 S CB 0.761 63.960 63.200 -0.001 0.000 1.054 245 S HN 0.667 nan 8.310 nan 0.000 0.555 246 V N 1.209 121.114 119.914 -0.016 0.000 2.380 246 V HA -0.205 3.959 4.120 0.074 0.000 0.251 246 V C 2.937 179.019 176.094 -0.020 0.000 1.063 246 V CA 2.442 64.732 62.300 -0.017 0.000 1.055 246 V CB -1.816 30.007 31.823 0.001 0.000 0.657 246 V HN 0.979 nan 8.190 nan 0.000 0.455 247 A N -0.598 122.215 122.820 -0.012 0.000 1.898 247 A HA -0.260 4.105 4.320 0.074 0.000 0.216 247 A C 2.299 179.869 177.584 -0.023 0.000 1.181 247 A CA 1.939 53.968 52.037 -0.012 0.000 0.620 247 A CB -0.476 18.522 19.000 -0.004 0.000 0.819 247 A HN 0.617 nan 8.150 nan 0.000 0.442 248 E N -0.239 119.946 120.200 -0.026 0.000 2.031 248 E HA -0.133 4.262 4.350 0.074 0.000 0.193 248 E C 1.940 178.503 176.600 -0.061 0.000 0.994 248 E CA 1.485 57.865 56.400 -0.034 0.000 0.800 248 E CB -0.139 29.545 29.700 -0.027 0.000 0.752 248 E HN 0.297 nan 8.360 nan 0.000 0.447 249 V N 0.884 120.749 119.914 -0.080 0.000 2.287 249 V HA -0.294 3.870 4.120 0.074 0.000 0.248 249 V C 2.414 178.423 176.094 -0.140 0.000 1.053 249 V CA 2.307 64.522 62.300 -0.141 0.000 1.027 249 V CB -0.892 30.851 31.823 -0.135 0.000 0.646 249 V HN 0.404 nan 8.190 nan 0.000 0.447 250 T N -0.645 113.858 114.554 -0.085 0.000 2.746 250 T HA -0.242 4.152 4.350 0.074 0.000 0.267 250 T C 1.921 176.588 174.700 -0.055 0.000 1.039 250 T CA 1.675 63.737 62.100 -0.064 0.000 1.142 250 T CB -0.238 68.611 68.868 -0.032 0.000 0.866 250 T HN 0.554 nan 8.240 nan 0.000 0.444 251 Q N 0.570 120.343 119.800 -0.045 0.000 2.096 251 Q HA -0.035 4.350 4.340 0.074 0.000 0.197 251 Q C 0.720 176.700 176.000 -0.033 0.000 0.964 251 Q CA 0.893 56.677 55.803 -0.031 0.000 0.838 251 Q CB 0.186 28.912 28.738 -0.021 0.000 0.906 251 Q HN 0.427 nan 8.270 nan 0.000 0.444 252 D N 0.517 120.889 120.400 -0.047 0.000 2.738 252 D HA 0.215 4.899 4.640 0.074 0.000 0.246 252 D C -0.656 175.607 176.300 -0.061 0.000 1.270 252 D CA 0.080 54.059 54.000 -0.036 0.000 0.833 252 D CB 0.177 40.964 40.800 -0.021 0.000 1.040 252 D HN 0.055 nan 8.370 nan 0.000 0.487 253 N N -0.674 117.960 118.700 -0.109 0.000 2.367 253 N HA 0.030 4.815 4.740 0.074 0.000 0.278 253 N C 0.725 176.177 175.510 -0.097 0.000 1.117 253 N CA -0.317 52.610 53.050 -0.204 0.000 0.867 253 N CB 2.073 40.155 38.487 -0.675 0.000 1.649 253 N HN -0.155 nan 8.380 nan 0.000 0.479 254 S N -0.843 114.914 115.700 0.095 0.000 2.489 254 S HA 0.042 4.557 4.470 0.074 0.000 0.228 254 S C 0.406 175.075 174.600 0.115 0.000 0.995 254 S CA 0.909 59.187 58.200 0.130 0.000 0.934 254 S CB 0.307 63.618 63.200 0.184 0.000 0.771 254 S HN 0.648 nan 8.310 nan 0.000 0.522 255 D N 0.180 120.640 120.400 0.101 0.000 2.946 255 D HA 0.193 4.877 4.640 0.074 0.000 0.337 255 D C -1.691 174.564 176.300 -0.075 0.000 1.332 255 D CA -0.631 53.419 54.000 0.083 0.000 0.935 255 D CB 0.917 41.850 40.800 0.223 0.000 1.440 255 D HN 0.111 nan 8.370 nan 0.000 0.540 256 E N 1.033 121.262 120.200 0.048 0.000 1.814 256 E HA 0.317 4.712 4.350 0.074 0.000 0.264 256 E C -1.176 175.506 176.600 0.137 0.000 1.179 256 E CA -0.119 56.297 56.400 0.026 0.000 0.972 256 E CB -0.389 29.367 29.700 0.093 0.000 1.077 256 E HN 0.325 nan 8.360 nan 0.000 0.417 257 Y N -0.251 120.073 120.300 0.040 0.000 2.689 257 Y HA 0.547 5.141 4.550 0.074 0.000 0.333 257 Y C 0.526 176.439 175.900 0.021 0.000 1.208 257 Y CA -0.883 57.241 58.100 0.040 0.000 1.055 257 Y CB 0.611 39.094 38.460 0.038 0.000 1.304 257 Y HN 0.208 nan 8.280 nan 0.000 0.455 258 G N 0.975 109.919 108.800 0.240 0.000 2.160 258 G HA2 -0.280 3.725 3.960 0.074 0.000 0.244 258 G HA3 -0.280 3.725 3.960 0.074 0.000 0.244 258 G C -0.473 174.438 174.900 0.018 0.000 1.022 258 G CA 0.132 45.310 45.100 0.130 0.000 0.741 258 G HN 0.710 nan 8.290 nan 0.000 0.508 259 I N 0.951 121.523 120.570 0.003 0.000 3.138 259 I HA 0.481 4.695 4.170 0.074 0.000 0.288 259 I C 0.914 176.986 176.117 -0.075 0.000 1.148 259 I CA 0.389 61.653 61.300 -0.061 0.000 1.315 259 I CB 1.337 39.277 38.000 -0.100 0.000 1.426 259 I HN 0.134 nan 8.210 nan 0.000 0.615 260 S N 3.487 119.116 115.700 -0.119 0.000 2.482 260 S HA 0.661 5.175 4.470 0.074 0.000 0.303 260 S C -0.955 173.492 174.600 -0.255 0.000 1.091 260 S CA -0.773 57.349 58.200 -0.130 0.000 1.057 260 S CB 1.509 64.660 63.200 -0.082 0.000 1.031 260 S HN 0.467 nan 8.310 nan 0.000 0.485 261 Q N 1.615 121.229 119.800 -0.310 0.000 2.421 261 Q HA 0.604 4.989 4.340 0.074 0.000 0.280 261 Q C -1.377 174.191 176.000 -0.719 0.000 1.085 261 Q CA -0.941 54.509 55.803 -0.589 0.000 0.807 261 Q CB 1.935 30.310 28.738 -0.604 0.000 1.405 261 Q HN 0.409 nan 8.270 nan 0.000 0.419 262 I N 1.832 121.726 120.570 -1.126 0.000 2.498 262 I HA 0.452 4.666 4.170 0.074 0.000 0.290 262 I C -1.123 174.338 176.117 -1.093 0.000 1.032 262 I CA -0.576 60.061 61.300 -1.106 0.000 1.073 262 I CB 1.079 38.081 38.000 -1.664 0.000 1.251 262 I HN 0.571 nan 8.210 nan 0.000 0.426 263 F N 6.449 126.224 119.950 -0.291 0.000 2.477 263 F HA 0.591 5.163 4.527 0.075 0.000 0.335 263 F C 0.174 175.894 175.800 -0.133 0.000 1.130 263 F CA -0.511 57.392 58.000 -0.161 0.000 0.948 263 F CB 1.592 40.499 39.000 -0.156 0.000 1.154 263 F HN 0.139 nan 8.300 nan 0.000 0.439 264 I N 2.844 123.457 120.570 0.072 0.000 2.509 264 I HA 0.770 4.985 4.170 0.074 0.000 0.293 264 I C -0.643 175.527 176.117 0.090 0.000 1.020 264 I CA -0.948 60.392 61.300 0.066 0.000 1.088 264 I CB 2.078 40.123 38.000 0.075 0.000 1.267 264 I HN 0.675 nan 8.210 nan 0.000 0.430 265 A N 7.407 130.269 122.820 0.071 0.000 2.374 265 A HA 0.869 5.233 4.320 0.074 0.000 0.305 265 A C -0.949 176.721 177.584 0.142 0.000 1.053 265 A CA -0.429 51.654 52.037 0.078 0.000 0.726 265 A CB 1.094 20.059 19.000 -0.057 0.000 1.229 265 A HN 0.646 nan 8.150 nan 0.000 0.431 266 I N 1.572 122.266 120.570 0.206 0.000 2.436 266 I HA 0.303 4.517 4.170 0.074 0.000 0.289 266 I C 0.185 176.446 176.117 0.239 0.000 1.010 266 I CA -0.436 60.980 61.300 0.193 0.000 1.098 266 I CB 2.023 40.095 38.000 0.120 0.000 1.266 266 I HN 0.849 nan 8.210 nan 0.000 0.434 267 E N 4.354 124.679 120.200 0.209 0.000 2.360 267 E HA 0.206 4.601 4.350 0.074 0.000 0.269 267 E C -0.338 176.221 176.600 -0.067 0.000 1.022 267 E CA -0.164 56.245 56.400 0.013 0.000 0.887 267 E CB 1.453 31.192 29.700 0.065 0.000 0.990 267 E HN 0.484 nan 8.360 nan 0.000 0.426 268 V N 3.715 123.520 119.914 -0.181 0.000 2.911 268 V HA -0.076 4.089 4.120 0.074 0.000 0.237 268 V C 1.116 177.142 176.094 -0.114 0.000 1.156 268 V CA 0.515 62.743 62.300 -0.120 0.000 1.180 268 V CB -0.038 31.712 31.823 -0.123 0.000 0.932 268 V HN 0.685 nan 8.190 nan 0.000 0.483 269 D N 0.849 121.152 120.400 -0.161 0.000 2.315 269 D HA -0.167 4.517 4.640 0.074 0.000 0.211 269 D C 1.849 178.102 176.300 -0.079 0.000 0.977 269 D CA 1.115 55.043 54.000 -0.119 0.000 0.894 269 D CB -0.062 40.652 40.800 -0.142 0.000 0.910 269 D HN 0.415 nan 8.370 nan 0.000 0.490 270 K N -0.425 119.934 120.400 -0.068 0.000 2.379 270 K HA 0.177 4.541 4.320 0.074 0.000 0.194 270 K C 1.754 178.338 176.600 -0.028 0.000 1.031 270 K CA 0.016 56.279 56.287 -0.040 0.000 1.037 270 K CB 0.594 33.078 32.500 -0.026 0.000 0.824 270 K HN 0.136 nan 8.250 nan 0.000 0.516 271 L N 0.157 121.361 121.223 -0.031 0.000 2.515 271 L HA 0.312 4.696 4.340 0.074 0.000 0.223 271 L C 0.677 177.533 176.870 -0.023 0.000 1.079 271 L CA 0.127 54.955 54.840 -0.020 0.000 0.857 271 L CB 0.611 42.661 42.059 -0.014 0.000 1.050 271 L HN 0.064 nan 8.230 nan 0.000 0.476 272 I N -0.757 119.793 120.570 -0.032 0.000 2.802 272 I HA 0.207 4.421 4.170 0.074 0.000 0.298 272 I C -1.298 174.798 176.117 -0.036 0.000 1.176 272 I CA -0.825 60.457 61.300 -0.031 0.000 1.025 272 I CB 2.435 40.417 38.000 -0.031 0.000 1.243 272 I HN -0.080 nan 8.210 nan 0.000 0.424 273 D N 4.533 124.915 120.400 -0.031 0.000 2.339 273 D HA 0.142 4.826 4.640 0.074 0.000 0.245 273 D C 0.869 177.148 176.300 -0.034 0.000 1.115 273 D CA 0.370 54.351 54.000 -0.031 0.000 0.917 273 D CB 2.164 42.949 40.800 -0.025 0.000 1.192 273 D HN 0.747 nan 8.370 nan 0.000 0.428 274 G N 2.946 111.724 108.800 -0.036 0.000 2.628 274 G HA2 -0.223 3.782 3.960 0.074 0.000 0.217 274 G HA3 -0.223 3.782 3.960 0.074 0.000 0.217 274 G C -0.862 174.019 174.900 -0.031 0.000 1.240 274 G CA 0.878 45.955 45.100 -0.037 0.000 0.792 274 G HN 0.507 nan 8.290 nan 0.000 0.593 275 P HA -0.060 nan 4.420 nan 0.000 0.216 275 P C 2.046 179.333 177.300 -0.021 0.000 1.150 275 P CA 1.978 65.066 63.100 -0.021 0.000 0.843 275 P CB -0.240 31.449 31.700 -0.018 0.000 0.787 276 T N -0.930 113.610 114.554 -0.022 0.000 2.821 276 T HA -0.135 4.260 4.350 0.074 0.000 0.267 276 T C 1.868 176.554 174.700 -0.023 0.000 1.046 276 T CA 0.880 62.967 62.100 -0.022 0.000 1.139 276 T CB -0.387 68.468 68.868 -0.022 0.000 0.871 276 T HN 0.130 nan 8.240 nan 0.000 0.454 277 R N 1.355 121.838 120.500 -0.027 0.000 2.062 277 R HA -0.128 4.257 4.340 0.074 0.000 0.231 277 R C 1.601 177.886 176.300 -0.025 0.000 1.136 277 R CA 1.832 57.914 56.100 -0.030 0.000 0.948 277 R CB -0.497 29.779 30.300 -0.040 0.000 0.845 277 R HN 0.278 nan 8.270 nan 0.000 0.430 278 D N 0.750 121.135 120.400 -0.025 0.000 2.117 278 D HA -0.131 4.553 4.640 0.074 0.000 0.197 278 D C 1.809 178.102 176.300 -0.012 0.000 0.987 278 D CA 1.565 55.554 54.000 -0.019 0.000 0.829 278 D CB -0.347 40.441 40.800 -0.020 0.000 0.961 278 D HN 0.392 nan 8.370 nan 0.000 0.460 279 A N 1.313 124.125 122.820 -0.014 0.000 1.858 279 A HA -0.202 4.163 4.320 0.074 0.000 0.216 279 A C 2.095 179.672 177.584 -0.012 0.000 1.190 279 A CA 1.538 53.568 52.037 -0.011 0.000 0.617 279 A CB -0.420 18.572 19.000 -0.014 0.000 0.827 279 A HN 0.122 nan 8.150 nan 0.000 0.443 280 K N -0.951 119.438 120.400 -0.017 0.000 2.057 280 K HA -0.092 4.273 4.320 0.074 0.000 0.207 280 K C 1.823 178.415 176.600 -0.013 0.000 1.049 280 K CA 1.197 57.471 56.287 -0.021 0.000 0.931 280 K CB -0.333 32.153 32.500 -0.024 0.000 0.714 280 K HN 0.282 nan 8.250 nan 0.000 0.440 281 L N 1.370 122.589 121.223 -0.006 0.000 2.083 281 L HA -0.174 4.211 4.340 0.074 0.000 0.209 281 L C 2.418 179.301 176.870 0.021 0.000 1.083 281 L CA 1.697 56.541 54.840 0.006 0.000 0.752 281 L CB -0.665 41.395 42.059 0.003 0.000 0.899 281 L HN 0.135 nan 8.230 nan 0.000 0.433 282 Q N -0.600 119.210 119.800 0.017 0.000 2.119 282 Q HA -0.194 4.190 4.340 0.074 0.000 0.201 282 Q C 2.438 178.459 176.000 0.036 0.000 0.972 282 Q CA 1.510 57.331 55.803 0.029 0.000 0.847 282 Q CB -0.147 28.603 28.738 0.019 0.000 0.903 282 Q HN 0.326 nan 8.270 nan 0.000 0.433 283 R N -0.519 119.992 120.500 0.018 0.000 2.081 283 R HA -0.017 4.367 4.340 0.074 0.000 0.235 283 R C 0.552 176.874 176.300 0.036 0.000 1.131 283 R CA 0.544 56.652 56.100 0.014 0.000 0.960 283 R CB -0.206 30.076 30.300 -0.030 0.000 0.856 283 R HN 0.254 nan 8.270 nan 0.000 0.436 287 Y N 1.882 122.180 120.300 -0.002 0.000 2.352 287 Y HA -0.126 4.469 4.550 0.074 0.000 0.292 287 Y C 1.993 177.886 175.900 -0.012 0.000 1.136 287 Y CA 1.321 59.417 58.100 -0.006 0.000 1.227 287 Y CB 0.393 38.849 38.460 -0.007 0.000 0.991 287 Y HN -0.134 nan 8.280 nan 0.000 0.545 288 V N -0.847 119.092 119.914 0.041 0.000 2.374 288 V HA -0.227 3.938 4.120 0.074 0.000 0.241 288 V C 2.451 178.510 176.094 -0.058 0.000 1.034 288 V CA 2.040 64.318 62.300 -0.038 0.000 1.037 288 V CB -0.886 30.926 31.823 -0.018 0.000 0.682 288 V HN 0.580 nan 8.190 nan 0.000 0.463 289 T N -0.579 113.959 114.554 -0.026 0.000 2.881 289 T HA -0.154 4.241 4.350 0.074 0.000 0.270 289 T C 1.634 176.313 174.700 -0.034 0.000 1.068 289 T CA 1.607 63.693 62.100 -0.023 0.000 1.131 289 T CB -0.523 68.349 68.868 0.008 0.000 0.871 289 T HN 0.565 nan 8.240 nan 0.000 0.479 290 S N 0.860 116.532 115.700 -0.046 0.000 2.671 290 S HA 0.610 5.124 4.470 0.074 0.000 0.220 290 S C 0.837 175.373 174.600 -0.106 0.000 0.951 290 S CA -0.352 57.813 58.200 -0.058 0.000 0.932 290 S CB -0.480 62.698 63.200 -0.036 0.000 0.777 290 S HN 0.776 nan 8.310 nan 0.000 0.508 291 A N 1.823 124.565 122.820 -0.130 0.000 2.477 291 A HA 0.315 4.679 4.320 0.074 0.000 0.246 291 A C 0.364 177.889 177.584 -0.098 0.000 1.078 291 A CA -0.429 51.517 52.037 -0.152 0.000 0.770 291 A CB -0.082 18.828 19.000 -0.150 0.000 1.011 291 A HN 0.634 nan 8.150 nan 0.000 0.494 292 E N 2.160 122.305 120.200 -0.092 0.000 2.480 292 E HA 0.041 4.436 4.350 0.074 0.000 0.258 292 E C 0.069 176.637 176.600 -0.053 0.000 0.984 292 E CA 0.175 56.538 56.400 -0.062 0.000 0.930 292 E CB 0.306 29.973 29.700 -0.054 0.000 0.936 292 E HN 0.596 nan 8.360 nan 0.000 0.466 293 R N 2.831 123.306 120.500 -0.042 0.000 2.560 293 R HA 0.264 4.649 4.340 0.074 0.000 0.270 293 R C 0.743 177.025 176.300 -0.029 0.000 1.074 293 R CA 0.177 56.255 56.100 -0.035 0.000 1.140 293 R CB 0.792 31.075 30.300 -0.029 0.000 1.073 293 R HN 0.673 nan 8.270 nan 0.000 0.527 294 A N 0.768 123.572 122.820 -0.026 0.000 1.975 294 A HA -0.054 4.311 4.320 0.074 0.000 0.215 294 A C 0.414 177.987 177.584 -0.018 0.000 1.170 294 A CA 0.942 52.966 52.037 -0.021 0.000 0.656 294 A CB 0.133 19.121 19.000 -0.020 0.000 0.821 294 A HN 0.652 nan 8.150 nan 0.000 0.449 295 D N -0.499 119.890 120.400 -0.018 0.000 2.462 295 D HA 0.261 4.945 4.640 0.074 0.000 0.245 295 D C 0.309 176.600 176.300 -0.015 0.000 1.122 295 D CA -0.310 53.681 54.000 -0.015 0.000 0.864 295 D CB 0.908 41.700 40.800 -0.013 0.000 1.098 295 D HN 0.320 nan 8.370 nan 0.000 0.541 296 E N 1.816 122.008 120.200 -0.014 0.000 2.233 296 E HA -0.207 4.187 4.350 0.074 0.000 0.199 296 E C 0.743 177.336 176.600 -0.012 0.000 1.004 296 E CA 0.939 57.331 56.400 -0.014 0.000 0.819 296 E CB 0.244 29.936 29.700 -0.012 0.000 0.738 296 E HN 0.387 nan 8.360 nan 0.000 0.478 297 N N 0.395 119.089 118.700 -0.011 0.000 2.353 297 N HA -0.040 4.745 4.740 0.074 0.000 0.185 297 N C 0.083 175.587 175.510 -0.010 0.000 1.098 297 N CA 0.355 53.400 53.050 -0.009 0.000 0.872 297 N CB 0.417 38.899 38.487 -0.008 0.000 0.970 297 N HN 0.034 nan 8.380 nan 0.000 0.467 298 Q N 1.051 120.844 119.800 -0.012 0.000 2.430 298 Q HA 0.538 4.922 4.340 0.074 0.000 0.245 298 Q C -0.849 175.141 176.000 -0.016 0.000 1.021 298 Q CA -0.476 55.319 55.803 -0.014 0.000 0.867 298 Q CB 0.856 29.585 28.738 -0.015 0.000 1.210 298 Q HN 0.221 nan 8.270 nan 0.000 0.487 299 A N 4.187 126.998 122.820 -0.014 0.000 2.466 299 A HA 0.281 4.646 4.320 0.074 0.000 0.238 299 A C -0.227 177.344 177.584 -0.022 0.000 1.074 299 A CA -0.267 51.761 52.037 -0.015 0.000 0.774 299 A CB 0.218 19.214 19.000 -0.007 0.000 1.015 299 A HN 0.717 nan 8.150 nan 0.000 0.498 300 I N 2.300 122.853 120.570 -0.028 0.000 2.322 300 I HA 0.190 4.405 4.170 0.074 0.000 0.292 300 I C 0.687 176.779 176.117 -0.043 0.000 1.060 300 I CA 0.298 61.575 61.300 -0.039 0.000 1.309 300 I CB -0.132 37.839 38.000 -0.049 0.000 1.415 300 I HN 0.710 nan 8.210 nan 0.000 0.492 301 R N 6.256 126.727 120.500 -0.050 0.000 2.393 301 R HA 0.706 5.091 4.340 0.074 0.000 0.310 301 R C -0.818 175.409 176.300 -0.120 0.000 0.968 301 R CA -0.924 55.139 56.100 -0.062 0.000 0.867 301 R CB 1.345 31.623 30.300 -0.036 0.000 1.124 301 R HN 0.363 nan 8.270 nan 0.000 0.450 302 L N 3.699 124.779 121.223 -0.239 0.000 2.417 302 L HA 0.286 4.671 4.340 0.074 0.000 0.268 302 L C -1.678 175.024 176.870 -0.279 0.000 1.158 302 L CA -2.033 52.566 54.840 -0.402 0.000 0.819 302 L CB 0.581 42.067 42.059 -0.956 0.000 1.112 302 L HN 0.440 nan 8.230 nan 0.000 0.458 303 P HA 0.023 nan 4.420 nan 0.000 0.267 303 P C 0.671 178.040 177.300 0.116 0.000 1.205 303 P CA 0.633 63.721 63.100 -0.020 0.000 0.765 303 P CB 1.087 32.790 31.700 0.005 0.000 0.828 304 G N 3.368 112.252 108.800 0.141 0.000 2.267 304 G HA2 -0.301 3.703 3.960 0.074 0.000 0.257 304 G HA3 -0.301 3.703 3.960 0.074 0.000 0.257 304 G C 0.925 176.046 174.900 0.370 0.000 0.998 304 G CA 0.279 45.582 45.100 0.339 0.000 0.620 304 G HN 0.569 nan 8.290 nan 0.000 0.529 305 H N 1.514 120.627 119.070 0.071 0.000 2.561 305 H HA 0.083 4.683 4.556 0.074 0.000 0.278 305 H C 2.477 177.810 175.328 0.008 0.000 1.014 305 H CA 1.451 57.543 56.048 0.073 0.000 1.211 305 H CB 0.220 30.007 29.762 0.041 0.000 1.365 305 H HN 0.750 nan 8.280 nan 0.000 0.594 306 E N -0.007 120.170 120.200 -0.037 0.000 2.371 306 E HA -0.106 4.288 4.350 0.074 0.000 0.194 306 E C 1.056 177.565 176.600 -0.150 0.000 1.012 306 E CA 0.330 56.646 56.400 -0.140 0.000 0.860 306 E CB -0.518 29.032 29.700 -0.251 0.000 0.811 306 E HN 0.343 nan 8.360 nan 0.000 0.502 307 F N 2.478 122.474 119.950 0.076 0.000 2.293 307 F HA -0.041 4.530 4.527 0.073 0.000 0.300 307 F C 2.360 178.155 175.800 -0.008 0.000 1.086 307 F CA 1.367 59.358 58.000 -0.015 0.000 1.375 307 F CB -0.775 38.147 39.000 -0.131 0.000 1.045 307 F HN -0.014 nan 8.300 nan 0.000 0.516 308 T N -1.392 113.280 114.554 0.197 0.000 2.674 308 T HA -0.223 4.171 4.350 0.074 0.000 0.265 308 T C 2.232 176.977 174.700 0.074 0.000 1.039 308 T CA 2.118 64.293 62.100 0.126 0.000 1.150 308 T CB -0.606 68.316 68.868 0.088 0.000 0.864 308 T HN 0.282 nan 8.240 nan 0.000 0.427 309 T N 1.280 115.868 114.554 0.057 0.000 2.857 309 T HA 0.091 4.486 4.350 0.074 0.000 0.266 309 T C 1.984 176.710 174.700 0.042 0.000 1.048 309 T CA 0.614 62.737 62.100 0.038 0.000 1.139 309 T CB -0.448 68.435 68.868 0.026 0.000 0.874 309 T HN 0.213 nan 8.240 nan 0.000 0.455 310 L N 0.464 121.720 121.223 0.054 0.000 2.046 310 L HA -0.037 4.348 4.340 0.074 0.000 0.208 310 L C 2.476 179.384 176.870 0.065 0.000 1.077 310 L CA 1.021 55.906 54.840 0.074 0.000 0.747 310 L CB -0.502 41.622 42.059 0.108 0.000 0.896 310 L HN 0.319 nan 8.230 nan 0.000 0.432 311 L N -0.046 121.206 121.223 0.049 0.000 2.044 311 L HA -0.063 4.321 4.340 0.074 0.000 0.205 311 L C 2.644 179.515 176.870 0.001 0.000 1.075 311 L CA 1.956 56.797 54.840 0.002 0.000 0.747 311 L CB -0.734 41.305 42.059 -0.033 0.000 0.903 311 L HN 0.108 nan 8.230 nan 0.000 0.435 312 A N -0.593 122.234 122.820 0.013 0.000 1.908 312 A HA -0.261 4.104 4.320 0.074 0.000 0.218 312 A C 2.170 179.760 177.584 0.009 0.000 1.181 312 A CA 2.070 54.111 52.037 0.007 0.000 0.627 312 A CB -0.732 18.276 19.000 0.014 0.000 0.818 312 A HN 0.639 nan 8.150 nan 0.000 0.445 313 E N -0.468 119.744 120.200 0.020 0.000 2.106 313 E HA -0.161 4.234 4.350 0.074 0.000 0.192 313 E C 1.726 178.342 176.600 0.027 0.000 0.984 313 E CA 1.015 57.428 56.400 0.023 0.000 0.806 313 E CB -0.180 29.538 29.700 0.030 0.000 0.750 313 E HN 0.517 nan 8.360 nan 0.000 0.458 314 N N 0.707 119.428 118.700 0.036 0.000 2.270 314 N HA -0.067 4.717 4.740 0.074 0.000 0.181 314 N C 1.555 177.080 175.510 0.025 0.000 1.016 314 N CA 0.747 53.824 53.050 0.045 0.000 0.870 314 N CB -0.019 38.505 38.487 0.062 0.000 0.979 314 N HN 0.089 nan 8.380 nan 0.000 0.431 315 R N -0.194 120.307 120.500 0.001 0.000 2.189 315 R HA 0.069 4.454 4.340 0.074 0.000 0.218 315 R C 1.537 177.833 176.300 -0.008 0.000 1.074 315 R CA 0.834 56.923 56.100 -0.019 0.000 0.991 315 R CB 0.189 30.462 30.300 -0.046 0.000 0.883 315 R HN -0.021 nan 8.270 nan 0.000 0.457 316 R N -0.811 119.688 120.500 -0.001 0.000 2.287 316 R HA 0.193 4.578 4.340 0.074 0.000 0.197 316 R C 1.281 177.582 176.300 0.002 0.000 0.900 316 R CA 0.574 56.673 56.100 -0.001 0.000 1.052 316 R CB 0.328 30.626 30.300 -0.002 0.000 1.117 316 R HN 0.076 nan 8.270 nan 0.000 0.568 317 N N -0.484 118.220 118.700 0.006 0.000 2.388 317 N HA 0.164 4.948 4.740 0.074 0.000 0.176 317 N C 0.212 175.725 175.510 0.004 0.000 1.062 317 N CA 1.162 54.214 53.050 0.004 0.000 0.895 317 N CB 1.150 39.640 38.487 0.006 0.000 1.018 317 N HN 0.249 nan 8.380 nan 0.000 0.456 318 G N 0.878 109.687 108.800 0.015 0.000 2.525 318 G HA2 -0.109 3.896 3.960 0.074 0.000 0.685 318 G HA3 -0.109 3.896 3.960 0.074 0.000 0.685 318 G C -1.136 173.786 174.900 0.038 0.000 1.290 318 G CA -0.835 44.276 45.100 0.018 0.000 0.915 318 G HN 0.053 nan 8.290 nan 0.000 0.548 319 I N 0.740 121.335 120.570 0.041 0.000 2.336 319 I HA 0.418 4.632 4.170 0.074 0.000 0.292 319 I C 0.425 176.575 176.117 0.055 0.000 0.991 319 I CA -0.595 60.756 61.300 0.086 0.000 1.227 319 I CB 1.948 40.013 38.000 0.108 0.000 1.366 319 I HN 0.425 nan 8.210 nan 0.000 0.466 320 T N 6.044 120.660 114.554 0.103 0.000 2.738 320 T HA 0.400 4.795 4.350 0.074 0.000 0.298 320 T C -0.031 174.715 174.700 0.077 0.000 0.962 320 T CA -0.355 61.761 62.100 0.027 0.000 0.972 320 T CB 0.897 69.752 68.868 -0.022 0.000 0.928 320 T HN 0.182 nan 8.240 nan 0.000 0.474 321 V N 3.401 123.336 119.914 0.035 0.000 2.630 321 V HA 0.311 4.476 4.120 0.074 0.000 0.305 321 V C 0.520 176.650 176.094 0.060 0.000 1.046 321 V CA -1.133 61.238 62.300 0.119 0.000 0.934 321 V CB 1.902 33.829 31.823 0.172 0.000 1.003 321 V HN 0.800 nan 8.190 nan 0.000 0.451 322 D N 2.403 122.860 120.400 0.095 0.000 2.458 322 D HA -0.047 4.638 4.640 0.074 0.000 0.243 322 D C 0.623 176.998 176.300 0.124 0.000 1.146 322 D CA 0.009 54.052 54.000 0.072 0.000 0.877 322 D CB 1.249 42.096 40.800 0.078 0.000 1.176 322 D HN 0.554 nan 8.370 nan 0.000 0.461 323 D N 2.039 122.489 120.400 0.083 0.000 2.123 323 D HA -0.187 4.497 4.640 0.074 0.000 0.196 323 D C 1.991 178.389 176.300 0.163 0.000 0.992 323 D CA 1.571 55.642 54.000 0.119 0.000 0.833 323 D CB -0.125 40.713 40.800 0.063 0.000 0.954 323 D HN 0.549 nan 8.370 nan 0.000 0.455 324 S N 0.325 116.094 115.700 0.116 0.000 2.368 324 S HA -0.111 4.404 4.470 0.074 0.000 0.224 324 S C 2.292 176.967 174.600 0.125 0.000 1.029 324 S CA 0.963 59.225 58.200 0.103 0.000 0.988 324 S CB -0.677 62.567 63.200 0.074 0.000 0.838 324 S HN 0.096 nan 8.310 nan 0.000 0.462 325 V N 0.978 120.985 119.914 0.155 0.000 2.307 325 V HA -0.112 4.052 4.120 0.074 0.000 0.245 325 V C 2.248 178.463 176.094 0.202 0.000 1.045 325 V CA 1.746 64.153 62.300 0.178 0.000 1.024 325 V CB -1.124 30.826 31.823 0.211 0.000 0.651 325 V HN 0.758 nan 8.190 nan 0.000 0.449 326 W N 1.015 122.346 121.300 0.053 0.000 2.392 326 W HA -0.190 4.513 4.660 0.073 0.000 0.279 326 W C 2.227 178.755 176.519 0.016 0.000 1.225 326 W CA 1.786 59.143 57.345 0.020 0.000 1.233 326 W CB -0.058 29.400 29.460 -0.004 0.000 1.122 326 W HN 0.311 nan 8.180 nan 0.000 0.561 327 A N 0.716 123.588 122.820 0.086 0.000 1.898 327 A HA -0.184 4.181 4.320 0.074 0.000 0.214 327 A C 2.002 179.551 177.584 -0.060 0.000 1.183 327 A CA 1.682 53.714 52.037 -0.008 0.000 0.622 327 A CB -0.882 18.163 19.000 0.076 0.000 0.824 327 A HN 0.276 nan 8.150 nan 0.000 0.444 328 K N -0.141 120.258 120.400 -0.002 0.000 2.209 328 K HA -0.061 4.304 4.320 0.074 0.000 0.204 328 K C 1.630 178.220 176.600 -0.018 0.000 1.048 328 K CA 1.342 57.632 56.287 0.005 0.000 0.940 328 K CB -0.302 32.226 32.500 0.047 0.000 0.729 328 K HN 0.545 nan 8.250 nan 0.000 0.451 329 I N 0.664 121.197 120.570 -0.061 0.000 2.193 329 I HA -0.259 3.956 4.170 0.074 0.000 0.240 329 I C 2.438 178.449 176.117 -0.176 0.000 1.084 329 I CA 1.123 62.382 61.300 -0.068 0.000 1.365 329 I CB -0.301 37.603 38.000 -0.160 0.000 1.064 329 I HN 0.254 nan 8.210 nan 0.000 0.410 330 Q N 0.794 120.387 119.800 -0.345 0.000 2.124 330 Q HA -0.186 4.198 4.340 0.074 0.000 0.202 330 Q C 2.455 178.366 176.000 -0.148 0.000 0.977 330 Q CA 1.661 57.283 55.803 -0.303 0.000 0.850 330 Q CB -0.289 28.227 28.738 -0.369 0.000 0.901 330 Q HN 0.567 nan 8.270 nan 0.000 0.429 331 A N 1.140 123.895 122.820 -0.108 0.000 2.024 331 A HA -0.164 4.200 4.320 0.074 0.000 0.220 331 A C 2.059 179.615 177.584 -0.046 0.000 1.164 331 A CA 0.985 52.986 52.037 -0.059 0.000 0.643 331 A CB -0.678 18.300 19.000 -0.037 0.000 0.806 331 A HN 0.303 nan 8.150 nan 0.000 0.451 332 L N -1.100 120.097 121.223 -0.043 0.000 2.187 332 L HA -0.107 4.277 4.340 0.074 0.000 0.213 332 L C 1.848 178.700 176.870 -0.030 0.000 1.100 332 L CA 0.505 55.329 54.840 -0.027 0.000 0.765 332 L CB -0.701 41.360 42.059 0.003 0.000 0.904 332 L HN 0.500 nan 8.230 nan 0.000 0.437 333 A N 0.000 122.795 122.820 -0.042 0.000 2.254 333 A HA 0.000 4.365 4.320 0.074 0.000 0.244 333 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 333 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 333 A HN 0.000 nan 8.150 nan 0.000 0.486