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 1jkx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIVVLISGN GSNLQAIIDA CKTNKIKGTV RAVFSNKADA FGLERARQAG DATA SEQUENCE IATHTLIASA FDSREAYDRE LIHEIDMYAP DVVVLAGFMR ILSPAFVSHY DATA SEQUENCE AGRLLNIHPS LLPKYPGLHT HRQALENGDE EHGTSVHFVT DELDGGPVIL DATA SEQUENCE QAKVPVFAGD SEDDITARVQ TQEHAIYPLV ISWFADGRLK MHENAAWLDG DATA SEQUENCE QRLPPQGYA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.636 32.600 0.061 0.000 1.302 2 N N 5.167 123.906 118.700 0.065 0.000 2.419 2 N HA 0.627 5.367 4.740 0.000 0.000 0.264 2 N C -1.020 174.513 175.510 0.039 0.000 1.031 2 N CA -0.000 53.084 53.050 0.057 0.000 0.951 2 N CB 1.185 39.720 38.487 0.080 0.000 1.101 2 N HN 0.760 nan 8.380 nan 0.000 0.488 3 I N 1.483 122.054 120.570 0.002 0.000 2.404 3 I HA 0.351 4.521 4.170 0.000 0.000 0.293 3 I C -0.308 175.770 176.117 -0.066 0.000 0.992 3 I CA -0.975 60.298 61.300 -0.044 0.000 1.149 3 I CB 1.744 39.701 38.000 -0.073 0.000 1.315 3 I HN -0.041 nan 8.210 nan 0.000 0.446 4 V N 6.951 126.809 119.914 -0.093 0.000 2.448 4 V HA 0.401 4.521 4.120 0.000 0.000 0.295 4 V C -0.155 175.870 176.094 -0.115 0.000 1.025 4 V CA -0.652 61.594 62.300 -0.089 0.000 0.859 4 V CB 2.114 33.877 31.823 -0.099 0.000 0.988 4 V HN 0.401 nan 8.190 nan 0.000 0.431 5 V N 6.230 126.102 119.914 -0.071 0.000 2.435 5 V HA 0.515 4.635 4.120 0.000 0.000 0.290 5 V C -0.195 175.882 176.094 -0.028 0.000 1.030 5 V CA -0.602 61.648 62.300 -0.082 0.000 0.881 5 V CB 1.798 33.569 31.823 -0.086 0.000 0.983 5 V HN 0.590 nan 8.190 nan 0.000 0.445 6 L N 6.395 127.564 121.223 -0.091 0.000 2.307 6 L HA 0.718 5.058 4.340 0.000 0.000 0.284 6 L C -0.309 176.609 176.870 0.080 0.000 1.023 6 L CA -0.398 54.363 54.840 -0.132 0.000 0.810 6 L CB 1.528 43.187 42.059 -0.668 0.000 1.231 6 L HN 0.698 nan 8.230 nan 0.000 0.423 7 I N -1.122 119.598 120.570 0.251 0.000 3.264 7 I HA 0.607 4.777 4.170 0.000 0.000 0.315 7 I C -0.086 176.249 176.117 0.362 0.000 1.154 7 I CA -0.569 60.904 61.300 0.288 0.000 0.962 7 I CB 2.448 40.542 38.000 0.156 0.000 1.265 7 I HN 0.400 nan 8.210 nan 0.000 0.463 8 S N 0.127 115.954 115.700 0.212 0.000 2.648 8 S HA 0.505 4.976 4.470 0.000 0.000 0.270 8 S C 0.353 175.010 174.600 0.095 0.000 1.080 8 S CA 0.166 58.437 58.200 0.119 0.000 1.159 8 S CB 1.155 64.352 63.200 -0.005 0.000 1.091 8 S HN 1.035 nan 8.310 nan 0.000 0.605 9 G N 1.610 110.476 108.800 0.110 0.000 3.354 9 G HA2 0.218 4.178 3.960 0.000 0.000 0.174 9 G HA3 0.218 4.178 3.960 0.000 0.000 0.174 9 G C 0.395 175.382 174.900 0.146 0.000 1.140 9 G CA 0.059 45.225 45.100 0.111 0.000 0.897 9 G HN 0.148 nan 8.290 nan 0.000 0.685 10 N N 0.746 119.539 118.700 0.154 0.000 2.091 10 N HA -0.129 4.611 4.740 0.000 0.000 0.193 10 N C 1.695 177.341 175.510 0.227 0.000 1.021 10 N CA 2.565 55.744 53.050 0.215 0.000 0.862 10 N CB -0.372 38.206 38.487 0.152 0.000 1.018 10 N HN 1.377 nan 8.380 nan 0.000 0.429 11 G N -0.490 108.399 108.800 0.149 0.000 2.137 11 G HA2 -0.296 3.664 3.960 0.000 0.000 0.237 11 G HA3 -0.296 3.664 3.960 0.000 0.000 0.237 11 G C 0.983 175.927 174.900 0.074 0.000 1.002 11 G CA 1.169 46.327 45.100 0.097 0.000 0.702 11 G HN 0.647 nan 8.290 nan 0.000 0.515 12 S N -0.241 115.527 115.700 0.112 0.000 2.382 12 S HA -0.114 4.356 4.470 0.000 0.000 0.228 12 S C 1.928 176.469 174.600 -0.098 0.000 1.027 12 S CA 1.499 59.723 58.200 0.040 0.000 0.991 12 S CB -0.249 63.074 63.200 0.205 0.000 0.823 12 S HN 0.500 nan 8.310 nan 0.000 0.469 13 N N 1.460 120.213 118.700 0.089 0.000 2.188 13 N HA -0.014 4.726 4.740 0.000 0.000 0.184 13 N C 1.753 177.252 175.510 -0.017 0.000 1.018 13 N CA 1.299 54.413 53.050 0.106 0.000 0.858 13 N CB -0.503 38.142 38.487 0.264 0.000 0.989 13 N HN 0.413 nan 8.380 nan 0.000 0.426 14 L N 2.033 123.246 121.223 -0.018 0.000 2.042 14 L HA -0.193 4.147 4.340 0.000 0.000 0.210 14 L C 2.401 179.213 176.870 -0.096 0.000 1.076 14 L CA 1.812 56.613 54.840 -0.064 0.000 0.749 14 L CB -0.901 41.132 42.059 -0.043 0.000 0.893 14 L HN 0.030 nan 8.230 nan 0.000 0.432 15 Q N -0.063 119.677 119.800 -0.101 0.000 2.050 15 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 15 Q C 2.199 178.114 176.000 -0.141 0.000 0.980 15 Q CA 2.255 57.988 55.803 -0.116 0.000 0.840 15 Q CB -0.585 28.089 28.738 -0.108 0.000 0.898 15 Q HN 0.637 nan 8.270 nan 0.000 0.424 16 A N -0.015 122.683 122.820 -0.204 0.000 1.940 16 A HA -0.167 4.154 4.320 0.000 0.000 0.219 16 A C 2.112 179.628 177.584 -0.113 0.000 1.176 16 A CA 1.585 53.517 52.037 -0.175 0.000 0.631 16 A CB -0.736 18.143 19.000 -0.202 0.000 0.814 16 A HN 0.489 nan 8.150 nan 0.000 0.446 17 I N -0.562 119.934 120.570 -0.123 0.000 2.202 17 I HA -0.219 3.951 4.170 0.000 0.000 0.242 17 I C 2.290 178.343 176.117 -0.106 0.000 1.091 17 I CA 1.164 62.384 61.300 -0.133 0.000 1.368 17 I CB -0.309 37.577 38.000 -0.190 0.000 1.058 17 I HN 0.285 nan 8.210 nan 0.000 0.410 18 I N 0.834 121.344 120.570 -0.100 0.000 2.163 18 I HA -0.333 3.837 4.170 0.000 0.000 0.243 18 I C 2.076 178.153 176.117 -0.068 0.000 1.085 18 I CA 1.456 62.706 61.300 -0.082 0.000 1.347 18 I CB -0.531 37.420 38.000 -0.082 0.000 1.044 18 I HN 0.265 nan 8.210 nan 0.000 0.408 19 D N 1.088 121.446 120.400 -0.070 0.000 2.117 19 D HA -0.158 4.482 4.640 0.000 0.000 0.197 19 D C 2.225 178.497 176.300 -0.046 0.000 0.987 19 D CA 1.632 55.600 54.000 -0.054 0.000 0.829 19 D CB -0.235 40.532 40.800 -0.056 0.000 0.961 19 D HN 0.374 nan 8.370 nan 0.000 0.460 20 A N 0.104 122.892 122.820 -0.053 0.000 2.015 20 A HA -0.127 4.193 4.320 0.000 0.000 0.219 20 A C 2.435 179.997 177.584 -0.038 0.000 1.163 20 A CA 0.873 52.884 52.037 -0.044 0.000 0.646 20 A CB -0.688 18.280 19.000 -0.053 0.000 0.806 20 A HN 0.325 nan 8.150 nan 0.000 0.448 21 C N -0.828 118.445 119.300 -0.044 0.000 2.457 21 C HA 0.006 4.466 4.460 0.000 0.000 0.278 21 C C 2.655 177.630 174.990 -0.025 0.000 1.309 21 C CA 1.339 60.337 59.018 -0.034 0.000 1.735 21 C CB -0.632 27.084 27.740 -0.041 0.000 1.992 21 C HN 0.705 nan 8.230 nan 0.000 0.493 22 K N 1.929 122.311 120.400 -0.029 0.000 2.057 22 K HA -0.145 4.175 4.320 0.000 0.000 0.207 22 K C 1.840 178.430 176.600 -0.016 0.000 1.049 22 K CA 2.497 58.771 56.287 -0.023 0.000 0.931 22 K CB -0.736 31.748 32.500 -0.026 0.000 0.714 22 K HN 0.590 nan 8.250 nan 0.000 0.440 23 T N -2.441 112.104 114.554 -0.016 0.000 3.148 23 T HA 0.055 4.405 4.350 0.000 0.000 0.253 23 T C 0.592 175.288 174.700 -0.006 0.000 1.134 23 T CA 0.594 62.688 62.100 -0.010 0.000 1.051 23 T CB -0.488 68.374 68.868 -0.010 0.000 0.959 23 T HN 0.456 nan 8.240 nan 0.000 0.525 24 N N 0.564 119.260 118.700 -0.007 0.000 2.800 24 N HA -0.186 4.554 4.740 0.000 0.000 0.250 24 N C 0.652 176.163 175.510 0.001 0.000 1.078 24 N CA 1.197 54.246 53.050 -0.002 0.000 0.804 24 N CB -1.455 37.033 38.487 0.002 0.000 1.135 24 N HN 0.578 nan 8.380 nan 0.000 0.565 25 K N -0.304 120.093 120.400 -0.004 0.000 2.097 25 K HA 0.056 4.376 4.320 0.000 0.000 0.205 25 K C 0.469 177.068 176.600 -0.001 0.000 1.050 25 K CA 0.951 57.237 56.287 -0.002 0.000 0.938 25 K CB 0.196 32.689 32.500 -0.012 0.000 0.718 25 K HN 0.389 nan 8.250 nan 0.000 0.442 26 I N 2.020 122.584 120.570 -0.010 0.000 2.321 26 I HA 0.064 4.234 4.170 0.000 0.000 0.291 26 I C -0.175 175.945 176.117 0.005 0.000 0.998 26 I CA -0.370 60.927 61.300 -0.005 0.000 1.227 26 I CB 1.397 39.381 38.000 -0.027 0.000 1.368 26 I HN -0.114 nan 8.210 nan 0.000 0.466 27 K N 5.941 126.353 120.400 0.020 0.000 2.480 27 K HA 0.411 4.731 4.320 0.000 0.000 0.241 27 K C 0.214 176.827 176.600 0.021 0.000 1.261 27 K CA -0.282 56.016 56.287 0.019 0.000 1.193 27 K CB 0.286 32.800 32.500 0.023 0.000 1.598 27 K HN 0.864 nan 8.250 nan 0.000 0.278 28 G N -0.142 108.666 108.800 0.013 0.000 2.489 28 G HA2 0.361 4.321 3.960 0.000 0.000 0.305 28 G HA3 0.361 4.321 3.960 0.000 0.000 0.305 28 G C -1.340 173.560 174.900 -0.000 0.000 1.311 28 G CA -0.494 44.615 45.100 0.015 0.000 0.813 28 G HN 0.093 nan 8.290 nan 0.000 0.480 29 T N -0.286 114.268 114.554 -0.001 0.000 2.933 29 T HA 0.494 4.844 4.350 0.000 0.000 0.305 29 T C -0.647 174.037 174.700 -0.026 0.000 1.092 29 T CA -0.422 61.670 62.100 -0.014 0.000 1.008 29 T CB 1.981 70.847 68.868 -0.003 0.000 1.102 29 T HN 0.585 nan 8.240 nan 0.000 0.469 30 V N 4.468 124.353 119.914 -0.049 0.000 2.405 30 V HA 0.174 4.294 4.120 0.000 0.000 0.264 30 V C 1.368 177.419 176.094 -0.072 0.000 1.048 30 V CA -0.147 62.110 62.300 -0.071 0.000 0.966 30 V CB 0.438 32.208 31.823 -0.089 0.000 1.015 30 V HN 0.725 nan 8.190 nan 0.000 0.477 31 R N 3.230 123.685 120.500 -0.076 0.000 2.173 31 R HA 0.415 4.755 4.340 0.000 0.000 0.208 31 R C 0.519 176.634 176.300 -0.308 0.000 1.035 31 R CA 0.871 56.918 56.100 -0.088 0.000 1.004 31 R CB 0.274 30.597 30.300 0.038 0.000 0.917 31 R HN 0.731 nan 8.270 nan 0.000 0.462 32 A N -0.110 122.496 122.820 -0.358 0.000 2.612 32 A HA 0.586 4.906 4.320 0.000 0.000 0.293 32 A C -1.413 176.067 177.584 -0.173 0.000 1.075 32 A CA -0.557 51.201 52.037 -0.465 0.000 0.680 32 A CB 1.833 20.180 19.000 -1.089 0.000 1.279 32 A HN -0.099 nan 8.150 nan 0.000 0.411 33 V N 1.157 120.968 119.914 -0.171 0.000 2.531 33 V HA 0.636 4.756 4.120 0.000 0.000 0.301 33 V C -1.355 174.686 176.094 -0.088 0.000 1.034 33 V CA -0.280 61.989 62.300 -0.052 0.000 0.865 33 V CB 1.288 33.057 31.823 -0.091 0.000 0.995 33 V HN 0.701 nan 8.190 nan 0.000 0.424 34 F N 2.340 122.275 119.950 -0.026 0.000 2.480 34 F HA 0.767 5.294 4.527 0.000 0.000 0.329 34 F C 0.450 176.303 175.800 0.088 0.000 1.091 34 F CA -0.301 57.723 58.000 0.040 0.000 0.972 34 F CB 2.253 41.245 39.000 -0.013 0.000 1.150 34 F HN 0.448 nan 8.300 nan 0.000 0.467 35 S N 0.833 116.716 115.700 0.304 0.000 2.549 35 S HA 0.330 4.800 4.470 0.000 0.000 0.280 35 S C -0.096 174.733 174.600 0.381 0.000 1.109 35 S CA -0.769 57.627 58.200 0.327 0.000 0.905 35 S CB 0.996 64.306 63.200 0.184 0.000 1.081 35 S HN 0.770 nan 8.310 nan 0.000 0.477 36 N N 1.899 120.835 118.700 0.394 0.000 2.270 36 N HA 0.223 4.963 4.740 0.000 0.000 0.198 36 N C -0.556 175.068 175.510 0.189 0.000 1.117 36 N CA -0.410 52.838 53.050 0.330 0.000 0.845 36 N CB 0.242 38.841 38.487 0.187 0.000 0.980 36 N HN 0.128 nan 8.380 nan 0.000 0.486 37 K N 0.469 120.963 120.400 0.157 0.000 2.507 37 K HA 0.328 4.648 4.320 0.000 0.000 0.252 37 K C -0.101 176.559 176.600 0.100 0.000 0.943 37 K CA -0.546 55.805 56.287 0.107 0.000 0.808 37 K CB 1.822 34.367 32.500 0.075 0.000 1.142 37 K HN 0.049 nan 8.250 nan 0.000 0.426 38 A N 1.994 124.867 122.820 0.087 0.000 2.067 38 A HA -0.164 4.156 4.320 0.000 0.000 0.219 38 A C 1.304 178.922 177.584 0.057 0.000 1.158 38 A CA 1.891 53.968 52.037 0.067 0.000 0.661 38 A CB -0.232 18.803 19.000 0.058 0.000 0.801 38 A HN 0.760 nan 8.150 nan 0.000 0.452 39 D N 0.047 120.486 120.400 0.064 0.000 2.340 39 D HA 0.240 4.880 4.640 0.000 0.000 0.220 39 D C 0.693 177.049 176.300 0.093 0.000 1.039 39 D CA 0.529 54.570 54.000 0.070 0.000 0.866 39 D CB -0.465 40.372 40.800 0.062 0.000 0.913 39 D HN 0.309 nan 8.370 nan 0.000 0.523 40 A N 0.551 123.425 122.820 0.090 0.000 2.548 40 A HA 0.060 4.380 4.320 0.000 0.000 0.247 40 A C 0.626 178.288 177.584 0.130 0.000 1.067 40 A CA -0.395 51.708 52.037 0.111 0.000 0.757 40 A CB -0.546 18.512 19.000 0.097 0.000 0.996 40 A HN 0.242 nan 8.150 nan 0.000 0.504 41 F N 3.249 123.212 119.950 0.021 0.000 2.269 41 F HA -0.003 4.524 4.527 -0.000 0.000 0.301 41 F C 2.017 177.822 175.800 0.008 0.000 1.082 41 F CA 1.778 59.785 58.000 0.012 0.000 1.360 41 F CB -0.408 38.599 39.000 0.012 0.000 1.041 41 F HN 0.579 nan 8.300 nan 0.000 0.512 42 G N 0.632 109.432 108.800 0.000 0.000 2.462 42 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 42 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 42 G C 1.793 176.595 174.900 -0.162 0.000 1.121 42 G CA 1.067 46.116 45.100 -0.085 0.000 0.758 42 G HN 0.456 nan 8.290 nan 0.000 0.559 43 L N -0.111 121.035 121.223 -0.128 0.000 2.141 43 L HA -0.007 4.333 4.340 0.000 0.000 0.209 43 L C 2.871 179.617 176.870 -0.208 0.000 1.094 43 L CA 0.743 55.503 54.840 -0.133 0.000 0.763 43 L CB -0.197 41.816 42.059 -0.076 0.000 0.908 43 L HN 0.117 nan 8.230 nan 0.000 0.437 44 E N 0.316 120.321 120.200 -0.325 0.000 2.072 44 E HA -0.151 4.199 4.350 0.000 0.000 0.191 44 E C 2.288 178.641 176.600 -0.411 0.000 0.985 44 E CA 0.919 57.087 56.400 -0.386 0.000 0.801 44 E CB -0.075 29.295 29.700 -0.549 0.000 0.750 44 E HN 0.430 nan 8.360 nan 0.000 0.452 45 R N 0.543 120.726 120.500 -0.529 0.000 2.091 45 R HA -0.101 4.239 4.340 0.000 0.000 0.238 45 R C 2.334 178.507 176.300 -0.211 0.000 1.136 45 R CA 1.409 57.301 56.100 -0.347 0.000 0.959 45 R CB -0.350 29.780 30.300 -0.284 0.000 0.856 45 R HN 0.100 nan 8.270 nan 0.000 0.437 46 A N 1.202 123.906 122.820 -0.195 0.000 1.873 46 A HA -0.158 4.163 4.320 0.000 0.000 0.215 46 A C 2.111 179.611 177.584 -0.140 0.000 1.186 46 A CA 1.205 53.151 52.037 -0.151 0.000 0.616 46 A CB -0.352 18.560 19.000 -0.146 0.000 0.823 46 A HN 0.206 nan 8.150 nan 0.000 0.442 47 R N -0.471 119.940 120.500 -0.149 0.000 2.091 47 R HA -0.157 4.183 4.340 0.000 0.000 0.238 47 R C 2.430 178.668 176.300 -0.103 0.000 1.136 47 R CA 1.737 57.763 56.100 -0.123 0.000 0.959 47 R CB -0.338 29.890 30.300 -0.120 0.000 0.856 47 R HN 0.675 nan 8.270 nan 0.000 0.437 48 Q N -0.338 119.393 119.800 -0.114 0.000 2.226 48 Q HA -0.057 4.283 4.340 0.000 0.000 0.204 48 Q C 1.732 177.688 176.000 -0.074 0.000 0.975 48 Q CA 1.316 57.067 55.803 -0.087 0.000 0.866 48 Q CB 0.079 28.761 28.738 -0.094 0.000 0.915 48 Q HN 0.350 nan 8.270 nan 0.000 0.440 49 A N -0.043 122.726 122.820 -0.085 0.000 2.251 49 A HA 0.308 4.628 4.320 0.000 0.000 0.209 49 A C 1.368 178.914 177.584 -0.063 0.000 1.187 49 A CA 0.642 52.636 52.037 -0.071 0.000 0.823 49 A CB -0.205 18.748 19.000 -0.079 0.000 0.846 49 A HN 0.418 nan 8.150 nan 0.000 0.486 50 G N -0.541 108.218 108.800 -0.067 0.000 2.176 50 G HA2 -0.227 3.733 3.960 0.000 0.000 0.252 50 G HA3 -0.227 3.733 3.960 0.000 0.000 0.252 50 G C -0.010 174.851 174.900 -0.064 0.000 1.024 50 G CA 0.406 45.471 45.100 -0.058 0.000 0.755 50 G HN 0.494 nan 8.290 nan 0.000 0.507 51 I N 1.055 121.573 120.570 -0.087 0.000 2.353 51 I HA 0.561 4.731 4.170 0.000 0.000 0.293 51 I C 1.116 177.151 176.117 -0.137 0.000 0.992 51 I CA -0.597 60.641 61.300 -0.104 0.000 1.268 51 I CB 1.641 39.571 38.000 -0.117 0.000 1.387 51 I HN 0.302 nan 8.210 nan 0.000 0.478 52 A N 4.731 127.466 122.820 -0.141 0.000 2.540 52 A HA 0.367 4.687 4.320 0.000 0.000 0.239 52 A C 0.378 177.775 177.584 -0.313 0.000 1.061 52 A CA 0.169 52.093 52.037 -0.188 0.000 0.758 52 A CB -0.225 18.733 19.000 -0.070 0.000 0.991 52 A HN 0.777 nan 8.150 nan 0.000 0.502 53 T N 0.508 114.814 114.554 -0.412 0.000 2.887 53 T HA 0.744 5.094 4.350 0.000 0.000 0.288 53 T C -0.734 173.528 174.700 -0.731 0.000 1.021 53 T CA -0.716 61.117 62.100 -0.445 0.000 1.000 53 T CB 1.324 70.031 68.868 -0.268 0.000 1.034 53 T HN 0.661 nan 8.240 nan 0.000 0.467 54 H N 0.670 119.453 119.070 -0.479 0.000 2.865 54 H HA 0.507 5.063 4.556 0.000 0.000 0.362 54 H C -0.858 174.343 175.328 -0.212 0.000 1.114 54 H CA -0.618 55.167 56.048 -0.438 0.000 1.208 54 H CB 2.506 31.715 29.762 -0.921 0.000 1.727 54 H HN 0.703 nan 8.280 nan 0.000 0.534 55 T N 3.611 118.206 114.554 0.070 0.000 2.824 55 T HA 0.389 4.739 4.350 0.000 0.000 0.282 55 T C -0.339 174.488 174.700 0.212 0.000 0.993 55 T CA -0.647 61.539 62.100 0.143 0.000 0.967 55 T CB 1.145 70.072 68.868 0.098 0.000 0.960 55 T HN 0.158 nan 8.240 nan 0.000 0.441 56 L N 4.685 126.075 121.223 0.279 0.000 2.345 56 L HA 0.495 4.835 4.340 0.000 0.000 0.274 56 L C -0.576 176.568 176.870 0.456 0.000 0.999 56 L CA -0.525 54.493 54.840 0.297 0.000 0.849 56 L CB 1.196 43.235 42.059 -0.034 0.000 1.220 56 L HN 0.529 nan 8.230 nan 0.000 0.422 57 I N 2.542 123.372 120.570 0.434 0.000 2.365 57 I HA 0.260 4.430 4.170 0.000 0.000 0.291 57 I C 1.551 178.005 176.117 0.561 0.000 1.004 57 I CA -0.134 61.400 61.300 0.390 0.000 1.311 57 I CB 1.242 39.370 38.000 0.213 0.000 1.401 57 I HN 0.719 nan 8.210 nan 0.000 0.491 58 A N 5.199 128.297 122.820 0.463 0.000 1.917 58 A HA -0.208 4.112 4.320 0.000 0.000 0.219 58 A C 2.188 179.985 177.584 0.356 0.000 1.182 58 A CA 2.335 54.616 52.037 0.407 0.000 0.633 58 A CB -0.703 18.357 19.000 0.100 0.000 0.819 58 A HN 0.837 nan 8.150 nan 0.000 0.448 59 S N -0.295 115.531 115.700 0.210 0.000 2.469 59 S HA 0.158 4.628 4.470 0.000 0.000 0.238 59 S C 1.659 176.299 174.600 0.066 0.000 0.998 59 S CA 1.010 59.283 58.200 0.122 0.000 0.957 59 S CB -0.452 62.792 63.200 0.074 0.000 0.764 59 S HN 0.949 nan 8.310 nan 0.000 0.514 60 A N -0.047 122.790 122.820 0.029 0.000 2.238 60 A HA 0.528 4.848 4.320 0.000 0.000 0.208 60 A C 0.111 177.333 177.584 -0.604 0.000 1.177 60 A CA -0.152 51.713 52.037 -0.287 0.000 0.804 60 A CB -0.349 18.406 19.000 -0.408 0.000 0.823 60 A HN 0.480 nan 8.150 nan 0.000 0.482 61 F N -1.487 118.537 119.950 0.123 0.000 2.588 61 F HA 0.405 4.932 4.527 0.000 0.000 0.314 61 F C 0.123 175.983 175.800 0.100 0.000 1.069 61 F CA -1.073 57.002 58.000 0.125 0.000 0.931 61 F CB 1.671 40.799 39.000 0.214 0.000 1.260 61 F HN -0.041 nan 8.300 nan 0.000 0.465 62 D N 0.626 121.178 120.400 0.253 0.000 2.402 62 D HA 0.137 4.778 4.640 0.000 0.000 0.216 62 D C -0.368 176.017 176.300 0.142 0.000 1.128 62 D CA 0.451 54.543 54.000 0.154 0.000 0.833 62 D CB 0.553 41.411 40.800 0.098 0.000 0.971 62 D HN 0.437 nan 8.370 nan 0.000 0.503 63 S N -1.443 114.366 115.700 0.182 0.000 2.565 63 S HA 0.322 4.792 4.470 0.000 0.000 0.274 63 S C 0.547 175.221 174.600 0.124 0.000 1.144 63 S CA -0.877 57.397 58.200 0.122 0.000 0.849 63 S CB 1.984 65.244 63.200 0.100 0.000 1.103 63 S HN -0.121 nan 8.310 nan 0.000 0.455 64 R N 0.614 121.154 120.500 0.066 0.000 2.120 64 R HA -0.063 4.277 4.340 0.000 0.000 0.234 64 R C 1.282 177.623 176.300 0.070 0.000 1.123 64 R CA 1.774 57.894 56.100 0.034 0.000 0.975 64 R CB -0.383 29.913 30.300 -0.005 0.000 0.866 64 R HN 0.691 nan 8.270 nan 0.000 0.446 65 E N 0.979 121.222 120.200 0.071 0.000 2.051 65 E HA -0.139 4.211 4.350 0.000 0.000 0.192 65 E C 1.969 178.612 176.600 0.072 0.000 0.991 65 E CA 1.550 57.992 56.400 0.070 0.000 0.799 65 E CB -0.296 29.439 29.700 0.060 0.000 0.748 65 E HN 0.345 nan 8.360 nan 0.000 0.449 66 A N -0.035 122.844 122.820 0.099 0.000 1.933 66 A HA -0.207 4.113 4.320 0.000 0.000 0.218 66 A C 2.152 179.720 177.584 -0.028 0.000 1.175 66 A CA 1.495 53.606 52.037 0.124 0.000 0.628 66 A CB -0.845 18.307 19.000 0.254 0.000 0.814 66 A HN 0.390 nan 8.150 nan 0.000 0.444 67 Y N 1.060 121.171 120.300 -0.316 0.000 2.114 67 Y HA -0.213 4.337 4.550 0.000 0.000 0.284 67 Y C 1.804 177.441 175.900 -0.439 0.000 1.143 67 Y CA 2.170 59.757 58.100 -0.856 0.000 1.135 67 Y CB -0.268 37.866 38.460 -0.542 0.000 0.980 67 Y HN 0.342 nan 8.280 nan 0.000 0.499 68 D N -0.424 120.036 120.400 0.100 0.000 2.219 68 D HA -0.132 4.508 4.640 0.000 0.000 0.205 68 D C 2.255 178.601 176.300 0.077 0.000 0.970 68 D CA 1.035 55.128 54.000 0.155 0.000 0.851 68 D CB -0.308 40.619 40.800 0.212 0.000 0.943 68 D HN 0.353 nan 8.370 nan 0.000 0.488 69 R N 0.632 121.138 120.500 0.010 0.000 2.081 69 R HA -0.168 4.172 4.340 0.000 0.000 0.235 69 R C 1.945 178.243 176.300 -0.003 0.000 1.131 69 R CA 1.410 57.507 56.100 -0.004 0.000 0.960 69 R CB 0.034 30.337 30.300 0.005 0.000 0.856 69 R HN -0.045 nan 8.270 nan 0.000 0.436 70 E N 0.447 120.620 120.200 -0.045 0.000 2.072 70 E HA -0.164 4.186 4.350 0.000 0.000 0.191 70 E C 1.800 178.403 176.600 0.005 0.000 0.985 70 E CA 0.918 57.327 56.400 0.014 0.000 0.801 70 E CB -0.293 29.428 29.700 0.036 0.000 0.750 70 E HN 0.301 nan 8.360 nan 0.000 0.452 71 L N 0.393 121.547 121.223 -0.114 0.000 2.017 71 L HA -0.083 4.257 4.340 0.000 0.000 0.208 71 L C 2.176 179.041 176.870 -0.009 0.000 1.073 71 L CA 1.669 56.468 54.840 -0.067 0.000 0.745 71 L CB -0.480 41.569 42.059 -0.016 0.000 0.894 71 L HN 0.274 nan 8.230 nan 0.000 0.432 72 I N -1.310 119.296 120.570 0.059 0.000 2.179 72 I HA -0.338 3.832 4.170 0.000 0.000 0.242 72 I C 2.521 178.613 176.117 -0.041 0.000 1.088 72 I CA 1.523 62.799 61.300 -0.041 0.000 1.357 72 I CB -0.467 37.354 38.000 -0.299 0.000 1.051 72 I HN 0.436 nan 8.210 nan 0.000 0.409 73 H N 1.185 120.204 119.070 -0.084 0.000 2.352 73 H HA -0.183 4.373 4.556 0.000 0.000 0.299 73 H C 2.102 177.421 175.328 -0.015 0.000 1.097 73 H CA 1.861 57.881 56.048 -0.047 0.000 1.311 73 H CB 0.142 29.890 29.762 -0.024 0.000 1.377 73 H HN 0.194 nan 8.280 nan 0.000 0.504 74 E N 0.223 120.393 120.200 -0.049 0.000 2.076 74 E HA -0.077 4.273 4.350 0.000 0.000 0.190 74 E C 2.659 179.284 176.600 0.043 0.000 0.979 74 E CA 0.907 57.288 56.400 -0.031 0.000 0.807 74 E CB -0.163 29.650 29.700 0.189 0.000 0.761 74 E HN 0.579 nan 8.360 nan 0.000 0.454 75 I N 1.703 122.174 120.570 -0.166 0.000 2.208 75 I HA -0.264 3.906 4.170 0.000 0.000 0.245 75 I C 1.640 177.798 176.117 0.068 0.000 1.097 75 I CA 1.219 62.397 61.300 -0.204 0.000 1.363 75 I CB -0.225 37.523 38.000 -0.421 0.000 1.051 75 I HN -0.060 nan 8.210 nan 0.000 0.413 76 D N 0.454 120.872 120.400 0.031 0.000 2.309 76 D HA -0.138 4.502 4.640 0.000 0.000 0.212 76 D C 2.179 178.450 176.300 -0.048 0.000 0.968 76 D CA 0.975 55.004 54.000 0.048 0.000 0.882 76 D CB -0.123 40.705 40.800 0.048 0.000 0.918 76 D HN 0.357 nan 8.370 nan 0.000 0.503 77 M N -0.946 118.556 119.600 -0.163 0.000 2.460 77 M HA -0.135 4.345 4.480 0.000 0.000 0.263 77 M C 0.868 176.920 176.300 -0.414 0.000 1.071 77 M CA 0.984 56.087 55.300 -0.329 0.000 1.096 77 M CB -0.068 32.247 32.600 -0.475 0.000 1.408 77 M HN 0.078 nan 8.290 nan 0.000 0.463 78 Y N 0.020 120.334 120.300 0.024 0.000 2.457 78 Y HA 0.440 4.990 4.550 0.000 0.000 0.263 78 Y C 1.212 177.131 175.900 0.031 0.000 1.164 78 Y CA -0.028 58.098 58.100 0.043 0.000 1.274 78 Y CB -0.217 38.291 38.460 0.080 0.000 1.097 78 Y HN 0.240 nan 8.280 nan 0.000 0.523 79 A N 1.250 124.134 122.820 0.107 0.000 2.312 79 A HA -0.194 4.126 4.320 0.000 0.000 0.286 79 A C -2.347 175.301 177.584 0.107 0.000 1.425 79 A CA -0.062 52.027 52.037 0.087 0.000 0.748 79 A CB -1.753 17.277 19.000 0.050 0.000 1.126 79 A HN 0.261 nan 8.150 nan 0.000 0.368 80 P HA 0.179 nan 4.420 nan 0.000 0.268 80 P C 0.010 177.366 177.300 0.094 0.000 1.205 80 P CA 0.087 63.234 63.100 0.080 0.000 0.771 80 P CB 0.738 32.440 31.700 0.004 0.000 0.858 81 D N 0.681 121.143 120.400 0.103 0.000 2.366 81 D HA 0.091 4.731 4.640 0.000 0.000 0.205 81 D C 0.167 176.602 176.300 0.225 0.000 1.022 81 D CA 0.634 54.736 54.000 0.169 0.000 0.868 81 D CB 0.884 41.788 40.800 0.173 0.000 0.953 81 D HN 0.116 nan 8.370 nan 0.000 0.514 82 V N 0.998 120.961 119.914 0.082 0.000 2.817 82 V HA 0.247 4.367 4.120 0.000 0.000 0.303 82 V C -1.514 174.488 176.094 -0.154 0.000 1.151 82 V CA -0.665 61.590 62.300 -0.076 0.000 0.929 82 V CB 2.442 34.153 31.823 -0.187 0.000 1.030 82 V HN -0.273 nan 8.190 nan 0.000 0.427 83 V N 6.877 126.658 119.914 -0.222 0.000 2.370 83 V HA 0.545 4.665 4.120 0.000 0.000 0.283 83 V C -0.279 175.686 176.094 -0.215 0.000 1.023 83 V CA -0.512 61.619 62.300 -0.281 0.000 0.857 83 V CB 1.779 33.304 31.823 -0.497 0.000 0.985 83 V HN 0.640 nan 8.190 nan 0.000 0.443 84 V N 6.676 126.468 119.914 -0.203 0.000 2.357 84 V HA 0.414 4.534 4.120 0.000 0.000 0.284 84 V C -0.066 175.969 176.094 -0.098 0.000 1.018 84 V CA -0.499 61.694 62.300 -0.178 0.000 0.841 84 V CB 1.555 33.193 31.823 -0.308 0.000 0.991 84 V HN 0.633 nan 8.190 nan 0.000 0.437 85 L N 4.690 125.917 121.223 0.007 0.000 2.278 85 L HA 0.685 5.025 4.340 0.000 0.000 0.287 85 L C 0.486 177.477 176.870 0.201 0.000 1.072 85 L CA -0.160 54.719 54.840 0.065 0.000 0.819 85 L CB 1.113 43.224 42.059 0.086 0.000 1.176 85 L HN 0.734 nan 8.230 nan 0.000 0.435 86 A N 2.765 125.697 122.820 0.186 0.000 2.893 86 A HA 0.599 4.919 4.320 0.000 0.000 0.333 86 A C 0.745 178.448 177.584 0.197 0.000 1.152 86 A CA 0.142 52.323 52.037 0.239 0.000 0.782 86 A CB 0.574 19.670 19.000 0.160 0.000 1.108 86 A HN 0.975 nan 8.150 nan 0.000 0.469 87 G N 0.154 109.066 108.800 0.187 0.000 2.132 87 G HA2 -0.223 3.737 3.960 0.000 0.000 0.234 87 G HA3 -0.223 3.737 3.960 0.000 0.000 0.234 87 G C -0.080 174.927 174.900 0.179 0.000 0.989 87 G CA 0.164 45.355 45.100 0.152 0.000 0.676 87 G HN 1.212 nan 8.290 nan 0.000 0.522 88 F N 2.069 122.045 119.950 0.044 0.000 2.466 88 F HA 0.607 5.134 4.527 0.000 0.000 0.363 88 F C 1.015 176.819 175.800 0.006 0.000 1.109 88 F CA -1.041 56.973 58.000 0.024 0.000 1.161 88 F CB 0.479 39.483 39.000 0.007 0.000 1.117 88 F HN 0.038 nan 8.300 nan 0.000 0.539 89 M N 7.449 126.815 119.600 -0.391 0.000 3.179 89 M HA 0.246 4.726 4.480 0.000 0.000 0.267 89 M C -0.322 175.705 176.300 -0.454 0.000 1.212 89 M CA 0.252 55.365 55.300 -0.313 0.000 1.105 89 M CB -0.804 31.689 32.600 -0.178 0.000 1.211 89 M HN 0.533 nan 8.290 nan 0.000 0.541 90 R N 0.700 120.794 120.500 -0.677 0.000 2.533 90 R HA 0.462 4.802 4.340 0.000 0.000 0.288 90 R C -0.857 175.290 176.300 -0.256 0.000 1.039 90 R CA -0.608 55.172 56.100 -0.533 0.000 0.909 90 R CB 1.935 31.772 30.300 -0.771 0.000 1.195 90 R HN 0.099 nan 8.270 nan 0.000 0.438 91 I N 5.484 125.963 120.570 -0.153 0.000 2.683 91 I HA 0.012 4.182 4.170 0.000 0.000 0.286 91 I C 0.315 176.398 176.117 -0.055 0.000 1.175 91 I CA 0.279 61.541 61.300 -0.062 0.000 1.429 91 I CB 0.380 38.349 38.000 -0.051 0.000 1.371 91 I HN 0.586 nan 8.210 nan 0.000 0.569 92 L N 6.107 127.315 121.223 -0.026 0.000 2.307 92 L HA 0.256 4.596 4.340 0.000 0.000 0.282 92 L C 0.820 177.707 176.870 0.029 0.000 1.051 92 L CA -0.479 54.301 54.840 -0.099 0.000 0.804 92 L CB 1.425 43.319 42.059 -0.275 0.000 1.197 92 L HN 0.713 nan 8.230 nan 0.000 0.431 93 S N 2.188 117.927 115.700 0.065 0.000 2.589 93 S HA 0.192 4.662 4.470 0.000 0.000 0.265 93 S C -1.900 172.797 174.600 0.162 0.000 1.342 93 S CA -0.927 57.337 58.200 0.105 0.000 1.005 93 S CB 0.660 63.923 63.200 0.105 0.000 0.909 93 S HN 0.429 nan 8.310 nan 0.000 0.555 94 P HA -0.031 nan 4.420 nan 0.000 0.218 94 P C 1.553 178.931 177.300 0.130 0.000 1.148 94 P CA 1.796 64.966 63.100 0.117 0.000 0.822 94 P CB -0.241 31.506 31.700 0.078 0.000 0.784 95 A N -1.369 121.525 122.820 0.124 0.000 1.933 95 A HA -0.198 4.122 4.320 0.000 0.000 0.218 95 A C 2.084 179.748 177.584 0.133 0.000 1.175 95 A CA 1.287 53.385 52.037 0.101 0.000 0.628 95 A CB -1.755 17.290 19.000 0.075 0.000 0.814 95 A HN 0.146 nan 8.150 nan 0.000 0.444 96 F N 0.631 120.617 119.950 0.060 0.000 2.113 96 F HA -0.129 4.398 4.527 0.000 0.000 0.297 96 F C 2.273 178.178 175.800 0.176 0.000 1.103 96 F CA 1.899 59.966 58.000 0.112 0.000 1.248 96 F CB -0.314 38.767 39.000 0.135 0.000 0.999 96 F HN 0.024 nan 8.300 nan 0.000 0.475 97 V N -0.279 119.892 119.914 0.429 0.000 2.332 97 V HA -0.330 3.790 4.120 0.000 0.000 0.248 97 V C 2.437 178.620 176.094 0.148 0.000 1.055 97 V CA 2.207 64.693 62.300 0.311 0.000 1.038 97 V CB -1.096 30.873 31.823 0.244 0.000 0.651 97 V HN 0.373 nan 8.190 nan 0.000 0.450 98 S N -1.162 114.593 115.700 0.092 0.000 2.368 98 S HA -0.251 4.219 4.470 0.000 0.000 0.225 98 S C 1.937 176.499 174.600 -0.063 0.000 1.030 98 S CA 1.738 59.952 58.200 0.024 0.000 0.999 98 S CB -0.487 62.728 63.200 0.026 0.000 0.844 98 S HN 0.790 nan 8.310 nan 0.000 0.459 99 H N 0.043 118.962 119.070 -0.252 0.000 2.387 99 H HA -0.078 4.478 4.556 0.000 0.000 0.299 99 H C 0.431 175.367 175.328 -0.653 0.000 1.099 99 H CA 1.545 57.287 56.048 -0.510 0.000 1.315 99 H CB -0.050 29.248 29.762 -0.773 0.000 1.380 99 H HN 0.421 nan 8.280 nan 0.000 0.513 100 Y N -0.228 119.977 120.300 -0.158 0.000 2.720 100 Y HA 0.468 5.018 4.550 0.000 0.000 0.277 100 Y C 0.598 176.459 175.900 -0.064 0.000 1.144 100 Y CA -0.163 57.841 58.100 -0.159 0.000 1.221 100 Y CB -0.445 37.892 38.460 -0.205 0.000 1.163 100 Y HN 0.230 nan 8.280 nan 0.000 0.537 101 A N 0.353 123.182 122.820 0.015 0.000 2.548 101 A HA 0.385 4.705 4.320 0.000 0.000 0.247 101 A C 1.662 179.260 177.584 0.023 0.000 1.067 101 A CA 1.126 53.181 52.037 0.029 0.000 0.757 101 A CB -0.675 18.319 19.000 -0.010 0.000 0.996 101 A HN 1.080 nan 8.150 nan 0.000 0.504 102 G N 2.161 110.968 108.800 0.012 0.000 2.205 102 G HA2 -0.310 3.650 3.960 0.000 0.000 0.261 102 G HA3 -0.310 3.650 3.960 0.000 0.000 0.261 102 G C 0.595 175.577 174.900 0.137 0.000 0.980 102 G CA 0.744 45.808 45.100 -0.060 0.000 0.632 102 G HN 1.660 nan 8.290 nan 0.000 0.533 103 R N -1.178 119.418 120.500 0.161 0.000 2.615 103 R HA 0.649 4.989 4.340 0.000 0.000 0.448 103 R C -0.237 176.063 176.300 -0.001 0.000 1.009 103 R CA -0.576 55.578 56.100 0.089 0.000 1.111 103 R CB 0.328 30.732 30.300 0.173 0.000 1.461 103 R HN 0.439 nan 8.270 nan 0.000 0.587 104 L N 1.688 122.972 121.223 0.102 0.000 2.319 104 L HA 0.542 4.882 4.340 0.000 0.000 0.281 104 L C -1.304 175.587 176.870 0.035 0.000 1.005 104 L CA -0.910 53.965 54.840 0.059 0.000 0.828 104 L CB 1.572 43.730 42.059 0.166 0.000 1.227 104 L HN 0.175 nan 8.230 nan 0.000 0.415 105 L N 4.240 125.413 121.223 -0.084 0.000 2.333 105 L HA 0.655 4.995 4.340 0.000 0.000 0.269 105 L C -0.630 176.195 176.870 -0.074 0.000 1.010 105 L CA -0.755 54.004 54.840 -0.134 0.000 0.818 105 L CB 2.115 44.093 42.059 -0.134 0.000 1.306 105 L HN 0.680 nan 8.230 nan 0.000 0.430 106 N N 1.419 119.976 118.700 -0.239 0.000 2.329 106 N HA 0.566 5.306 4.740 0.000 0.000 0.282 106 N C -1.767 173.531 175.510 -0.354 0.000 1.198 106 N CA -0.548 52.367 53.050 -0.226 0.000 0.790 106 N CB 2.396 40.672 38.487 -0.352 0.000 1.579 106 N HN 0.605 nan 8.380 nan 0.000 0.475 107 I N 1.575 121.982 120.570 -0.271 0.000 2.436 107 I HA 0.393 4.563 4.170 0.000 0.000 0.289 107 I C -1.374 174.712 176.117 -0.052 0.000 1.010 107 I CA -0.721 60.353 61.300 -0.375 0.000 1.098 107 I CB 0.883 38.424 38.000 -0.765 0.000 1.266 107 I HN 0.747 nan 8.210 nan 0.000 0.434 108 H N 8.577 127.608 119.070 -0.065 0.000 2.505 108 H HA 0.499 5.055 4.556 0.000 0.000 0.338 108 H C -2.329 172.971 175.328 -0.046 0.000 1.057 108 H CA -2.187 53.858 56.048 -0.006 0.000 1.202 108 H CB 1.912 31.715 29.762 0.067 0.000 1.466 108 H HN 0.269 nan 8.280 nan 0.000 0.499 109 P HA 0.042 nan 4.420 nan 0.000 0.249 109 P C -1.032 176.045 177.300 -0.371 0.000 1.686 109 P CA 0.236 63.105 63.100 -0.384 0.000 0.873 109 P CB -0.386 31.108 31.700 -0.343 0.000 1.828 110 S N -0.368 115.213 115.700 -0.199 0.000 2.588 110 S HA 0.393 4.863 4.470 0.000 0.000 0.269 110 S C -0.896 173.761 174.600 0.095 0.000 1.157 110 S CA -0.931 57.313 58.200 0.074 0.000 0.824 110 S CB 0.802 64.171 63.200 0.282 0.000 1.126 110 S HN -0.015 nan 8.310 nan 0.000 0.464 111 L N 2.505 123.796 121.223 0.113 0.000 2.387 111 L HA 0.356 4.696 4.340 0.000 0.000 0.267 111 L C -0.154 176.728 176.870 0.021 0.000 1.197 111 L CA -0.525 54.343 54.840 0.047 0.000 1.070 111 L CB -0.205 41.877 42.059 0.038 0.000 1.349 111 L HN 0.566 nan 8.230 nan 0.000 0.422 112 L N 4.736 125.980 121.223 0.036 0.000 2.516 112 L HA 0.002 4.342 4.340 0.000 0.000 0.288 112 L C -0.757 176.080 176.870 -0.055 0.000 1.246 112 L CA -0.864 53.961 54.840 -0.025 0.000 0.844 112 L CB 0.285 42.307 42.059 -0.063 0.000 1.106 112 L HN 0.381 nan 8.230 nan 0.000 0.509 113 P HA -0.030 nan 4.420 nan 0.000 0.245 113 P C -0.085 177.135 177.300 -0.134 0.000 1.212 113 P CA 0.549 63.586 63.100 -0.105 0.000 0.774 113 P CB 0.206 31.849 31.700 -0.095 0.000 0.999 114 K N 0.389 120.679 120.400 -0.184 0.000 2.326 114 K HA 0.054 4.374 4.320 0.000 0.000 0.275 114 K C -0.204 176.237 176.600 -0.265 0.000 1.018 114 K CA -0.313 55.731 56.287 -0.404 0.000 0.962 114 K CB -0.135 31.985 32.500 -0.633 0.000 0.953 114 K HN -0.033 nan 8.250 nan 0.000 0.475 115 Y N -0.197 120.132 120.300 0.047 0.000 2.980 115 Y HA -0.163 4.387 4.550 0.000 0.000 0.199 115 Y C -1.614 174.379 175.900 0.156 0.000 1.319 115 Y CA -0.354 57.792 58.100 0.076 0.000 0.877 115 Y CB -1.943 36.559 38.460 0.070 0.000 1.259 115 Y HN 0.662 nan 8.280 nan 0.000 0.437 116 P HA 0.009 nan 4.420 nan 0.000 0.237 116 P C 1.246 178.531 177.300 -0.025 0.000 1.178 116 P CA 1.596 64.650 63.100 -0.076 0.000 0.766 116 P CB 0.464 32.087 31.700 -0.129 0.000 0.876 117 G N 0.090 108.966 108.800 0.127 0.000 3.075 117 G HA2 0.493 4.453 3.960 0.000 0.000 0.156 117 G HA3 0.493 4.453 3.960 0.000 0.000 0.156 117 G C -0.199 174.754 174.900 0.089 0.000 1.403 117 G CA -0.551 44.604 45.100 0.091 0.000 1.033 117 G HN 0.030 nan 8.290 nan 0.000 0.589 118 L N -1.311 119.865 121.223 -0.078 0.000 2.448 118 L HA 0.370 4.710 4.340 0.000 0.000 0.258 118 L C 0.206 176.879 176.870 -0.328 0.000 1.104 118 L CA -0.751 53.889 54.840 -0.333 0.000 0.800 118 L CB 0.535 42.188 42.059 -0.677 0.000 1.241 118 L HN 0.803 nan 8.230 nan 0.000 0.472 119 H N -1.928 117.107 119.070 -0.057 0.000 2.604 119 H HA -0.182 4.374 4.556 0.000 0.000 0.321 119 H C 1.263 176.485 175.328 -0.177 0.000 1.132 119 H CA 0.399 56.393 56.048 -0.090 0.000 1.129 119 H CB -1.605 28.117 29.762 -0.067 0.000 1.526 119 H HN 0.827 nan 8.280 nan 0.000 0.415 120 T N -3.911 110.520 114.554 -0.206 0.000 2.777 120 T HA -0.237 4.113 4.350 0.000 0.000 0.266 120 T C 1.771 176.234 174.700 -0.394 0.000 1.040 120 T CA 1.640 63.566 62.100 -0.290 0.000 1.141 120 T CB -0.002 68.707 68.868 -0.264 0.000 0.868 120 T HN 0.666 nan 8.240 nan 0.000 0.444 121 H N 1.274 120.282 119.070 -0.105 0.000 2.321 121 H HA 0.081 4.638 4.556 0.000 0.000 0.300 121 H C 2.620 177.802 175.328 -0.242 0.000 1.087 121 H CA 1.591 57.532 56.048 -0.179 0.000 1.319 121 H CB -0.421 29.331 29.762 -0.016 0.000 1.379 121 H HN 0.376 nan 8.280 nan 0.000 0.501 122 R N 1.181 121.657 120.500 -0.039 0.000 2.096 122 R HA -0.171 4.169 4.340 0.000 0.000 0.240 122 R C 2.160 178.343 176.300 -0.196 0.000 1.139 122 R CA 1.759 57.808 56.100 -0.085 0.000 0.952 122 R CB 0.024 30.297 30.300 -0.046 0.000 0.854 122 R HN 0.459 nan 8.270 nan 0.000 0.436 123 Q N -0.473 119.129 119.800 -0.329 0.000 2.046 123 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 123 Q C 2.208 177.852 176.000 -0.593 0.000 0.975 123 Q CA 1.469 56.964 55.803 -0.514 0.000 0.836 123 Q CB -0.147 28.085 28.738 -0.844 0.000 0.896 123 Q HN 0.435 nan 8.270 nan 0.000 0.428 124 A N 1.144 123.539 122.820 -0.708 0.000 1.908 124 A HA -0.189 4.131 4.320 0.000 0.000 0.218 124 A C 2.092 179.538 177.584 -0.229 0.000 1.181 124 A CA 1.275 53.048 52.037 -0.439 0.000 0.627 124 A CB -0.714 17.869 19.000 -0.695 0.000 0.818 124 A HN 0.275 nan 8.150 nan 0.000 0.445 125 L N -1.109 119.983 121.223 -0.217 0.000 2.044 125 L HA -0.163 4.177 4.340 0.000 0.000 0.205 125 L C 2.637 179.454 176.870 -0.087 0.000 1.075 125 L CA 1.545 56.313 54.840 -0.119 0.000 0.747 125 L CB -0.659 41.344 42.059 -0.093 0.000 0.903 125 L HN 0.461 nan 8.230 nan 0.000 0.435 126 E N 0.272 120.410 120.200 -0.104 0.000 2.118 126 E HA -0.197 4.153 4.350 0.000 0.000 0.195 126 E C 1.382 177.955 176.600 -0.045 0.000 0.992 126 E CA 1.098 57.455 56.400 -0.071 0.000 0.804 126 E CB -0.081 29.570 29.700 -0.081 0.000 0.741 126 E HN 0.489 nan 8.360 nan 0.000 0.458 127 N N -0.217 118.458 118.700 -0.043 0.000 2.398 127 N HA 0.017 4.757 4.740 0.000 0.000 0.188 127 N C 0.547 176.065 175.510 0.013 0.000 1.122 127 N CA 0.852 53.907 53.050 0.009 0.000 0.866 127 N CB 0.921 39.452 38.487 0.074 0.000 0.970 127 N HN 0.186 nan 8.380 nan 0.000 0.462 128 G N 1.638 110.433 108.800 -0.008 0.000 2.333 128 G HA2 -0.233 3.728 3.960 0.000 0.000 0.296 128 G HA3 -0.233 3.728 3.960 0.000 0.000 0.296 128 G C -0.976 173.926 174.900 0.004 0.000 1.059 128 G CA -0.160 44.937 45.100 -0.005 0.000 1.050 128 G HN 0.195 nan 8.290 nan 0.000 0.508 129 D N -0.139 120.265 120.400 0.008 0.000 2.302 129 D HA 0.367 5.007 4.640 0.000 0.000 0.248 129 D C 1.597 177.889 176.300 -0.013 0.000 1.094 129 D CA 0.021 54.034 54.000 0.023 0.000 0.897 129 D CB 0.916 41.760 40.800 0.073 0.000 1.200 129 D HN 0.677 nan 8.370 nan 0.000 0.429 130 E N 0.459 120.644 120.200 -0.024 0.000 2.478 130 E HA 0.025 4.375 4.350 0.000 0.000 0.194 130 E C -0.207 176.336 176.600 -0.096 0.000 1.045 130 E CA 0.384 56.739 56.400 -0.075 0.000 0.868 130 E CB 0.424 30.085 29.700 -0.065 0.000 0.885 130 E HN 0.415 nan 8.360 nan 0.000 0.505 131 E N -0.447 119.738 120.200 -0.025 0.000 2.383 131 E HA 0.377 4.727 4.350 0.000 0.000 0.275 131 E C -1.499 175.176 176.600 0.125 0.000 0.918 131 E CA -0.843 55.562 56.400 0.008 0.000 0.764 131 E CB 1.679 31.379 29.700 0.000 0.000 1.252 131 E HN 0.114 nan 8.360 nan 0.000 0.449 132 H N -0.201 118.867 119.070 -0.003 0.000 2.942 132 H HA 0.820 5.377 4.556 0.000 0.000 0.316 132 H C -0.588 174.757 175.328 0.029 0.000 1.323 132 H CA 0.225 56.298 56.048 0.042 0.000 1.144 132 H CB 1.923 31.718 29.762 0.054 0.000 1.866 132 H HN 0.684 nan 8.280 nan 0.000 0.545 133 G N -0.592 107.898 108.800 -0.517 0.000 2.336 133 G HA2 0.398 4.358 3.960 0.000 0.000 0.286 133 G HA3 0.398 4.358 3.960 0.000 0.000 0.286 133 G C -1.403 173.293 174.900 -0.341 0.000 1.269 133 G CA -0.020 44.879 45.100 -0.335 0.000 0.873 133 G HN 0.671 nan 8.290 nan 0.000 0.494 134 T N -0.864 113.584 114.554 -0.177 0.000 2.900 134 T HA 0.726 5.076 4.350 0.000 0.000 0.295 134 T C -0.938 173.720 174.700 -0.069 0.000 1.044 134 T CA -0.078 61.941 62.100 -0.136 0.000 0.995 134 T CB 1.594 70.377 68.868 -0.142 0.000 1.072 134 T HN 0.976 nan 8.240 nan 0.000 0.473 135 S N 2.050 117.734 115.700 -0.028 0.000 2.532 135 S HA 0.647 5.117 4.470 0.000 0.000 0.299 135 S C -0.839 173.758 174.600 -0.005 0.000 1.105 135 S CA -0.649 57.560 58.200 0.014 0.000 1.018 135 S CB 1.677 64.923 63.200 0.076 0.000 1.021 135 S HN 0.656 nan 8.310 nan 0.000 0.483 136 V N 4.250 124.128 119.914 -0.059 0.000 2.427 136 V HA 0.611 4.731 4.120 0.000 0.000 0.286 136 V C -0.306 175.784 176.094 -0.006 0.000 1.034 136 V CA -0.515 61.684 62.300 -0.167 0.000 0.893 136 V CB 0.990 32.653 31.823 -0.267 0.000 0.982 136 V HN 1.087 nan 8.190 nan 0.000 0.452 137 H N 2.114 121.117 119.070 -0.113 0.000 3.008 137 H HA 0.679 5.236 4.556 0.000 0.000 0.354 137 H C -1.519 173.777 175.328 -0.053 0.000 1.252 137 H CA -1.030 54.989 56.048 -0.049 0.000 1.117 137 H CB 1.028 30.802 29.762 0.020 0.000 1.857 137 H HN 0.317 nan 8.280 nan 0.000 0.547 138 F N 1.308 121.347 119.950 0.149 0.000 2.412 138 F HA 0.337 4.864 4.527 0.000 0.000 0.348 138 F C 0.073 175.979 175.800 0.177 0.000 1.102 138 F CA -0.421 57.631 58.000 0.087 0.000 1.196 138 F CB 1.249 40.325 39.000 0.126 0.000 1.144 138 F HN 0.355 nan 8.300 nan 0.000 0.541 139 V N 3.228 123.313 119.914 0.285 0.000 2.432 139 V HA 0.437 4.557 4.120 0.000 0.000 0.275 139 V C 0.175 176.422 176.094 0.255 0.000 1.043 139 V CA -0.371 62.094 62.300 0.275 0.000 0.925 139 V CB 0.948 32.879 31.823 0.181 0.000 0.985 139 V HN 0.915 nan 8.190 nan 0.000 0.466 140 T N -0.086 114.604 114.554 0.227 0.000 2.864 140 T HA 0.389 4.739 4.350 0.000 0.000 0.289 140 T C -0.035 174.744 174.700 0.131 0.000 1.082 140 T CA -0.648 61.547 62.100 0.159 0.000 1.009 140 T CB 1.840 70.786 68.868 0.131 0.000 1.234 140 T HN 0.436 nan 8.240 nan 0.000 0.526 141 D N 0.286 120.747 120.400 0.102 0.000 2.519 141 D HA 0.179 4.819 4.640 0.000 0.000 0.238 141 D C 0.098 176.435 176.300 0.062 0.000 1.192 141 D CA -0.164 53.887 54.000 0.084 0.000 0.835 141 D CB -0.177 40.669 40.800 0.076 0.000 0.975 141 D HN 0.521 nan 8.370 nan 0.000 0.490 142 E N -0.570 119.666 120.200 0.060 0.000 2.280 142 E HA 0.216 4.566 4.350 0.000 0.000 0.264 142 E C 1.213 177.827 176.600 0.022 0.000 1.064 142 E CA -0.741 55.682 56.400 0.039 0.000 0.900 142 E CB 1.685 31.408 29.700 0.038 0.000 1.123 142 E HN 0.080 nan 8.360 nan 0.000 0.418 143 L N 1.104 122.332 121.223 0.008 0.000 2.079 143 L HA -0.213 4.127 4.340 0.000 0.000 0.210 143 L C 1.609 178.461 176.870 -0.030 0.000 1.081 143 L CA 1.334 56.170 54.840 -0.007 0.000 0.752 143 L CB -0.443 41.611 42.059 -0.009 0.000 0.896 143 L HN 0.620 nan 8.230 nan 0.000 0.433 144 D N -1.222 119.153 120.400 -0.042 0.000 2.340 144 D HA 0.038 4.678 4.640 0.000 0.000 0.220 144 D C 1.491 177.708 176.300 -0.137 0.000 1.039 144 D CA 0.784 54.730 54.000 -0.090 0.000 0.866 144 D CB 0.176 40.923 40.800 -0.088 0.000 0.913 144 D HN 0.260 nan 8.370 nan 0.000 0.523 145 G N -1.067 107.696 108.800 -0.061 0.000 2.199 145 G HA2 0.049 4.009 3.960 0.000 0.000 0.254 145 G HA3 0.049 4.009 3.960 0.000 0.000 0.254 145 G C 0.728 175.675 174.900 0.079 0.000 0.982 145 G CA 0.074 45.164 45.100 -0.016 0.000 0.632 145 G HN 1.419 nan 8.290 nan 0.000 0.529 146 G N -1.073 107.749 108.800 0.037 0.000 2.362 146 G HA2 0.478 4.438 3.960 0.000 0.000 0.656 146 G HA3 0.478 4.438 3.960 0.000 0.000 0.656 146 G C -2.868 172.117 174.900 0.141 0.000 1.376 146 G CA 0.006 45.211 45.100 0.175 0.000 0.971 146 G HN 0.826 nan 8.290 nan 0.000 0.636 147 P HA 0.361 nan 4.420 nan 0.000 0.271 147 P C 0.438 177.885 177.300 0.244 0.000 1.226 147 P CA 0.040 63.259 63.100 0.198 0.000 0.765 147 P CB 1.217 33.055 31.700 0.230 0.000 0.835 148 V N 5.643 125.643 119.914 0.143 0.000 2.637 148 V HA -0.000 4.120 4.120 0.000 0.000 0.296 148 V C 1.944 178.140 176.094 0.170 0.000 1.046 148 V CA 0.478 62.864 62.300 0.144 0.000 1.066 148 V CB 0.366 32.230 31.823 0.068 0.000 0.968 148 V HN 0.492 nan 8.190 nan 0.000 0.483 149 I N 3.798 124.467 120.570 0.164 0.000 2.729 149 I HA 0.235 4.405 4.170 0.000 0.000 0.256 149 I C 0.067 176.342 176.117 0.263 0.000 1.115 149 I CA 0.872 62.298 61.300 0.209 0.000 1.446 149 I CB 0.440 38.513 38.000 0.122 0.000 1.176 149 I HN 0.432 nan 8.210 nan 0.000 0.446 150 L N 0.235 121.563 121.223 0.175 0.000 2.549 150 L HA 0.433 4.773 4.340 0.000 0.000 0.259 150 L C -1.619 175.298 176.870 0.078 0.000 0.934 150 L CA -0.179 54.769 54.840 0.180 0.000 0.865 150 L CB 1.932 44.096 42.059 0.175 0.000 1.352 150 L HN 0.042 nan 8.230 nan 0.000 0.410 151 Q N 2.600 122.446 119.800 0.076 0.000 2.399 151 Q HA 0.939 5.279 4.340 0.000 0.000 0.276 151 Q C -1.297 174.715 176.000 0.020 0.000 1.098 151 Q CA -1.004 54.815 55.803 0.026 0.000 0.827 151 Q CB 2.508 31.259 28.738 0.021 0.000 1.386 151 Q HN 0.838 nan 8.270 nan 0.000 0.443 152 A N 1.710 124.522 122.820 -0.014 0.000 2.359 152 A HA 0.585 4.905 4.320 0.000 0.000 0.303 152 A C -1.217 176.346 177.584 -0.035 0.000 1.066 152 A CA -0.737 51.290 52.037 -0.017 0.000 0.730 152 A CB 1.031 20.012 19.000 -0.032 0.000 1.211 152 A HN 0.587 nan 8.150 nan 0.000 0.439 153 K N 0.811 121.199 120.400 -0.020 0.000 2.156 153 K HA 0.687 5.007 4.320 0.000 0.000 0.254 153 K C -0.585 176.001 176.600 -0.024 0.000 0.950 153 K CA -0.787 55.486 56.287 -0.024 0.000 0.849 153 K CB 2.338 34.832 32.500 -0.011 0.000 1.100 153 K HN 0.710 nan 8.250 nan 0.000 0.434 154 V N -0.843 119.055 119.914 -0.027 0.000 2.789 154 V HA 0.593 4.713 4.120 0.000 0.000 0.311 154 V C -2.694 173.372 176.094 -0.046 0.000 1.073 154 V CA -2.616 59.670 62.300 -0.023 0.000 0.921 154 V CB 1.681 33.493 31.823 -0.018 0.000 1.009 154 V HN 0.647 nan 8.190 nan 0.000 0.426 155 P HA 0.378 nan 4.420 nan 0.000 0.277 155 P C -0.818 176.253 177.300 -0.382 0.000 1.240 155 P CA -0.222 62.707 63.100 -0.285 0.000 0.798 155 P CB 1.811 33.283 31.700 -0.381 0.000 0.979 156 V N 3.315 122.957 119.914 -0.454 0.000 2.448 156 V HA 0.381 4.501 4.120 0.000 0.000 0.295 156 V C -0.142 175.673 176.094 -0.466 0.000 1.025 156 V CA -0.292 61.820 62.300 -0.314 0.000 0.859 156 V CB 0.604 32.353 31.823 -0.122 0.000 0.988 156 V HN 0.367 nan 8.190 nan 0.000 0.431 157 F N 2.043 122.003 119.950 0.016 0.000 2.507 157 F HA 0.761 5.288 4.527 0.000 0.000 0.327 157 F C 0.725 176.528 175.800 0.004 0.000 1.068 157 F CA -0.917 57.089 58.000 0.009 0.000 0.965 157 F CB 1.544 40.548 39.000 0.007 0.000 1.192 157 F HN 0.554 nan 8.300 nan 0.000 0.476 158 A N 1.115 124.062 122.820 0.212 0.000 2.520 158 A HA 0.445 4.766 4.320 0.000 0.000 0.245 158 A C 1.104 178.747 177.584 0.098 0.000 1.072 158 A CA 0.825 52.928 52.037 0.110 0.000 0.761 158 A CB -0.802 18.248 19.000 0.083 0.000 1.004 158 A HN 1.625 nan 8.150 nan 0.000 0.499 159 G N 1.842 110.680 108.800 0.062 0.000 2.201 159 G HA2 -0.157 3.803 3.960 0.000 0.000 0.212 159 G HA3 -0.157 3.803 3.960 0.000 0.000 0.212 159 G C -0.127 174.800 174.900 0.046 0.000 0.994 159 G CA 0.132 45.259 45.100 0.044 0.000 0.644 159 G HN 0.768 nan 8.290 nan 0.000 0.508 160 D N 1.755 122.194 120.400 0.065 0.000 2.308 160 D HA 0.506 5.146 4.640 0.000 0.000 0.251 160 D C 1.052 177.364 176.300 0.020 0.000 1.127 160 D CA 0.813 54.846 54.000 0.054 0.000 0.876 160 D CB 1.523 42.368 40.800 0.075 0.000 1.176 160 D HN 0.516 nan 8.370 nan 0.000 0.446 161 S N 0.947 116.651 115.700 0.007 0.000 2.669 161 S HA 0.115 4.585 4.470 0.000 0.000 0.270 161 S C 1.142 175.730 174.600 -0.020 0.000 1.225 161 S CA -0.717 57.477 58.200 -0.009 0.000 0.991 161 S CB 2.048 65.240 63.200 -0.012 0.000 0.987 161 S HN 0.541 nan 8.310 nan 0.000 0.552 162 E N 0.439 120.622 120.200 -0.028 0.000 2.153 162 E HA -0.212 4.138 4.350 0.000 0.000 0.194 162 E C 0.697 177.252 176.600 -0.075 0.000 0.988 162 E CA 1.599 57.975 56.400 -0.040 0.000 0.811 162 E CB -0.208 29.478 29.700 -0.022 0.000 0.746 162 E HN 0.734 nan 8.360 nan 0.000 0.466 163 D N 0.828 121.193 120.400 -0.058 0.000 2.149 163 D HA -0.149 4.491 4.640 0.000 0.000 0.201 163 D C 1.382 177.641 176.300 -0.069 0.000 0.972 163 D CA 0.739 54.698 54.000 -0.069 0.000 0.835 163 D CB -0.282 40.492 40.800 -0.043 0.000 0.966 163 D HN 0.259 nan 8.370 nan 0.000 0.476 164 D N 1.005 121.380 120.400 -0.041 0.000 2.084 164 D HA -0.088 4.552 4.640 0.000 0.000 0.196 164 D C 2.292 178.576 176.300 -0.027 0.000 0.985 164 D CA 0.424 54.411 54.000 -0.021 0.000 0.826 164 D CB -0.013 40.792 40.800 0.008 0.000 0.978 164 D HN 0.155 nan 8.370 nan 0.000 0.456 165 I N 1.385 121.940 120.570 -0.026 0.000 2.226 165 I HA -0.175 3.995 4.170 0.000 0.000 0.245 165 I C 2.331 178.403 176.117 -0.074 0.000 1.100 165 I CA 1.058 62.361 61.300 0.004 0.000 1.374 165 I CB -1.467 36.566 38.000 0.055 0.000 1.057 165 I HN -0.026 nan 8.210 nan 0.000 0.413 166 T N 1.520 115.926 114.554 -0.246 0.000 2.684 166 T HA -0.130 4.220 4.350 0.000 0.000 0.267 166 T C 2.074 176.627 174.700 -0.245 0.000 1.036 166 T CA 1.712 63.512 62.100 -0.500 0.000 1.148 166 T CB -0.289 68.251 68.868 -0.546 0.000 0.863 166 T HN 0.464 nan 8.240 nan 0.000 0.436 167 A N 1.365 124.095 122.820 -0.150 0.000 1.930 167 A HA -0.065 4.255 4.320 0.000 0.000 0.217 167 A C 2.290 179.817 177.584 -0.094 0.000 1.175 167 A CA 1.672 53.648 52.037 -0.102 0.000 0.627 167 A CB -0.555 18.409 19.000 -0.062 0.000 0.815 167 A HN 0.410 nan 8.150 nan 0.000 0.443 168 R N -0.450 120.009 120.500 -0.068 0.000 2.081 168 R HA -0.092 4.248 4.340 0.000 0.000 0.235 168 R C 1.882 178.138 176.300 -0.074 0.000 1.131 168 R CA 1.734 57.808 56.100 -0.045 0.000 0.960 168 R CB -0.333 29.965 30.300 -0.004 0.000 0.856 168 R HN 0.310 nan 8.270 nan 0.000 0.436 169 V N 0.922 120.782 119.914 -0.090 0.000 2.427 169 V HA -0.234 3.886 4.120 0.000 0.000 0.248 169 V C 2.443 178.445 176.094 -0.153 0.000 1.051 169 V CA 1.916 64.147 62.300 -0.115 0.000 1.048 169 V CB -0.547 31.213 31.823 -0.105 0.000 0.666 169 V HN 0.474 nan 8.190 nan 0.000 0.456 170 Q N -0.133 119.555 119.800 -0.186 0.000 2.112 170 Q HA -0.248 4.092 4.340 0.000 0.000 0.206 170 Q C 2.236 177.923 176.000 -0.522 0.000 0.987 170 Q CA 2.382 57.991 55.803 -0.325 0.000 0.858 170 Q CB -0.210 28.367 28.738 -0.268 0.000 0.905 170 Q HN 0.651 nan 8.270 nan 0.000 0.420 171 T N 0.951 115.324 114.554 -0.302 0.000 2.759 171 T HA -0.157 4.193 4.350 0.000 0.000 0.269 171 T C 1.695 176.311 174.700 -0.138 0.000 1.042 171 T CA 1.274 63.253 62.100 -0.201 0.000 1.140 171 T CB -0.100 68.722 68.868 -0.077 0.000 0.864 171 T HN 0.313 nan 8.240 nan 0.000 0.455 172 Q N 0.973 120.700 119.800 -0.122 0.000 2.123 172 Q HA -0.030 4.310 4.340 0.000 0.000 0.199 172 Q C 2.283 178.241 176.000 -0.071 0.000 0.966 172 Q CA 1.142 56.900 55.803 -0.074 0.000 0.845 172 Q CB -0.310 28.385 28.738 -0.071 0.000 0.907 172 Q HN 0.669 nan 8.270 nan 0.000 0.439 173 E N 0.074 120.203 120.200 -0.119 0.000 2.058 173 E HA -0.205 4.145 4.350 0.000 0.000 0.194 173 E C 1.854 178.514 176.600 0.101 0.000 0.997 173 E CA 1.159 57.527 56.400 -0.054 0.000 0.801 173 E CB -0.314 29.342 29.700 -0.074 0.000 0.746 173 E HN 0.631 nan 8.360 nan 0.000 0.450 174 H N -0.422 118.661 119.070 0.022 0.000 2.489 174 H HA -0.045 4.511 4.556 0.000 0.000 0.293 174 H C 1.936 177.269 175.328 0.008 0.000 1.066 174 H CA 0.321 56.385 56.048 0.027 0.000 1.305 174 H CB 0.102 29.874 29.762 0.017 0.000 1.386 174 H HN 0.191 nan 8.280 nan 0.000 0.551 175 A N 1.214 124.096 122.820 0.104 0.000 1.871 175 A HA -0.003 4.317 4.320 0.000 0.000 0.211 175 A C 2.311 179.888 177.584 -0.012 0.000 1.207 175 A CA 0.666 52.724 52.037 0.035 0.000 0.620 175 A CB -0.386 18.624 19.000 0.016 0.000 0.860 175 A HN 0.457 nan 8.150 nan 0.000 0.450 176 I N -4.504 116.053 120.570 -0.023 0.000 2.617 176 I HA -0.059 4.111 4.170 0.000 0.000 0.256 176 I C 2.316 178.401 176.117 -0.053 0.000 1.167 176 I CA 1.248 62.498 61.300 -0.085 0.000 1.469 176 I CB -0.400 37.547 38.000 -0.089 0.000 1.098 176 I HN 0.216 nan 8.210 nan 0.000 0.436 177 Y N 2.659 122.891 120.300 -0.114 0.000 2.163 177 Y HA 0.056 4.606 4.550 0.000 0.000 0.288 177 Y C -0.331 175.475 175.900 -0.156 0.000 1.136 177 Y CA 0.732 58.757 58.100 -0.124 0.000 1.147 177 Y CB -1.877 36.545 38.460 -0.064 0.000 0.987 177 Y HN 0.188 nan 8.280 nan 0.000 0.509 178 P HA -0.161 nan 4.420 nan 0.000 0.218 178 P C 1.913 179.120 177.300 -0.156 0.000 1.149 178 P CA 1.197 64.243 63.100 -0.091 0.000 0.817 178 P CB -0.124 31.538 31.700 -0.064 0.000 0.785 179 L N -0.509 120.577 121.223 -0.228 0.000 2.017 179 L HA -0.128 4.212 4.340 0.000 0.000 0.208 179 L C 2.160 178.573 176.870 -0.763 0.000 1.073 179 L CA 1.890 56.449 54.840 -0.469 0.000 0.745 179 L CB -1.215 40.527 42.059 -0.528 0.000 0.894 179 L HN -0.192 nan 8.230 nan 0.000 0.432 180 V N -0.025 119.521 119.914 -0.612 0.000 2.332 180 V HA -0.322 3.798 4.120 0.000 0.000 0.248 180 V C 2.517 178.543 176.094 -0.114 0.000 1.055 180 V CA 2.265 64.299 62.300 -0.443 0.000 1.038 180 V CB -0.516 31.207 31.823 -0.167 0.000 0.651 180 V HN 0.450 nan 8.190 nan 0.000 0.450 181 I N 0.863 121.374 120.570 -0.098 0.000 2.286 181 I HA -0.218 3.952 4.170 0.000 0.000 0.248 181 I C 2.662 178.818 176.117 0.065 0.000 1.115 181 I CA 1.682 62.966 61.300 -0.026 0.000 1.392 181 I CB -0.457 37.458 38.000 -0.141 0.000 1.065 181 I HN 0.496 nan 8.210 nan 0.000 0.418 182 S N 0.295 115.982 115.700 -0.021 0.000 2.383 182 S HA -0.187 4.283 4.470 0.000 0.000 0.227 182 S C 1.805 176.525 174.600 0.201 0.000 1.026 182 S CA 0.590 58.817 58.200 0.045 0.000 0.981 182 S CB -0.633 62.556 63.200 -0.019 0.000 0.818 182 S HN 0.443 nan 8.310 nan 0.000 0.472 183 W N 0.990 122.333 121.300 0.071 0.000 2.363 183 W HA 0.117 4.777 4.660 0.000 0.000 0.296 183 W C 2.152 178.740 176.519 0.115 0.000 1.212 183 W CA -0.254 57.133 57.345 0.070 0.000 1.260 183 W CB -1.520 27.979 29.460 0.064 0.000 1.131 183 W HN 0.387 nan 8.180 nan 0.000 0.530 184 F N 0.997 121.100 119.950 0.255 0.000 2.146 184 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 184 F C 2.374 178.246 175.800 0.120 0.000 1.096 184 F CA 2.256 60.363 58.000 0.179 0.000 1.275 184 F CB -0.710 38.369 39.000 0.131 0.000 1.008 184 F HN -0.167 nan 8.300 nan 0.000 0.480 185 A N -0.433 122.513 122.820 0.211 0.000 1.972 185 A HA -0.177 4.143 4.320 0.000 0.000 0.219 185 A C 1.666 179.264 177.584 0.024 0.000 1.169 185 A CA 1.923 54.016 52.037 0.093 0.000 0.635 185 A CB -0.792 18.270 19.000 0.104 0.000 0.810 185 A HN 0.403 nan 8.150 nan 0.000 0.446 186 D N -1.259 119.177 120.400 0.061 0.000 2.349 186 D HA 0.246 4.886 4.640 0.000 0.000 0.224 186 D C 1.423 177.717 176.300 -0.010 0.000 1.029 186 D CA 1.062 55.086 54.000 0.040 0.000 0.879 186 D CB -0.061 40.793 40.800 0.089 0.000 0.906 186 D HN 0.579 nan 8.370 nan 0.000 0.528 187 G N 1.186 109.944 108.800 -0.069 0.000 2.162 187 G HA2 -0.404 3.556 3.960 0.000 0.000 0.260 187 G HA3 -0.404 3.556 3.960 0.000 0.000 0.260 187 G C 1.264 176.128 174.900 -0.060 0.000 0.976 187 G CA 0.369 45.397 45.100 -0.120 0.000 0.655 187 G HN 0.359 nan 8.290 nan 0.000 0.533 188 R N -1.249 119.247 120.500 -0.006 0.000 2.161 188 R HA 0.287 4.627 4.340 0.000 0.000 0.213 188 R C 1.063 177.382 176.300 0.032 0.000 1.055 188 R CA 0.707 56.797 56.100 -0.016 0.000 0.996 188 R CB 0.146 30.398 30.300 -0.080 0.000 0.901 188 R HN 0.413 nan 8.270 nan 0.000 0.456 189 L N 1.409 122.717 121.223 0.141 0.000 2.295 189 L HA 0.342 4.682 4.340 0.000 0.000 0.285 189 L C -1.008 176.068 176.870 0.344 0.000 1.035 189 L CA -0.090 54.937 54.840 0.311 0.000 0.806 189 L CB 1.131 43.505 42.059 0.525 0.000 1.214 189 L HN -0.187 nan 8.230 nan 0.000 0.426 190 K N 5.553 126.145 120.400 0.319 0.000 2.508 190 K HA 0.463 4.783 4.320 0.000 0.000 0.260 190 K C -1.427 175.089 176.600 -0.140 0.000 0.949 190 K CA -0.758 55.550 56.287 0.035 0.000 0.834 190 K CB 2.389 34.697 32.500 -0.321 0.000 1.365 190 K HN 0.524 nan 8.250 nan 0.000 0.437 191 M N 2.745 121.993 119.600 -0.587 0.000 2.149 191 M HA 0.296 4.776 4.480 0.000 0.000 0.342 191 M C -1.484 174.511 176.300 -0.507 0.000 1.068 191 M CA -0.234 54.640 55.300 -0.710 0.000 0.991 191 M CB 0.096 31.888 32.600 -1.346 0.000 1.596 191 M HN 0.610 nan 8.290 nan 0.000 0.439 192 H N 3.933 122.998 119.070 -0.007 0.000 2.609 192 H HA 0.301 4.857 4.556 0.000 0.000 0.344 192 H C -0.453 174.951 175.328 0.127 0.000 1.040 192 H CA -0.416 55.570 56.048 -0.103 0.000 1.216 192 H CB 1.141 30.566 29.762 -0.562 0.000 1.529 192 H HN 0.620 nan 8.280 nan 0.000 0.519 193 E N 3.038 123.336 120.200 0.163 0.000 2.228 193 E HA -0.336 4.014 4.350 0.000 0.000 0.213 193 E C -0.386 176.309 176.600 0.158 0.000 1.282 193 E CA 0.435 56.923 56.400 0.147 0.000 0.707 193 E CB -1.439 28.363 29.700 0.171 0.000 1.150 193 E HN 0.888 nan 8.360 nan 0.000 0.362 194 N N -2.934 115.834 118.700 0.112 0.000 2.714 194 N HA -0.241 4.499 4.740 0.000 0.000 0.250 194 N C -0.153 175.441 175.510 0.140 0.000 1.117 194 N CA 1.530 54.643 53.050 0.104 0.000 0.719 194 N CB -1.087 37.451 38.487 0.086 0.000 1.081 194 N HN 0.645 nan 8.380 nan 0.000 0.557 195 A N -0.967 121.981 122.820 0.215 0.000 2.469 195 A HA 0.903 5.223 4.320 0.000 0.000 0.299 195 A C -0.413 177.333 177.584 0.270 0.000 1.098 195 A CA 0.004 52.154 52.037 0.190 0.000 0.737 195 A CB 1.765 20.850 19.000 0.142 0.000 1.312 195 A HN 0.402 nan 8.150 nan 0.000 0.414 196 A N 0.307 123.236 122.820 0.181 0.000 2.305 196 A HA 0.688 5.008 4.320 0.000 0.000 0.322 196 A C -1.477 176.210 177.584 0.172 0.000 1.187 196 A CA -0.257 52.003 52.037 0.372 0.000 0.825 196 A CB 0.115 19.396 19.000 0.468 0.000 1.164 196 A HN 0.769 nan 8.150 nan 0.000 0.498 197 W N 1.759 123.175 121.300 0.193 0.000 2.683 197 W HA 0.585 5.245 4.660 -0.000 0.000 0.329 197 W C -0.858 175.727 176.519 0.110 0.000 1.037 197 W CA -0.582 56.854 57.345 0.151 0.000 1.232 197 W CB 1.734 31.314 29.460 0.200 0.000 1.390 197 W HN 0.502 nan 8.180 nan 0.000 0.465 198 L N 4.981 126.330 121.223 0.211 0.000 2.325 198 L HA 0.493 4.833 4.340 0.000 0.000 0.281 198 L C 0.153 177.022 176.870 -0.002 0.000 1.004 198 L CA -0.197 54.645 54.840 0.004 0.000 0.823 198 L CB 1.021 42.932 42.059 -0.246 0.000 1.236 198 L HN 0.570 nan 8.230 nan 0.000 0.415 199 D N 4.419 124.804 120.400 -0.024 0.000 2.772 199 D HA -0.206 4.434 4.640 0.000 0.000 0.233 199 D C 1.055 177.398 176.300 0.072 0.000 1.143 199 D CA 1.400 55.394 54.000 -0.011 0.000 0.700 199 D CB -1.144 39.614 40.800 -0.070 0.000 1.076 199 D HN 1.252 nan 8.370 nan 0.000 0.430 200 G N -0.586 108.310 108.800 0.161 0.000 2.184 200 G HA2 -0.341 3.619 3.960 0.000 0.000 0.264 200 G HA3 -0.341 3.619 3.960 0.000 0.000 0.264 200 G C 0.119 175.244 174.900 0.376 0.000 0.975 200 G CA 0.561 45.799 45.100 0.230 0.000 0.642 200 G HN 0.490 nan 8.290 nan 0.000 0.536 201 Q N -0.277 119.705 119.800 0.304 0.000 2.316 201 Q HA 0.420 4.760 4.340 0.000 0.000 0.264 201 Q C 0.268 176.271 176.000 0.005 0.000 0.987 201 Q CA -0.913 55.005 55.803 0.191 0.000 0.852 201 Q CB 1.865 30.651 28.738 0.080 0.000 1.287 201 Q HN 0.367 nan 8.270 nan 0.000 0.448 202 R N 3.283 123.528 120.500 -0.425 0.000 2.458 202 R HA 0.106 4.446 4.340 0.000 0.000 0.303 202 R C -0.559 175.502 176.300 -0.398 0.000 1.013 202 R CA 0.007 55.537 56.100 -0.949 0.000 1.026 202 R CB 0.139 29.746 30.300 -1.156 0.000 0.948 202 R HN 0.558 nan 8.270 nan 0.000 0.417 203 L N 7.162 128.218 121.223 -0.278 0.000 2.439 203 L HA 0.244 4.585 4.340 0.000 0.000 0.269 203 L C -1.678 175.136 176.870 -0.094 0.000 1.179 203 L CA -1.926 52.864 54.840 -0.083 0.000 0.828 203 L CB 0.611 42.698 42.059 0.047 0.000 1.106 203 L HN 0.535 nan 8.230 nan 0.000 0.467 204 P HA 0.038 nan 4.420 nan 0.000 0.270 204 P C -2.047 175.233 177.300 -0.034 0.000 1.227 204 P CA -0.835 62.230 63.100 -0.059 0.000 0.788 204 P CB 0.045 31.710 31.700 -0.060 0.000 0.926 205 P HA -0.154 nan 4.420 nan 0.000 0.217 205 P C 0.741 178.036 177.300 -0.009 0.000 1.148 205 P CA 1.609 64.694 63.100 -0.024 0.000 0.828 205 P CB -0.046 31.635 31.700 -0.032 0.000 0.783 206 Q N -0.831 118.963 119.800 -0.010 0.000 2.212 206 Q HA 0.338 4.678 4.340 0.000 0.000 0.213 206 Q C 0.702 176.720 176.000 0.030 0.000 0.874 206 Q CA 0.018 55.821 55.803 0.001 0.000 0.965 206 Q CB 0.145 28.875 28.738 -0.013 0.000 1.074 206 Q HN 0.151 nan 8.270 nan 0.000 0.473 207 G N 1.167 109.998 108.800 0.051 0.000 2.728 207 G HA2 -0.332 3.628 3.960 0.000 0.000 0.294 207 G HA3 -0.332 3.628 3.960 0.000 0.000 0.294 207 G C -0.868 174.102 174.900 0.117 0.000 1.342 207 G CA -0.787 44.382 45.100 0.114 0.000 0.866 207 G HN 0.330 nan 8.290 nan 0.000 0.534 208 Y N 1.082 121.445 120.300 0.104 0.000 2.810 208 Y HA 0.383 4.933 4.550 0.000 0.000 0.332 208 Y C 0.732 176.678 175.900 0.078 0.000 1.243 208 Y CA 1.583 59.737 58.100 0.090 0.000 1.537 208 Y CB 0.041 38.601 38.460 0.167 0.000 1.265 208 Y HN 1.570 nan 8.280 nan 0.000 0.572 209 A N 0.000 122.343 122.820 -0.795 0.000 2.254 209 A HA 0.000 4.320 4.320 0.000 0.000 0.244 209 A CA 0.000 51.703 52.037 -0.557 0.000 0.836 209 A CB 0.000 18.852 19.000 -0.247 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486