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 3gfg_1_D DATA FIRST_RESID 13 DATA SEQUENCE TIKVGILGYG LSGSVFHGPL LDVLDEYQIS KIMTSRTEEV KRDFPDAEVV DATA SEQUENCE HELEEITNDP AIELVIVTTP SGLHYEHTMA CIQAGKHVVM EKPMTATAEE DATA SEQUENCE GETLKRAADE KGVLLSVYHN RRWDNDFLTI KKLISEGSLE DINTYQVSYN DATA SEQUENCE RYRPEVQXXX XXXXXXATGT LYDLGSHIID QTLHLFGMPK AVTANVMAQR DATA SEQUENCE ENAETVDYFH LTLDYGKLQA ILYGGSIVPA NGPRYQIHGK DSSFIKYGID DATA SEQUENCE GQEDALRAGR KPEDDSWGAD VPEFYGKLTT IRGSDKKTET IPSVNGSYLT DATA SEQUENCE YYRKIAESIR EGAALPVTAE EGINVIRIIE AAMESSKEKR TIML VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.667 174.700 -0.055 0.000 1.109 13 T CA 0.000 62.060 62.100 -0.066 0.000 1.349 13 T CB 0.000 68.843 68.868 -0.042 0.000 0.612 14 I N 4.889 125.405 120.570 -0.091 0.000 2.379 14 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 14 I C 0.601 176.753 176.117 0.057 0.000 1.063 14 I CA -0.639 60.646 61.300 -0.026 0.000 1.351 14 I CB 0.699 38.656 38.000 -0.072 0.000 1.410 14 I HN 0.346 nan 8.210 nan 0.000 0.505 15 K N 6.812 127.236 120.400 0.039 0.000 2.285 15 K HA 0.418 4.738 4.320 -0.000 0.000 0.286 15 K C -0.555 176.058 176.600 0.023 0.000 1.072 15 K CA -0.404 55.895 56.287 0.021 0.000 0.913 15 K CB 1.443 33.939 32.500 -0.006 0.000 1.067 15 K HN 0.283 nan 8.250 nan 0.000 0.479 16 V N 1.372 121.284 119.914 -0.003 0.000 2.581 16 V HA 0.581 4.701 4.120 -0.000 0.000 0.303 16 V C 0.632 176.662 176.094 -0.107 0.000 1.041 16 V CA -1.024 61.251 62.300 -0.042 0.000 0.907 16 V CB 1.983 33.758 31.823 -0.079 0.000 0.994 16 V HN 0.853 nan 8.190 nan 0.000 0.442 17 G N 3.510 112.245 108.800 -0.109 0.000 2.416 17 G HA2 0.765 4.725 3.960 -0.000 0.000 0.329 17 G HA3 0.765 4.725 3.960 -0.000 0.000 0.329 17 G C -1.052 173.756 174.900 -0.155 0.000 1.173 17 G CA -0.582 44.432 45.100 -0.143 0.000 0.929 17 G HN 0.604 nan 8.290 nan 0.000 0.475 18 I N 1.694 122.156 120.570 -0.179 0.000 2.406 18 I HA 0.302 4.472 4.170 -0.000 0.000 0.290 18 I C -0.310 175.731 176.117 -0.127 0.000 0.999 18 I CA -0.652 60.553 61.300 -0.158 0.000 1.124 18 I CB 2.095 40.002 38.000 -0.154 0.000 1.289 18 I HN 0.089 nan 8.210 nan 0.000 0.441 19 L N 6.154 127.312 121.223 -0.108 0.000 2.260 19 L HA 0.663 5.003 4.340 -0.000 0.000 0.289 19 L C 0.598 177.461 176.870 -0.013 0.000 1.057 19 L CA -0.299 54.493 54.840 -0.079 0.000 0.811 19 L CB 0.741 42.748 42.059 -0.088 0.000 1.184 19 L HN 0.932 nan 8.230 nan 0.000 0.429 20 G N 2.358 111.170 108.800 0.020 0.000 2.721 20 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.686 20 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.686 20 G C -1.218 173.773 174.900 0.152 0.000 1.236 20 G CA -0.593 44.551 45.100 0.073 0.000 0.786 20 G HN 0.601 nan 8.290 nan 0.000 0.616 21 Y N 1.955 122.240 120.300 -0.025 0.000 2.720 21 Y HA 0.504 5.054 4.550 -0.000 0.000 0.264 21 Y C 1.202 177.094 175.900 -0.014 0.000 0.989 21 Y CA 0.447 58.535 58.100 -0.020 0.000 1.100 21 Y CB 0.095 38.547 38.460 -0.013 0.000 1.196 21 Y HN 1.022 nan 8.280 nan 0.000 0.631 22 G N -0.103 108.659 108.800 -0.063 0.000 2.666 22 G HA2 0.139 4.099 3.960 -0.000 0.000 0.207 22 G HA3 0.139 4.099 3.960 -0.000 0.000 0.207 22 G C 0.797 175.563 174.900 -0.225 0.000 1.481 22 G CA 0.012 45.046 45.100 -0.110 0.000 1.071 22 G HN 0.293 nan 8.290 nan 0.000 0.572 23 L N 0.101 121.201 121.223 -0.205 0.000 1.963 23 L HA -0.162 4.178 4.340 -0.000 0.000 0.220 23 L C 3.040 179.614 176.870 -0.493 0.000 1.076 23 L CA 2.918 57.546 54.840 -0.353 0.000 0.772 23 L CB -0.931 40.969 42.059 -0.265 0.000 0.892 23 L HN 0.427 nan 8.230 nan 0.000 0.435 24 S N -0.278 115.283 115.700 -0.231 0.000 2.365 24 S HA -0.204 4.266 4.470 -0.000 0.000 0.221 24 S C 1.855 176.492 174.600 0.061 0.000 1.037 24 S CA 1.476 59.690 58.200 0.024 0.000 1.060 24 S CB -1.315 61.988 63.200 0.172 0.000 0.974 24 S HN 0.747 nan 8.310 nan 0.000 0.427 25 G N 0.991 109.767 108.800 -0.039 0.000 2.421 25 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 25 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 25 G C 1.713 176.539 174.900 -0.125 0.000 1.171 25 G CA 1.502 46.591 45.100 -0.018 0.000 0.775 25 G HN 0.667 nan 8.290 nan 0.000 0.543 26 S N -0.548 114.835 115.700 -0.528 0.000 2.425 26 S HA 0.079 4.549 4.470 -0.000 0.000 0.225 26 S C 2.079 176.494 174.600 -0.308 0.000 1.024 26 S CA 1.281 58.966 58.200 -0.858 0.000 0.951 26 S CB 0.127 62.546 63.200 -1.301 0.000 0.796 26 S HN 0.117 nan 8.310 nan 0.000 0.498 27 V N -0.337 119.408 119.914 -0.283 0.000 2.908 27 V HA 0.288 4.408 4.120 -0.000 0.000 0.240 27 V C 1.820 177.951 176.094 0.061 0.000 1.117 27 V CA 0.594 62.782 62.300 -0.186 0.000 1.133 27 V CB -0.581 30.986 31.823 -0.427 0.000 0.857 27 V HN 0.385 nan 8.190 nan 0.000 0.478 28 F N -0.385 119.598 119.950 0.055 0.000 2.446 28 F HA 0.220 4.747 4.527 -0.000 0.000 0.292 28 F C 2.335 178.051 175.800 -0.140 0.000 1.096 28 F CA 0.629 58.639 58.000 0.017 0.000 1.438 28 F CB -0.635 38.373 39.000 0.012 0.000 1.107 28 F HN 0.226 nan 8.300 nan 0.000 0.546 29 H N -1.341 117.803 119.070 0.123 0.000 2.368 29 H HA 0.214 4.770 4.556 -0.000 0.000 0.311 29 H C 2.406 177.722 175.328 -0.020 0.000 1.042 29 H CA 0.909 56.953 56.048 -0.006 0.000 1.377 29 H CB -0.708 28.981 29.762 -0.121 0.000 1.473 29 H HN 0.198 nan 8.280 nan 0.000 0.593 30 G N 2.753 111.663 108.800 0.183 0.000 2.681 30 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 30 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 30 G C -0.780 174.284 174.900 0.274 0.000 1.210 30 G CA 1.260 46.536 45.100 0.293 0.000 0.783 30 G HN 0.348 nan 8.290 nan 0.000 0.609 31 P HA 0.006 nan 4.420 nan 0.000 0.220 31 P C 2.030 179.349 177.300 0.033 0.000 1.148 31 P CA 0.669 63.821 63.100 0.086 0.000 0.803 31 P CB -0.081 31.668 31.700 0.082 0.000 0.782 32 L N -1.514 119.734 121.223 0.042 0.000 2.023 32 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 32 L C 2.459 179.301 176.870 -0.048 0.000 1.073 32 L CA 1.300 56.148 54.840 0.012 0.000 0.745 32 L CB -1.142 40.998 42.059 0.135 0.000 0.900 32 L HN -0.076 nan 8.230 nan 0.000 0.435 33 L N -0.076 121.041 121.223 -0.176 0.000 2.079 33 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 33 L C 2.218 179.094 176.870 0.009 0.000 1.081 33 L CA 1.379 56.059 54.840 -0.267 0.000 0.752 33 L CB -0.614 41.155 42.059 -0.483 0.000 0.896 33 L HN 0.335 nan 8.230 nan 0.000 0.433 34 D N -0.092 120.370 120.400 0.103 0.000 2.221 34 D HA -0.156 4.484 4.640 -0.000 0.000 0.204 34 D C 1.959 178.292 176.300 0.055 0.000 0.982 34 D CA 1.328 55.417 54.000 0.148 0.000 0.857 34 D CB 0.194 41.049 40.800 0.091 0.000 0.934 34 D HN 0.250 nan 8.370 nan 0.000 0.475 35 V N -1.543 118.379 119.914 0.014 0.000 3.406 35 V HA 0.211 4.331 4.120 -0.000 0.000 0.263 35 V C 0.866 176.973 176.094 0.022 0.000 1.172 35 V CA 0.028 62.322 62.300 -0.011 0.000 1.140 35 V CB -0.694 31.086 31.823 -0.072 0.000 0.784 35 V HN 0.002 nan 8.190 nan 0.000 0.467 36 L N 1.604 122.872 121.223 0.074 0.000 2.278 36 L HA 0.399 4.739 4.340 -0.000 0.000 0.287 36 L C 1.004 177.935 176.870 0.102 0.000 1.072 36 L CA -0.339 54.571 54.840 0.116 0.000 0.819 36 L CB 0.833 43.038 42.059 0.243 0.000 1.176 36 L HN 0.045 nan 8.230 nan 0.000 0.435 37 D N 1.365 121.786 120.400 0.035 0.000 2.190 37 D HA -0.189 4.451 4.640 -0.000 0.000 0.200 37 D C 1.644 177.919 176.300 -0.043 0.000 0.992 37 D CA 1.335 55.337 54.000 0.004 0.000 0.854 37 D CB 0.236 41.029 40.800 -0.012 0.000 0.936 37 D HN 0.578 nan 8.370 nan 0.000 0.462 38 E N -0.961 119.169 120.200 -0.116 0.000 2.204 38 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 38 E C -0.138 176.209 176.600 -0.422 0.000 0.990 38 E CA 0.740 56.953 56.400 -0.311 0.000 0.821 38 E CB -0.055 29.355 29.700 -0.484 0.000 0.750 38 E HN 0.427 nan 8.360 nan 0.000 0.477 39 Y N 0.023 120.309 120.300 -0.022 0.000 2.387 39 Y HA 0.389 4.939 4.550 -0.000 0.000 0.336 39 Y C 0.030 175.914 175.900 -0.026 0.000 1.067 39 Y CA -0.933 57.144 58.100 -0.037 0.000 1.114 39 Y CB 1.463 39.879 38.460 -0.073 0.000 1.208 39 Y HN -0.226 nan 8.280 nan 0.000 0.458 40 Q N 3.489 123.364 119.800 0.126 0.000 2.310 40 Q HA 0.517 4.857 4.340 -0.000 0.000 0.270 40 Q C -1.521 174.486 176.000 0.012 0.000 1.025 40 Q CA -1.107 54.734 55.803 0.064 0.000 0.772 40 Q CB 1.583 30.338 28.738 0.029 0.000 1.253 40 Q HN 0.774 nan 8.270 nan 0.000 0.450 41 I N 2.446 122.986 120.570 -0.051 0.000 2.325 41 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 41 I C -0.350 175.658 176.117 -0.181 0.000 1.019 41 I CA 0.705 61.882 61.300 -0.204 0.000 1.302 41 I CB 1.557 39.266 38.000 -0.486 0.000 1.401 41 I HN 0.612 nan 8.210 nan 0.000 0.485 42 S N 5.613 121.218 115.700 -0.158 0.000 2.506 42 S HA 0.305 4.775 4.470 -0.000 0.000 0.230 42 S C 0.196 174.707 174.600 -0.147 0.000 1.066 42 S CA 0.309 58.438 58.200 -0.118 0.000 0.940 42 S CB 0.086 63.237 63.200 -0.083 0.000 0.818 42 S HN 0.653 nan 8.310 nan 0.000 0.518 43 K N 0.604 120.895 120.400 -0.182 0.000 2.502 43 K HA 0.585 4.905 4.320 -0.000 0.000 0.257 43 K C -1.614 174.843 176.600 -0.239 0.000 0.938 43 K CA -0.372 55.800 56.287 -0.192 0.000 0.819 43 K CB 2.377 34.786 32.500 -0.152 0.000 1.333 43 K HN 0.039 nan 8.250 nan 0.000 0.434 44 I N 2.251 122.666 120.570 -0.259 0.000 2.499 44 I HA 0.314 4.484 4.170 -0.000 0.000 0.288 44 I C -0.511 175.466 176.117 -0.233 0.000 1.048 44 I CA -0.714 60.426 61.300 -0.266 0.000 1.062 44 I CB 2.060 39.828 38.000 -0.387 0.000 1.238 44 I HN 0.479 nan 8.210 nan 0.000 0.426 45 M N 6.299 125.793 119.600 -0.177 0.000 2.105 45 M HA 0.372 4.852 4.480 -0.000 0.000 0.350 45 M C -0.606 175.643 176.300 -0.086 0.000 1.308 45 M CA 0.724 55.932 55.300 -0.154 0.000 1.108 45 M CB 0.449 32.972 32.600 -0.128 0.000 1.622 45 M HN 0.782 nan 8.290 nan 0.000 0.468 46 T N 1.440 115.940 114.554 -0.090 0.000 2.927 46 T HA 0.176 4.526 4.350 -0.000 0.000 0.350 46 T C 0.514 175.268 174.700 0.089 0.000 1.746 46 T CA -0.090 62.022 62.100 0.020 0.000 1.081 46 T CB 0.872 69.768 68.868 0.047 0.000 1.551 46 T HN 0.745 nan 8.240 nan 0.000 0.489 47 S N 2.157 117.952 115.700 0.157 0.000 2.470 47 S HA 0.116 4.586 4.470 -0.000 0.000 0.225 47 S C 1.039 175.726 174.600 0.145 0.000 1.006 47 S CA 0.052 58.369 58.200 0.196 0.000 0.934 47 S CB -0.287 62.982 63.200 0.115 0.000 0.778 47 S HN 0.675 nan 8.310 nan 0.000 0.517 48 R N 2.548 123.122 120.500 0.123 0.000 4.510 48 R HA 0.205 4.545 4.340 -0.000 0.000 0.170 48 R C 0.793 177.143 176.300 0.084 0.000 1.906 48 R CA 0.380 56.556 56.100 0.126 0.000 1.492 48 R CB -0.769 29.654 30.300 0.204 0.000 1.383 48 R HN 0.408 nan 8.270 nan 0.000 0.823 49 T N 0.147 114.744 114.554 0.072 0.000 2.708 49 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 49 T C 1.527 176.243 174.700 0.026 0.000 1.037 49 T CA 0.924 63.045 62.100 0.035 0.000 1.146 49 T CB 0.056 68.967 68.868 0.071 0.000 0.865 49 T HN 0.400 nan 8.240 nan 0.000 0.435 50 E N 1.208 121.436 120.200 0.046 0.000 2.077 50 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 50 E C 2.303 178.937 176.600 0.058 0.000 0.989 50 E CA 1.148 57.574 56.400 0.043 0.000 0.800 50 E CB -0.211 29.515 29.700 0.042 0.000 0.746 50 E HN 0.629 nan 8.360 nan 0.000 0.452 51 E N 0.250 120.508 120.200 0.096 0.000 2.085 51 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 51 E C 2.239 178.946 176.600 0.180 0.000 0.994 51 E CA 1.181 57.679 56.400 0.164 0.000 0.801 51 E CB -0.012 29.838 29.700 0.250 0.000 0.743 51 E HN 0.010 nan 8.360 nan 0.000 0.453 52 V N 1.293 121.234 119.914 0.045 0.000 2.295 52 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 52 V C 2.316 178.424 176.094 0.023 0.000 1.049 52 V CA 1.889 64.127 62.300 -0.103 0.000 1.024 52 V CB -0.434 31.206 31.823 -0.305 0.000 0.648 52 V HN 0.205 nan 8.190 nan 0.000 0.447 53 K N -0.146 120.259 120.400 0.009 0.000 2.127 53 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 53 K C 2.326 178.936 176.600 0.018 0.000 1.047 53 K CA 1.705 58.002 56.287 0.016 0.000 0.927 53 K CB -0.109 32.398 32.500 0.012 0.000 0.716 53 K HN 0.381 nan 8.250 nan 0.000 0.450 54 R N -0.240 120.274 120.500 0.024 0.000 2.153 54 R HA -0.043 4.297 4.340 -0.000 0.000 0.218 54 R C 1.219 177.491 176.300 -0.047 0.000 1.072 54 R CA 1.093 57.193 56.100 0.001 0.000 0.990 54 R CB 0.107 30.418 30.300 0.017 0.000 0.889 54 R HN 0.268 nan 8.270 nan 0.000 0.452 55 D N -0.725 119.643 120.400 -0.053 0.000 2.323 55 D HA 0.035 4.675 4.640 -0.000 0.000 0.218 55 D C -0.202 175.713 176.300 -0.643 0.000 0.973 55 D CA 0.918 54.740 54.000 -0.295 0.000 0.890 55 D CB 0.408 41.124 40.800 -0.141 0.000 1.011 55 D HN 0.026 nan 8.370 nan 0.000 0.499 56 F N -0.048 119.885 119.950 -0.028 0.000 2.824 56 F HA 0.294 4.821 4.527 -0.000 0.000 0.375 56 F C -1.934 173.834 175.800 -0.054 0.000 1.190 56 F CA -1.729 56.243 58.000 -0.047 0.000 1.180 56 F CB 2.161 41.114 39.000 -0.078 0.000 1.477 56 F HN -0.247 nan 8.300 nan 0.000 0.542 57 P HA -0.130 nan 4.420 nan 0.000 0.218 57 P C 0.803 178.127 177.300 0.039 0.000 1.148 57 P CA 1.432 64.554 63.100 0.036 0.000 0.822 57 P CB 0.353 32.060 31.700 0.012 0.000 0.784 58 D N -1.287 119.149 120.400 0.060 0.000 2.350 58 D HA 0.126 4.766 4.640 -0.000 0.000 0.213 58 D C 0.905 177.214 176.300 0.015 0.000 1.031 58 D CA 0.185 54.205 54.000 0.034 0.000 0.861 58 D CB -0.141 40.680 40.800 0.035 0.000 0.926 58 D HN 0.091 nan 8.370 nan 0.000 0.520 59 A N 0.764 123.601 122.820 0.028 0.000 2.351 59 A HA 0.248 4.568 4.320 -0.000 0.000 0.257 59 A C 0.198 177.736 177.584 -0.078 0.000 1.087 59 A CA -0.192 51.812 52.037 -0.055 0.000 0.798 59 A CB 0.728 19.658 19.000 -0.116 0.000 1.033 59 A HN -0.036 nan 8.150 nan 0.000 0.488 60 E N 0.964 121.096 120.200 -0.114 0.000 2.134 60 E HA 0.465 4.815 4.350 -0.000 0.000 0.278 60 E C -1.144 175.356 176.600 -0.166 0.000 0.959 60 E CA -0.513 55.819 56.400 -0.113 0.000 0.783 60 E CB 1.275 30.916 29.700 -0.098 0.000 1.095 60 E HN 0.429 nan 8.360 nan 0.000 0.399 61 V N 5.377 125.187 119.914 -0.173 0.000 2.488 61 V HA 0.218 4.338 4.120 -0.000 0.000 0.277 61 V C 0.360 176.256 176.094 -0.331 0.000 1.046 61 V CA -0.287 61.859 62.300 -0.256 0.000 0.986 61 V CB 0.703 32.395 31.823 -0.220 0.000 0.989 61 V HN 0.508 nan 8.190 nan 0.000 0.475 62 V N 2.359 122.032 119.914 -0.402 0.000 3.155 62 V HA 0.645 4.765 4.120 -0.000 0.000 0.313 62 V C 0.149 175.899 176.094 -0.574 0.000 1.162 62 V CA -0.462 61.588 62.300 -0.417 0.000 1.048 62 V CB 2.315 34.019 31.823 -0.198 0.000 1.092 62 V HN 0.767 nan 8.190 nan 0.000 0.447 63 H N -0.687 118.357 119.070 -0.044 0.000 3.457 63 H HA 0.463 5.019 4.556 -0.000 0.000 0.255 63 H C -0.353 174.958 175.328 -0.029 0.000 1.082 63 H CA 0.128 56.158 56.048 -0.030 0.000 1.189 63 H CB 1.493 31.243 29.762 -0.020 0.000 1.511 63 H HN 0.737 nan 8.280 nan 0.000 0.527 64 E N 0.951 121.178 120.200 0.044 0.000 2.212 64 E HA 0.166 4.516 4.350 -0.000 0.000 0.268 64 E C 0.585 177.157 176.600 -0.047 0.000 0.902 64 E CA -0.423 55.984 56.400 0.011 0.000 0.779 64 E CB 2.511 32.222 29.700 0.018 0.000 1.172 64 E HN -0.045 nan 8.360 nan 0.000 0.409 65 L N 2.943 124.125 121.223 -0.068 0.000 2.079 65 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 65 L C 1.054 177.866 176.870 -0.097 0.000 1.081 65 L CA 1.980 56.742 54.840 -0.130 0.000 0.752 65 L CB -0.061 41.895 42.059 -0.171 0.000 0.896 65 L HN 0.592 nan 8.230 nan 0.000 0.433 66 E N -0.100 120.064 120.200 -0.060 0.000 2.472 66 E HA -0.139 4.211 4.350 -0.000 0.000 0.200 66 E C 1.748 178.317 176.600 -0.052 0.000 1.046 66 E CA 0.697 57.067 56.400 -0.049 0.000 0.871 66 E CB -0.127 29.556 29.700 -0.030 0.000 0.806 66 E HN 0.624 nan 8.360 nan 0.000 0.533 67 E N -0.492 119.673 120.200 -0.059 0.000 2.481 67 E HA 0.053 4.403 4.350 -0.000 0.000 0.195 67 E C 1.281 177.836 176.600 -0.076 0.000 1.047 67 E CA 0.245 56.609 56.400 -0.061 0.000 0.867 67 E CB 0.275 29.938 29.700 -0.061 0.000 0.858 67 E HN 0.315 nan 8.360 nan 0.000 0.513 68 I N -0.020 120.498 120.570 -0.087 0.000 3.136 68 I HA -0.133 4.037 4.170 -0.000 0.000 0.262 68 I C 2.556 178.624 176.117 -0.081 0.000 1.132 68 I CA 0.879 62.123 61.300 -0.093 0.000 1.450 68 I CB -0.012 37.918 38.000 -0.117 0.000 1.315 68 I HN 0.130 nan 8.210 nan 0.000 0.460 69 T N -0.845 113.660 114.554 -0.081 0.000 2.708 69 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 69 T C 1.526 176.192 174.700 -0.057 0.000 1.037 69 T CA 1.472 63.531 62.100 -0.070 0.000 1.146 69 T CB -0.468 68.361 68.868 -0.066 0.000 0.865 69 T HN 0.112 nan 8.240 nan 0.000 0.435 70 N N 1.713 120.383 118.700 -0.051 0.000 2.494 70 N HA 0.051 4.791 4.740 -0.000 0.000 0.182 70 N C 0.161 175.646 175.510 -0.042 0.000 1.076 70 N CA 0.394 53.419 53.050 -0.042 0.000 0.908 70 N CB -0.460 38.006 38.487 -0.035 0.000 0.967 70 N HN 0.541 nan 8.380 nan 0.000 0.449 71 D N 1.634 122.005 120.400 -0.049 0.000 2.338 71 D HA 0.059 4.699 4.640 -0.000 0.000 0.255 71 D C -1.377 174.895 176.300 -0.046 0.000 1.237 71 D CA -1.893 52.079 54.000 -0.047 0.000 0.883 71 D CB 1.410 42.177 40.800 -0.054 0.000 1.087 71 D HN 0.085 nan 8.370 nan 0.000 0.485 72 P HA -0.112 nan 4.420 nan 0.000 0.220 72 P C 0.892 178.170 177.300 -0.037 0.000 1.148 72 P CA 0.732 63.809 63.100 -0.038 0.000 0.803 72 P CB 0.252 31.933 31.700 -0.031 0.000 0.782 73 A N -0.139 122.660 122.820 -0.035 0.000 2.016 73 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 73 A C 1.332 178.897 177.584 -0.031 0.000 1.162 73 A CA 0.427 52.446 52.037 -0.031 0.000 0.662 73 A CB -0.847 18.135 19.000 -0.029 0.000 0.812 73 A HN 0.035 nan 8.150 nan 0.000 0.450 74 I N 1.105 121.651 120.570 -0.039 0.000 2.683 74 I HA 0.024 4.194 4.170 -0.000 0.000 0.286 74 I C 0.830 176.927 176.117 -0.033 0.000 1.175 74 I CA 0.572 61.849 61.300 -0.039 0.000 1.429 74 I CB 0.060 38.027 38.000 -0.054 0.000 1.371 74 I HN 0.441 nan 8.210 nan 0.000 0.569 75 E N 4.266 124.463 120.200 -0.006 0.000 2.332 75 E HA 0.158 4.508 4.350 -0.000 0.000 0.202 75 E C -0.324 176.306 176.600 0.051 0.000 0.877 75 E CA 0.026 56.434 56.400 0.014 0.000 0.979 75 E CB 0.747 30.488 29.700 0.068 0.000 0.969 75 E HN 0.410 nan 8.360 nan 0.000 0.495 76 L N 0.943 122.212 121.223 0.075 0.000 2.431 76 L HA 0.433 4.773 4.340 -0.000 0.000 0.266 76 L C -1.519 175.370 176.870 0.031 0.000 0.978 76 L CA -0.930 53.977 54.840 0.111 0.000 0.822 76 L CB 2.198 44.368 42.059 0.185 0.000 1.310 76 L HN -0.283 nan 8.230 nan 0.000 0.409 77 V N 5.585 125.509 119.914 0.016 0.000 2.495 77 V HA 0.540 4.660 4.120 -0.000 0.000 0.298 77 V C -0.325 175.745 176.094 -0.041 0.000 1.031 77 V CA -0.582 61.695 62.300 -0.038 0.000 0.871 77 V CB 1.772 33.559 31.823 -0.059 0.000 0.988 77 V HN 0.527 nan 8.190 nan 0.000 0.432 78 I N 4.979 125.493 120.570 -0.094 0.000 2.312 78 I HA 0.323 4.493 4.170 -0.000 0.000 0.290 78 I C -0.004 176.011 176.117 -0.170 0.000 1.008 78 I CA -0.541 60.673 61.300 -0.143 0.000 1.226 78 I CB 1.397 39.264 38.000 -0.222 0.000 1.371 78 I HN 0.240 nan 8.210 nan 0.000 0.468 79 V N 6.735 126.554 119.914 -0.158 0.000 2.353 79 V HA 0.218 4.338 4.120 -0.000 0.000 0.264 79 V C 1.164 177.173 176.094 -0.143 0.000 1.049 79 V CA -0.038 62.196 62.300 -0.110 0.000 0.896 79 V CB 0.881 32.652 31.823 -0.086 0.000 1.025 79 V HN 0.923 nan 8.190 nan 0.000 0.475 80 T N -0.398 114.112 114.554 -0.073 0.000 3.145 80 T HA 0.101 4.451 4.350 -0.000 0.000 0.281 80 T C 0.729 175.481 174.700 0.087 0.000 1.003 80 T CA 0.280 62.357 62.100 -0.040 0.000 0.901 80 T CB -0.003 68.788 68.868 -0.129 0.000 1.112 80 T HN 0.668 nan 8.240 nan 0.000 0.535 81 T N 1.573 116.218 114.554 0.152 0.000 2.748 81 T HA 0.443 4.793 4.350 -0.000 0.000 0.304 81 T C -2.465 172.305 174.700 0.118 0.000 1.041 81 T CA -1.073 61.121 62.100 0.157 0.000 1.033 81 T CB -0.166 68.848 68.868 0.244 0.000 0.995 81 T HN 0.080 nan 8.240 nan 0.000 0.536 82 P HA 0.216 nan 4.420 nan 0.000 0.272 82 P C 0.980 178.101 177.300 -0.298 0.000 1.240 82 P CA -0.418 62.633 63.100 -0.082 0.000 0.791 82 P CB 0.263 31.919 31.700 -0.074 0.000 0.978 83 S N 0.804 116.259 115.700 -0.409 0.000 2.392 83 S HA -0.151 4.319 4.470 -0.000 0.000 0.232 83 S C 1.835 176.084 174.600 -0.586 0.000 1.041 83 S CA 1.987 59.759 58.200 -0.712 0.000 1.026 83 S CB -1.197 61.768 63.200 -0.392 0.000 0.845 83 S HN 0.746 nan 8.310 nan 0.000 0.465 84 G N -0.650 107.949 108.800 -0.335 0.000 3.141 84 G HA2 0.301 4.261 3.960 -0.000 0.000 0.218 84 G HA3 0.301 4.261 3.960 -0.000 0.000 0.218 84 G C 0.735 175.530 174.900 -0.175 0.000 1.170 84 G CA -0.059 44.910 45.100 -0.218 0.000 0.769 84 G HN 0.464 nan 8.290 nan 0.000 0.546 85 L N -0.925 120.165 121.223 -0.222 0.000 2.766 85 L HA 0.342 4.681 4.340 -0.000 0.000 0.242 85 L C 1.885 178.681 176.870 -0.124 0.000 1.136 85 L CA 0.032 54.714 54.840 -0.265 0.000 0.933 85 L CB -0.099 41.651 42.059 -0.514 0.000 1.241 85 L HN 0.248 nan 8.230 nan 0.000 0.522 86 H N -1.601 117.427 119.070 -0.070 0.000 2.319 86 H HA -0.264 4.292 4.556 -0.000 0.000 0.299 86 H C 1.873 177.228 175.328 0.045 0.000 1.092 86 H CA 2.138 58.188 56.048 0.004 0.000 1.302 86 H CB 0.087 29.861 29.762 0.021 0.000 1.373 86 H HN 0.340 nan 8.280 nan 0.000 0.497 87 Y N 1.615 121.972 120.300 0.095 0.000 2.089 87 Y HA -0.273 4.277 4.550 0.000 0.000 0.282 87 Y C 2.694 178.625 175.900 0.051 0.000 1.139 87 Y CA 2.006 60.141 58.100 0.058 0.000 1.123 87 Y CB -0.227 38.249 38.460 0.026 0.000 0.980 87 Y HN 0.192 nan 8.280 nan 0.000 0.493 88 E N -0.845 119.467 120.200 0.187 0.000 2.033 88 E HA -0.331 4.019 4.350 -0.000 0.000 0.199 88 E C 2.095 178.753 176.600 0.096 0.000 1.011 88 E CA 2.100 58.567 56.400 0.112 0.000 0.815 88 E CB -0.555 29.193 29.700 0.080 0.000 0.755 88 E HN 0.747 nan 8.360 nan 0.000 0.451 89 H N -1.116 117.961 119.070 0.011 0.000 2.357 89 H HA -0.060 4.496 4.556 0.000 0.000 0.301 89 H C 2.222 177.517 175.328 -0.055 0.000 1.082 89 H CA 1.311 57.352 56.048 -0.012 0.000 1.342 89 H CB 0.160 29.933 29.762 0.019 0.000 1.389 89 H HN 0.230 nan 8.280 nan 0.000 0.511 90 T N 0.861 115.446 114.554 0.053 0.000 2.737 90 T HA -0.163 4.187 4.350 -0.000 0.000 0.265 90 T C 2.002 176.643 174.700 -0.098 0.000 1.038 90 T CA 1.240 63.319 62.100 -0.035 0.000 1.144 90 T CB -0.204 68.633 68.868 -0.052 0.000 0.866 90 T HN 0.163 nan 8.240 nan 0.000 0.434 91 M N 1.841 121.319 119.600 -0.204 0.000 2.213 91 M HA 0.116 4.596 4.480 -0.000 0.000 0.263 91 M C 2.173 178.400 176.300 -0.122 0.000 1.062 91 M CA 1.192 56.345 55.300 -0.245 0.000 1.105 91 M CB -0.649 31.652 32.600 -0.499 0.000 1.385 91 M HN 0.200 nan 8.290 nan 0.000 0.417 92 A N -1.166 121.610 122.820 -0.073 0.000 1.929 92 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 92 A C 2.294 179.847 177.584 -0.052 0.000 1.176 92 A CA 1.530 53.542 52.037 -0.043 0.000 0.628 92 A CB -1.402 17.591 19.000 -0.013 0.000 0.816 92 A HN 0.670 nan 8.150 nan 0.000 0.444 93 C N -0.494 118.773 119.300 -0.056 0.000 2.413 93 C HA -0.097 4.363 4.460 -0.000 0.000 0.276 93 C C 2.532 177.486 174.990 -0.059 0.000 1.248 93 C CA 0.981 59.963 59.018 -0.059 0.000 1.742 93 C CB -1.390 26.319 27.740 -0.053 0.000 2.017 93 C HN 0.630 nan 8.230 nan 0.000 0.481 94 I N 0.503 121.038 120.570 -0.058 0.000 2.179 94 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 94 I C 2.655 178.741 176.117 -0.051 0.000 1.088 94 I CA 1.352 62.620 61.300 -0.052 0.000 1.357 94 I CB -0.603 37.366 38.000 -0.051 0.000 1.051 94 I HN 0.306 nan 8.210 nan 0.000 0.409 95 Q N 0.673 120.443 119.800 -0.050 0.000 2.135 95 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 95 Q C 2.221 178.197 176.000 -0.041 0.000 0.981 95 Q CA 1.826 57.606 55.803 -0.039 0.000 0.856 95 Q CB -0.572 28.146 28.738 -0.033 0.000 0.902 95 Q HN 0.592 nan 8.270 nan 0.000 0.425 96 A N -0.527 122.263 122.820 -0.050 0.000 2.251 96 A HA 0.380 4.700 4.320 -0.000 0.000 0.209 96 A C 1.271 178.815 177.584 -0.068 0.000 1.187 96 A CA 0.798 52.803 52.037 -0.053 0.000 0.823 96 A CB -0.198 18.770 19.000 -0.055 0.000 0.846 96 A HN 0.395 nan 8.150 nan 0.000 0.486 97 G N -0.200 108.554 108.800 -0.077 0.000 2.171 97 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.238 97 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.238 97 G C -0.135 174.664 174.900 -0.169 0.000 1.039 97 G CA 0.255 45.293 45.100 -0.105 0.000 0.759 97 G HN 0.401 nan 8.290 nan 0.000 0.501 98 K N 0.566 120.875 120.400 -0.152 0.000 2.118 98 K HA 0.485 4.805 4.320 -0.000 0.000 0.254 98 K C 0.285 176.781 176.600 -0.173 0.000 0.961 98 K CA -0.843 55.336 56.287 -0.180 0.000 0.876 98 K CB 0.874 33.319 32.500 -0.092 0.000 1.077 98 K HN 0.379 nan 8.250 nan 0.000 0.440 99 H N 0.370 119.441 119.070 0.002 0.000 2.629 99 H HA 0.242 4.798 4.556 -0.000 0.000 0.357 99 H C -0.209 175.127 175.328 0.013 0.000 1.121 99 H CA -0.306 55.751 56.048 0.014 0.000 1.406 99 H CB 0.845 30.626 29.762 0.031 0.000 1.456 99 H HN 0.068 nan 8.280 nan 0.000 0.579 100 V N 3.461 123.463 119.914 0.147 0.000 2.531 100 V HA 0.135 4.255 4.120 -0.000 0.000 0.301 100 V C -0.025 176.124 176.094 0.091 0.000 1.034 100 V CA -0.828 61.518 62.300 0.077 0.000 0.865 100 V CB 2.203 34.043 31.823 0.028 0.000 0.995 100 V HN 0.437 nan 8.190 nan 0.000 0.424 101 V N 6.299 126.267 119.914 0.090 0.000 2.350 101 V HA 0.443 4.563 4.120 -0.000 0.000 0.276 101 V C 0.171 176.270 176.094 0.008 0.000 1.028 101 V CA -0.246 62.127 62.300 0.122 0.000 0.860 101 V CB 1.350 33.319 31.823 0.243 0.000 0.990 101 V HN 0.827 nan 8.190 nan 0.000 0.453 102 M N 3.675 123.268 119.600 -0.012 0.000 2.264 102 M HA 0.478 4.958 4.480 -0.000 0.000 0.352 102 M C 0.126 176.340 176.300 -0.143 0.000 1.173 102 M CA -0.601 54.605 55.300 -0.157 0.000 1.075 102 M CB 1.095 33.586 32.600 -0.181 0.000 1.621 102 M HN 0.422 nan 8.290 nan 0.000 0.457 103 E N 2.588 122.645 120.200 -0.237 0.000 2.418 103 E HA 0.071 4.421 4.350 -0.000 0.000 0.261 103 E C -0.614 175.948 176.600 -0.063 0.000 1.070 103 E CA 0.115 56.478 56.400 -0.062 0.000 0.931 103 E CB 0.752 30.480 29.700 0.047 0.000 0.954 103 E HN 0.418 nan 8.360 nan 0.000 0.439 104 K N 2.171 122.559 120.400 -0.020 0.000 2.126 104 K HA 0.400 4.720 4.320 -0.000 0.000 0.257 104 K C -2.392 174.258 176.600 0.084 0.000 1.007 104 K CA -1.749 54.495 56.287 -0.071 0.000 0.928 104 K CB -0.664 31.650 32.500 -0.310 0.000 1.013 104 K HN 0.119 nan 8.250 nan 0.000 0.473 105 P HA -0.039 nan 4.420 nan 0.000 0.271 105 P C 0.469 177.880 177.300 0.186 0.000 1.216 105 P CA -0.317 62.862 63.100 0.132 0.000 0.776 105 P CB 0.879 32.715 31.700 0.227 0.000 0.881 106 M N 2.183 121.877 119.600 0.157 0.000 2.255 106 M HA -0.151 4.329 4.480 -0.000 0.000 0.260 106 M C 0.452 176.893 176.300 0.233 0.000 1.069 106 M CA 2.587 57.982 55.300 0.159 0.000 1.089 106 M CB -0.312 32.377 32.600 0.148 0.000 1.269 106 M HN 0.601 nan 8.290 nan 0.000 0.434 107 T N -4.293 110.373 114.554 0.187 0.000 2.696 107 T HA 0.689 5.039 4.350 -0.000 0.000 0.291 107 T C 0.312 175.061 174.700 0.081 0.000 1.095 107 T CA -0.484 61.697 62.100 0.135 0.000 1.026 107 T CB 1.266 70.222 68.868 0.147 0.000 1.390 107 T HN 0.207 nan 8.240 nan 0.000 0.513 108 A N 0.593 123.406 122.820 -0.012 0.000 1.970 108 A HA 0.375 4.695 4.320 -0.000 0.000 0.216 108 A C 1.375 179.057 177.584 0.163 0.000 1.170 108 A CA 1.379 53.393 52.037 -0.037 0.000 0.645 108 A CB -0.886 18.026 19.000 -0.147 0.000 0.816 108 A HN 1.268 nan 8.150 nan 0.000 0.447 109 T N -5.630 108.982 114.554 0.097 0.000 2.916 109 T HA 0.653 5.003 4.350 -0.000 0.000 0.292 109 T C 0.854 175.605 174.700 0.085 0.000 1.055 109 T CA -0.049 62.103 62.100 0.087 0.000 1.009 109 T CB 1.704 70.596 68.868 0.039 0.000 1.118 109 T HN 0.494 nan 8.240 nan 0.000 0.497 110 A N 0.537 123.400 122.820 0.071 0.000 1.933 110 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 110 A C 2.135 179.757 177.584 0.063 0.000 1.175 110 A CA 1.678 53.754 52.037 0.066 0.000 0.628 110 A CB -0.976 18.052 19.000 0.048 0.000 0.814 110 A HN 0.985 nan 8.150 nan 0.000 0.444 111 E N -0.361 119.868 120.200 0.048 0.000 2.150 111 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 111 E C 1.878 178.517 176.600 0.065 0.000 0.985 111 E CA 1.155 57.582 56.400 0.044 0.000 0.814 111 E CB -0.028 29.685 29.700 0.022 0.000 0.752 111 E HN 0.777 nan 8.360 nan 0.000 0.466 112 E N -0.412 119.825 120.200 0.062 0.000 2.047 112 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 112 E C 2.043 178.769 176.600 0.210 0.000 0.987 112 E CA 0.959 57.432 56.400 0.122 0.000 0.799 112 E CB -0.290 29.451 29.700 0.069 0.000 0.752 112 E HN 0.317 nan 8.360 nan 0.000 0.449 113 G N 1.710 110.601 108.800 0.151 0.000 2.514 113 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.217 113 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.217 113 G C 1.416 176.384 174.900 0.113 0.000 1.198 113 G CA 0.862 46.041 45.100 0.132 0.000 0.780 113 G HN 0.102 nan 8.290 nan 0.000 0.565 114 E N 0.183 120.440 120.200 0.096 0.000 2.086 114 E HA -0.138 4.212 4.350 -0.000 0.000 0.200 114 E C 2.762 179.415 176.600 0.089 0.000 1.012 114 E CA 1.645 58.093 56.400 0.080 0.000 0.812 114 E CB -0.890 28.849 29.700 0.065 0.000 0.743 114 E HN 0.374 nan 8.360 nan 0.000 0.453 115 T N 1.615 116.241 114.554 0.120 0.000 2.746 115 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 115 T C 2.132 176.900 174.700 0.113 0.000 1.039 115 T CA 0.733 62.917 62.100 0.139 0.000 1.142 115 T CB -0.186 68.815 68.868 0.222 0.000 0.866 115 T HN 0.079 nan 8.240 nan 0.000 0.444 116 L N 0.682 121.974 121.223 0.114 0.000 2.046 116 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 116 L C 2.708 179.599 176.870 0.035 0.000 1.077 116 L CA 1.310 56.171 54.840 0.035 0.000 0.747 116 L CB -0.425 41.654 42.059 0.033 0.000 0.896 116 L HN 0.200 nan 8.230 nan 0.000 0.432 117 K N 0.374 120.808 120.400 0.056 0.000 2.026 117 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 117 K C 2.310 178.936 176.600 0.044 0.000 1.048 117 K CA 1.383 57.701 56.287 0.052 0.000 0.929 117 K CB 0.016 32.552 32.500 0.059 0.000 0.713 117 K HN 0.205 nan 8.250 nan 0.000 0.439 118 R N -0.081 120.446 120.500 0.045 0.000 2.096 118 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 118 R C 2.408 178.726 176.300 0.030 0.000 1.127 118 R CA 1.174 57.297 56.100 0.039 0.000 0.968 118 R CB -0.318 30.008 30.300 0.042 0.000 0.861 118 R HN 0.256 nan 8.270 nan 0.000 0.440 119 A N 1.367 124.202 122.820 0.026 0.000 1.877 119 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 119 A C 2.397 179.986 177.584 0.008 0.000 1.186 119 A CA 1.695 53.739 52.037 0.011 0.000 0.620 119 A CB -0.681 18.314 19.000 -0.008 0.000 0.822 119 A HN 0.392 nan 8.150 nan 0.000 0.443 120 A N 0.219 123.047 122.820 0.014 0.000 1.883 120 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 120 A C 1.779 179.382 177.584 0.031 0.000 1.186 120 A CA 2.059 54.111 52.037 0.024 0.000 0.624 120 A CB -0.736 18.287 19.000 0.038 0.000 0.822 120 A HN 0.471 nan 8.150 nan 0.000 0.444 121 D N -0.309 120.111 120.400 0.033 0.000 2.123 121 D HA -0.127 4.513 4.640 -0.000 0.000 0.196 121 D C 1.950 178.265 176.300 0.025 0.000 0.992 121 D CA 1.238 55.257 54.000 0.032 0.000 0.833 121 D CB -0.319 40.501 40.800 0.032 0.000 0.954 121 D HN 0.414 nan 8.370 nan 0.000 0.455 122 E N 0.383 120.595 120.200 0.021 0.000 2.077 122 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 122 E C 1.952 178.558 176.600 0.010 0.000 0.989 122 E CA 0.892 57.301 56.400 0.015 0.000 0.800 122 E CB -0.073 29.635 29.700 0.014 0.000 0.746 122 E HN 0.114 nan 8.360 nan 0.000 0.452 123 K N -0.376 120.028 120.400 0.007 0.000 2.418 123 K HA 0.014 4.334 4.320 -0.000 0.000 0.195 123 K C 0.532 177.134 176.600 0.003 0.000 1.035 123 K CA 0.821 57.107 56.287 -0.002 0.000 1.003 123 K CB 0.101 32.593 32.500 -0.013 0.000 0.793 123 K HN 0.219 nan 8.250 nan 0.000 0.494 124 G N 0.694 109.506 108.800 0.020 0.000 2.298 124 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.287 124 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.287 124 G C -0.197 174.739 174.900 0.061 0.000 1.075 124 G CA 0.344 45.466 45.100 0.036 0.000 0.960 124 G HN 0.507 nan 8.290 nan 0.000 0.502 125 V N -2.564 117.396 119.914 0.076 0.000 2.960 125 V HA 0.891 5.011 4.120 -0.000 0.000 0.315 125 V C 0.584 176.819 176.094 0.234 0.000 1.087 125 V CA -1.816 60.581 62.300 0.160 0.000 0.982 125 V CB 2.010 33.846 31.823 0.023 0.000 1.039 125 V HN 0.386 nan 8.190 nan 0.000 0.437 126 L N 3.041 124.528 121.223 0.440 0.000 2.371 126 L HA 0.610 4.950 4.340 -0.000 0.000 0.272 126 L C -0.490 176.469 176.870 0.148 0.000 1.124 126 L CA -0.294 54.638 54.840 0.154 0.000 0.816 126 L CB 1.321 43.312 42.059 -0.113 0.000 1.129 126 L HN 0.651 nan 8.230 nan 0.000 0.448 127 L N 2.763 124.039 121.223 0.088 0.000 2.476 127 L HA 0.642 4.982 4.340 -0.000 0.000 0.269 127 L C -0.716 176.205 176.870 0.085 0.000 0.965 127 L CA 0.268 55.158 54.840 0.083 0.000 0.845 127 L CB 1.912 44.011 42.059 0.068 0.000 1.259 127 L HN 0.591 nan 8.230 nan 0.000 0.403 128 S N 3.434 119.197 115.700 0.106 0.000 2.595 128 S HA 0.924 5.394 4.470 -0.000 0.000 0.281 128 S C -1.597 173.112 174.600 0.181 0.000 1.117 128 S CA -0.471 57.820 58.200 0.152 0.000 0.873 128 S CB 1.824 65.115 63.200 0.152 0.000 1.108 128 S HN 0.472 nan 8.310 nan 0.000 0.477 129 V N 3.696 123.739 119.914 0.216 0.000 2.448 129 V HA 0.380 4.500 4.120 -0.000 0.000 0.295 129 V C -0.909 175.242 176.094 0.095 0.000 1.025 129 V CA -0.687 61.686 62.300 0.121 0.000 0.859 129 V CB 1.320 33.201 31.823 0.096 0.000 0.988 129 V HN 0.929 nan 8.190 nan 0.000 0.431 130 Y N 4.713 124.887 120.300 -0.209 0.000 2.734 130 Y HA 0.178 4.728 4.550 -0.000 0.000 0.353 130 Y C 0.921 176.565 175.900 -0.427 0.000 1.244 130 Y CA -0.153 57.661 58.100 -0.476 0.000 1.950 130 Y CB -0.674 37.600 38.460 -0.310 0.000 2.028 130 Y HN 0.616 nan 8.280 nan 0.000 0.421 131 H N 3.571 122.471 119.070 -0.284 0.000 2.799 131 H HA 0.041 4.597 4.556 -0.000 0.000 0.225 131 H C 1.006 176.167 175.328 -0.279 0.000 1.904 131 H CA 0.025 55.953 56.048 -0.200 0.000 1.344 131 H CB -0.233 29.492 29.762 -0.062 0.000 1.744 131 H HN 0.686 nan 8.280 nan 0.000 0.542 132 N N 0.870 119.192 118.700 -0.629 0.000 2.512 132 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 132 N C 1.389 176.859 175.510 -0.066 0.000 1.073 132 N CA 0.153 52.869 53.050 -0.557 0.000 0.911 132 N CB 0.097 37.655 38.487 -1.550 0.000 0.964 132 N HN 0.099 nan 8.380 nan 0.000 0.447 133 R N 0.899 121.323 120.500 -0.126 0.000 2.341 133 R HA 0.123 4.463 4.340 -0.000 0.000 0.213 133 R C 1.712 177.930 176.300 -0.137 0.000 1.082 133 R CA 0.375 56.435 56.100 -0.068 0.000 1.017 133 R CB -0.430 29.764 30.300 -0.177 0.000 0.860 133 R HN 0.393 nan 8.270 nan 0.000 0.473 134 R N -1.290 119.068 120.500 -0.237 0.000 2.280 134 R HA -0.039 4.301 4.340 -0.000 0.000 0.207 134 R C 0.439 176.442 176.300 -0.494 0.000 1.043 134 R CA 0.695 56.464 56.100 -0.551 0.000 1.006 134 R CB 0.143 29.733 30.300 -1.184 0.000 0.885 134 R HN 0.304 nan 8.270 nan 0.000 0.467 135 W N 1.117 122.517 121.300 0.167 0.000 2.771 135 W HA 0.215 4.875 4.660 -0.000 0.000 0.412 135 W C -0.621 175.998 176.519 0.166 0.000 0.965 135 W CA -1.039 56.425 57.345 0.200 0.000 2.045 135 W CB 0.248 29.843 29.460 0.226 0.000 1.176 135 W HN -0.097 nan 8.180 nan 0.000 0.634 136 D N 1.048 121.624 120.400 0.293 0.000 2.382 136 D HA -0.053 4.587 4.640 -0.000 0.000 0.245 136 D C 1.632 177.991 176.300 0.098 0.000 1.120 136 D CA 0.496 54.580 54.000 0.140 0.000 0.890 136 D CB 0.892 41.767 40.800 0.125 0.000 1.201 136 D HN 0.023 nan 8.370 nan 0.000 0.433 137 N N 1.916 120.627 118.700 0.019 0.000 2.094 137 N HA -0.261 4.479 4.740 -0.000 0.000 0.191 137 N C 0.804 176.337 175.510 0.039 0.000 1.023 137 N CA 1.792 54.854 53.050 0.019 0.000 0.857 137 N CB -0.413 38.071 38.487 -0.005 0.000 1.013 137 N HN 0.460 nan 8.380 nan 0.000 0.426 138 D N -0.861 119.584 120.400 0.074 0.000 2.149 138 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 138 D C 1.643 177.933 176.300 -0.017 0.000 0.972 138 D CA 0.460 54.504 54.000 0.073 0.000 0.835 138 D CB -0.916 39.987 40.800 0.170 0.000 0.966 138 D HN 0.292 nan 8.370 nan 0.000 0.476 139 F N 1.072 120.947 119.950 -0.126 0.000 2.146 139 F HA 0.087 4.614 4.527 -0.000 0.000 0.298 139 F C 2.104 177.798 175.800 -0.178 0.000 1.096 139 F CA 0.894 58.787 58.000 -0.179 0.000 1.275 139 F CB -0.285 38.648 39.000 -0.112 0.000 1.008 139 F HN -0.105 nan 8.300 nan 0.000 0.480 140 L N -0.683 120.478 121.223 -0.103 0.000 2.127 140 L HA -0.264 4.076 4.340 -0.000 0.000 0.211 140 L C 2.215 178.939 176.870 -0.243 0.000 1.089 140 L CA 1.764 56.495 54.840 -0.181 0.000 0.757 140 L CB -1.051 40.985 42.059 -0.039 0.000 0.899 140 L HN 0.145 nan 8.230 nan 0.000 0.434 141 T N -0.226 114.197 114.554 -0.218 0.000 2.812 141 T HA -0.076 4.274 4.350 -0.000 0.000 0.264 141 T C 1.897 176.345 174.700 -0.420 0.000 1.042 141 T CA 1.077 63.024 62.100 -0.255 0.000 1.140 141 T CB -0.102 68.674 68.868 -0.153 0.000 0.870 141 T HN 0.183 nan 8.240 nan 0.000 0.445 142 I N 0.746 121.024 120.570 -0.486 0.000 2.252 142 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 142 I C 2.546 178.349 176.117 -0.524 0.000 1.102 142 I CA 1.268 62.234 61.300 -0.556 0.000 1.385 142 I CB -0.229 37.472 38.000 -0.499 0.000 1.064 142 I HN 0.151 nan 8.210 nan 0.000 0.414 143 K N 0.643 120.681 120.400 -0.602 0.000 2.063 143 K HA -0.247 4.073 4.320 -0.000 0.000 0.208 143 K C 2.201 178.599 176.600 -0.337 0.000 1.048 143 K CA 1.467 57.451 56.287 -0.505 0.000 0.928 143 K CB -0.156 32.032 32.500 -0.521 0.000 0.713 143 K HN 0.190 nan 8.250 nan 0.000 0.442 144 K N 1.115 121.337 120.400 -0.297 0.000 2.026 144 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 144 K C 2.098 178.560 176.600 -0.229 0.000 1.048 144 K CA 1.045 57.197 56.287 -0.224 0.000 0.929 144 K CB -0.044 32.342 32.500 -0.192 0.000 0.713 144 K HN 0.038 nan 8.250 nan 0.000 0.439 145 L N 0.696 121.741 121.223 -0.296 0.000 2.079 145 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 145 L C 2.329 179.068 176.870 -0.217 0.000 1.081 145 L CA 1.115 55.789 54.840 -0.278 0.000 0.752 145 L CB -0.372 41.443 42.059 -0.408 0.000 0.896 145 L HN 0.229 nan 8.230 nan 0.000 0.433 146 I N -0.422 120.005 120.570 -0.238 0.000 2.202 146 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 146 I C 2.779 178.803 176.117 -0.155 0.000 1.091 146 I CA 1.640 62.827 61.300 -0.189 0.000 1.368 146 I CB -0.274 37.592 38.000 -0.224 0.000 1.058 146 I HN 0.335 nan 8.210 nan 0.000 0.410 147 S N 0.169 115.769 115.700 -0.166 0.000 2.453 147 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 147 S C 1.579 176.118 174.600 -0.102 0.000 1.005 147 S CA 0.784 58.907 58.200 -0.129 0.000 0.949 147 S CB -0.372 62.751 63.200 -0.129 0.000 0.774 147 S HN 0.496 nan 8.310 nan 0.000 0.510 148 E N 0.650 120.785 120.200 -0.109 0.000 2.489 148 E HA 0.245 4.595 4.350 -0.000 0.000 0.193 148 E C 1.138 177.694 176.600 -0.073 0.000 1.057 148 E CA 0.210 56.558 56.400 -0.086 0.000 0.866 148 E CB -0.126 29.519 29.700 -0.092 0.000 0.916 148 E HN 0.728 nan 8.360 nan 0.000 0.500 149 G N 1.385 110.139 108.800 -0.078 0.000 2.132 149 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.234 149 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.234 149 G C 0.912 175.780 174.900 -0.055 0.000 0.989 149 G CA 0.490 45.555 45.100 -0.059 0.000 0.676 149 G HN 0.267 nan 8.290 nan 0.000 0.522 150 S N -0.716 114.939 115.700 -0.075 0.000 2.548 150 S HA 0.363 4.833 4.470 -0.000 0.000 0.215 150 S C 0.939 175.508 174.600 -0.051 0.000 0.976 150 S CA 0.360 58.522 58.200 -0.064 0.000 0.908 150 S CB 0.145 63.291 63.200 -0.089 0.000 0.781 150 S HN 0.461 nan 8.310 nan 0.000 0.519 151 L N 2.293 123.482 121.223 -0.058 0.000 2.625 151 L HA 0.303 4.643 4.340 -0.000 0.000 0.255 151 L C -0.595 176.269 176.870 -0.010 0.000 1.493 151 L CA -0.204 54.621 54.840 -0.025 0.000 0.796 151 L CB 0.803 42.834 42.059 -0.047 0.000 1.064 151 L HN 0.063 nan 8.230 nan 0.000 0.516 152 E N 0.893 121.090 120.200 -0.004 0.000 2.383 152 E HA -0.011 4.339 4.350 -0.000 0.000 0.264 152 E C 0.028 176.637 176.600 0.015 0.000 1.050 152 E CA -0.190 56.210 56.400 -0.001 0.000 0.896 152 E CB 0.855 30.553 29.700 -0.004 0.000 0.982 152 E HN 0.239 nan 8.360 nan 0.000 0.424 153 D N 1.858 122.265 120.400 0.011 0.000 2.802 153 D HA -0.221 4.419 4.640 -0.000 0.000 0.229 153 D C -0.414 175.899 176.300 0.022 0.000 1.203 153 D CA 0.407 54.414 54.000 0.012 0.000 0.712 153 D CB -0.971 39.834 40.800 0.008 0.000 0.973 153 D HN 0.406 nan 8.370 nan 0.000 0.407 154 I N 1.576 122.166 120.570 0.033 0.000 2.821 154 I HA -0.181 3.989 4.170 -0.000 0.000 0.294 154 I C 1.829 177.933 176.117 -0.022 0.000 1.210 154 I CA 0.580 61.905 61.300 0.043 0.000 1.430 154 I CB 0.241 38.303 38.000 0.104 0.000 1.356 154 I HN 0.321 nan 8.210 nan 0.000 0.563 155 N N 2.785 121.502 118.700 0.029 0.000 2.463 155 N HA 0.026 4.766 4.740 -0.000 0.000 0.183 155 N C -0.046 175.485 175.510 0.035 0.000 1.064 155 N CA -0.008 53.051 53.050 0.014 0.000 0.879 155 N CB 0.537 39.051 38.487 0.046 0.000 1.148 155 N HN 0.459 nan 8.380 nan 0.000 0.451 156 T N -0.227 114.391 114.554 0.108 0.000 2.824 156 T HA 0.297 4.647 4.350 -0.000 0.000 0.282 156 T C -2.070 172.720 174.700 0.151 0.000 0.993 156 T CA -0.386 61.798 62.100 0.140 0.000 0.967 156 T CB 1.468 70.490 68.868 0.256 0.000 0.960 156 T HN 0.215 nan 8.240 nan 0.000 0.441 157 Y N 2.844 123.154 120.300 0.017 0.000 2.373 157 Y HA 0.414 4.964 4.550 -0.000 0.000 0.327 157 Y C -0.630 175.339 175.900 0.115 0.000 1.036 157 Y CA -0.619 57.531 58.100 0.083 0.000 1.265 157 Y CB 0.954 39.502 38.460 0.147 0.000 1.108 157 Y HN 0.557 nan 8.280 nan 0.000 0.471 158 Q N 4.964 124.675 119.800 -0.147 0.000 2.331 158 Q HA 0.713 5.053 4.340 -0.000 0.000 0.267 158 Q C -1.434 174.424 176.000 -0.236 0.000 1.006 158 Q CA -1.048 54.716 55.803 -0.066 0.000 0.818 158 Q CB 2.875 31.640 28.738 0.045 0.000 1.276 158 Q HN 0.448 nan 8.270 nan 0.000 0.450 159 V N 1.769 121.536 119.914 -0.245 0.000 2.577 159 V HA 0.529 4.649 4.120 -0.000 0.000 0.303 159 V C -0.560 175.186 176.094 -0.580 0.000 1.042 159 V CA -0.715 61.302 62.300 -0.472 0.000 0.872 159 V CB 1.896 33.487 31.823 -0.387 0.000 0.998 159 V HN 0.831 nan 8.190 nan 0.000 0.423 160 S N 4.125 119.382 115.700 -0.739 0.000 2.500 160 S HA 0.682 5.152 4.470 -0.000 0.000 0.301 160 S C -1.184 173.107 174.600 -0.516 0.000 1.092 160 S CA -0.571 57.047 58.200 -0.970 0.000 1.030 160 S CB 1.407 63.904 63.200 -1.171 0.000 1.031 160 S HN 0.768 nan 8.310 nan 0.000 0.483 161 Y N 3.468 123.459 120.300 -0.515 0.000 2.748 161 Y HA 0.382 4.932 4.550 -0.000 0.000 0.359 161 Y C -0.483 175.280 175.900 -0.228 0.000 1.030 161 Y CA -0.917 57.023 58.100 -0.268 0.000 1.169 161 Y CB 0.421 38.826 38.460 -0.093 0.000 1.127 161 Y HN 0.733 nan 8.280 nan 0.000 0.644 162 N N 4.609 123.341 118.700 0.054 0.000 2.489 162 N HA 0.492 5.232 4.740 -0.000 0.000 0.284 162 N C -0.864 174.703 175.510 0.095 0.000 1.158 162 N CA -0.490 52.569 53.050 0.016 0.000 0.965 162 N CB 1.709 40.200 38.487 0.006 0.000 1.195 162 N HN 0.642 nan 8.380 nan 0.000 0.506 163 R N -0.285 120.269 120.500 0.089 0.000 2.781 163 R HA 0.312 4.652 4.340 -0.000 0.000 0.269 163 R C -1.730 174.678 176.300 0.180 0.000 1.025 163 R CA -0.747 55.426 56.100 0.122 0.000 0.914 163 R CB 0.753 31.105 30.300 0.087 0.000 1.236 163 R HN 0.479 nan 8.270 nan 0.000 0.465 164 Y N 1.562 121.889 120.300 0.044 0.000 2.721 164 Y HA 0.439 4.989 4.550 -0.000 0.000 0.328 164 Y C -0.759 175.165 175.900 0.039 0.000 1.003 164 Y CA -1.095 57.030 58.100 0.042 0.000 1.275 164 Y CB 0.728 39.213 38.460 0.041 0.000 1.097 164 Y HN 0.478 nan 8.280 nan 0.000 0.514 165 R N 6.899 127.224 120.500 -0.291 0.000 2.835 165 R HA 0.261 4.601 4.340 -0.000 0.000 0.290 165 R C -2.090 174.018 176.300 -0.321 0.000 1.410 165 R CA -2.157 53.787 56.100 -0.260 0.000 1.590 165 R CB 0.137 30.381 30.300 -0.094 0.000 1.288 165 R HN 0.459 nan 8.270 nan 0.000 0.637 166 P HA -0.122 nan 4.420 nan 0.000 0.219 166 P C 0.087 177.290 177.300 -0.162 0.000 1.146 166 P CA 0.967 63.855 63.100 -0.353 0.000 0.808 166 P CB 0.788 32.244 31.700 -0.407 0.000 0.779 167 E N -0.523 119.591 120.200 -0.144 0.000 2.195 167 E HA 0.341 4.691 4.350 -0.000 0.000 0.271 167 E C -0.920 175.648 176.600 -0.054 0.000 0.923 167 E CA -0.929 55.426 56.400 -0.074 0.000 0.790 167 E CB 1.552 31.218 29.700 -0.057 0.000 1.155 167 E HN -0.280 nan 8.360 nan 0.000 0.402 168 V N 3.105 123.000 119.914 -0.031 0.000 2.488 168 V HA 0.413 4.533 4.120 -0.000 0.000 0.277 168 V C 0.942 177.027 176.094 -0.015 0.000 1.046 168 V CA -0.020 62.269 62.300 -0.018 0.000 0.986 168 V CB 0.144 31.962 31.823 -0.009 0.000 0.989 168 V HN 0.822 nan 8.190 nan 0.000 0.475 180 T N -2.395 111.991 114.554 -0.280 0.000 2.919 180 T HA 0.937 5.287 4.350 -0.000 0.000 0.282 180 T C 0.752 175.504 174.700 0.086 0.000 1.020 180 T CA 0.060 62.119 62.100 -0.069 0.000 0.994 180 T CB 1.512 70.348 68.868 -0.052 0.000 1.180 180 T HN 2.303 nan 8.240 nan 0.000 0.566 181 G N 0.202 109.044 108.800 0.071 0.000 2.728 181 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.294 181 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.294 181 G C 0.643 175.601 174.900 0.097 0.000 1.342 181 G CA 0.537 45.695 45.100 0.097 0.000 0.866 181 G HN 1.760 nan 8.290 nan 0.000 0.534 182 T N -1.666 112.952 114.554 0.106 0.000 3.043 182 T HA 0.186 4.536 4.350 -0.000 0.000 0.263 182 T C 2.377 177.080 174.700 0.005 0.000 1.094 182 T CA 1.836 63.998 62.100 0.105 0.000 1.127 182 T CB 0.033 69.015 68.868 0.190 0.000 0.905 182 T HN 1.059 nan 8.240 nan 0.000 0.490 183 L N 0.252 121.405 121.223 -0.116 0.000 2.027 183 L HA 0.181 4.521 4.340 -0.000 0.000 0.206 183 L C 2.204 178.821 176.870 -0.422 0.000 1.074 183 L CA 1.510 56.014 54.840 -0.559 0.000 0.745 183 L CB -1.093 40.686 42.059 -0.468 0.000 0.898 183 L HN 0.266 nan 8.230 nan 0.000 0.433 184 Y N -0.502 119.681 120.300 -0.195 0.000 2.184 184 Y HA -0.214 4.336 4.550 -0.000 0.000 0.290 184 Y C 2.657 178.460 175.900 -0.162 0.000 1.129 184 Y CA 1.853 59.864 58.100 -0.148 0.000 1.144 184 Y CB -0.234 38.172 38.460 -0.090 0.000 0.995 184 Y HN 0.307 nan 8.280 nan 0.000 0.513 185 D N 0.037 120.460 120.400 0.039 0.000 2.103 185 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 185 D C 1.766 177.986 176.300 -0.133 0.000 0.978 185 D CA 1.462 55.446 54.000 -0.028 0.000 0.829 185 D CB 0.101 40.906 40.800 0.008 0.000 0.981 185 D HN 0.319 nan 8.370 nan 0.000 0.464 186 L N -0.673 120.447 121.223 -0.173 0.000 2.445 186 L HA 0.264 4.604 4.340 -0.000 0.000 0.207 186 L C 2.675 179.470 176.870 -0.124 0.000 1.053 186 L CA 0.587 55.258 54.840 -0.281 0.000 0.841 186 L CB -0.510 41.154 42.059 -0.658 0.000 1.074 186 L HN -0.014 nan 8.230 nan 0.000 0.479 187 G N 0.760 109.390 108.800 -0.284 0.000 2.450 187 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.220 187 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.220 187 G C 1.798 176.562 174.900 -0.227 0.000 1.130 187 G CA 1.230 46.066 45.100 -0.441 0.000 0.760 187 G HN 0.469 nan 8.290 nan 0.000 0.557 188 S N 0.203 115.768 115.700 -0.225 0.000 2.382 188 S HA -0.198 4.272 4.470 -0.000 0.000 0.228 188 S C 2.086 176.654 174.600 -0.053 0.000 1.027 188 S CA 1.499 59.617 58.200 -0.136 0.000 0.991 188 S CB -0.717 62.435 63.200 -0.080 0.000 0.823 188 S HN 0.494 nan 8.310 nan 0.000 0.469 189 H N 2.606 121.725 119.070 0.082 0.000 2.289 189 H HA -0.052 4.504 4.556 -0.000 0.000 0.296 189 H C 2.356 177.670 175.328 -0.024 0.000 1.091 189 H CA 1.889 57.981 56.048 0.072 0.000 1.274 189 H CB -0.617 29.249 29.762 0.173 0.000 1.364 189 H HN 0.744 nan 8.280 nan 0.000 0.490 190 I N -1.851 118.826 120.570 0.177 0.000 3.030 190 I HA -0.008 4.162 4.170 -0.000 0.000 0.270 190 I C 2.193 178.360 176.117 0.083 0.000 1.211 190 I CA 0.660 62.026 61.300 0.111 0.000 1.479 190 I CB -0.269 37.821 38.000 0.149 0.000 1.105 190 I HN -0.027 nan 8.210 nan 0.000 0.447 191 I N 2.303 122.889 120.570 0.026 0.000 2.163 191 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 191 I C 2.334 178.421 176.117 -0.050 0.000 1.081 191 I CA 2.105 63.406 61.300 0.001 0.000 1.353 191 I CB -0.530 37.433 38.000 -0.062 0.000 1.054 191 I HN 0.285 nan 8.210 nan 0.000 0.407 192 D N 0.531 120.834 120.400 -0.161 0.000 2.116 192 D HA -0.259 4.381 4.640 -0.000 0.000 0.193 192 D C 2.211 178.384 176.300 -0.211 0.000 0.998 192 D CA 1.694 55.526 54.000 -0.280 0.000 0.836 192 D CB 0.010 40.456 40.800 -0.591 0.000 0.951 192 D HN 0.315 nan 8.370 nan 0.000 0.449 193 Q N -0.794 118.844 119.800 -0.271 0.000 2.045 193 Q HA -0.160 4.180 4.340 -0.000 0.000 0.206 193 Q C 2.296 178.256 176.000 -0.067 0.000 0.991 193 Q CA 2.040 57.591 55.803 -0.419 0.000 0.851 193 Q CB -0.267 28.078 28.738 -0.655 0.000 0.911 193 Q HN 0.341 nan 8.270 nan 0.000 0.418 194 T N 1.432 116.001 114.554 0.025 0.000 2.720 194 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 194 T C 1.833 176.537 174.700 0.007 0.000 1.037 194 T CA 0.989 63.110 62.100 0.035 0.000 1.144 194 T CB -0.151 68.875 68.868 0.263 0.000 0.864 194 T HN 0.188 nan 8.240 nan 0.000 0.444 195 L N -0.176 121.079 121.223 0.053 0.000 2.131 195 L HA -0.002 4.338 4.340 -0.000 0.000 0.206 195 L C 2.561 179.445 176.870 0.022 0.000 1.087 195 L CA 1.192 56.081 54.840 0.082 0.000 0.767 195 L CB -0.625 41.471 42.059 0.062 0.000 0.917 195 L HN 0.284 nan 8.230 nan 0.000 0.441 196 H N 0.753 119.760 119.070 -0.105 0.000 2.387 196 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 196 H C 2.112 177.321 175.328 -0.198 0.000 1.099 196 H CA 1.688 57.671 56.048 -0.108 0.000 1.315 196 H CB 0.039 29.761 29.762 -0.066 0.000 1.380 196 H HN 0.163 nan 8.280 nan 0.000 0.513 197 L N -1.593 119.368 121.223 -0.437 0.000 2.131 197 L HA -0.045 4.295 4.340 -0.000 0.000 0.206 197 L C 1.114 177.493 176.870 -0.818 0.000 1.087 197 L CA 0.781 55.085 54.840 -0.892 0.000 0.767 197 L CB -0.025 41.073 42.059 -1.601 0.000 0.917 197 L HN 0.247 nan 8.230 nan 0.000 0.441 198 F N -1.088 118.706 119.950 -0.260 0.000 2.784 198 F HA 0.447 4.974 4.527 -0.000 0.000 0.323 198 F C 1.315 177.064 175.800 -0.085 0.000 1.085 198 F CA 0.051 57.852 58.000 -0.332 0.000 1.196 198 F CB -0.148 38.363 39.000 -0.816 0.000 1.053 198 F HN 0.051 nan 8.300 nan 0.000 0.578 199 G N 1.127 110.017 108.800 0.151 0.000 2.725 199 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.220 199 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.220 199 G C -0.354 174.745 174.900 0.332 0.000 1.357 199 G CA -0.891 44.324 45.100 0.192 0.000 0.866 199 G HN -0.103 nan 8.290 nan 0.000 0.548 200 M N 2.294 122.012 119.600 0.198 0.000 2.200 200 M HA 0.299 4.779 4.480 -0.000 0.000 0.355 200 M C -1.306 174.968 176.300 -0.043 0.000 1.283 200 M CA -1.671 53.686 55.300 0.094 0.000 1.124 200 M CB 0.387 33.005 32.600 0.031 0.000 1.625 200 M HN 0.545 nan 8.290 nan 0.000 0.463 201 P HA 0.202 nan 4.420 nan 0.000 0.274 201 P C -0.177 176.909 177.300 -0.357 0.000 1.256 201 P CA -0.234 62.337 63.100 -0.881 0.000 0.795 201 P CB 0.708 31.794 31.700 -1.023 0.000 1.038 202 K N -0.293 119.932 120.400 -0.291 0.000 2.305 202 K HA 0.407 4.727 4.320 -0.000 0.000 0.199 202 K C 0.726 177.256 176.600 -0.118 0.000 1.047 202 K CA 0.351 56.551 56.287 -0.144 0.000 0.976 202 K CB 0.146 32.592 32.500 -0.089 0.000 0.765 202 K HN 0.502 nan 8.250 nan 0.000 0.474 203 A N 0.802 123.535 122.820 -0.144 0.000 2.604 203 A HA 0.545 4.865 4.320 -0.000 0.000 0.295 203 A C -1.402 176.131 177.584 -0.085 0.000 1.067 203 A CA -0.762 51.222 52.037 -0.089 0.000 0.683 203 A CB 1.830 20.796 19.000 -0.056 0.000 1.281 203 A HN -0.065 nan 8.150 nan 0.000 0.407 204 V N 0.883 120.769 119.914 -0.047 0.000 2.555 204 V HA 0.763 4.883 4.120 -0.000 0.000 0.302 204 V C -0.231 175.867 176.094 0.006 0.000 1.038 204 V CA -0.417 61.870 62.300 -0.022 0.000 0.887 204 V CB 1.965 33.775 31.823 -0.023 0.000 0.991 204 V HN 0.935 nan 8.190 nan 0.000 0.434 205 T N 3.477 118.051 114.554 0.033 0.000 2.841 205 T HA 0.826 5.176 4.350 -0.000 0.000 0.285 205 T C -0.307 174.450 174.700 0.094 0.000 0.991 205 T CA -0.347 61.787 62.100 0.057 0.000 0.966 205 T CB 1.651 70.556 68.868 0.063 0.000 0.962 205 T HN 1.069 nan 8.240 nan 0.000 0.438 206 A N 3.132 126.011 122.820 0.098 0.000 2.572 206 A HA 0.842 5.162 4.320 -0.000 0.000 0.295 206 A C -1.183 176.492 177.584 0.152 0.000 1.072 206 A CA -0.927 51.194 52.037 0.140 0.000 0.691 206 A CB 1.662 20.725 19.000 0.104 0.000 1.291 206 A HN 0.646 nan 8.150 nan 0.000 0.404 207 N N 0.477 119.309 118.700 0.220 0.000 2.461 207 N HA 0.551 5.291 4.740 -0.000 0.000 0.284 207 N C -1.954 173.741 175.510 0.309 0.000 1.049 207 N CA -0.196 52.987 53.050 0.222 0.000 0.889 207 N CB 1.715 40.334 38.487 0.221 0.000 1.365 207 N HN 0.402 nan 8.380 nan 0.000 0.499 208 V N 5.011 125.067 119.914 0.236 0.000 2.483 208 V HA 0.661 4.781 4.120 -0.000 0.000 0.297 208 V C 0.031 176.255 176.094 0.216 0.000 1.027 208 V CA -0.531 61.922 62.300 0.255 0.000 0.855 208 V CB 0.977 32.894 31.823 0.156 0.000 0.995 208 V HN 0.841 nan 8.190 nan 0.000 0.424 209 M N 3.434 123.197 119.600 0.270 0.000 3.008 209 M HA 0.984 5.464 4.480 -0.000 0.000 0.271 209 M C -1.204 175.197 176.300 0.169 0.000 1.265 209 M CA -0.888 54.513 55.300 0.168 0.000 0.817 209 M CB 2.333 34.981 32.600 0.080 0.000 1.638 209 M HN 0.485 nan 8.290 nan 0.000 0.479 210 A N 0.562 123.439 122.820 0.095 0.000 2.291 210 A HA 0.531 4.851 4.320 -0.000 0.000 0.311 210 A C -0.071 177.535 177.584 0.035 0.000 1.224 210 A CA -0.532 51.553 52.037 0.080 0.000 0.821 210 A CB 1.373 20.408 19.000 0.058 0.000 1.172 210 A HN 0.953 nan 8.150 nan 0.000 0.494 211 Q N 1.014 120.838 119.800 0.039 0.000 2.250 211 Q HA 0.036 4.376 4.340 -0.000 0.000 0.200 211 Q C 0.362 176.365 176.000 0.005 0.000 0.941 211 Q CA 0.585 56.385 55.803 -0.006 0.000 0.872 211 Q CB 0.147 28.882 28.738 -0.004 0.000 0.965 211 Q HN 0.787 nan 8.270 nan 0.000 0.480 212 R N 1.140 121.652 120.500 0.019 0.000 2.623 212 R HA -0.030 4.310 4.340 -0.000 0.000 0.271 212 R C 0.971 177.273 176.300 0.003 0.000 1.043 212 R CA -0.024 56.080 56.100 0.007 0.000 1.083 212 R CB 0.385 30.686 30.300 0.002 0.000 0.974 212 R HN 0.211 nan 8.270 nan 0.000 0.436 213 E N 1.993 122.192 120.200 -0.000 0.000 2.118 213 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 213 E C 0.007 176.607 176.600 -0.000 0.000 0.992 213 E CA 1.458 57.857 56.400 -0.001 0.000 0.804 213 E CB 0.187 29.886 29.700 -0.001 0.000 0.741 213 E HN 0.513 nan 8.360 nan 0.000 0.458 214 N N -0.616 118.084 118.700 0.000 0.000 2.401 214 N HA 0.212 4.952 4.740 -0.000 0.000 0.264 214 N C -0.930 174.582 175.510 0.004 0.000 1.238 214 N CA -0.224 52.827 53.050 0.001 0.000 0.889 214 N CB 1.512 39.999 38.487 -0.000 0.000 1.196 214 N HN 0.045 nan 8.380 nan 0.000 0.511 215 A N 0.277 123.102 122.820 0.007 0.000 2.351 215 A HA 0.285 4.605 4.320 -0.000 0.000 0.257 215 A C 0.881 178.475 177.584 0.016 0.000 1.087 215 A CA -0.126 51.918 52.037 0.013 0.000 0.798 215 A CB 0.776 19.788 19.000 0.020 0.000 1.033 215 A HN 0.220 nan 8.150 nan 0.000 0.488 216 E N 0.390 120.600 120.200 0.018 0.000 2.121 216 E HA 0.023 4.373 4.350 -0.000 0.000 0.194 216 E C 0.709 177.327 176.600 0.031 0.000 0.940 216 E CA 1.101 57.512 56.400 0.019 0.000 0.884 216 E CB -0.688 29.019 29.700 0.012 0.000 0.874 216 E HN 0.859 nan 8.360 nan 0.000 0.471 217 T N 0.581 115.154 114.554 0.032 0.000 2.802 217 T HA 0.196 4.546 4.350 -0.000 0.000 0.305 217 T C 0.761 175.503 174.700 0.069 0.000 1.053 217 T CA -0.608 61.520 62.100 0.047 0.000 1.058 217 T CB 1.166 70.057 68.868 0.039 0.000 0.988 217 T HN -0.180 nan 8.240 nan 0.000 0.539 218 V N 3.281 123.251 119.914 0.093 0.000 2.557 218 V HA 0.121 4.241 4.120 -0.000 0.000 0.301 218 V C 1.015 177.192 176.094 0.139 0.000 1.026 218 V CA 0.854 63.230 62.300 0.128 0.000 1.137 218 V CB 0.136 32.044 31.823 0.142 0.000 0.917 218 V HN 1.171 nan 8.190 nan 0.000 0.484 219 D N 2.712 123.212 120.400 0.165 0.000 2.525 219 D HA 0.086 4.726 4.640 -0.000 0.000 0.231 219 D C -0.383 176.038 176.300 0.202 0.000 1.216 219 D CA -0.149 53.942 54.000 0.152 0.000 0.813 219 D CB 0.090 40.950 40.800 0.100 0.000 1.108 219 D HN 0.432 nan 8.370 nan 0.000 0.524 220 Y N 1.121 121.483 120.300 0.104 0.000 2.401 220 Y HA 0.524 5.074 4.550 0.000 0.000 0.330 220 Y C -2.128 173.873 175.900 0.169 0.000 1.071 220 Y CA -1.519 56.615 58.100 0.058 0.000 1.049 220 Y CB 1.223 39.710 38.460 0.046 0.000 1.239 220 Y HN -0.090 nan 8.280 nan 0.000 0.437 221 F N 4.031 123.750 119.950 -0.385 0.000 2.588 221 F HA 0.624 5.151 4.527 -0.000 0.000 0.310 221 F C -1.823 173.811 175.800 -0.276 0.000 1.082 221 F CA -0.857 57.024 58.000 -0.197 0.000 0.929 221 F CB 1.846 40.798 39.000 -0.080 0.000 1.254 221 F HN 0.588 nan 8.300 nan 0.000 0.455 222 H N 4.158 123.269 119.070 0.069 0.000 3.177 222 H HA 0.517 5.073 4.556 -0.000 0.000 0.314 222 H C -2.200 173.237 175.328 0.182 0.000 1.059 222 H CA -0.484 55.622 56.048 0.097 0.000 1.515 222 H CB 1.666 31.463 29.762 0.059 0.000 1.672 222 H HN 0.722 nan 8.280 nan 0.000 0.514 223 L N 3.876 125.136 121.223 0.061 0.000 2.322 223 L HA 0.334 4.674 4.340 -0.000 0.000 0.281 223 L C 0.395 177.287 176.870 0.036 0.000 1.014 223 L CA -0.253 54.642 54.840 0.091 0.000 0.815 223 L CB 2.013 44.130 42.059 0.096 0.000 1.247 223 L HN 0.517 nan 8.230 nan 0.000 0.421 224 T N 4.393 119.002 114.554 0.091 0.000 2.772 224 T HA 0.514 4.864 4.350 -0.000 0.000 0.288 224 T C -0.446 174.297 174.700 0.071 0.000 0.994 224 T CA -0.372 61.784 62.100 0.092 0.000 0.951 224 T CB 0.593 69.529 68.868 0.113 0.000 0.933 224 T HN 0.077 nan 8.240 nan 0.000 0.447 225 L N 3.916 125.197 121.223 0.096 0.000 2.260 225 L HA 0.349 4.689 4.340 -0.000 0.000 0.289 225 L C 0.349 177.222 176.870 0.006 0.000 1.057 225 L CA -0.454 54.411 54.840 0.042 0.000 0.811 225 L CB 0.795 42.957 42.059 0.171 0.000 1.184 225 L HN 0.535 nan 8.230 nan 0.000 0.429 226 D N 2.727 123.053 120.400 -0.124 0.000 2.352 226 D HA 0.083 4.723 4.640 -0.000 0.000 0.245 226 D C -0.479 175.684 176.300 -0.229 0.000 1.224 226 D CA 0.189 54.131 54.000 -0.097 0.000 0.879 226 D CB 0.259 41.018 40.800 -0.068 0.000 1.057 226 D HN 0.331 nan 8.370 nan 0.000 0.491 227 Y N 2.574 122.845 120.300 -0.047 0.000 2.734 227 Y HA 0.367 4.917 4.550 0.000 0.000 0.278 227 Y C 1.548 177.414 175.900 -0.057 0.000 1.108 227 Y CA 0.007 58.069 58.100 -0.064 0.000 1.211 227 Y CB 0.755 39.135 38.460 -0.135 0.000 1.182 227 Y HN 0.657 nan 8.280 nan 0.000 0.547 228 G N 0.953 109.792 108.800 0.065 0.000 2.552 228 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.267 228 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.267 228 G C 1.320 176.241 174.900 0.034 0.000 1.174 228 G CA 0.394 45.518 45.100 0.039 0.000 0.955 228 G HN 0.335 nan 8.290 nan 0.000 0.546 229 K N 0.348 120.762 120.400 0.024 0.000 2.103 229 K HA -0.007 4.312 4.320 -0.000 0.000 0.207 229 K C 1.470 178.074 176.600 0.008 0.000 1.048 229 K CA 1.545 57.841 56.287 0.014 0.000 0.930 229 K CB -0.317 32.186 32.500 0.006 0.000 0.716 229 K HN 0.682 nan 8.250 nan 0.000 0.444 230 L N 2.500 123.717 121.223 -0.010 0.000 2.331 230 L HA 0.146 4.486 4.340 -0.000 0.000 0.278 230 L C -1.065 175.813 176.870 0.013 0.000 1.106 230 L CA 0.110 54.911 54.840 -0.065 0.000 0.824 230 L CB 1.324 43.235 42.059 -0.246 0.000 1.142 230 L HN 0.071 nan 8.230 nan 0.000 0.443 231 Q N 4.776 124.587 119.800 0.019 0.000 2.330 231 Q HA 0.677 5.017 4.340 -0.000 0.000 0.269 231 Q C -1.070 174.995 176.000 0.108 0.000 1.022 231 Q CA -0.522 55.335 55.803 0.089 0.000 0.796 231 Q CB 2.017 30.807 28.738 0.086 0.000 1.271 231 Q HN 0.837 nan 8.270 nan 0.000 0.450 232 A N 4.160 127.095 122.820 0.191 0.000 2.304 232 A HA 0.674 4.994 4.320 -0.000 0.000 0.314 232 A C -0.552 177.172 177.584 0.233 0.000 1.187 232 A CA -0.575 51.626 52.037 0.274 0.000 0.810 232 A CB 0.621 19.835 19.000 0.357 0.000 1.183 232 A HN 0.561 nan 8.150 nan 0.000 0.487 233 I N 3.775 124.464 120.570 0.198 0.000 2.362 233 I HA 0.369 4.539 4.170 -0.000 0.000 0.289 233 I C -0.665 175.524 176.117 0.120 0.000 0.994 233 I CA -0.255 61.109 61.300 0.107 0.000 1.158 233 I CB 1.038 39.092 38.000 0.091 0.000 1.315 233 I HN 0.513 nan 8.210 nan 0.000 0.451 234 L N 8.411 129.681 121.223 0.077 0.000 2.349 234 L HA 0.557 4.897 4.340 -0.000 0.000 0.278 234 L C -0.970 175.986 176.870 0.144 0.000 0.996 234 L CA -0.849 54.068 54.840 0.128 0.000 0.825 234 L CB 1.627 43.800 42.059 0.189 0.000 1.243 234 L HN 0.584 nan 8.230 nan 0.000 0.412 235 Y N 0.768 120.984 120.300 -0.139 0.000 2.624 235 Y HA 0.891 5.441 4.550 -0.000 0.000 0.334 235 Y C -0.614 174.858 175.900 -0.714 0.000 1.155 235 Y CA -1.156 56.651 58.100 -0.488 0.000 1.046 235 Y CB 2.160 40.365 38.460 -0.426 0.000 1.316 235 Y HN 0.540 nan 8.280 nan 0.000 0.457 236 G N 0.321 108.480 108.800 -1.068 0.000 2.524 236 G HA2 0.528 4.488 3.960 -0.000 0.000 0.306 236 G HA3 0.528 4.488 3.960 -0.000 0.000 0.306 236 G C -1.202 173.273 174.900 -0.707 0.000 1.420 236 G CA -0.096 44.471 45.100 -0.888 0.000 1.086 236 G HN 1.197 nan 8.290 nan 0.000 0.591 237 G N -0.357 108.287 108.800 -0.260 0.000 2.667 237 G HA2 0.560 4.520 3.960 -0.000 0.000 0.310 237 G HA3 0.560 4.520 3.960 -0.000 0.000 0.310 237 G C 0.434 175.353 174.900 0.032 0.000 1.259 237 G CA -0.108 44.984 45.100 -0.013 0.000 1.019 237 G HN 0.843 nan 8.290 nan 0.000 0.496 238 S N -0.723 115.036 115.700 0.099 0.000 2.603 238 S HA 0.241 4.711 4.470 -0.000 0.000 0.232 238 S C 0.544 175.190 174.600 0.077 0.000 1.016 238 S CA -0.172 58.069 58.200 0.068 0.000 0.976 238 S CB 0.080 63.306 63.200 0.043 0.000 0.921 238 S HN 0.425 nan 8.310 nan 0.000 0.516 239 I N 2.102 122.759 120.570 0.145 0.000 2.934 239 I HA 0.313 4.483 4.170 -0.000 0.000 0.312 239 I C -0.963 175.339 176.117 0.308 0.000 1.342 239 I CA -0.105 61.325 61.300 0.217 0.000 0.946 239 I CB 0.928 39.020 38.000 0.154 0.000 2.034 239 I HN -0.107 nan 8.210 nan 0.000 0.604 240 V N 4.015 124.146 119.914 0.361 0.000 2.327 240 V HA 0.231 4.351 4.120 -0.000 0.000 0.272 240 V C -1.624 174.547 176.094 0.128 0.000 1.019 240 V CA -0.995 61.429 62.300 0.207 0.000 0.814 240 V CB 1.431 33.343 31.823 0.148 0.000 1.040 240 V HN 0.222 nan 8.190 nan 0.000 0.440 241 P HA -0.038 nan 4.420 nan 0.000 0.216 241 P C 0.387 177.614 177.300 -0.120 0.000 1.150 241 P CA 1.263 64.154 63.100 -0.347 0.000 0.837 241 P CB 0.399 31.876 31.700 -0.373 0.000 0.786 242 A N -0.729 122.076 122.820 -0.025 0.000 2.381 242 A HA 0.454 4.774 4.320 -0.000 0.000 0.299 242 A C -0.590 177.039 177.584 0.075 0.000 1.049 242 A CA -0.711 51.345 52.037 0.032 0.000 0.715 242 A CB 0.893 19.911 19.000 0.030 0.000 1.222 242 A HN -0.127 nan 8.150 nan 0.000 0.428 243 N N 1.301 120.061 118.700 0.100 0.000 2.530 243 N HA 0.403 5.143 4.740 -0.000 0.000 0.277 243 N C 0.668 176.254 175.510 0.128 0.000 1.168 243 N CA 0.354 53.456 53.050 0.086 0.000 0.979 243 N CB 1.528 40.045 38.487 0.051 0.000 1.141 243 N HN 0.788 nan 8.380 nan 0.000 0.459 244 G N 0.783 109.610 108.800 0.046 0.000 2.509 244 G HA2 0.309 4.269 3.960 -0.000 0.000 0.269 244 G HA3 0.309 4.269 3.960 -0.000 0.000 0.269 244 G C -2.464 172.195 174.900 -0.403 0.000 1.416 244 G CA -0.822 44.268 45.100 -0.016 0.000 1.052 244 G HN 0.316 nan 8.290 nan 0.000 0.542 245 P HA 0.104 nan 4.420 nan 0.000 0.265 245 P C 0.603 177.593 177.300 -0.516 0.000 1.187 245 P CA -0.043 62.462 63.100 -0.991 0.000 0.766 245 P CB 0.876 32.203 31.700 -0.622 0.000 0.820 246 R N 2.030 122.269 120.500 -0.434 0.000 2.090 246 R HA -0.045 4.295 4.340 -0.000 0.000 0.228 246 R C -0.117 175.775 176.300 -0.680 0.000 1.110 246 R CA 1.317 57.112 56.100 -0.507 0.000 0.973 246 R CB 0.013 30.044 30.300 -0.448 0.000 0.869 246 R HN 0.483 nan 8.270 nan 0.000 0.440 247 Y N -0.079 120.068 120.300 -0.254 0.000 2.391 247 Y HA 0.360 4.910 4.550 -0.000 0.000 0.341 247 Y C -0.840 174.917 175.900 -0.238 0.000 0.965 247 Y CA -0.895 57.062 58.100 -0.237 0.000 1.067 247 Y CB 2.285 40.675 38.460 -0.116 0.000 1.199 247 Y HN -0.059 nan 8.280 nan 0.000 0.450 248 Q N 4.476 124.213 119.800 -0.104 0.000 2.290 248 Q HA 0.653 4.993 4.340 -0.000 0.000 0.269 248 Q C -1.407 174.400 176.000 -0.320 0.000 1.016 248 Q CA -0.501 55.194 55.803 -0.179 0.000 0.754 248 Q CB 2.647 31.321 28.738 -0.107 0.000 1.247 248 Q HN 0.614 nan 8.270 nan 0.000 0.451 249 I N 2.844 123.213 120.570 -0.334 0.000 2.447 249 I HA 0.386 4.556 4.170 -0.000 0.000 0.287 249 I C -0.811 175.120 176.117 -0.310 0.000 1.023 249 I CA -0.879 60.309 61.300 -0.188 0.000 1.083 249 I CB 1.346 39.429 38.000 0.138 0.000 1.245 249 I HN 0.511 nan 8.210 nan 0.000 0.434 250 H N 4.483 123.638 119.070 0.142 0.000 2.547 250 H HA 0.644 5.200 4.556 -0.000 0.000 0.342 250 H C 0.020 175.398 175.328 0.084 0.000 1.048 250 H CA -0.670 55.438 56.048 0.101 0.000 1.204 250 H CB 2.154 31.961 29.762 0.074 0.000 1.493 250 H HN 0.790 nan 8.280 nan 0.000 0.511 251 G N 0.694 109.605 108.800 0.185 0.000 3.016 251 G HA2 0.265 4.225 3.960 -0.000 0.000 0.270 251 G HA3 0.265 4.225 3.960 -0.000 0.000 0.270 251 G C 0.818 175.770 174.900 0.086 0.000 1.352 251 G CA -0.807 44.358 45.100 0.108 0.000 1.060 251 G HN 0.531 nan 8.290 nan 0.000 0.538 252 K N -1.376 119.057 120.400 0.054 0.000 2.211 252 K HA 0.040 4.360 4.320 -0.000 0.000 0.203 252 K C 0.406 177.028 176.600 0.037 0.000 1.050 252 K CA 1.741 58.051 56.287 0.039 0.000 0.945 252 K CB 0.214 32.729 32.500 0.025 0.000 0.732 252 K HN 0.230 nan 8.250 nan 0.000 0.451 253 D N 0.097 120.522 120.400 0.041 0.000 2.489 253 D HA 0.071 4.711 4.640 -0.000 0.000 0.231 253 D C -0.123 176.207 176.300 0.050 0.000 1.114 253 D CA 0.416 54.437 54.000 0.036 0.000 0.842 253 D CB 1.169 41.984 40.800 0.025 0.000 1.133 253 D HN 0.336 nan 8.370 nan 0.000 0.506 254 S N -1.306 114.438 115.700 0.073 0.000 2.596 254 S HA 0.739 5.209 4.470 -0.000 0.000 0.270 254 S C -0.870 173.823 174.600 0.154 0.000 1.155 254 S CA -0.643 57.615 58.200 0.096 0.000 0.827 254 S CB 2.553 65.798 63.200 0.075 0.000 1.130 254 S HN -0.187 nan 8.310 nan 0.000 0.467 255 S N 0.505 116.320 115.700 0.192 0.000 2.548 255 S HA 0.788 5.258 4.470 -0.000 0.000 0.286 255 S C -1.898 172.867 174.600 0.276 0.000 1.098 255 S CA -0.567 57.798 58.200 0.275 0.000 0.930 255 S CB 1.266 64.690 63.200 0.373 0.000 1.070 255 S HN 0.679 nan 8.310 nan 0.000 0.480 256 F N 2.949 122.922 119.950 0.038 0.000 2.507 256 F HA 0.669 5.195 4.527 -0.000 0.000 0.328 256 F C -1.276 174.534 175.800 0.017 0.000 1.136 256 F CA -0.875 57.137 58.000 0.020 0.000 0.930 256 F CB 0.600 39.592 39.000 -0.014 0.000 1.166 256 F HN 0.424 nan 8.300 nan 0.000 0.436 257 I N 6.195 126.532 120.570 -0.388 0.000 2.436 257 I HA 0.431 4.601 4.170 -0.000 0.000 0.289 257 I C -0.983 174.868 176.117 -0.444 0.000 1.010 257 I CA -0.841 60.286 61.300 -0.289 0.000 1.098 257 I CB 2.105 40.061 38.000 -0.074 0.000 1.266 257 I HN 0.512 nan 8.210 nan 0.000 0.434 258 K N 5.847 126.059 120.400 -0.314 0.000 2.513 258 K HA 0.496 4.816 4.320 -0.000 0.000 0.251 258 K C -1.784 174.807 176.600 -0.016 0.000 0.939 258 K CA -0.578 55.614 56.287 -0.157 0.000 0.793 258 K CB 2.154 34.541 32.500 -0.189 0.000 1.241 258 K HN 0.376 nan 8.250 nan 0.000 0.431 259 Y N 1.301 121.652 120.300 0.086 0.000 2.432 259 Y HA 0.568 5.118 4.550 -0.000 0.000 0.322 259 Y C 1.093 177.133 175.900 0.233 0.000 1.246 259 Y CA 0.891 59.101 58.100 0.183 0.000 1.268 259 Y CB 1.922 40.556 38.460 0.290 0.000 1.276 259 Y HN 0.921 nan 8.280 nan 0.000 0.499 260 G N 0.860 109.796 108.800 0.228 0.000 2.660 260 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.247 260 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.247 260 G C -1.712 173.095 174.900 -0.155 0.000 1.328 260 G CA -0.480 44.520 45.100 -0.167 0.000 0.884 260 G HN 0.762 nan 8.290 nan 0.000 0.531 261 I N -0.099 120.329 120.570 -0.236 0.000 2.894 261 I HA 0.352 4.522 4.170 -0.000 0.000 0.302 261 I C -0.431 175.599 176.117 -0.146 0.000 1.188 261 I CA -0.897 60.299 61.300 -0.174 0.000 1.014 261 I CB 1.896 39.784 38.000 -0.186 0.000 1.242 261 I HN 0.842 nan 8.210 nan 0.000 0.430 262 D N 3.817 124.154 120.400 -0.104 0.000 2.472 262 D HA 0.029 4.669 4.640 -0.000 0.000 0.237 262 D C 0.552 176.767 176.300 -0.141 0.000 1.141 262 D CA 0.476 54.409 54.000 -0.112 0.000 0.875 262 D CB 1.620 42.364 40.800 -0.094 0.000 1.192 262 D HN 0.775 nan 8.370 nan 0.000 0.450 263 G N 2.650 111.337 108.800 -0.189 0.000 3.337 263 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.246 263 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.246 263 G C 1.183 175.927 174.900 -0.259 0.000 1.131 263 G CA -0.071 44.913 45.100 -0.194 0.000 0.773 263 G HN 0.522 nan 8.290 nan 0.000 0.544 264 Q N 0.216 119.827 119.800 -0.314 0.000 2.046 264 Q HA -0.068 4.272 4.340 -0.000 0.000 0.200 264 Q C 2.106 178.128 176.000 0.036 0.000 0.975 264 Q CA 1.144 56.748 55.803 -0.331 0.000 0.836 264 Q CB -0.006 28.457 28.738 -0.458 0.000 0.896 264 Q HN 0.526 nan 8.270 nan 0.000 0.428 265 E N 0.783 121.057 120.200 0.123 0.000 2.058 265 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 265 E C 1.610 178.356 176.600 0.244 0.000 0.997 265 E CA 1.241 57.774 56.400 0.222 0.000 0.801 265 E CB -0.006 29.729 29.700 0.058 0.000 0.746 265 E HN 0.336 nan 8.360 nan 0.000 0.450 266 D N 0.283 120.746 120.400 0.104 0.000 2.117 266 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 266 D C 1.852 178.190 176.300 0.063 0.000 0.987 266 D CA 1.331 55.375 54.000 0.074 0.000 0.829 266 D CB -0.286 40.519 40.800 0.007 0.000 0.961 266 D HN 0.162 nan 8.370 nan 0.000 0.460 267 A N 0.582 123.398 122.820 -0.007 0.000 1.902 267 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 267 A C 2.411 180.122 177.584 0.212 0.000 1.181 267 A CA 0.876 52.920 52.037 0.011 0.000 0.623 267 A CB -0.788 18.047 19.000 -0.275 0.000 0.818 267 A HN 0.205 nan 8.150 nan 0.000 0.443 268 L N -1.100 120.321 121.223 0.330 0.000 2.042 268 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 268 L C 2.820 179.831 176.870 0.234 0.000 1.076 268 L CA 1.630 56.696 54.840 0.377 0.000 0.749 268 L CB -0.431 41.928 42.059 0.501 0.000 0.893 268 L HN 0.333 nan 8.230 nan 0.000 0.432 269 R N -0.306 120.320 120.500 0.210 0.000 2.120 269 R HA -0.085 4.255 4.340 -0.000 0.000 0.234 269 R C 2.124 178.475 176.300 0.085 0.000 1.123 269 R CA 1.120 57.291 56.100 0.119 0.000 0.975 269 R CB -0.316 30.057 30.300 0.122 0.000 0.866 269 R HN 0.338 nan 8.270 nan 0.000 0.446 270 A N -0.324 122.555 122.820 0.097 0.000 2.238 270 A HA 0.209 4.529 4.320 -0.000 0.000 0.208 270 A C 1.355 178.985 177.584 0.076 0.000 1.177 270 A CA 0.813 52.894 52.037 0.073 0.000 0.804 270 A CB -0.015 19.023 19.000 0.064 0.000 0.823 270 A HN 0.446 nan 8.150 nan 0.000 0.482 271 G N -0.925 107.930 108.800 0.093 0.000 2.176 271 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.232 271 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.232 271 G C 0.244 175.208 174.900 0.106 0.000 0.986 271 G CA 0.050 45.197 45.100 0.079 0.000 0.643 271 G HN 0.587 nan 8.290 nan 0.000 0.522 272 R N 0.391 120.994 120.500 0.172 0.000 2.459 272 R HA 0.605 4.945 4.340 -0.000 0.000 0.281 272 R C 0.064 176.534 176.300 0.283 0.000 1.050 272 R CA -0.191 56.052 56.100 0.238 0.000 1.055 272 R CB 0.969 31.451 30.300 0.303 0.000 1.045 272 R HN 0.225 nan 8.270 nan 0.000 0.495 273 K N 2.043 122.523 120.400 0.132 0.000 2.267 273 K HA 0.369 4.689 4.320 -0.000 0.000 0.246 273 K C -2.523 173.798 176.600 -0.465 0.000 0.954 273 K CA -2.119 54.072 56.287 -0.161 0.000 0.824 273 K CB 1.587 34.020 32.500 -0.113 0.000 1.167 273 K HN 0.229 nan 8.250 nan 0.000 0.431 274 P HA 0.043 nan 4.420 nan 0.000 0.264 274 P C -0.701 176.407 177.300 -0.319 0.000 1.236 274 P CA 0.491 62.993 63.100 -0.997 0.000 0.811 274 P CB 0.382 31.424 31.700 -1.097 0.000 0.840 275 E N 1.297 121.448 120.200 -0.082 0.000 2.536 275 E HA 0.050 4.400 4.350 -0.000 0.000 0.220 275 E C -0.129 176.492 176.600 0.035 0.000 0.876 275 E CA 0.081 56.471 56.400 -0.016 0.000 1.190 275 E CB 0.628 30.335 29.700 0.011 0.000 1.191 275 E HN 0.580 nan 8.360 nan 0.000 0.557 276 D N -1.851 118.603 120.400 0.091 0.000 2.752 276 D HA 0.101 4.741 4.640 -0.000 0.000 0.313 276 D C 0.049 176.425 176.300 0.127 0.000 1.225 276 D CA -0.577 53.479 54.000 0.093 0.000 0.976 276 D CB 0.303 41.156 40.800 0.088 0.000 1.443 276 D HN -0.364 nan 8.370 nan 0.000 0.515 277 D N -0.553 119.907 120.400 0.100 0.000 2.182 277 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 277 D C 1.800 178.174 176.300 0.125 0.000 0.986 277 D CA 1.935 55.996 54.000 0.102 0.000 0.847 277 D CB -0.424 40.418 40.800 0.070 0.000 0.942 277 D HN 0.418 nan 8.370 nan 0.000 0.467 278 S N -0.789 114.987 115.700 0.127 0.000 2.555 278 S HA -0.125 4.345 4.470 -0.000 0.000 0.230 278 S C 0.783 175.458 174.600 0.124 0.000 0.978 278 S CA -0.466 57.798 58.200 0.107 0.000 0.934 278 S CB -0.544 62.705 63.200 0.083 0.000 0.766 278 S HN 0.360 nan 8.310 nan 0.000 0.533 279 W N 2.674 123.985 121.300 0.018 0.000 2.343 279 W HA 0.293 4.953 4.660 -0.000 0.000 0.337 279 W C 1.030 177.545 176.519 -0.008 0.000 1.320 279 W CA 1.393 58.742 57.345 0.007 0.000 1.290 279 W CB -0.306 29.161 29.460 0.012 0.000 1.206 279 W HN 0.590 nan 8.180 nan 0.000 0.565 280 G N 3.663 112.040 108.800 -0.705 0.000 2.153 280 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.252 280 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.252 280 G C 0.229 175.009 174.900 -0.201 0.000 0.994 280 G CA 0.150 44.957 45.100 -0.488 0.000 0.698 280 G HN 1.178 nan 8.290 nan 0.000 0.521 281 A N -0.381 122.356 122.820 -0.138 0.000 2.498 281 A HA 0.485 4.805 4.320 -0.000 0.000 0.239 281 A C 0.628 178.206 177.584 -0.011 0.000 1.068 281 A CA 0.672 52.693 52.037 -0.027 0.000 0.766 281 A CB 0.382 19.385 19.000 0.005 0.000 1.003 281 A HN 0.382 nan 8.150 nan 0.000 0.497 282 D N 0.343 120.806 120.400 0.105 0.000 2.387 282 D HA 0.425 5.065 4.640 -0.000 0.000 0.251 282 D C -0.411 175.978 176.300 0.149 0.000 1.141 282 D CA -0.145 53.951 54.000 0.161 0.000 0.987 282 D CB 1.337 42.325 40.800 0.313 0.000 1.116 282 D HN 0.178 nan 8.370 nan 0.000 0.491 283 V N 3.660 123.631 119.914 0.096 0.000 2.432 283 V HA 0.154 4.274 4.120 -0.000 0.000 0.275 283 V C -1.370 174.597 176.094 -0.212 0.000 1.043 283 V CA -1.172 61.139 62.300 0.018 0.000 0.925 283 V CB 1.437 33.351 31.823 0.151 0.000 0.985 283 V HN 0.529 nan 8.190 nan 0.000 0.466 284 P HA -0.166 nan 4.420 nan 0.000 0.218 284 P C 1.356 178.238 177.300 -0.697 0.000 1.148 284 P CA 0.985 63.353 63.100 -1.220 0.000 0.822 284 P CB 0.178 31.446 31.700 -0.720 0.000 0.784 285 E N -1.275 118.688 120.200 -0.396 0.000 2.463 285 E HA -0.121 4.229 4.350 -0.000 0.000 0.201 285 E C 0.747 176.992 176.600 -0.591 0.000 1.045 285 E CA 0.971 57.091 56.400 -0.467 0.000 0.872 285 E CB -0.848 28.541 29.700 -0.519 0.000 0.797 285 E HN 0.381 nan 8.360 nan 0.000 0.538 286 F N -0.104 119.764 119.950 -0.136 0.000 2.654 286 F HA 0.183 4.710 4.527 -0.000 0.000 0.303 286 F C 0.182 176.072 175.800 0.150 0.000 1.099 286 F CA -0.826 57.180 58.000 0.010 0.000 1.270 286 F CB 0.179 39.197 39.000 0.030 0.000 1.024 286 F HN -0.212 nan 8.300 nan 0.000 0.548 287 Y N 1.338 121.708 120.300 0.116 0.000 2.597 287 Y HA 0.293 4.843 4.550 -0.000 0.000 0.336 287 Y C 1.233 177.166 175.900 0.056 0.000 1.216 287 Y CA -0.716 57.443 58.100 0.099 0.000 1.463 287 Y CB -0.192 38.308 38.460 0.066 0.000 1.303 287 Y HN 0.069 nan 8.280 nan 0.000 0.576 288 G N 3.038 111.958 108.800 0.198 0.000 2.569 288 G HA2 0.316 4.276 3.960 -0.000 0.000 0.249 288 G HA3 0.316 4.276 3.960 -0.000 0.000 0.249 288 G C -0.686 174.147 174.900 -0.111 0.000 1.216 288 G CA -0.798 44.169 45.100 -0.222 0.000 0.845 288 G HN 0.532 nan 8.290 nan 0.000 0.568 289 K N 0.371 120.604 120.400 -0.278 0.000 2.274 289 K HA 0.366 4.686 4.320 -0.000 0.000 0.262 289 K C -1.211 175.427 176.600 0.064 0.000 0.961 289 K CA -0.745 55.523 56.287 -0.031 0.000 0.833 289 K CB 2.298 34.793 32.500 -0.009 0.000 1.102 289 K HN 0.247 nan 8.250 nan 0.000 0.436 290 L N 2.327 123.683 121.223 0.222 0.000 2.287 290 L HA 0.337 4.677 4.340 -0.000 0.000 0.287 290 L C -0.851 176.109 176.870 0.150 0.000 1.022 290 L CA 0.226 55.233 54.840 0.278 0.000 0.814 290 L CB 1.693 43.904 42.059 0.253 0.000 1.217 290 L HN 0.508 nan 8.230 nan 0.000 0.420 291 T N 3.353 117.989 114.554 0.137 0.000 2.771 291 T HA 0.555 4.905 4.350 -0.000 0.000 0.281 291 T C -0.374 174.377 174.700 0.085 0.000 0.982 291 T CA -0.346 61.811 62.100 0.095 0.000 0.978 291 T CB 1.034 69.955 68.868 0.089 0.000 0.930 291 T HN 0.641 nan 8.240 nan 0.000 0.447 292 T N 3.981 118.572 114.554 0.061 0.000 2.824 292 T HA 0.580 4.930 4.350 -0.000 0.000 0.282 292 T C -0.230 174.491 174.700 0.036 0.000 0.993 292 T CA -0.523 61.605 62.100 0.047 0.000 0.967 292 T CB 0.696 69.585 68.868 0.036 0.000 0.960 292 T HN 0.432 nan 8.240 nan 0.000 0.441 293 I N 2.789 123.378 120.570 0.032 0.000 2.362 293 I HA 0.641 4.811 4.170 -0.000 0.000 0.289 293 I C 0.535 176.663 176.117 0.018 0.000 0.994 293 I CA -0.921 60.393 61.300 0.023 0.000 1.158 293 I CB 1.272 39.284 38.000 0.021 0.000 1.315 293 I HN 0.619 nan 8.210 nan 0.000 0.451 294 R N 4.533 125.041 120.500 0.014 0.000 2.320 294 R HA 0.710 5.050 4.340 -0.000 0.000 0.319 294 R C 0.612 176.917 176.300 0.008 0.000 0.969 294 R CA -0.133 55.973 56.100 0.010 0.000 0.857 294 R CB 0.611 30.916 30.300 0.008 0.000 1.160 294 R HN 1.050 nan 8.270 nan 0.000 0.491 295 G N 1.204 110.009 108.800 0.007 0.000 2.646 295 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.324 295 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.324 295 G C 1.629 176.532 174.900 0.006 0.000 1.195 295 G CA 1.280 46.383 45.100 0.006 0.000 0.976 295 G HN 1.156 nan 8.290 nan 0.000 0.546 296 S N 1.168 116.871 115.700 0.005 0.000 2.425 296 S HA 0.142 4.612 4.470 -0.000 0.000 0.225 296 S C 0.658 175.261 174.600 0.006 0.000 1.024 296 S CA 0.901 59.104 58.200 0.005 0.000 0.951 296 S CB -0.019 63.183 63.200 0.004 0.000 0.796 296 S HN 0.598 nan 8.310 nan 0.000 0.498 297 D N 2.242 122.647 120.400 0.007 0.000 2.317 297 D HA 0.164 4.804 4.640 -0.000 0.000 0.252 297 D C -0.235 176.072 176.300 0.012 0.000 1.174 297 D CA 0.191 54.197 54.000 0.009 0.000 0.866 297 D CB 0.955 41.760 40.800 0.008 0.000 1.127 297 D HN 0.138 nan 8.370 nan 0.000 0.467 298 K N 2.972 123.380 120.400 0.013 0.000 2.316 298 K HA 0.195 4.515 4.320 -0.000 0.000 0.267 298 K C -0.499 176.112 176.600 0.019 0.000 1.025 298 K CA -0.780 55.518 56.287 0.018 0.000 0.896 298 K CB 0.800 33.310 32.500 0.016 0.000 1.124 298 K HN 0.282 nan 8.250 nan 0.000 0.451 299 K N 2.586 123.000 120.400 0.024 0.000 2.270 299 K HA 0.386 4.706 4.320 -0.000 0.000 0.255 299 K C -1.310 175.311 176.600 0.035 0.000 0.936 299 K CA -0.551 55.751 56.287 0.025 0.000 0.809 299 K CB 1.820 34.333 32.500 0.022 0.000 1.131 299 K HN 0.436 nan 8.250 nan 0.000 0.427 300 T N 1.968 116.543 114.554 0.036 0.000 2.856 300 T HA 0.352 4.702 4.350 -0.000 0.000 0.283 300 T C -1.163 173.566 174.700 0.047 0.000 1.008 300 T CA -0.772 61.355 62.100 0.046 0.000 0.997 300 T CB 1.447 70.338 68.868 0.039 0.000 0.992 300 T HN 0.736 nan 8.240 nan 0.000 0.454 301 E N 1.260 121.498 120.200 0.063 0.000 2.308 301 E HA 0.380 4.730 4.350 -0.000 0.000 0.275 301 E C -1.263 175.389 176.600 0.087 0.000 0.890 301 E CA -0.668 55.770 56.400 0.063 0.000 0.754 301 E CB 1.549 31.281 29.700 0.054 0.000 1.207 301 E HN 0.508 nan 8.360 nan 0.000 0.426 302 T N 4.787 119.392 114.554 0.086 0.000 2.794 302 T HA 0.287 4.637 4.350 -0.000 0.000 0.296 302 T C 0.045 174.809 174.700 0.107 0.000 0.949 302 T CA -0.325 61.848 62.100 0.122 0.000 1.101 302 T CB 0.132 69.087 68.868 0.145 0.000 0.905 302 T HN 0.302 nan 8.240 nan 0.000 0.516 303 I N 6.032 126.672 120.570 0.117 0.000 2.307 303 I HA 0.297 4.467 4.170 -0.000 0.000 0.289 303 I C -2.286 173.667 176.117 -0.274 0.000 1.021 303 I CA -3.585 57.721 61.300 0.008 0.000 1.224 303 I CB 0.636 38.714 38.000 0.129 0.000 1.376 303 I HN 0.271 nan 8.210 nan 0.000 0.470 304 P HA 0.059 nan 4.420 nan 0.000 0.263 304 P C -0.204 176.726 177.300 -0.617 0.000 1.195 304 P CA 0.262 62.641 63.100 -1.201 0.000 0.762 304 P CB 0.388 31.736 31.700 -0.586 0.000 0.799 305 S N 1.941 117.322 115.700 -0.531 0.000 2.549 305 S HA 0.129 4.598 4.470 -0.000 0.000 0.279 305 S C 0.410 174.949 174.600 -0.102 0.000 1.321 305 S CA -0.718 57.393 58.200 -0.148 0.000 1.054 305 S CB 0.207 63.423 63.200 0.027 0.000 0.899 305 S HN 0.199 nan 8.310 nan 0.000 0.497 306 V N 3.908 123.775 119.914 -0.079 0.000 2.720 306 V HA -0.079 4.041 4.120 -0.000 0.000 0.307 306 V C 0.725 176.815 176.094 -0.007 0.000 1.071 306 V CA -0.093 62.181 62.300 -0.043 0.000 1.199 306 V CB -0.462 31.334 31.823 -0.046 0.000 0.900 306 V HN 0.738 nan 8.190 nan 0.000 0.494 307 N N 3.095 121.804 118.700 0.014 0.000 2.412 307 N HA 0.234 4.974 4.740 -0.000 0.000 0.258 307 N C 0.605 176.140 175.510 0.042 0.000 1.236 307 N CA 0.874 53.940 53.050 0.027 0.000 0.882 307 N CB 0.515 39.037 38.487 0.059 0.000 1.066 307 N HN 0.961 nan 8.380 nan 0.000 0.465 308 G N 0.421 109.212 108.800 -0.016 0.000 2.484 308 G HA2 0.213 4.173 3.960 -0.000 0.000 0.235 308 G HA3 0.213 4.173 3.960 -0.000 0.000 0.235 308 G C 0.020 174.981 174.900 0.102 0.000 1.282 308 G CA -0.196 44.883 45.100 -0.036 0.000 0.857 308 G HN 0.452 nan 8.290 nan 0.000 0.571 309 S N 1.096 116.899 115.700 0.171 0.000 2.539 309 S HA 0.231 4.701 4.470 -0.000 0.000 0.185 309 S C 0.675 175.439 174.600 0.273 0.000 1.181 309 S CA -0.610 57.745 58.200 0.258 0.000 1.216 309 S CB -0.373 62.980 63.200 0.255 0.000 1.476 309 S HN 0.500 nan 8.310 nan 0.000 0.395 310 Y N 1.264 121.713 120.300 0.247 0.000 2.193 310 Y HA -0.132 4.418 4.550 -0.000 0.000 0.285 310 Y C 2.056 177.960 175.900 0.007 0.000 1.166 310 Y CA 0.909 59.078 58.100 0.114 0.000 1.181 310 Y CB -0.658 37.914 38.460 0.188 0.000 0.976 310 Y HN 0.467 nan 8.280 nan 0.000 0.520 311 L N -0.670 120.665 121.223 0.188 0.000 2.064 311 L HA -0.357 3.983 4.340 -0.000 0.000 0.216 311 L C 2.225 179.103 176.870 0.013 0.000 1.077 311 L CA 2.106 57.009 54.840 0.104 0.000 0.766 311 L CB -1.097 40.976 42.059 0.022 0.000 0.890 311 L HN 0.239 nan 8.230 nan 0.000 0.435 312 T N -1.407 113.069 114.554 -0.132 0.000 2.760 312 T HA -0.300 4.050 4.350 -0.000 0.000 0.269 312 T C 1.536 175.941 174.700 -0.491 0.000 1.047 312 T CA 1.738 63.657 62.100 -0.302 0.000 1.139 312 T CB -0.425 68.204 68.868 -0.398 0.000 0.855 312 T HN 0.388 nan 8.240 nan 0.000 0.471 313 Y N 0.553 120.354 120.300 -0.831 0.000 2.114 313 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 313 Y C 2.134 177.799 175.900 -0.393 0.000 1.143 313 Y CA 1.291 58.910 58.100 -0.802 0.000 1.135 313 Y CB -0.473 37.502 38.460 -0.808 0.000 0.980 313 Y HN 0.180 nan 8.280 nan 0.000 0.499 314 Y N 0.313 120.646 120.300 0.056 0.000 2.242 314 Y HA -0.143 4.407 4.550 -0.000 0.000 0.291 314 Y C 2.608 178.569 175.900 0.100 0.000 1.137 314 Y CA 1.502 59.655 58.100 0.088 0.000 1.181 314 Y CB -0.570 37.955 38.460 0.110 0.000 0.989 314 Y HN 0.055 nan 8.280 nan 0.000 0.527 315 R N 0.172 120.765 120.500 0.155 0.000 2.096 315 R HA -0.213 4.127 4.340 -0.000 0.000 0.240 315 R C 2.126 178.422 176.300 -0.006 0.000 1.139 315 R CA 1.915 58.059 56.100 0.073 0.000 0.952 315 R CB -0.250 30.061 30.300 0.018 0.000 0.854 315 R HN 0.291 nan 8.270 nan 0.000 0.436 316 K N 0.009 120.348 120.400 -0.102 0.000 2.155 316 K HA -0.031 4.289 4.320 -0.000 0.000 0.203 316 K C 2.024 178.532 176.600 -0.153 0.000 1.052 316 K CA 0.725 56.931 56.287 -0.134 0.000 0.948 316 K CB 0.072 32.465 32.500 -0.178 0.000 0.728 316 K HN 0.095 nan 8.250 nan 0.000 0.448 317 I N 1.177 121.629 120.570 -0.196 0.000 2.226 317 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 317 I C 2.438 178.550 176.117 -0.008 0.000 1.100 317 I CA 1.255 62.481 61.300 -0.123 0.000 1.374 317 I CB -1.224 36.752 38.000 -0.039 0.000 1.057 317 I HN 0.109 nan 8.210 nan 0.000 0.413 318 A N 0.781 123.639 122.820 0.063 0.000 1.917 318 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 318 A C 2.179 179.713 177.584 -0.083 0.000 1.182 318 A CA 1.826 53.826 52.037 -0.062 0.000 0.633 318 A CB -0.624 18.273 19.000 -0.172 0.000 0.819 318 A HN 0.554 nan 8.150 nan 0.000 0.448 319 E N -0.429 119.731 120.200 -0.066 0.000 2.216 319 E HA -0.052 4.298 4.350 -0.000 0.000 0.192 319 E C 2.189 178.751 176.600 -0.064 0.000 0.988 319 E CA 0.876 57.239 56.400 -0.060 0.000 0.834 319 E CB -0.139 29.534 29.700 -0.045 0.000 0.772 319 E HN 0.554 nan 8.360 nan 0.000 0.479 320 S N 1.198 116.849 115.700 -0.080 0.000 2.356 320 S HA -0.102 4.368 4.470 -0.000 0.000 0.223 320 S C 2.062 176.587 174.600 -0.124 0.000 1.032 320 S CA 0.796 58.939 58.200 -0.094 0.000 1.005 320 S CB -0.112 63.020 63.200 -0.112 0.000 0.867 320 S HN 0.190 nan 8.310 nan 0.000 0.449 321 I N 0.722 121.202 120.570 -0.151 0.000 2.252 321 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 321 I C 2.607 178.679 176.117 -0.075 0.000 1.102 321 I CA 1.017 62.211 61.300 -0.175 0.000 1.385 321 I CB -0.115 37.806 38.000 -0.132 0.000 1.064 321 I HN 0.109 nan 8.210 nan 0.000 0.414 322 R N 0.200 120.660 120.500 -0.067 0.000 2.140 322 R HA 0.075 4.415 4.340 -0.000 0.000 0.213 322 R C 1.239 177.517 176.300 -0.036 0.000 1.059 322 R CA 0.898 56.969 56.100 -0.048 0.000 1.000 322 R CB -0.109 30.152 30.300 -0.064 0.000 0.910 322 R HN 0.282 nan 8.270 nan 0.000 0.455 323 E N -1.042 119.135 120.200 -0.039 0.000 2.759 323 E HA 0.160 4.510 4.350 -0.000 0.000 0.220 323 E C 0.059 176.645 176.600 -0.023 0.000 0.974 323 E CA 0.240 56.623 56.400 -0.028 0.000 1.148 323 E CB 1.183 30.868 29.700 -0.026 0.000 1.059 323 E HN 0.378 nan 8.360 nan 0.000 0.493 324 G N 1.904 110.686 108.800 -0.030 0.000 2.176 324 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.252 324 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.252 324 G C 0.520 175.407 174.900 -0.021 0.000 1.024 324 G CA 0.390 45.476 45.100 -0.024 0.000 0.755 324 G HN 0.437 nan 8.290 nan 0.000 0.507 325 A N -0.170 122.634 122.820 -0.027 0.000 2.366 325 A HA 0.846 5.166 4.320 -0.000 0.000 0.249 325 A C 1.197 178.771 177.584 -0.016 0.000 1.084 325 A CA 0.761 52.787 52.037 -0.018 0.000 0.794 325 A CB 0.371 19.360 19.000 -0.019 0.000 1.034 325 A HN 2.169 nan 8.150 nan 0.000 0.491 326 A N 1.140 123.960 122.820 0.000 0.000 2.540 326 A HA 0.407 4.727 4.320 -0.000 0.000 0.239 326 A C 0.422 178.007 177.584 0.002 0.000 1.061 326 A CA -0.102 51.941 52.037 0.010 0.000 0.758 326 A CB -0.447 18.570 19.000 0.029 0.000 0.991 326 A HN 0.819 nan 8.150 nan 0.000 0.502 327 L N 4.112 125.334 121.223 -0.002 0.000 2.506 327 L HA 0.067 4.407 4.340 -0.000 0.000 0.281 327 L C -0.708 176.171 176.870 0.016 0.000 1.228 327 L CA -1.055 53.772 54.840 -0.021 0.000 0.850 327 L CB 0.572 42.630 42.059 -0.002 0.000 1.110 327 L HN 0.658 nan 8.230 nan 0.000 0.496 328 P HA -0.071 nan 4.420 nan 0.000 0.218 328 P C -0.034 177.425 177.300 0.265 0.000 1.149 328 P CA 0.974 64.140 63.100 0.110 0.000 0.817 328 P CB 0.319 31.946 31.700 -0.122 0.000 0.785 329 V N 0.563 120.611 119.914 0.224 0.000 2.524 329 V HA 0.220 4.340 4.120 -0.000 0.000 0.297 329 V C 0.373 176.577 176.094 0.183 0.000 1.035 329 V CA -0.739 61.717 62.300 0.260 0.000 0.867 329 V CB 1.405 33.469 31.823 0.401 0.000 1.004 329 V HN 0.123 nan 8.190 nan 0.000 0.426 330 T N 2.057 116.694 114.554 0.138 0.000 2.868 330 T HA 0.551 4.901 4.350 -0.000 0.000 0.292 330 T C 1.440 176.211 174.700 0.119 0.000 1.028 330 T CA 0.277 62.443 62.100 0.109 0.000 1.059 330 T CB 1.785 70.703 68.868 0.084 0.000 0.991 330 T HN 0.841 nan 8.240 nan 0.000 0.531 331 A N 0.818 123.697 122.820 0.099 0.000 1.902 331 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 331 A C 2.272 179.911 177.584 0.093 0.000 1.181 331 A CA 1.975 54.071 52.037 0.097 0.000 0.623 331 A CB -1.247 17.800 19.000 0.079 0.000 0.818 331 A HN 0.996 nan 8.150 nan 0.000 0.443 332 E N 0.260 120.507 120.200 0.078 0.000 2.058 332 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 332 E C 1.870 178.512 176.600 0.071 0.000 0.997 332 E CA 1.932 58.373 56.400 0.069 0.000 0.801 332 E CB -0.313 29.422 29.700 0.058 0.000 0.746 332 E HN 0.719 nan 8.360 nan 0.000 0.450 333 E N -0.965 119.282 120.200 0.077 0.000 2.130 333 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 333 E C 2.013 178.654 176.600 0.067 0.000 0.998 333 E CA 1.026 57.465 56.400 0.064 0.000 0.806 333 E CB -0.354 29.389 29.700 0.072 0.000 0.738 333 E HN 0.449 nan 8.360 nan 0.000 0.459 334 G N 0.797 109.677 108.800 0.133 0.000 2.403 334 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 334 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 334 G C 1.569 176.556 174.900 0.145 0.000 1.154 334 G CA 0.405 45.627 45.100 0.203 0.000 0.784 334 G HN 0.115 nan 8.290 nan 0.000 0.538 335 I N 0.962 121.596 120.570 0.107 0.000 2.252 335 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 335 I C 2.519 178.673 176.117 0.062 0.000 1.102 335 I CA 0.710 62.062 61.300 0.087 0.000 1.385 335 I CB -0.219 37.827 38.000 0.077 0.000 1.064 335 I HN 0.035 nan 8.210 nan 0.000 0.414 336 N N 0.666 119.394 118.700 0.047 0.000 2.104 336 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 336 N C 1.955 177.468 175.510 0.005 0.000 1.024 336 N CA 1.178 54.243 53.050 0.025 0.000 0.853 336 N CB -0.467 38.035 38.487 0.024 0.000 1.008 336 N HN 0.150 nan 8.380 nan 0.000 0.424 337 V N 1.923 121.835 119.914 -0.005 0.000 2.255 337 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 337 V C 2.213 178.294 176.094 -0.022 0.000 1.051 337 V CA 1.184 63.463 62.300 -0.035 0.000 1.018 337 V CB -0.409 31.376 31.823 -0.064 0.000 0.641 337 V HN 0.228 nan 8.190 nan 0.000 0.445 338 I N -0.233 120.357 120.570 0.032 0.000 2.454 338 I HA -0.182 3.988 4.170 -0.000 0.000 0.254 338 I C 2.559 178.677 176.117 0.003 0.000 1.156 338 I CA 1.467 62.790 61.300 0.039 0.000 1.433 338 I CB -1.396 36.676 38.000 0.119 0.000 1.082 338 I HN 0.339 nan 8.210 nan 0.000 0.432 339 R N 0.257 120.760 120.500 0.006 0.000 2.092 339 R HA -0.098 4.242 4.340 -0.000 0.000 0.231 339 R C 2.250 178.531 176.300 -0.031 0.000 1.119 339 R CA 1.059 57.156 56.100 -0.004 0.000 0.970 339 R CB -0.054 30.250 30.300 0.006 0.000 0.864 339 R HN 0.240 nan 8.270 nan 0.000 0.440 340 I N 1.002 121.545 120.570 -0.045 0.000 2.202 340 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 340 I C 2.378 178.434 176.117 -0.101 0.000 1.091 340 I CA 1.416 62.679 61.300 -0.061 0.000 1.368 340 I CB -0.878 37.089 38.000 -0.054 0.000 1.058 340 I HN 0.162 nan 8.210 nan 0.000 0.410 341 I N 0.699 121.174 120.570 -0.158 0.000 2.151 341 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 341 I C 2.495 178.493 176.117 -0.198 0.000 1.080 341 I CA 1.533 62.671 61.300 -0.271 0.000 1.339 341 I CB -0.379 37.336 38.000 -0.476 0.000 1.039 341 I HN 0.307 nan 8.210 nan 0.000 0.409 342 E N 0.686 120.820 120.200 -0.110 0.000 2.106 342 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 342 E C 2.341 178.919 176.600 -0.036 0.000 0.984 342 E CA 1.152 57.524 56.400 -0.047 0.000 0.806 342 E CB -0.121 29.578 29.700 -0.002 0.000 0.750 342 E HN 0.513 nan 8.360 nan 0.000 0.458 343 A N 1.429 124.226 122.820 -0.039 0.000 1.969 343 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 343 A C 2.345 179.915 177.584 -0.024 0.000 1.169 343 A CA 1.504 53.525 52.037 -0.027 0.000 0.635 343 A CB -0.409 18.574 19.000 -0.029 0.000 0.810 343 A HN 0.279 nan 8.150 nan 0.000 0.445 344 A N -0.437 122.357 122.820 -0.042 0.000 1.898 344 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 344 A C 2.221 179.800 177.584 -0.009 0.000 1.181 344 A CA 1.726 53.748 52.037 -0.026 0.000 0.620 344 A CB -0.500 18.465 19.000 -0.059 0.000 0.819 344 A HN 0.514 nan 8.150 nan 0.000 0.442 345 M N -1.105 118.476 119.600 -0.031 0.000 2.175 345 M HA -0.115 4.365 4.480 -0.000 0.000 0.264 345 M C 2.107 178.415 176.300 0.013 0.000 1.063 345 M CA 1.837 57.135 55.300 -0.004 0.000 1.119 345 M CB -0.236 32.359 32.600 -0.009 0.000 1.377 345 M HN 0.622 nan 8.290 nan 0.000 0.415 346 E N 0.151 120.355 120.200 0.006 0.000 2.047 346 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 346 E C 2.042 178.651 176.600 0.015 0.000 0.987 346 E CA 1.779 58.185 56.400 0.011 0.000 0.799 346 E CB -0.145 29.559 29.700 0.006 0.000 0.752 346 E HN 0.273 nan 8.360 nan 0.000 0.449 347 S N -0.547 115.162 115.700 0.015 0.000 2.372 347 S HA -0.263 4.207 4.470 -0.000 0.000 0.227 347 S C 2.137 176.757 174.600 0.034 0.000 1.044 347 S CA 1.909 60.123 58.200 0.023 0.000 1.050 347 S CB -0.796 62.420 63.200 0.027 0.000 0.901 347 S HN 0.409 nan 8.310 nan 0.000 0.447 348 S N 0.577 116.303 115.700 0.044 0.000 2.348 348 S HA -0.113 4.357 4.470 -0.000 0.000 0.221 348 S C 2.010 176.635 174.600 0.042 0.000 1.033 348 S CA 1.802 60.036 58.200 0.056 0.000 1.010 348 S CB -0.566 62.678 63.200 0.073 0.000 0.891 348 S HN 0.633 nan 8.310 nan 0.000 0.442 349 K N 0.338 120.758 120.400 0.034 0.000 2.063 349 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 349 K C 1.531 178.143 176.600 0.021 0.000 1.048 349 K CA 1.595 57.898 56.287 0.027 0.000 0.928 349 K CB -0.114 32.400 32.500 0.024 0.000 0.713 349 K HN 0.428 nan 8.250 nan 0.000 0.442 350 E N 0.361 120.573 120.200 0.019 0.000 2.474 350 E HA -0.011 4.339 4.350 -0.000 0.000 0.195 350 E C -0.314 176.295 176.600 0.015 0.000 1.039 350 E CA 0.075 56.484 56.400 0.015 0.000 0.881 350 E CB 0.605 30.312 29.700 0.012 0.000 0.970 350 E HN 0.148 nan 8.360 nan 0.000 0.486 351 K N 0.613 121.025 120.400 0.020 0.000 3.162 351 K HA -0.197 4.123 4.320 -0.000 0.000 0.268 351 K C 0.045 176.656 176.600 0.018 0.000 1.062 351 K CA 0.807 57.106 56.287 0.020 0.000 0.769 351 K CB -1.996 30.513 32.500 0.014 0.000 1.274 351 K HN 0.539 nan 8.250 nan 0.000 0.478 352 R N -3.060 117.452 120.500 0.020 0.000 2.728 352 R HA 0.432 4.772 4.340 -0.000 0.000 0.274 352 R C -1.062 175.248 176.300 0.017 0.000 1.030 352 R CA -0.986 55.124 56.100 0.016 0.000 0.876 352 R CB 0.513 30.820 30.300 0.011 0.000 1.259 352 R HN -0.127 nan 8.270 nan 0.000 0.468 353 T N 2.231 116.793 114.554 0.013 0.000 2.814 353 T HA 0.300 4.650 4.350 -0.000 0.000 0.297 353 T C 0.207 174.909 174.700 0.002 0.000 0.956 353 T CA -0.246 61.859 62.100 0.010 0.000 1.123 353 T CB 0.236 69.108 68.868 0.007 0.000 0.902 353 T HN 0.221 nan 8.240 nan 0.000 0.528 354 I N 4.052 124.621 120.570 -0.001 0.000 2.315 354 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 354 I C 0.255 176.362 176.117 -0.017 0.000 1.006 354 I CA -0.883 60.413 61.300 -0.007 0.000 1.265 354 I CB 0.982 38.978 38.000 -0.006 0.000 1.387 354 I HN 0.541 nan 8.210 nan 0.000 0.475 355 M N 6.724 126.313 119.600 -0.017 0.000 2.217 355 M HA 0.329 4.809 4.480 -0.000 0.000 0.354 355 M C 0.110 176.394 176.300 -0.026 0.000 1.225 355 M CA 0.351 55.636 55.300 -0.025 0.000 1.137 355 M CB 0.503 33.092 32.600 -0.018 0.000 1.576 355 M HN 0.306 nan 8.290 nan 0.000 0.461 356 L N 0.000 121.201 121.223 -0.037 0.000 2.949 356 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 356 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 356 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 356 L HN 0.000 nan 8.230 nan 0.000 0.502