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 2tss_1_A DATA FIRST_RESID 1 DATA SEQUENCE STNDNIKDLL DWYSSGSDTF TNSEVLDNSL GSMRIKNTDG SISLIIFPSP DATA SEQUENCE YYSPAFTKGE KVDLNTKRTK KSQHTSEGTY IHFQISGVTN TEKLPTPIEL DATA SEQUENCE PLKVKVHGKD SPLKYWPKFD KKQLAISTLD FEIRHQLTQI HGLYRSSDKT DATA SEQUENCE GGYWKITMND GSTYQSDLSK KFEYNTEKPP INIDEIKTIE AEIN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.631 174.600 0.051 0.000 1.055 1 S CA 0.000 58.226 58.200 0.043 0.000 1.107 1 S CB 0.000 63.221 63.200 0.035 0.000 0.593 2 T N 0.886 115.474 114.554 0.057 0.000 2.926 2 T HA 0.725 5.076 4.350 0.001 0.000 0.289 2 T C -0.164 174.569 174.700 0.054 0.000 1.054 2 T CA -0.877 61.263 62.100 0.066 0.000 1.015 2 T CB 0.889 69.809 68.868 0.088 0.000 1.167 2 T HN 0.878 nan 8.240 nan 0.000 0.526 3 N N -0.117 118.616 118.700 0.054 0.000 2.434 3 N HA 0.283 5.023 4.740 0.001 0.000 0.266 3 N C 0.131 175.663 175.510 0.035 0.000 1.223 3 N CA -0.632 52.443 53.050 0.040 0.000 0.972 3 N CB 0.172 38.681 38.487 0.037 0.000 1.207 3 N HN 0.484 nan 8.380 nan 0.000 0.525 4 D N -0.871 119.544 120.400 0.026 0.000 2.182 4 D HA -0.176 4.465 4.640 0.001 0.000 0.201 4 D C 1.258 177.564 176.300 0.010 0.000 0.986 4 D CA 1.095 55.107 54.000 0.019 0.000 0.847 4 D CB -0.381 40.428 40.800 0.015 0.000 0.942 4 D HN 0.743 nan 8.370 nan 0.000 0.467 5 N N 0.180 118.884 118.700 0.007 0.000 2.120 5 N HA -0.128 4.613 4.740 0.001 0.000 0.188 5 N C 1.565 177.055 175.510 -0.033 0.000 1.024 5 N CA 0.819 53.864 53.050 -0.008 0.000 0.852 5 N CB -0.073 38.415 38.487 0.001 0.000 1.003 5 N HN -0.021 nan 8.380 nan 0.000 0.424 6 I N 0.882 121.445 120.570 -0.012 0.000 2.361 6 I HA -0.180 3.991 4.170 0.001 0.000 0.251 6 I C 1.952 178.040 176.117 -0.047 0.000 1.133 6 I CA 1.190 62.469 61.300 -0.035 0.000 1.413 6 I CB -0.900 37.151 38.000 0.085 0.000 1.073 6 I HN 0.289 nan 8.210 nan 0.000 0.424 7 K N 0.419 120.823 120.400 0.007 0.000 2.057 7 K HA -0.149 4.172 4.320 0.001 0.000 0.206 7 K C 1.712 178.326 176.600 0.024 0.000 1.050 7 K CA 1.182 57.487 56.287 0.032 0.000 0.935 7 K CB -0.052 32.472 32.500 0.040 0.000 0.715 7 K HN 0.271 nan 8.250 nan 0.000 0.439 8 D N 1.182 121.584 120.400 0.004 0.000 2.117 8 D HA -0.148 4.492 4.640 0.001 0.000 0.197 8 D C 1.976 178.295 176.300 0.033 0.000 0.987 8 D CA 1.062 55.074 54.000 0.019 0.000 0.829 8 D CB -0.147 40.646 40.800 -0.012 0.000 0.961 8 D HN 0.139 nan 8.370 nan 0.000 0.460 9 L N 0.298 121.478 121.223 -0.072 0.000 2.083 9 L HA -0.163 4.178 4.340 0.001 0.000 0.209 9 L C 2.498 179.378 176.870 0.017 0.000 1.083 9 L CA 0.452 55.225 54.840 -0.113 0.000 0.752 9 L CB -0.409 41.279 42.059 -0.617 0.000 0.899 9 L HN 0.080 nan 8.230 nan 0.000 0.433 10 L N 0.074 121.288 121.223 -0.016 0.000 2.046 10 L HA -0.213 4.128 4.340 0.001 0.000 0.208 10 L C 2.008 179.011 176.870 0.221 0.000 1.077 10 L CA 1.913 56.886 54.840 0.222 0.000 0.747 10 L CB -0.690 41.492 42.059 0.205 0.000 0.896 10 L HN 0.141 nan 8.230 nan 0.000 0.432 11 D N -1.195 119.302 120.400 0.161 0.000 2.117 11 D HA -0.257 4.384 4.640 0.001 0.000 0.197 11 D C 1.834 178.233 176.300 0.164 0.000 0.987 11 D CA 1.331 55.419 54.000 0.146 0.000 0.829 11 D CB -0.367 40.507 40.800 0.122 0.000 0.961 11 D HN 0.581 nan 8.370 nan 0.000 0.460 12 W N 0.319 121.606 121.300 -0.022 0.000 2.378 12 W HA -0.235 4.425 4.660 0.001 0.000 0.313 12 W C 1.453 177.892 176.519 -0.134 0.000 1.197 12 W CA 0.977 58.242 57.345 -0.134 0.000 1.304 12 W CB -0.503 28.799 29.460 -0.263 0.000 1.148 12 W HN 0.034 nan 8.180 nan 0.000 0.494 13 Y N 1.360 121.835 120.300 0.292 0.000 2.516 13 Y HA -0.145 4.405 4.550 0.001 0.000 0.291 13 Y C 2.940 179.007 175.900 0.278 0.000 1.131 13 Y CA 1.674 59.935 58.100 0.268 0.000 1.281 13 Y CB -0.751 37.993 38.460 0.474 0.000 1.013 13 Y HN -0.055 nan 8.280 nan 0.000 0.554 14 S N -1.007 114.891 115.700 0.330 0.000 2.470 14 S HA -0.018 4.453 4.470 0.001 0.000 0.225 14 S C 1.232 175.968 174.600 0.226 0.000 1.006 14 S CA 0.096 58.464 58.200 0.279 0.000 0.934 14 S CB -0.757 62.558 63.200 0.191 0.000 0.778 14 S HN 0.287 nan 8.310 nan 0.000 0.517 15 S N 0.977 116.709 115.700 0.053 0.000 2.617 15 S HA 0.633 5.104 4.470 0.001 0.000 0.259 15 S C 0.813 175.305 174.600 -0.180 0.000 1.301 15 S CA -0.332 57.827 58.200 -0.069 0.000 0.984 15 S CB 0.155 63.258 63.200 -0.160 0.000 0.954 15 S HN 0.551 nan 8.310 nan 0.000 0.572 16 G N 0.008 108.667 108.800 -0.236 0.000 2.543 16 G HA2 0.573 4.534 3.960 0.001 0.000 0.267 16 G HA3 0.573 4.534 3.960 0.001 0.000 0.267 16 G C -0.351 174.258 174.900 -0.486 0.000 1.406 16 G CA -0.272 44.617 45.100 -0.351 0.000 1.048 16 G HN 1.347 nan 8.290 nan 0.000 0.548 17 S N -1.131 114.290 115.700 -0.466 0.000 2.632 17 S HA 0.601 5.072 4.470 0.001 0.000 0.289 17 S C -1.694 172.738 174.600 -0.280 0.000 1.115 17 S CA -0.912 56.972 58.200 -0.527 0.000 0.889 17 S CB 2.389 65.104 63.200 -0.807 0.000 1.116 17 S HN 0.355 nan 8.310 nan 0.000 0.486 18 D N 1.445 121.728 120.400 -0.194 0.000 2.177 18 D HA 0.601 5.241 4.640 0.001 0.000 0.247 18 D C -0.762 175.460 176.300 -0.130 0.000 1.063 18 D CA 0.084 53.999 54.000 -0.143 0.000 0.867 18 D CB 1.665 42.474 40.800 0.016 0.000 1.168 18 D HN 0.550 nan 8.370 nan 0.000 0.445 19 T N 2.008 116.349 114.554 -0.356 0.000 2.841 19 T HA 0.570 4.921 4.350 0.001 0.000 0.285 19 T C -0.786 173.537 174.700 -0.628 0.000 0.991 19 T CA -0.495 61.431 62.100 -0.290 0.000 0.966 19 T CB 0.446 69.188 68.868 -0.210 0.000 0.962 19 T HN 0.097 nan 8.240 nan 0.000 0.438 20 F N 1.696 121.612 119.950 -0.056 0.000 2.581 20 F HA 0.561 5.089 4.527 0.001 0.000 0.311 20 F C 0.449 176.222 175.800 -0.046 0.000 1.113 20 F CA -0.844 57.117 58.000 -0.065 0.000 0.935 20 F CB 2.331 41.274 39.000 -0.094 0.000 1.232 20 F HN 0.523 nan 8.300 nan 0.000 0.445 21 T N -0.857 113.763 114.554 0.109 0.000 2.863 21 T HA 0.455 4.806 4.350 0.001 0.000 0.285 21 T C -0.145 174.581 174.700 0.044 0.000 1.009 21 T CA -0.809 61.322 62.100 0.052 0.000 0.989 21 T CB 1.559 70.436 68.868 0.015 0.000 1.004 21 T HN 0.649 nan 8.240 nan 0.000 0.455 22 N N 0.716 119.423 118.700 0.013 0.000 2.780 22 N HA -0.168 4.573 4.740 0.001 0.000 0.248 22 N C -0.253 175.253 175.510 -0.007 0.000 1.102 22 N CA 0.830 53.877 53.050 -0.004 0.000 0.697 22 N CB -1.416 37.073 38.487 0.003 0.000 1.028 22 N HN 0.729 nan 8.380 nan 0.000 0.554 23 S N 0.105 115.796 115.700 -0.015 0.000 2.624 23 S HA 0.252 4.723 4.470 0.001 0.000 0.263 23 S C 0.223 174.788 174.600 -0.058 0.000 1.287 23 S CA -0.487 57.692 58.200 -0.035 0.000 0.990 23 S CB 1.593 64.762 63.200 -0.050 0.000 0.950 23 S HN 0.331 nan 8.310 nan 0.000 0.561 24 E N 0.818 120.984 120.200 -0.056 0.000 2.187 24 E HA 0.405 4.755 4.350 0.001 0.000 0.268 24 E C -1.398 175.174 176.600 -0.046 0.000 0.896 24 E CA -0.695 55.676 56.400 -0.048 0.000 0.766 24 E CB 1.169 30.851 29.700 -0.030 0.000 1.142 24 E HN 0.329 nan 8.360 nan 0.000 0.408 25 V N 6.379 126.269 119.914 -0.039 0.000 2.521 25 V HA 0.021 4.142 4.120 0.001 0.000 0.286 25 V C 1.168 177.261 176.094 -0.002 0.000 1.034 25 V CA 0.333 62.623 62.300 -0.016 0.000 1.045 25 V CB 0.820 32.652 31.823 0.015 0.000 0.974 25 V HN 0.810 nan 8.190 nan 0.000 0.480 26 L N 2.599 123.821 121.223 -0.002 0.000 2.362 26 L HA 0.371 4.711 4.340 0.001 0.000 0.204 26 L C 0.244 177.120 176.870 0.010 0.000 1.060 26 L CA 0.748 55.588 54.840 -0.000 0.000 0.827 26 L CB 0.289 42.342 42.059 -0.009 0.000 1.027 26 L HN 0.634 nan 8.230 nan 0.000 0.474 27 D N -0.797 119.614 120.400 0.017 0.000 2.655 27 D HA 0.252 4.893 4.640 0.001 0.000 0.229 27 D C -1.398 174.923 176.300 0.034 0.000 1.229 27 D CA -0.345 53.668 54.000 0.023 0.000 0.807 27 D CB 2.247 43.059 40.800 0.020 0.000 1.514 27 D HN -0.202 nan 8.370 nan 0.000 0.444 28 N N 0.467 119.187 118.700 0.032 0.000 2.558 28 N HA 0.268 5.009 4.740 0.001 0.000 0.285 28 N C -1.565 173.959 175.510 0.022 0.000 1.112 28 N CA -0.169 52.901 53.050 0.033 0.000 0.857 28 N CB 1.331 39.835 38.487 0.029 0.000 1.376 28 N HN 0.155 nan 8.380 nan 0.000 0.526 29 S N 1.252 116.972 115.700 0.032 0.000 2.766 29 S HA 0.483 4.953 4.470 0.001 0.000 0.307 29 S C -0.447 174.169 174.600 0.027 0.000 1.121 29 S CA -0.702 57.513 58.200 0.026 0.000 0.980 29 S CB 1.116 64.335 63.200 0.030 0.000 1.159 29 S HN 0.522 nan 8.310 nan 0.000 0.546 30 L N 2.281 123.516 121.223 0.020 0.000 2.534 30 L HA 0.447 4.788 4.340 0.001 0.000 0.271 30 L C 1.191 178.089 176.870 0.046 0.000 1.178 30 L CA 1.584 56.435 54.840 0.019 0.000 0.907 30 L CB -0.778 41.286 42.059 0.009 0.000 1.164 30 L HN 0.976 nan 8.230 nan 0.000 0.482 31 G N 2.608 111.449 108.800 0.069 0.000 2.162 31 G HA2 -0.220 3.740 3.960 0.001 0.000 0.260 31 G HA3 -0.220 3.740 3.960 0.001 0.000 0.260 31 G C 0.158 175.171 174.900 0.187 0.000 0.976 31 G CA 0.540 45.711 45.100 0.119 0.000 0.655 31 G HN 1.454 nan 8.290 nan 0.000 0.533 32 S N -1.709 114.122 115.700 0.219 0.000 2.636 32 S HA 0.840 5.311 4.470 0.001 0.000 0.266 32 S C -0.975 173.775 174.600 0.250 0.000 1.147 32 S CA -0.429 57.935 58.200 0.273 0.000 0.815 32 S CB 1.963 65.241 63.200 0.131 0.000 1.119 32 S HN 0.804 nan 8.310 nan 0.000 0.470 33 M N 0.869 120.623 119.600 0.257 0.000 2.470 33 M HA 0.513 4.994 4.480 0.001 0.000 0.285 33 M C -1.022 175.343 176.300 0.108 0.000 1.213 33 M CA -0.444 54.959 55.300 0.172 0.000 0.901 33 M CB 2.957 35.687 32.600 0.216 0.000 1.718 33 M HN 0.832 nan 8.290 nan 0.000 0.469 34 R N 2.287 122.821 120.500 0.056 0.000 2.393 34 R HA 0.822 5.163 4.340 0.001 0.000 0.315 34 R C -1.960 174.339 176.300 -0.002 0.000 0.952 34 R CA -0.286 55.823 56.100 0.014 0.000 0.842 34 R CB 1.097 31.400 30.300 0.005 0.000 1.163 34 R HN 0.752 nan 8.270 nan 0.000 0.450 35 I N 3.080 123.632 120.570 -0.030 0.000 2.608 35 I HA 0.337 4.508 4.170 0.001 0.000 0.295 35 I C -0.685 175.382 176.117 -0.085 0.000 1.049 35 I CA -0.907 60.361 61.300 -0.052 0.000 1.063 35 I CB 2.400 40.367 38.000 -0.056 0.000 1.248 35 I HN 0.471 nan 8.210 nan 0.000 0.424 36 K N 5.085 125.439 120.400 -0.077 0.000 2.265 36 K HA 0.401 4.722 4.320 0.001 0.000 0.267 36 K C -0.817 175.723 176.600 -0.099 0.000 0.994 36 K CA -0.616 55.621 56.287 -0.082 0.000 0.860 36 K CB 0.749 33.219 32.500 -0.050 0.000 1.099 36 K HN 0.500 nan 8.250 nan 0.000 0.448 37 N N 1.512 120.124 118.700 -0.147 0.000 2.493 37 N HA 0.003 4.744 4.740 0.001 0.000 0.275 37 N C 1.027 176.514 175.510 -0.038 0.000 1.186 37 N CA -0.033 52.932 53.050 -0.142 0.000 0.978 37 N CB 1.475 39.724 38.487 -0.395 0.000 1.184 37 N HN 0.712 nan 8.380 nan 0.000 0.487 38 T N -2.581 111.986 114.554 0.022 0.000 2.929 38 T HA -0.189 4.162 4.350 0.001 0.000 0.271 38 T C 0.879 175.597 174.700 0.031 0.000 1.085 38 T CA 1.223 63.340 62.100 0.027 0.000 1.125 38 T CB -0.234 68.656 68.868 0.037 0.000 0.874 38 T HN 0.597 nan 8.240 nan 0.000 0.494 39 D N 0.871 121.306 120.400 0.057 0.000 2.349 39 D HA 0.229 4.870 4.640 0.001 0.000 0.224 39 D C 1.686 177.993 176.300 0.011 0.000 1.029 39 D CA 0.693 54.720 54.000 0.045 0.000 0.879 39 D CB -0.690 40.163 40.800 0.087 0.000 0.906 39 D HN 0.625 nan 8.370 nan 0.000 0.528 40 G N -0.145 108.654 108.800 -0.002 0.000 2.213 40 G HA2 -0.259 3.702 3.960 0.001 0.000 0.226 40 G HA3 -0.259 3.702 3.960 0.001 0.000 0.226 40 G C 0.451 175.342 174.900 -0.015 0.000 0.992 40 G CA 0.265 45.358 45.100 -0.011 0.000 0.632 40 G HN 0.811 nan 8.290 nan 0.000 0.511 41 S N 0.666 116.359 115.700 -0.010 0.000 2.614 41 S HA 0.739 5.210 4.470 0.001 0.000 0.265 41 S C 0.209 174.782 174.600 -0.045 0.000 1.303 41 S CA -0.450 57.761 58.200 0.018 0.000 1.000 41 S CB 1.545 64.843 63.200 0.164 0.000 0.935 41 S HN 0.500 nan 8.310 nan 0.000 0.551 42 I N 1.375 121.914 120.570 -0.052 0.000 2.441 42 I HA 0.435 4.606 4.170 0.001 0.000 0.295 42 I C -0.042 176.009 176.117 -0.111 0.000 0.994 42 I CA -0.525 60.716 61.300 -0.099 0.000 1.144 42 I CB 1.512 39.445 38.000 -0.112 0.000 1.314 42 I HN 0.676 nan 8.210 nan 0.000 0.445 43 S N 6.399 122.015 115.700 -0.140 0.000 2.478 43 S HA 0.658 5.129 4.470 0.001 0.000 0.312 43 S C -0.346 174.182 174.600 -0.120 0.000 1.094 43 S CA -0.560 57.551 58.200 -0.148 0.000 1.081 43 S CB 1.413 64.494 63.200 -0.198 0.000 1.007 43 S HN 0.328 nan 8.310 nan 0.000 0.475 44 L N 4.794 125.928 121.223 -0.148 0.000 2.276 44 L HA 0.582 4.923 4.340 0.001 0.000 0.286 44 L C -0.830 176.029 176.870 -0.019 0.000 1.024 44 L CA -0.318 54.486 54.840 -0.061 0.000 0.826 44 L CB 0.672 42.702 42.059 -0.048 0.000 1.211 44 L HN 0.489 nan 8.230 nan 0.000 0.422 45 I N 4.740 125.311 120.570 0.003 0.000 2.433 45 I HA 0.445 4.615 4.170 0.001 0.000 0.292 45 I C 0.037 176.037 176.117 -0.196 0.000 1.001 45 I CA -0.786 60.452 61.300 -0.103 0.000 1.119 45 I CB 2.114 40.063 38.000 -0.085 0.000 1.289 45 I HN 0.505 nan 8.210 nan 0.000 0.438 46 I N 1.580 121.951 120.570 -0.333 0.000 2.488 46 I HA 0.558 4.729 4.170 0.001 0.000 0.299 46 I C -1.354 174.371 176.117 -0.654 0.000 0.984 46 I CA -0.263 60.869 61.300 -0.280 0.000 1.250 46 I CB 1.316 39.235 38.000 -0.134 0.000 1.389 46 I HN 0.315 nan 8.210 nan 0.000 0.488 47 F N 4.821 124.754 119.950 -0.027 0.000 2.810 47 F HA 0.412 4.940 4.527 0.001 0.000 0.373 47 F C -1.781 174.012 175.800 -0.012 0.000 1.174 47 F CA -1.367 56.601 58.000 -0.053 0.000 1.141 47 F CB 1.426 40.332 39.000 -0.156 0.000 1.420 47 F HN 0.419 nan 8.300 nan 0.000 0.518 48 P HA -0.013 nan 4.420 nan 0.000 0.241 48 P C 0.472 177.847 177.300 0.125 0.000 1.191 48 P CA 0.480 63.644 63.100 0.106 0.000 0.771 48 P CB 0.664 32.416 31.700 0.086 0.000 0.929 49 S N 1.652 117.464 115.700 0.186 0.000 2.480 49 S HA 0.345 4.816 4.470 0.001 0.000 0.286 49 S C -1.398 173.230 174.600 0.046 0.000 1.180 49 S CA -1.765 56.537 58.200 0.169 0.000 1.075 49 S CB 0.967 64.377 63.200 0.350 0.000 0.996 49 S HN -0.074 nan 8.310 nan 0.000 0.487 50 P HA -0.019 nan 4.420 nan 0.000 0.225 50 P C 0.350 177.500 177.300 -0.250 0.000 1.156 50 P CA 0.902 63.839 63.100 -0.271 0.000 0.787 50 P CB -0.079 31.352 31.700 -0.448 0.000 0.802 51 Y N -1.881 118.507 120.300 0.147 0.000 2.519 51 Y HA 0.046 4.597 4.550 0.001 0.000 0.287 51 Y C 1.112 177.162 175.900 0.250 0.000 1.128 51 Y CA 0.279 58.477 58.100 0.165 0.000 1.282 51 Y CB -0.549 38.006 38.460 0.159 0.000 1.027 51 Y HN -0.069 nan 8.280 nan 0.000 0.551 52 Y N 0.452 120.877 120.300 0.208 0.000 2.628 52 Y HA 0.515 5.066 4.550 0.001 0.000 0.354 52 Y C -0.772 175.198 175.900 0.117 0.000 1.061 52 Y CA -2.123 56.086 58.100 0.181 0.000 1.251 52 Y CB 0.783 39.406 38.460 0.271 0.000 1.098 52 Y HN -0.212 nan 8.280 nan 0.000 0.626 53 S N 7.251 122.969 115.700 0.030 0.000 2.528 53 S HA 0.556 5.027 4.470 0.001 0.000 0.303 53 S C -2.748 171.715 174.600 -0.228 0.000 1.123 53 S CA -1.370 56.740 58.200 -0.150 0.000 1.138 53 S CB -0.025 63.136 63.200 -0.065 0.000 0.984 53 S HN 0.471 nan 8.310 nan 0.000 0.474 54 P HA 0.131 nan 4.420 nan 0.000 0.262 54 P C -0.196 176.937 177.300 -0.277 0.000 1.182 54 P CA 0.060 62.942 63.100 -0.363 0.000 0.761 54 P CB 0.646 32.019 31.700 -0.545 0.000 0.795 55 A N 3.271 125.869 122.820 -0.371 0.000 2.500 55 A HA 0.258 4.579 4.320 0.001 0.000 0.267 55 A C 0.104 177.526 177.584 -0.269 0.000 1.290 55 A CA -0.370 51.501 52.037 -0.277 0.000 0.928 55 A CB -0.695 18.164 19.000 -0.236 0.000 1.066 55 A HN 0.417 nan 8.150 nan 0.000 0.516 56 F N 1.726 121.638 119.950 -0.065 0.000 2.563 56 F HA 0.298 4.825 4.527 0.001 0.000 0.363 56 F C 1.509 177.288 175.800 -0.035 0.000 1.123 56 F CA 0.794 58.770 58.000 -0.040 0.000 1.307 56 F CB 0.557 39.535 39.000 -0.037 0.000 1.115 56 F HN 0.196 nan 8.300 nan 0.000 0.592 57 T N -0.096 114.549 114.554 0.153 0.000 2.944 57 T HA 0.304 4.655 4.350 0.001 0.000 0.284 57 T C -0.296 174.451 174.700 0.079 0.000 1.010 57 T CA -1.341 60.808 62.100 0.081 0.000 1.025 57 T CB 1.324 70.219 68.868 0.044 0.000 1.079 57 T HN 0.612 nan 8.240 nan 0.000 0.516 58 K N 0.113 120.541 120.400 0.048 0.000 2.530 58 K HA 0.232 4.553 4.320 0.001 0.000 0.280 58 K C 1.419 178.037 176.600 0.030 0.000 1.004 58 K CA 1.352 57.659 56.287 0.033 0.000 1.071 58 K CB -0.697 31.817 32.500 0.022 0.000 0.876 58 K HN 1.109 nan 8.250 nan 0.000 0.487 59 G N 2.836 111.648 108.800 0.021 0.000 2.258 59 G HA2 -0.259 3.701 3.960 0.001 0.000 0.233 59 G HA3 -0.259 3.701 3.960 0.001 0.000 0.233 59 G C -0.152 174.759 174.900 0.018 0.000 1.006 59 G CA 0.168 45.277 45.100 0.016 0.000 0.620 59 G HN 0.690 nan 8.290 nan 0.000 0.511 60 E N 1.081 121.303 120.200 0.036 0.000 2.404 60 E HA 0.414 4.765 4.350 0.001 0.000 0.261 60 E C 0.079 176.661 176.600 -0.030 0.000 1.074 60 E CA -0.076 56.348 56.400 0.039 0.000 0.917 60 E CB 0.463 30.243 29.700 0.133 0.000 0.965 60 E HN 0.051 nan 8.360 nan 0.000 0.433 61 K N 1.511 121.884 120.400 -0.045 0.000 2.156 61 K HA 0.381 4.702 4.320 0.001 0.000 0.271 61 K C -0.358 176.128 176.600 -0.190 0.000 0.995 61 K CA -0.459 55.777 56.287 -0.085 0.000 0.890 61 K CB 1.393 33.869 32.500 -0.040 0.000 1.073 61 K HN 0.399 nan 8.250 nan 0.000 0.454 62 V N -1.535 118.250 119.914 -0.215 0.000 3.160 62 V HA 0.594 4.715 4.120 0.001 0.000 0.310 62 V C -0.903 175.113 176.094 -0.130 0.000 1.181 62 V CA -1.079 61.041 62.300 -0.300 0.000 1.047 62 V CB 2.496 34.024 31.823 -0.491 0.000 1.068 62 V HN 0.495 nan 8.190 nan 0.000 0.441 63 D N 1.229 121.574 120.400 -0.091 0.000 2.350 63 D HA 0.780 5.420 4.640 0.001 0.000 0.245 63 D C -1.177 175.150 176.300 0.044 0.000 1.036 63 D CA -0.074 53.924 54.000 -0.003 0.000 0.848 63 D CB 2.086 42.891 40.800 0.007 0.000 1.307 63 D HN 0.475 nan 8.370 nan 0.000 0.469 64 L N 2.156 123.439 121.223 0.100 0.000 2.341 64 L HA 0.422 4.763 4.340 0.001 0.000 0.278 64 L C -0.574 176.385 176.870 0.150 0.000 1.005 64 L CA -0.494 54.437 54.840 0.152 0.000 0.818 64 L CB 1.249 43.431 42.059 0.204 0.000 1.259 64 L HN 0.221 nan 8.230 nan 0.000 0.418 65 N N 1.021 119.828 118.700 0.177 0.000 2.707 65 N HA 0.483 5.224 4.740 0.001 0.000 0.249 65 N C -0.837 174.894 175.510 0.368 0.000 1.299 65 N CA -0.316 52.870 53.050 0.226 0.000 0.769 65 N CB 1.701 40.270 38.487 0.136 0.000 1.236 65 N HN 0.565 nan 8.380 nan 0.000 0.524 66 T N -0.472 114.263 114.554 0.301 0.000 2.804 66 T HA 0.508 4.859 4.350 0.001 0.000 0.290 66 T C -1.450 173.271 174.700 0.035 0.000 1.099 66 T CA -0.522 61.744 62.100 0.277 0.000 1.011 66 T CB 1.206 70.180 68.868 0.178 0.000 1.291 66 T HN 0.049 nan 8.240 nan 0.000 0.523 67 K N 1.570 121.973 120.400 0.006 0.000 2.316 67 K HA 0.461 4.782 4.320 0.001 0.000 0.251 67 K C -0.317 176.235 176.600 -0.081 0.000 0.934 67 K CA -0.910 55.250 56.287 -0.213 0.000 0.802 67 K CB 1.747 34.017 32.500 -0.383 0.000 1.171 67 K HN 0.630 nan 8.250 nan 0.000 0.426 68 R N 0.492 120.923 120.500 -0.115 0.000 2.390 68 R HA 0.138 4.479 4.340 0.001 0.000 0.291 68 R C 0.548 176.900 176.300 0.086 0.000 1.070 68 R CA -0.177 55.937 56.100 0.023 0.000 1.014 68 R CB 0.499 30.833 30.300 0.056 0.000 1.007 68 R HN 0.661 nan 8.270 nan 0.000 0.466 69 T N -0.729 113.923 114.554 0.163 0.000 3.057 69 T HA 0.074 4.425 4.350 0.001 0.000 0.254 69 T C 0.277 175.054 174.700 0.128 0.000 1.094 69 T CA 0.274 62.491 62.100 0.195 0.000 1.088 69 T CB -0.109 68.829 68.868 0.116 0.000 0.934 69 T HN 0.793 nan 8.240 nan 0.000 0.497 70 K N -0.333 120.139 120.400 0.121 0.000 2.658 70 K HA 0.409 4.729 4.320 0.001 0.000 0.293 70 K C -1.492 175.182 176.600 0.123 0.000 1.026 70 K CA -1.216 55.110 56.287 0.064 0.000 0.871 70 K CB 1.091 33.552 32.500 -0.066 0.000 1.524 70 K HN -0.086 nan 8.250 nan 0.000 0.400 71 K N 1.356 121.801 120.400 0.076 0.000 2.489 71 K HA 0.079 4.400 4.320 0.001 0.000 0.278 71 K C -0.453 176.234 176.600 0.145 0.000 1.000 71 K CA 0.125 56.466 56.287 0.090 0.000 1.012 71 K CB 0.552 33.083 32.500 0.051 0.000 0.903 71 K HN 0.584 nan 8.250 nan 0.000 0.485 72 S N 2.547 118.279 115.700 0.053 0.000 2.584 72 S HA 0.042 4.512 4.470 0.001 0.000 0.270 72 S C -0.323 174.120 174.600 -0.260 0.000 1.346 72 S CA -0.382 57.704 58.200 -0.190 0.000 1.018 72 S CB 0.875 63.762 63.200 -0.520 0.000 0.899 72 S HN 0.518 nan 8.310 nan 0.000 0.542 73 Q N 0.553 120.113 119.800 -0.399 0.000 2.394 73 Q HA 0.362 4.703 4.340 0.001 0.000 0.273 73 Q C -1.109 174.614 176.000 -0.461 0.000 1.089 73 Q CA -0.636 55.023 55.803 -0.239 0.000 0.812 73 Q CB 1.655 30.428 28.738 0.059 0.000 1.353 73 Q HN 0.675 nan 8.270 nan 0.000 0.438 74 H N 1.443 120.389 119.070 -0.207 0.000 2.519 74 H HA 0.233 4.790 4.556 0.001 0.000 0.316 74 H C 0.055 175.351 175.328 -0.054 0.000 1.065 74 H CA -0.235 55.754 56.048 -0.099 0.000 1.264 74 H CB 1.256 31.021 29.762 0.004 0.000 1.413 74 H HN 0.702 nan 8.280 nan 0.000 0.465 75 T N -0.582 114.001 114.554 0.048 0.000 2.849 75 T HA 0.088 4.439 4.350 0.001 0.000 0.276 75 T C 1.662 176.388 174.700 0.044 0.000 0.971 75 T CA -0.279 61.842 62.100 0.035 0.000 0.949 75 T CB 1.078 69.950 68.868 0.006 0.000 1.093 75 T HN 0.534 nan 8.240 nan 0.000 0.545 76 S N -0.494 115.223 115.700 0.028 0.000 2.368 76 S HA -0.147 4.323 4.470 0.001 0.000 0.225 76 S C 1.654 176.267 174.600 0.022 0.000 1.030 76 S CA 1.063 59.277 58.200 0.023 0.000 0.999 76 S CB -0.808 62.401 63.200 0.015 0.000 0.844 76 S HN 0.824 nan 8.310 nan 0.000 0.459 77 E N 1.527 121.738 120.200 0.018 0.000 2.516 77 E HA 0.076 4.427 4.350 0.001 0.000 0.199 77 E C 1.128 177.742 176.600 0.024 0.000 1.069 77 E CA 0.388 56.797 56.400 0.016 0.000 0.876 77 E CB -0.718 28.987 29.700 0.008 0.000 0.843 77 E HN 0.756 nan 8.360 nan 0.000 0.530 78 G N 1.276 110.098 108.800 0.038 0.000 2.148 78 G HA2 -0.269 3.692 3.960 0.001 0.000 0.254 78 G HA3 -0.269 3.692 3.960 0.001 0.000 0.254 78 G C 0.305 175.243 174.900 0.063 0.000 0.981 78 G CA 0.663 45.799 45.100 0.060 0.000 0.670 78 G HN 0.335 nan 8.290 nan 0.000 0.528 79 T N -0.609 113.965 114.554 0.033 0.000 2.856 79 T HA 0.482 4.832 4.350 0.001 0.000 0.292 79 T C -0.312 174.376 174.700 -0.020 0.000 0.980 79 T CA -0.413 61.693 62.100 0.009 0.000 1.091 79 T CB 2.189 71.043 68.868 -0.023 0.000 0.936 79 T HN 0.353 nan 8.240 nan 0.000 0.503 80 Y N 2.888 123.080 120.300 -0.180 0.000 2.341 80 Y HA 0.543 5.094 4.550 0.001 0.000 0.340 80 Y C -0.467 175.201 175.900 -0.387 0.000 0.997 80 Y CA -1.054 56.849 58.100 -0.329 0.000 1.149 80 Y CB 0.359 38.611 38.460 -0.347 0.000 1.171 80 Y HN 0.553 nan 8.280 nan 0.000 0.494 81 I N 6.240 126.405 120.570 -0.674 0.000 2.433 81 I HA 0.286 4.457 4.170 0.001 0.000 0.292 81 I C -0.545 175.010 176.117 -0.937 0.000 1.001 81 I CA -0.843 60.058 61.300 -0.665 0.000 1.119 81 I CB 1.312 38.963 38.000 -0.582 0.000 1.289 81 I HN 0.542 nan 8.210 nan 0.000 0.438 82 H N 5.563 124.262 119.070 -0.617 0.000 2.479 82 H HA 0.440 4.996 4.556 0.001 0.000 0.335 82 H C -1.286 173.619 175.328 -0.704 0.000 1.142 82 H CA -0.381 55.377 56.048 -0.483 0.000 1.234 82 H CB 1.918 31.547 29.762 -0.222 0.000 1.503 82 H HN 0.320 nan 8.280 nan 0.000 0.510 83 F N 1.797 121.778 119.950 0.052 0.000 2.403 83 F HA 0.313 4.841 4.527 0.001 0.000 0.355 83 F C 0.350 176.156 175.800 0.010 0.000 1.119 83 F CA -0.535 57.467 58.000 0.004 0.000 1.007 83 F CB 1.362 40.349 39.000 -0.022 0.000 1.194 83 F HN 0.357 nan 8.300 nan 0.000 0.443 84 Q N 2.466 122.323 119.800 0.093 0.000 2.587 84 Q HA 0.714 5.055 4.340 0.001 0.000 0.293 84 Q C -1.442 174.523 176.000 -0.058 0.000 1.083 84 Q CA -1.206 54.617 55.803 0.034 0.000 0.792 84 Q CB 3.649 32.396 28.738 0.015 0.000 1.484 84 Q HN 0.672 nan 8.270 nan 0.000 0.446 85 I N 0.493 121.012 120.570 -0.085 0.000 2.534 85 I HA 0.455 4.626 4.170 0.001 0.000 0.288 85 I C -0.618 175.388 176.117 -0.184 0.000 1.077 85 I CA 0.109 61.262 61.300 -0.245 0.000 1.051 85 I CB 1.459 39.261 38.000 -0.330 0.000 1.234 85 I HN 0.783 nan 8.210 nan 0.000 0.425 86 S N 4.425 119.854 115.700 -0.452 0.000 3.381 86 S HA -0.144 4.327 4.470 0.001 0.000 0.636 86 S C 0.734 175.496 174.600 0.269 0.000 2.614 86 S CA 1.312 59.473 58.200 -0.065 0.000 2.810 86 S CB -1.207 62.252 63.200 0.431 0.000 0.331 86 S HN 2.524 nan 8.310 nan 0.000 1.788 87 G N -1.028 108.091 108.800 0.532 0.000 2.160 87 G HA2 -0.129 3.831 3.960 0.001 0.000 0.244 87 G HA3 -0.129 3.831 3.960 0.001 0.000 0.244 87 G C -0.086 175.041 174.900 0.378 0.000 1.022 87 G CA 0.243 45.583 45.100 0.401 0.000 0.741 87 G HN 1.464 nan 8.290 nan 0.000 0.508 88 V N 1.337 121.575 119.914 0.539 0.000 2.417 88 V HA 0.843 4.964 4.120 0.001 0.000 0.291 88 V C 0.683 176.974 176.094 0.329 0.000 1.024 88 V CA 0.356 62.870 62.300 0.357 0.000 0.861 88 V CB 1.585 33.621 31.823 0.355 0.000 0.985 88 V HN 0.848 nan 8.190 nan 0.000 0.436 89 T N 1.052 115.697 114.554 0.151 0.000 2.831 89 T HA 0.538 4.888 4.350 0.001 0.000 0.287 89 T C -0.293 174.430 174.700 0.038 0.000 1.070 89 T CA -1.014 61.187 62.100 0.168 0.000 1.010 89 T CB 1.634 70.559 68.868 0.095 0.000 1.264 89 T HN 0.633 nan 8.240 nan 0.000 0.532 90 N N -0.352 118.444 118.700 0.160 0.000 2.294 90 N HA 0.221 4.962 4.740 0.001 0.000 0.248 90 N C 0.969 176.490 175.510 0.018 0.000 1.300 90 N CA 0.080 53.187 53.050 0.096 0.000 0.925 90 N CB -0.223 38.391 38.487 0.213 0.000 1.188 90 N HN 0.886 nan 8.380 nan 0.000 0.512 91 T N -4.596 109.964 114.554 0.009 0.000 3.122 91 T HA 0.129 4.480 4.350 0.001 0.000 0.250 91 T C -0.105 174.604 174.700 0.015 0.000 1.067 91 T CA -0.379 61.722 62.100 0.002 0.000 0.966 91 T CB -0.741 68.121 68.868 -0.009 0.000 1.002 91 T HN 0.549 nan 8.240 nan 0.000 0.542 92 E N 2.269 122.485 120.200 0.026 0.000 2.415 92 E HA 0.191 4.542 4.350 0.001 0.000 0.263 92 E C -0.135 176.474 176.600 0.016 0.000 0.995 92 E CA -0.118 56.296 56.400 0.023 0.000 0.915 92 E CB 0.517 30.234 29.700 0.029 0.000 0.951 92 E HN 0.184 nan 8.360 nan 0.000 0.449 93 K N 2.249 122.657 120.400 0.013 0.000 2.185 93 K HA 0.457 4.778 4.320 0.001 0.000 0.240 93 K C 0.026 176.633 176.600 0.011 0.000 0.983 93 K CA -0.757 55.536 56.287 0.011 0.000 0.873 93 K CB 1.098 33.603 32.500 0.007 0.000 1.118 93 K HN 0.373 nan 8.250 nan 0.000 0.441 94 L N 1.948 123.178 121.223 0.011 0.000 2.399 94 L HA 0.232 4.572 4.340 0.001 0.000 0.265 94 L C -1.198 175.677 176.870 0.008 0.000 1.089 94 L CA -1.836 53.010 54.840 0.011 0.000 0.802 94 L CB 0.561 42.628 42.059 0.014 0.000 1.180 94 L HN 0.367 nan 8.230 nan 0.000 0.454 95 P HA -0.098 nan 4.420 nan 0.000 0.215 95 P C -0.193 177.108 177.300 0.002 0.000 1.157 95 P CA 1.166 64.269 63.100 0.005 0.000 0.874 95 P CB 0.129 31.833 31.700 0.006 0.000 0.790 96 T N -6.084 108.472 114.554 0.003 0.000 2.933 96 T HA 0.533 4.884 4.350 0.001 0.000 0.305 96 T C -3.138 171.561 174.700 -0.001 0.000 1.092 96 T CA -2.562 59.537 62.100 -0.002 0.000 1.008 96 T CB 1.532 70.399 68.868 -0.002 0.000 1.102 96 T HN -0.330 nan 8.240 nan 0.000 0.469 97 P HA 0.302 nan 4.420 nan 0.000 0.265 97 P C -0.286 177.008 177.300 -0.010 0.000 1.187 97 P CA -0.374 62.717 63.100 -0.016 0.000 0.766 97 P CB 0.242 31.915 31.700 -0.046 0.000 0.820 98 I N -1.756 118.818 120.570 0.007 0.000 3.023 98 I HA 0.599 4.769 4.170 0.001 0.000 0.312 98 I C -0.310 175.813 176.117 0.011 0.000 1.056 98 I CA -1.051 60.261 61.300 0.020 0.000 1.033 98 I CB 2.251 40.278 38.000 0.044 0.000 1.233 98 I HN 0.096 nan 8.210 nan 0.000 0.462 99 E N 3.152 123.374 120.200 0.036 0.000 2.158 99 E HA 0.451 4.801 4.350 0.001 0.000 0.271 99 E C -1.338 175.354 176.600 0.155 0.000 0.911 99 E CA -0.815 55.617 56.400 0.053 0.000 0.767 99 E CB 2.112 31.855 29.700 0.072 0.000 1.120 99 E HN 0.572 nan 8.360 nan 0.000 0.405 100 L N 5.402 126.777 121.223 0.254 0.000 2.380 100 L HA 0.238 4.579 4.340 0.001 0.000 0.273 100 L C -2.033 175.085 176.870 0.413 0.000 1.138 100 L CA -1.857 53.186 54.840 0.338 0.000 0.832 100 L CB 0.520 42.820 42.059 0.401 0.000 1.124 100 L HN 0.255 nan 8.230 nan 0.000 0.454 101 P HA 0.114 nan 4.420 nan 0.000 0.268 101 P C -0.872 176.462 177.300 0.057 0.000 1.485 101 P CA -0.227 62.949 63.100 0.125 0.000 1.102 101 P CB 0.323 32.071 31.700 0.080 0.000 1.501 102 L N 3.433 124.625 121.223 -0.052 0.000 2.305 102 L HA 0.515 4.856 4.340 0.001 0.000 0.284 102 L C -0.333 176.379 176.870 -0.264 0.000 1.013 102 L CA -0.441 54.238 54.840 -0.269 0.000 0.819 102 L CB 1.065 42.666 42.059 -0.762 0.000 1.227 102 L HN 0.020 nan 8.230 nan 0.000 0.417 103 K N 5.181 125.466 120.400 -0.193 0.000 2.274 103 K HA 0.582 4.903 4.320 0.001 0.000 0.262 103 K C -1.855 174.617 176.600 -0.213 0.000 0.961 103 K CA -0.516 55.673 56.287 -0.164 0.000 0.833 103 K CB 1.650 34.097 32.500 -0.088 0.000 1.102 103 K HN 0.531 nan 8.250 nan 0.000 0.436 104 V N 4.399 124.162 119.914 -0.251 0.000 2.555 104 V HA 0.444 4.565 4.120 0.001 0.000 0.302 104 V C -0.487 175.464 176.094 -0.238 0.000 1.038 104 V CA -0.819 61.287 62.300 -0.323 0.000 0.887 104 V CB 1.758 33.251 31.823 -0.549 0.000 0.991 104 V HN 0.698 nan 8.190 nan 0.000 0.434 105 K N 3.085 123.344 120.400 -0.234 0.000 2.426 105 K HA 0.724 5.045 4.320 0.001 0.000 0.254 105 K C -1.618 174.862 176.600 -0.199 0.000 0.936 105 K CA -0.638 55.549 56.287 -0.166 0.000 0.801 105 K CB 2.542 34.973 32.500 -0.116 0.000 1.139 105 K HN 0.438 nan 8.250 nan 0.000 0.424 106 V N 4.406 124.222 119.914 -0.163 0.000 2.378 106 V HA 0.200 4.321 4.120 0.001 0.000 0.288 106 V C -0.033 175.977 176.094 -0.141 0.000 1.016 106 V CA -0.704 61.448 62.300 -0.247 0.000 0.840 106 V CB 0.995 32.684 31.823 -0.223 0.000 0.994 106 V HN 0.887 nan 8.190 nan 0.000 0.431 107 H N 3.633 122.677 119.070 -0.044 0.000 2.791 107 H HA -0.222 4.335 4.556 0.001 0.000 0.302 107 H C 1.545 176.861 175.328 -0.021 0.000 1.198 107 H CA 1.358 57.391 56.048 -0.025 0.000 1.145 107 H CB -1.335 28.417 29.762 -0.017 0.000 1.385 107 H HN 1.407 nan 8.280 nan 0.000 0.409 108 G N -0.670 108.163 108.800 0.054 0.000 2.267 108 G HA2 -0.351 3.610 3.960 0.001 0.000 0.257 108 G HA3 -0.351 3.610 3.960 0.001 0.000 0.257 108 G C 0.418 175.327 174.900 0.014 0.000 0.998 108 G CA 0.707 45.825 45.100 0.031 0.000 0.620 108 G HN 0.627 nan 8.290 nan 0.000 0.529 109 K N 1.423 121.834 120.400 0.019 0.000 2.183 109 K HA 0.402 4.723 4.320 0.001 0.000 0.274 109 K C -0.378 176.210 176.600 -0.020 0.000 1.009 109 K CA -0.760 55.531 56.287 0.007 0.000 0.888 109 K CB 0.486 33.002 32.500 0.027 0.000 1.078 109 K HN 0.113 nan 8.250 nan 0.000 0.459 110 D N 1.449 121.835 120.400 -0.024 0.000 2.472 110 D HA -0.048 4.592 4.640 0.001 0.000 0.237 110 D C -0.612 175.669 176.300 -0.032 0.000 1.141 110 D CA 0.695 54.671 54.000 -0.041 0.000 0.875 110 D CB 1.335 42.114 40.800 -0.034 0.000 1.192 110 D HN 0.291 nan 8.370 nan 0.000 0.450 111 S N 2.177 117.851 115.700 -0.043 0.000 2.774 111 S HA 0.352 4.823 4.470 0.001 0.000 0.297 111 S C -2.596 172.035 174.600 0.052 0.000 1.143 111 S CA -1.429 56.784 58.200 0.022 0.000 1.090 111 S CB 1.157 64.402 63.200 0.075 0.000 1.019 111 S HN 0.171 nan 8.310 nan 0.000 0.482 112 P HA 0.114 nan 4.420 nan 0.000 0.267 112 P C -0.450 176.874 177.300 0.041 0.000 1.200 112 P CA -0.276 62.827 63.100 0.005 0.000 0.772 112 P CB 0.515 32.197 31.700 -0.030 0.000 0.855 113 L N 2.176 123.392 121.223 -0.012 0.000 2.439 113 L HA 0.386 4.726 4.340 0.001 0.000 0.261 113 L C 1.036 177.850 176.870 -0.094 0.000 1.153 113 L CA -0.143 54.686 54.840 -0.019 0.000 0.808 113 L CB 0.134 42.154 42.059 -0.064 0.000 1.126 113 L HN 0.361 nan 8.230 nan 0.000 0.460 114 K N 1.544 121.868 120.400 -0.127 0.000 2.553 114 K HA 0.296 4.617 4.320 0.001 0.000 0.250 114 K C -1.368 175.091 176.600 -0.234 0.000 0.953 114 K CA -0.755 55.302 56.287 -0.385 0.000 0.800 114 K CB 1.709 33.863 32.500 -0.578 0.000 1.243 114 K HN 0.430 nan 8.250 nan 0.000 0.435 115 Y N -0.970 119.384 120.300 0.089 0.000 4.079 115 Y HA -0.293 4.258 4.550 0.001 0.000 0.223 115 Y C -0.464 175.539 175.900 0.171 0.000 1.155 115 Y CA 0.520 58.675 58.100 0.091 0.000 1.805 115 Y CB -2.042 36.454 38.460 0.061 0.000 1.571 115 Y HN 0.663 nan 8.280 nan 0.000 0.654 116 W N 5.889 127.221 121.300 0.054 0.000 2.529 116 W HA 0.280 4.941 4.660 0.001 0.000 0.319 116 W C -1.829 174.667 176.519 -0.039 0.000 1.362 116 W CA -1.598 55.764 57.345 0.030 0.000 1.348 116 W CB 0.972 30.442 29.460 0.017 0.000 1.403 116 W HN 0.049 nan 8.180 nan 0.000 0.519 117 P HA 0.194 nan 4.420 nan 0.000 0.274 117 P C -1.063 175.670 177.300 -0.945 0.000 1.256 117 P CA 0.102 62.829 63.100 -0.623 0.000 0.795 117 P CB 1.519 32.824 31.700 -0.658 0.000 1.038 118 K N 0.069 120.035 120.400 -0.723 0.000 2.106 118 K HA 0.557 4.877 4.320 0.001 0.000 0.246 118 K C -0.643 175.449 176.600 -0.846 0.000 0.987 118 K CA -0.399 55.535 56.287 -0.588 0.000 0.904 118 K CB 0.588 32.918 32.500 -0.283 0.000 1.071 118 K HN 0.323 nan 8.250 nan 0.000 0.453 119 F N 0.151 119.991 119.950 -0.182 0.000 2.540 119 F HA 0.155 4.683 4.527 0.001 0.000 0.317 119 F C 0.528 176.268 175.800 -0.101 0.000 1.104 119 F CA -0.722 57.185 58.000 -0.154 0.000 0.913 119 F CB 1.841 40.734 39.000 -0.178 0.000 1.170 119 F HN 0.560 nan 8.300 nan 0.000 0.450 120 D N 0.784 121.245 120.400 0.101 0.000 2.433 120 D HA 0.131 4.772 4.640 0.001 0.000 0.211 120 D C -0.121 176.204 176.300 0.042 0.000 1.114 120 D CA 0.347 54.373 54.000 0.043 0.000 0.837 120 D CB 0.331 41.135 40.800 0.007 0.000 0.984 120 D HN 0.326 nan 8.370 nan 0.000 0.505 121 K N 0.402 120.836 120.400 0.057 0.000 2.174 121 K HA 0.181 4.502 4.320 0.001 0.000 0.275 121 K C 0.907 177.505 176.600 -0.003 0.000 1.015 121 K CA -0.413 55.885 56.287 0.018 0.000 0.933 121 K CB 1.961 34.463 32.500 0.003 0.000 1.025 121 K HN -0.183 nan 8.250 nan 0.000 0.463 122 K N 2.053 122.451 120.400 -0.003 0.000 2.057 122 K HA -0.175 4.146 4.320 0.001 0.000 0.206 122 K C 0.170 176.753 176.600 -0.029 0.000 1.050 122 K CA 1.414 57.697 56.287 -0.007 0.000 0.935 122 K CB 0.271 32.775 32.500 0.006 0.000 0.715 122 K HN 0.608 nan 8.250 nan 0.000 0.439 123 Q N 0.073 119.853 119.800 -0.035 0.000 2.375 123 Q HA 0.537 4.878 4.340 0.001 0.000 0.271 123 Q C -1.260 174.679 176.000 -0.102 0.000 1.074 123 Q CA -0.941 54.825 55.803 -0.062 0.000 0.808 123 Q CB 1.975 30.698 28.738 -0.026 0.000 1.327 123 Q HN 0.053 nan 8.270 nan 0.000 0.441 124 L N 1.515 122.636 121.223 -0.168 0.000 2.401 124 L HA 0.792 5.133 4.340 0.001 0.000 0.266 124 L C -0.447 176.281 176.870 -0.237 0.000 0.991 124 L CA -1.300 53.404 54.840 -0.227 0.000 0.818 124 L CB 2.245 44.076 42.059 -0.380 0.000 1.321 124 L HN 0.959 nan 8.230 nan 0.000 0.413 125 A N 2.390 125.089 122.820 -0.202 0.000 2.425 125 A HA 0.313 4.633 4.320 0.001 0.000 0.242 125 A C 1.116 178.528 177.584 -0.286 0.000 1.077 125 A CA -0.044 51.857 52.037 -0.226 0.000 0.781 125 A CB 0.172 19.146 19.000 -0.043 0.000 1.020 125 A HN 0.796 nan 8.150 nan 0.000 0.494 126 I N 1.553 121.962 120.570 -0.268 0.000 2.361 126 I HA -0.262 3.908 4.170 0.001 0.000 0.251 126 I C 2.607 178.476 176.117 -0.413 0.000 1.133 126 I CA 1.845 62.992 61.300 -0.255 0.000 1.413 126 I CB -0.312 37.646 38.000 -0.071 0.000 1.073 126 I HN 0.846 nan 8.210 nan 0.000 0.424 127 S N -0.236 115.192 115.700 -0.452 0.000 2.399 127 S HA -0.159 4.312 4.470 0.001 0.000 0.231 127 S C 1.952 176.232 174.600 -0.532 0.000 1.022 127 S CA 1.664 59.439 58.200 -0.708 0.000 0.983 127 S CB -0.874 62.266 63.200 -0.101 0.000 0.803 127 S HN 0.367 nan 8.310 nan 0.000 0.480 128 T N 2.928 117.128 114.554 -0.591 0.000 2.777 128 T HA 0.158 4.509 4.350 0.001 0.000 0.266 128 T C 1.721 175.779 174.700 -1.069 0.000 1.040 128 T CA 1.308 62.702 62.100 -1.177 0.000 1.141 128 T CB -0.497 67.974 68.868 -0.663 0.000 0.868 128 T HN 0.299 nan 8.240 nan 0.000 0.444 129 L N 0.874 121.688 121.223 -0.683 0.000 2.046 129 L HA -0.115 4.225 4.340 0.001 0.000 0.208 129 L C 2.516 179.051 176.870 -0.559 0.000 1.077 129 L CA 1.510 55.995 54.840 -0.591 0.000 0.747 129 L CB -0.531 41.188 42.059 -0.567 0.000 0.896 129 L HN 0.287 nan 8.230 nan 0.000 0.432 130 D N 0.270 120.383 120.400 -0.479 0.000 2.104 130 D HA -0.264 4.377 4.640 0.001 0.000 0.194 130 D C 2.040 178.398 176.300 0.097 0.000 0.994 130 D CA 1.662 55.574 54.000 -0.147 0.000 0.830 130 D CB -0.060 40.745 40.800 0.008 0.000 0.959 130 D HN 0.359 nan 8.370 nan 0.000 0.452 131 F N 0.292 120.331 119.950 0.147 0.000 2.259 131 F HA 0.148 4.675 4.527 0.001 0.000 0.298 131 F C 1.943 177.884 175.800 0.235 0.000 1.088 131 F CA 0.614 58.808 58.000 0.323 0.000 1.358 131 F CB -0.811 38.376 39.000 0.312 0.000 1.040 131 F HN -0.117 nan 8.300 nan 0.000 0.505 132 E N 1.498 121.856 120.200 0.263 0.000 2.072 132 E HA -0.133 4.217 4.350 0.001 0.000 0.191 132 E C 2.458 179.319 176.600 0.436 0.000 0.985 132 E CA 1.527 58.143 56.400 0.359 0.000 0.801 132 E CB -0.524 29.273 29.700 0.162 0.000 0.750 132 E HN 0.542 nan 8.360 nan 0.000 0.452 133 I N 0.879 121.566 120.570 0.194 0.000 2.142 133 I HA -0.270 3.901 4.170 0.001 0.000 0.240 133 I C 2.632 178.780 176.117 0.051 0.000 1.078 133 I CA 1.174 62.493 61.300 0.032 0.000 1.343 133 I CB -0.248 37.529 38.000 -0.370 0.000 1.046 133 I HN -0.008 nan 8.210 nan 0.000 0.405 134 R N -0.495 120.043 120.500 0.064 0.000 2.120 134 R HA -0.214 4.127 4.340 0.001 0.000 0.234 134 R C 2.323 178.729 176.300 0.177 0.000 1.123 134 R CA 1.479 57.588 56.100 0.016 0.000 0.975 134 R CB -0.668 29.435 30.300 -0.328 0.000 0.866 134 R HN 0.435 nan 8.270 nan 0.000 0.446 135 H N 1.156 120.376 119.070 0.250 0.000 2.353 135 H HA -0.168 4.389 4.556 0.001 0.000 0.300 135 H C 2.252 177.714 175.328 0.222 0.000 1.090 135 H CA 2.127 58.337 56.048 0.270 0.000 1.327 135 H CB 0.009 29.947 29.762 0.294 0.000 1.383 135 H HN 0.087 nan 8.280 nan 0.000 0.508 136 Q N 0.472 120.433 119.800 0.268 0.000 2.096 136 Q HA -0.104 4.236 4.340 0.001 0.000 0.204 136 Q C 2.198 178.299 176.000 0.168 0.000 0.982 136 Q CA 1.982 57.912 55.803 0.212 0.000 0.850 136 Q CB -0.518 28.370 28.738 0.251 0.000 0.901 136 Q HN 0.635 nan 8.270 nan 0.000 0.422 137 L N 0.175 121.453 121.223 0.092 0.000 2.046 137 L HA -0.134 4.207 4.340 0.001 0.000 0.208 137 L C 2.601 179.484 176.870 0.022 0.000 1.077 137 L CA 1.749 56.619 54.840 0.049 0.000 0.747 137 L CB -1.083 40.894 42.059 -0.136 0.000 0.896 137 L HN 0.496 nan 8.230 nan 0.000 0.432 138 T N -3.914 110.635 114.554 -0.007 0.000 2.896 138 T HA -0.109 4.242 4.350 0.001 0.000 0.263 138 T C 1.851 176.534 174.700 -0.029 0.000 1.050 138 T CA 0.493 62.596 62.100 0.003 0.000 1.140 138 T CB -0.055 68.888 68.868 0.126 0.000 0.877 138 T HN 0.186 nan 8.240 nan 0.000 0.457 139 Q N 0.570 120.308 119.800 -0.103 0.000 2.096 139 Q HA 0.203 4.544 4.340 0.001 0.000 0.197 139 Q C 2.321 178.276 176.000 -0.074 0.000 0.964 139 Q CA 0.816 56.554 55.803 -0.108 0.000 0.838 139 Q CB -0.119 28.500 28.738 -0.198 0.000 0.906 139 Q HN 0.495 nan 8.270 nan 0.000 0.444 140 I N -0.497 120.007 120.570 -0.110 0.000 3.081 140 I HA -0.046 4.125 4.170 0.001 0.000 0.274 140 I C 1.323 177.163 176.117 -0.462 0.000 1.178 140 I CA 0.895 62.017 61.300 -0.297 0.000 1.460 140 I CB -0.609 37.122 38.000 -0.448 0.000 1.137 140 I HN 0.232 nan 8.210 nan 0.000 0.443 141 H N 0.623 119.642 119.070 -0.085 0.000 2.542 141 H HA 0.352 4.909 4.556 0.001 0.000 0.283 141 H C 1.384 176.650 175.328 -0.104 0.000 1.059 141 H CA 0.711 56.696 56.048 -0.105 0.000 1.162 141 H CB 0.744 30.420 29.762 -0.143 0.000 1.539 141 H HN 0.381 nan 8.280 nan 0.000 0.543 142 G N 1.785 110.580 108.800 -0.009 0.000 2.155 142 G HA2 -0.304 3.657 3.960 0.001 0.000 0.257 142 G HA3 -0.304 3.657 3.960 0.001 0.000 0.257 142 G C 0.236 175.113 174.900 -0.039 0.000 0.983 142 G CA 0.276 45.369 45.100 -0.012 0.000 0.676 142 G HN 0.343 nan 8.290 nan 0.000 0.528 143 L N -0.227 120.930 121.223 -0.111 0.000 2.540 143 L HA 0.428 4.769 4.340 0.001 0.000 0.276 143 L C 1.412 178.160 176.870 -0.204 0.000 1.212 143 L CA 0.916 55.572 54.840 -0.308 0.000 0.893 143 L CB -0.418 41.313 42.059 -0.545 0.000 1.138 143 L HN 0.664 nan 8.230 nan 0.000 0.491 144 Y N 2.017 122.356 120.300 0.065 0.000 4.897 144 Y HA -0.333 4.218 4.550 0.001 0.000 0.263 144 Y C 1.792 177.738 175.900 0.077 0.000 0.945 144 Y CA 1.386 59.537 58.100 0.085 0.000 1.858 144 Y CB -1.713 36.822 38.460 0.125 0.000 1.296 144 Y HN 0.670 nan 8.280 nan 0.000 0.490 145 R N 0.828 121.431 120.500 0.172 0.000 2.193 145 R HA 0.166 4.506 4.340 0.001 0.000 0.213 145 R C 0.712 177.073 176.300 0.102 0.000 1.055 145 R CA 1.108 57.283 56.100 0.126 0.000 0.995 145 R CB 0.163 30.515 30.300 0.086 0.000 0.893 145 R HN 0.423 nan 8.270 nan 0.000 0.459 146 S N -1.494 114.264 115.700 0.098 0.000 2.651 146 S HA 0.162 4.633 4.470 0.001 0.000 0.279 146 S C 0.641 175.297 174.600 0.094 0.000 1.148 146 S CA -0.671 57.580 58.200 0.084 0.000 0.837 146 S CB 1.752 64.993 63.200 0.069 0.000 1.138 146 S HN 0.067 nan 8.310 nan 0.000 0.478 147 S N 0.053 115.802 115.700 0.082 0.000 2.474 147 S HA -0.132 4.338 4.470 0.001 0.000 0.235 147 S C 1.078 175.732 174.600 0.089 0.000 0.997 147 S CA 1.129 59.379 58.200 0.082 0.000 0.949 147 S CB -0.782 62.456 63.200 0.064 0.000 0.766 147 S HN 0.877 nan 8.310 nan 0.000 0.517 148 D N 0.977 121.437 120.400 0.098 0.000 2.340 148 D HA 0.022 4.662 4.640 0.001 0.000 0.220 148 D C 0.091 176.503 176.300 0.186 0.000 1.039 148 D CA 0.084 54.168 54.000 0.139 0.000 0.866 148 D CB -0.067 40.817 40.800 0.139 0.000 0.913 148 D HN 0.384 nan 8.370 nan 0.000 0.523 149 K N 0.433 120.893 120.400 0.100 0.000 2.827 149 K HA 0.184 4.504 4.320 0.001 0.000 0.186 149 K C -0.131 176.483 176.600 0.024 0.000 1.093 149 K CA -0.131 56.163 56.287 0.012 0.000 0.993 149 K CB 1.250 33.720 32.500 -0.050 0.000 1.199 149 K HN 0.036 nan 8.250 nan 0.000 0.598 150 T N -3.046 111.550 114.554 0.070 0.000 3.144 150 T HA 0.298 4.648 4.350 0.001 0.000 0.290 150 T C 0.619 175.412 174.700 0.156 0.000 0.966 150 T CA -0.256 61.942 62.100 0.163 0.000 0.907 150 T CB 0.905 69.875 68.868 0.170 0.000 1.152 150 T HN 0.371 nan 8.240 nan 0.000 0.532 151 G N -1.234 107.606 108.800 0.066 0.000 2.663 151 G HA2 0.748 4.708 3.960 0.001 0.000 0.299 151 G HA3 0.748 4.708 3.960 0.001 0.000 0.299 151 G C -0.240 174.663 174.900 0.004 0.000 1.372 151 G CA -0.252 44.888 45.100 0.068 0.000 0.781 151 G HN 1.061 nan 8.290 nan 0.000 0.491 152 G N -1.594 107.225 108.800 0.032 0.000 2.250 152 G HA2 0.611 4.572 3.960 0.001 0.000 0.252 152 G HA3 0.611 4.572 3.960 0.001 0.000 0.252 152 G C -0.997 173.939 174.900 0.059 0.000 1.325 152 G CA 0.578 45.674 45.100 -0.007 0.000 1.091 152 G HN 2.401 nan 8.290 nan 0.000 0.476 153 Y N -2.291 117.989 120.300 -0.033 0.000 2.779 153 Y HA 0.755 5.305 4.550 0.001 0.000 0.340 153 Y C -1.225 174.696 175.900 0.035 0.000 1.252 153 Y CA -1.798 56.261 58.100 -0.067 0.000 1.072 153 Y CB 0.562 38.964 38.460 -0.097 0.000 1.343 153 Y HN 1.437 nan 8.280 nan 0.000 0.450 154 W N 1.489 122.869 121.300 0.134 0.000 2.936 154 W HA 0.811 5.472 4.660 0.001 0.000 0.338 154 W C -1.946 174.746 176.519 0.288 0.000 1.121 154 W CA -1.181 56.206 57.345 0.071 0.000 1.209 154 W CB 2.251 31.705 29.460 -0.011 0.000 1.420 154 W HN 0.825 nan 8.180 nan 0.000 0.516 155 K N 3.319 124.144 120.400 0.710 0.000 2.482 155 K HA 0.507 4.828 4.320 0.001 0.000 0.251 155 K C -1.714 175.173 176.600 0.478 0.000 0.936 155 K CA -0.696 55.910 56.287 0.533 0.000 0.791 155 K CB 2.290 34.989 32.500 0.331 0.000 1.213 155 K HN 0.688 nan 8.250 nan 0.000 0.428 156 I N 3.049 123.922 120.570 0.506 0.000 2.354 156 I HA 0.226 4.397 4.170 0.001 0.000 0.292 156 I C -0.355 175.924 176.117 0.270 0.000 0.989 156 I CA -0.623 60.890 61.300 0.355 0.000 1.188 156 I CB 2.138 40.377 38.000 0.398 0.000 1.342 156 I HN 0.485 nan 8.210 nan 0.000 0.457 157 T N 6.820 121.478 114.554 0.174 0.000 2.779 157 T HA 0.484 4.834 4.350 0.001 0.000 0.280 157 T C 0.114 174.876 174.700 0.103 0.000 0.987 157 T CA -0.686 61.480 62.100 0.110 0.000 0.966 157 T CB 1.154 70.066 68.868 0.073 0.000 0.933 157 T HN 0.269 nan 8.240 nan 0.000 0.442 158 M N 2.594 122.248 119.600 0.090 0.000 2.267 158 M HA 0.338 4.819 4.480 0.001 0.000 0.303 158 M C 1.495 177.825 176.300 0.049 0.000 1.164 158 M CA -0.836 54.515 55.300 0.085 0.000 1.060 158 M CB 0.207 32.865 32.600 0.098 0.000 1.455 158 M HN 0.389 nan 8.290 nan 0.000 0.483 159 N N 1.685 120.412 118.700 0.045 0.000 2.205 159 N HA -0.175 4.565 4.740 0.001 0.000 0.186 159 N C 0.778 176.300 175.510 0.020 0.000 1.015 159 N CA 1.461 54.529 53.050 0.031 0.000 0.862 159 N CB -0.316 38.188 38.487 0.029 0.000 0.986 159 N HN 0.613 nan 8.380 nan 0.000 0.429 160 D N -1.275 119.135 120.400 0.017 0.000 2.349 160 D HA 0.084 4.725 4.640 0.001 0.000 0.224 160 D C 1.242 177.538 176.300 -0.006 0.000 1.029 160 D CA 0.760 54.763 54.000 0.005 0.000 0.879 160 D CB -0.310 40.492 40.800 0.003 0.000 0.906 160 D HN 0.252 nan 8.370 nan 0.000 0.528 161 G N 0.223 109.021 108.800 -0.004 0.000 2.195 161 G HA2 -0.292 3.669 3.960 0.001 0.000 0.246 161 G HA3 -0.292 3.669 3.960 0.001 0.000 0.246 161 G C 0.429 175.305 174.900 -0.040 0.000 0.984 161 G CA 0.373 45.464 45.100 -0.015 0.000 0.633 161 G HN 0.822 nan 8.290 nan 0.000 0.525 162 S N 0.386 116.051 115.700 -0.059 0.000 2.579 162 S HA 0.617 5.088 4.470 0.001 0.000 0.275 162 S C 0.317 174.816 174.600 -0.167 0.000 1.345 162 S CA 0.932 59.054 58.200 -0.130 0.000 1.031 162 S CB 1.666 64.772 63.200 -0.157 0.000 0.892 162 S HN 1.754 nan 8.310 nan 0.000 0.529 163 T N -0.841 113.556 114.554 -0.262 0.000 2.901 163 T HA 0.689 5.040 4.350 0.001 0.000 0.293 163 T C -1.541 172.914 174.700 -0.408 0.000 1.084 163 T CA -0.743 61.229 62.100 -0.213 0.000 1.008 163 T CB 0.828 69.645 68.868 -0.085 0.000 1.170 163 T HN 0.641 nan 8.240 nan 0.000 0.509 164 Y N 0.456 120.817 120.300 0.100 0.000 2.457 164 Y HA 0.637 5.188 4.550 0.001 0.000 0.343 164 Y C -0.032 175.919 175.900 0.084 0.000 0.994 164 Y CA -0.786 57.387 58.100 0.121 0.000 1.031 164 Y CB 2.450 41.072 38.460 0.269 0.000 1.246 164 Y HN 1.022 nan 8.280 nan 0.000 0.449 165 Q N 0.836 120.620 119.800 -0.027 0.000 2.482 165 Q HA 0.836 5.177 4.340 0.001 0.000 0.286 165 Q C -1.831 173.753 176.000 -0.692 0.000 1.007 165 Q CA -0.937 54.640 55.803 -0.377 0.000 0.801 165 Q CB 2.639 31.272 28.738 -0.175 0.000 1.455 165 Q HN 0.529 nan 8.270 nan 0.000 0.398 166 S N 0.667 115.734 115.700 -1.054 0.000 2.540 166 S HA 0.294 4.765 4.470 0.001 0.000 0.275 166 S C -1.853 172.496 174.600 -0.419 0.000 1.123 166 S CA -0.633 57.114 58.200 -0.754 0.000 0.907 166 S CB 1.673 64.309 63.200 -0.941 0.000 1.081 166 S HN 0.708 nan 8.310 nan 0.000 0.476 167 D N 3.326 123.618 120.400 -0.180 0.000 2.317 167 D HA 0.217 4.858 4.640 0.001 0.000 0.252 167 D C 1.239 177.555 176.300 0.027 0.000 1.174 167 D CA -0.236 53.739 54.000 -0.041 0.000 0.866 167 D CB 0.815 41.600 40.800 -0.024 0.000 1.127 167 D HN 0.576 nan 8.370 nan 0.000 0.467 168 L N 2.759 124.022 121.223 0.067 0.000 2.376 168 L HA -0.109 4.232 4.340 0.001 0.000 0.219 168 L C 2.114 179.144 176.870 0.266 0.000 1.133 168 L CA 0.691 55.621 54.840 0.151 0.000 0.816 168 L CB -0.377 41.719 42.059 0.062 0.000 0.933 168 L HN 0.384 nan 8.230 nan 0.000 0.449 169 S N -1.333 114.475 115.700 0.179 0.000 2.603 169 S HA 0.080 4.550 4.470 0.001 0.000 0.220 169 S C 0.588 175.265 174.600 0.129 0.000 0.967 169 S CA -0.106 58.202 58.200 0.180 0.000 0.920 169 S CB -0.024 63.247 63.200 0.118 0.000 0.773 169 S HN 0.347 nan 8.310 nan 0.000 0.529 170 K N 0.459 120.933 120.400 0.123 0.000 2.444 170 K HA 0.455 4.776 4.320 0.001 0.000 0.252 170 K C -0.983 175.702 176.600 0.143 0.000 0.993 170 K CA -0.965 55.374 56.287 0.086 0.000 0.847 170 K CB 1.593 34.115 32.500 0.037 0.000 1.340 170 K HN -0.035 nan 8.250 nan 0.000 0.446 171 K N 1.157 121.621 120.400 0.107 0.000 2.258 171 K HA 0.106 4.427 4.320 0.001 0.000 0.264 171 K C -0.515 176.188 176.600 0.171 0.000 1.007 171 K CA -0.352 56.035 56.287 0.167 0.000 0.941 171 K CB 0.344 32.843 32.500 -0.002 0.000 0.966 171 K HN 0.442 nan 8.250 nan 0.000 0.480 172 F N 2.776 122.809 119.950 0.138 0.000 2.629 172 F HA -0.060 4.467 4.527 0.001 0.000 0.377 172 F C -0.031 175.700 175.800 -0.115 0.000 1.101 172 F CA 0.370 58.371 58.000 0.002 0.000 1.301 172 F CB 0.428 39.395 39.000 -0.056 0.000 1.062 172 F HN 0.527 nan 8.300 nan 0.000 0.583 173 E N 6.653 126.284 120.200 -0.949 0.000 1.802 173 E HA -0.030 4.320 4.350 0.001 0.000 0.265 173 E C 0.050 176.317 176.600 -0.556 0.000 1.168 173 E CA 0.007 56.064 56.400 -0.572 0.000 1.033 173 E CB -0.072 29.388 29.700 -0.399 0.000 1.095 173 E HN 0.725 nan 8.360 nan 0.000 0.436 174 Y N 1.707 121.949 120.300 -0.098 0.000 2.224 174 Y HA -0.230 4.321 4.550 0.001 0.000 0.289 174 Y C 1.557 177.544 175.900 0.144 0.000 1.146 174 Y CA 1.453 59.660 58.100 0.179 0.000 1.182 174 Y CB -0.242 38.355 38.460 0.229 0.000 0.983 174 Y HN 0.478 nan 8.280 nan 0.000 0.524 175 N N -1.155 117.678 118.700 0.222 0.000 2.519 175 N HA -0.112 4.629 4.740 0.001 0.000 0.186 175 N C 0.913 176.540 175.510 0.195 0.000 1.062 175 N CA 1.408 54.560 53.050 0.170 0.000 0.910 175 N CB -0.114 38.434 38.487 0.102 0.000 0.958 175 N HN 0.348 nan 8.380 nan 0.000 0.445 176 T N -3.075 111.591 114.554 0.187 0.000 3.231 176 T HA 0.124 4.474 4.350 0.001 0.000 0.292 176 T C -0.049 174.828 174.700 0.294 0.000 1.001 176 T CA -0.566 61.715 62.100 0.301 0.000 0.920 176 T CB 0.061 69.025 68.868 0.160 0.000 1.140 176 T HN 0.052 nan 8.240 nan 0.000 0.525 177 E N 2.249 122.643 120.200 0.323 0.000 2.452 177 E HA 0.094 4.445 4.350 0.001 0.000 0.261 177 E C -0.200 176.654 176.600 0.424 0.000 0.987 177 E CA -0.152 56.495 56.400 0.411 0.000 0.926 177 E CB 0.500 30.594 29.700 0.658 0.000 0.934 177 E HN 0.089 nan 8.360 nan 0.000 0.452 178 K N 4.138 124.713 120.400 0.293 0.000 2.098 178 K HA 0.371 4.692 4.320 0.001 0.000 0.244 178 K C -2.343 174.302 176.600 0.075 0.000 1.014 178 K CA -2.379 54.042 56.287 0.223 0.000 0.917 178 K CB 0.123 32.757 32.500 0.223 0.000 1.072 178 K HN 0.405 nan 8.250 nan 0.000 0.477 179 P HA 0.145 nan 4.420 nan 0.000 0.270 179 P C -2.343 174.792 177.300 -0.274 0.000 1.223 179 P CA -0.932 62.074 63.100 -0.157 0.000 0.785 179 P CB -0.244 31.472 31.700 0.027 0.000 0.923 180 P HA 0.030 nan 4.420 nan 0.000 0.267 180 P C -0.395 176.803 177.300 -0.170 0.000 1.201 180 P CA 0.557 63.489 63.100 -0.281 0.000 0.775 180 P CB 0.122 31.709 31.700 -0.188 0.000 0.854 181 I N -1.554 118.908 120.570 -0.180 0.000 2.910 181 I HA 0.519 4.690 4.170 0.001 0.000 0.310 181 I C -0.344 175.721 176.117 -0.086 0.000 1.043 181 I CA -1.166 60.066 61.300 -0.115 0.000 1.053 181 I CB 1.824 39.737 38.000 -0.146 0.000 1.242 181 I HN 0.016 nan 8.210 nan 0.000 0.452 182 N N 3.980 122.657 118.700 -0.037 0.000 2.401 182 N HA 0.237 4.978 4.740 0.001 0.000 0.255 182 N C 1.137 176.627 175.510 -0.033 0.000 1.110 182 N CA -0.176 52.858 53.050 -0.027 0.000 0.949 182 N CB 1.663 40.150 38.487 -0.000 0.000 1.110 182 N HN 0.797 nan 8.380 nan 0.000 0.490 183 I N -0.522 120.014 120.570 -0.057 0.000 2.614 183 I HA -0.148 4.023 4.170 0.001 0.000 0.258 183 I C 1.002 177.112 176.117 -0.012 0.000 1.189 183 I CA 1.120 62.384 61.300 -0.060 0.000 1.462 183 I CB -0.149 37.781 38.000 -0.116 0.000 1.092 183 I HN 0.176 nan 8.210 nan 0.000 0.442 184 D N 0.988 121.388 120.400 0.000 0.000 2.363 184 D HA -0.127 4.513 4.640 0.001 0.000 0.226 184 D C 1.306 177.620 176.300 0.022 0.000 1.020 184 D CA 0.537 54.547 54.000 0.016 0.000 0.892 184 D CB -0.399 40.411 40.800 0.016 0.000 0.900 184 D HN 0.595 nan 8.370 nan 0.000 0.531 185 E N -0.183 120.031 120.200 0.023 0.000 2.498 185 E HA 0.220 4.570 4.350 0.001 0.000 0.203 185 E C 0.246 176.874 176.600 0.047 0.000 1.013 185 E CA -0.297 56.123 56.400 0.034 0.000 0.927 185 E CB 0.760 30.482 29.700 0.037 0.000 1.012 185 E HN 0.344 nan 8.360 nan 0.000 0.482 186 I N 2.144 122.741 120.570 0.045 0.000 2.396 186 I HA 0.001 4.172 4.170 0.001 0.000 0.289 186 I C 1.418 177.570 176.117 0.059 0.000 1.056 186 I CA 0.153 61.489 61.300 0.060 0.000 1.365 186 I CB 0.970 38.997 38.000 0.046 0.000 1.407 186 I HN -0.018 nan 8.210 nan 0.000 0.509 187 K N 4.208 124.646 120.400 0.063 0.000 2.044 187 K HA 0.025 4.346 4.320 0.001 0.000 0.204 187 K C 0.452 177.087 176.600 0.057 0.000 1.045 187 K CA 1.061 57.380 56.287 0.053 0.000 0.951 187 K CB 0.367 32.895 32.500 0.047 0.000 0.738 187 K HN 0.793 nan 8.250 nan 0.000 0.443 188 T N -1.598 112.996 114.554 0.067 0.000 2.900 188 T HA 0.562 4.913 4.350 0.001 0.000 0.303 188 T C -0.579 174.171 174.700 0.082 0.000 1.142 188 T CA -0.965 61.174 62.100 0.065 0.000 1.007 188 T CB 1.662 70.563 68.868 0.056 0.000 1.156 188 T HN 0.031 nan 8.240 nan 0.000 0.490 189 I N 2.081 122.688 120.570 0.063 0.000 2.478 189 I HA 0.426 4.597 4.170 0.001 0.000 0.287 189 I C -0.378 175.754 176.117 0.024 0.000 1.042 189 I CA -0.798 60.538 61.300 0.060 0.000 1.067 189 I CB 1.954 39.959 38.000 0.010 0.000 1.233 189 I HN 0.860 nan 8.210 nan 0.000 0.431 190 E N 6.006 126.256 120.200 0.082 0.000 2.222 190 E HA 0.856 5.207 4.350 0.001 0.000 0.267 190 E C -1.449 175.152 176.600 0.001 0.000 0.884 190 E CA -1.076 55.342 56.400 0.031 0.000 0.764 190 E CB 2.855 32.612 29.700 0.094 0.000 1.169 190 E HN 0.567 nan 8.360 nan 0.000 0.413 191 A N 3.224 125.951 122.820 -0.155 0.000 2.374 191 A HA 0.484 4.805 4.320 0.001 0.000 0.305 191 A C -0.974 176.380 177.584 -0.384 0.000 1.053 191 A CA -0.751 51.132 52.037 -0.257 0.000 0.726 191 A CB 1.356 20.214 19.000 -0.237 0.000 1.229 191 A HN 0.698 nan 8.150 nan 0.000 0.431 192 E N 2.005 121.856 120.200 -0.582 0.000 2.224 192 E HA 0.446 4.797 4.350 0.001 0.000 0.265 192 E C -1.285 175.084 176.600 -0.384 0.000 0.878 192 E CA -0.383 55.734 56.400 -0.472 0.000 0.759 192 E CB 2.208 31.613 29.700 -0.491 0.000 1.164 192 E HN 0.631 nan 8.360 nan 0.000 0.414 193 I N 3.372 123.762 120.570 -0.300 0.000 2.312 193 I HA 0.211 4.382 4.170 0.001 0.000 0.290 193 I C 0.247 176.235 176.117 -0.216 0.000 1.008 193 I CA -0.721 60.419 61.300 -0.266 0.000 1.226 193 I CB 0.670 38.482 38.000 -0.313 0.000 1.371 193 I HN 0.369 nan 8.210 nan 0.000 0.468 194 N N 0.000 118.642 118.700 -0.096 0.000 1.763 194 N HA 0.000 4.741 4.740 0.001 0.000 0.220 194 N CA 0.000 53.066 53.050 0.027 0.000 0.885 194 N CB 0.000 38.521 38.487 0.057 0.000 1.341 194 N HN 0.000 nan 8.380 nan 0.000 0.667