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 1s1i_1_C DATA FIRST_RESID 7 DATA SEQUENCE APRHGHLGFL PRKRAASIRA RVKAFPKDDR SKPVALTSFL GYKAGMTTIV DATA SEQUENCE RDLDRPGSKF HKREVVEAVT VVDTPPVVVV GVVGYVETPR GLRSLTTVWA DATA SEQUENCE EHLSDEVKRR FYKNWYKSKK KAFTKYSAKY AQDGAGIERE LARIKKYASV DATA SEQUENCE VRVLVHTQIR KTPLAQKKAH LAEIQLNGGS ISEKVDWARE HFEKTVAVDS DATA SEQUENCE VFEQNEMIDA IAVTKGHGFE GVTHRWGTKK LPRKTHRGLR KVACIGAWHP DATA SEQUENCE AHVMWSVARA GQRGYHSRTS INHKIYRVGK GDDEANGATS FDRTKKTITP DATA SEQUENCE MGGFVHYGEI KNDFIMVKGC IPGNRKRIVT LRKSLYTNTS RKALEEVSLK DATA SEQUENCE WIDTASKFG 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.548 177.584 -0.061 0.000 1.274 7 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 7 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 8 P HA 0.602 nan 4.420 nan 0.000 0.276 8 P C -0.427 176.785 177.300 -0.146 0.000 1.252 8 P CA -0.586 62.469 63.100 -0.076 0.000 0.802 8 P CB 0.313 31.987 31.700 -0.043 0.000 1.035 9 R N 0.938 121.394 120.500 -0.073 0.000 2.643 9 R HA 0.143 4.484 4.340 0.001 0.000 0.270 9 R C -0.199 176.071 176.300 -0.051 0.000 1.061 9 R CA 0.372 56.435 56.100 -0.061 0.000 1.107 9 R CB -0.422 29.886 30.300 0.013 0.000 0.999 9 R HN 0.484 nan 8.270 nan 0.000 0.460 10 H N 0.439 119.590 119.070 0.136 0.000 2.582 10 H HA 0.324 4.881 4.556 0.001 0.000 0.345 10 H C 1.009 176.532 175.328 0.325 0.000 1.104 10 H CA 1.025 57.243 56.048 0.285 0.000 1.390 10 H CB 0.812 30.895 29.762 0.535 0.000 1.461 10 H HN 0.896 nan 8.280 nan 0.000 0.551 11 G N 2.002 111.111 108.800 0.513 0.000 2.804 11 G HA2 -0.194 3.767 3.960 0.001 0.000 0.230 11 G HA3 -0.194 3.767 3.960 0.001 0.000 0.230 11 G C -0.727 174.392 174.900 0.365 0.000 1.386 11 G CA 0.004 45.397 45.100 0.490 0.000 0.875 11 G HN 1.096 nan 8.290 nan 0.000 0.557 12 H N -1.747 117.460 119.070 0.229 0.000 2.865 12 H HA 0.644 5.201 4.556 0.001 0.000 0.362 12 H C -0.001 175.240 175.328 -0.145 0.000 1.114 12 H CA -1.102 54.989 56.048 0.072 0.000 1.208 12 H CB 0.786 30.608 29.762 0.099 0.000 1.727 12 H HN 0.621 nan 8.280 nan 0.000 0.534 13 L N 1.549 122.700 121.223 -0.121 0.000 2.476 13 L HA 0.358 4.699 4.340 0.001 0.000 0.264 13 L C 1.280 177.975 176.870 -0.291 0.000 1.224 13 L CA 1.232 55.898 54.840 -0.290 0.000 0.821 13 L CB 0.608 42.590 42.059 -0.128 0.000 1.101 13 L HN 1.096 nan 8.230 nan 0.000 0.488 14 G N 0.939 109.500 108.800 -0.398 0.000 1.924 14 G HA2 -0.104 3.856 3.960 0.001 0.000 0.077 14 G HA3 -0.104 3.856 3.960 0.001 0.000 0.077 14 G C -0.474 174.291 174.900 -0.225 0.000 1.448 14 G CA -0.292 44.700 45.100 -0.181 0.000 1.087 14 G HN 0.511 nan 8.290 nan 0.000 0.304 15 F N 1.910 121.899 119.950 0.064 0.000 2.578 15 F HA 0.769 5.297 4.527 0.001 0.000 0.376 15 F C -0.235 175.578 175.800 0.022 0.000 1.085 15 F CA -0.680 57.345 58.000 0.041 0.000 1.260 15 F CB 0.356 39.381 39.000 0.042 0.000 1.095 15 F HN 0.286 nan 8.300 nan 0.000 0.573 16 L N 3.990 125.257 121.223 0.072 0.000 2.479 16 L HA 0.444 4.785 4.340 0.001 0.000 0.255 16 L C -1.517 175.398 176.870 0.074 0.000 1.026 16 L CA -1.562 53.299 54.840 0.035 0.000 0.842 16 L CB 1.910 43.941 42.059 -0.048 0.000 1.444 16 L HN 0.305 nan 8.230 nan 0.000 0.409 17 P HA -0.002 nan 4.420 nan 0.000 0.217 17 P C -0.568 176.821 177.300 0.148 0.000 1.151 17 P CA 0.569 63.700 63.100 0.051 0.000 0.828 17 P CB 0.393 32.104 31.700 0.018 0.000 0.788 18 R N -0.832 119.782 120.500 0.190 0.000 2.024 18 R HA 0.039 4.379 4.340 0.001 0.000 0.365 18 R C -0.047 176.325 176.300 0.120 0.000 1.021 18 R CA 0.077 56.345 56.100 0.279 0.000 0.550 18 R CB -1.787 28.754 30.300 0.401 0.000 1.941 18 R HN 0.267 nan 8.270 nan 0.000 0.450 19 K N 1.231 121.633 120.400 0.004 0.000 2.580 19 K HA 0.542 4.862 4.320 0.001 0.000 0.287 19 K C 1.011 177.283 176.600 -0.547 0.000 1.005 19 K CA -0.688 55.510 56.287 -0.148 0.000 1.200 19 K CB 0.529 32.989 32.500 -0.066 0.000 1.568 19 K HN 0.065 nan 8.250 nan 0.000 0.685 20 R N -0.106 120.109 120.500 -0.474 0.000 2.601 20 R HA 0.586 4.927 4.340 0.001 0.000 0.220 20 R C -0.458 175.733 176.300 -0.181 0.000 1.329 20 R CA -0.894 54.813 56.100 -0.655 0.000 1.043 20 R CB -0.537 29.605 30.300 -0.263 0.000 1.807 20 R HN 0.664 nan 8.270 nan 0.000 0.537 21 A N -0.137 122.738 122.820 0.093 0.000 2.330 21 A HA 0.730 5.051 4.320 0.001 0.000 0.313 21 A C -0.692 176.931 177.584 0.065 0.000 1.124 21 A CA -0.557 51.585 52.037 0.174 0.000 0.774 21 A CB 1.213 20.358 19.000 0.242 0.000 1.198 21 A HN 0.644 nan 8.150 nan 0.000 0.465 22 A N 2.119 124.963 122.820 0.039 0.000 2.440 22 A HA 0.655 4.975 4.320 0.001 0.000 0.251 22 A C 0.650 178.243 177.584 0.015 0.000 1.089 22 A CA 0.632 52.678 52.037 0.016 0.000 0.779 22 A CB -0.569 18.437 19.000 0.009 0.000 1.022 22 A HN 2.271 nan 8.150 nan 0.000 0.492 23 S N -0.626 115.073 115.700 -0.001 0.000 3.282 23 S HA -0.188 4.283 4.470 0.001 0.000 0.856 23 S C -0.095 174.492 174.600 -0.022 0.000 1.110 23 S CA 0.394 58.584 58.200 -0.016 0.000 1.106 23 S CB -0.538 62.658 63.200 -0.007 0.000 0.770 23 S HN 1.757 nan 8.310 nan 0.000 0.262 24 I N 2.751 123.281 120.570 -0.067 0.000 3.626 24 I HA 0.338 4.508 4.170 0.001 0.000 0.345 24 I C 0.200 176.258 176.117 -0.099 0.000 1.502 24 I CA 0.326 61.580 61.300 -0.077 0.000 1.135 24 I CB -0.430 37.503 38.000 -0.113 0.000 1.456 24 I HN 0.458 nan 8.210 nan 0.000 0.460 25 R N 1.475 121.945 120.500 -0.050 0.000 2.628 25 R HA 0.770 5.110 4.340 0.001 0.000 0.288 25 R C -0.461 175.832 176.300 -0.011 0.000 0.980 25 R CA -0.771 55.325 56.100 -0.006 0.000 0.891 25 R CB 1.839 32.169 30.300 0.049 0.000 1.188 25 R HN 0.242 nan 8.270 nan 0.000 0.450 26 A N 2.665 125.467 122.820 -0.030 0.000 2.371 26 A HA 0.427 4.748 4.320 0.001 0.000 0.257 26 A C -0.303 177.263 177.584 -0.030 0.000 1.089 26 A CA -0.433 51.581 52.037 -0.038 0.000 0.794 26 A CB 0.358 19.316 19.000 -0.069 0.000 1.029 26 A HN 0.666 nan 8.150 nan 0.000 0.488 27 R N 1.749 122.229 120.500 -0.032 0.000 2.412 27 R HA 0.415 4.755 4.340 0.001 0.000 0.304 27 R C -0.893 175.359 176.300 -0.080 0.000 1.066 27 R CA -0.811 55.271 56.100 -0.030 0.000 0.923 27 R CB -0.931 29.367 30.300 -0.002 0.000 1.156 27 R HN 0.862 nan 8.270 nan 0.000 0.513 28 V N 1.247 121.065 119.914 -0.159 0.000 2.529 28 V HA 0.184 4.305 4.120 0.001 0.000 0.292 28 V C 0.640 176.535 176.094 -0.331 0.000 1.028 28 V CA -0.395 61.724 62.300 -0.301 0.000 1.074 28 V CB 0.532 32.039 31.823 -0.526 0.000 0.958 28 V HN 0.541 nan 8.190 nan 0.000 0.481 29 K N 4.019 124.276 120.400 -0.237 0.000 2.057 29 K HA 0.319 4.640 4.320 0.001 0.000 0.206 29 K C 0.891 177.363 176.600 -0.213 0.000 1.050 29 K CA 1.641 57.834 56.287 -0.156 0.000 0.935 29 K CB -0.280 32.163 32.500 -0.096 0.000 0.715 29 K HN 1.061 nan 8.250 nan 0.000 0.439 30 A N -0.378 122.212 122.820 -0.383 0.000 2.423 30 A HA 0.746 5.066 4.320 0.001 0.000 0.304 30 A C -1.175 176.005 177.584 -0.673 0.000 1.104 30 A CA -0.685 51.129 52.037 -0.372 0.000 0.757 30 A CB 0.850 19.609 19.000 -0.401 0.000 1.313 30 A HN 0.044 nan 8.150 nan 0.000 0.423 31 F N 0.310 120.099 119.950 -0.268 0.000 2.593 31 F HA 0.619 5.146 4.527 0.001 0.000 0.320 31 F C -1.993 173.685 175.800 -0.203 0.000 1.060 31 F CA -2.158 55.738 58.000 -0.174 0.000 0.940 31 F CB 1.712 40.665 39.000 -0.079 0.000 1.268 31 F HN 0.350 nan 8.300 nan 0.000 0.475 32 P HA 0.035 nan 4.420 nan 0.000 0.270 32 P C -1.023 176.462 177.300 0.307 0.000 1.223 32 P CA -0.301 63.026 63.100 0.378 0.000 0.785 32 P CB 0.954 32.818 31.700 0.273 0.000 0.923 33 K N 2.231 122.848 120.400 0.363 0.000 2.182 33 K HA 0.358 4.678 4.320 0.001 0.000 0.262 33 K C -0.844 175.828 176.600 0.119 0.000 0.957 33 K CA -0.394 56.017 56.287 0.207 0.000 0.842 33 K CB 0.919 33.546 32.500 0.212 0.000 1.099 33 K HN 0.599 nan 8.250 nan 0.000 0.438 34 D N 0.880 121.320 120.400 0.067 0.000 2.581 34 D HA 0.498 5.139 4.640 0.001 0.000 0.232 34 D C -0.946 175.359 176.300 0.009 0.000 1.143 34 D CA -0.510 53.509 54.000 0.031 0.000 0.881 34 D CB 1.313 42.121 40.800 0.014 0.000 1.500 34 D HN 0.232 nan 8.370 nan 0.000 0.458 35 D N -0.497 119.899 120.400 -0.006 0.000 2.477 35 D HA 0.438 5.079 4.640 0.001 0.000 0.234 35 D C -0.309 175.972 176.300 -0.031 0.000 1.048 35 D CA -0.544 53.448 54.000 -0.013 0.000 0.959 35 D CB 1.570 42.366 40.800 -0.006 0.000 1.408 35 D HN 0.437 nan 8.370 nan 0.000 0.496 36 R N -0.291 120.187 120.500 -0.036 0.000 3.264 36 R HA -0.130 4.211 4.340 0.001 0.000 0.251 36 R C -0.499 175.748 176.300 -0.088 0.000 0.971 36 R CA 0.546 56.616 56.100 -0.050 0.000 0.658 36 R CB -2.043 28.235 30.300 -0.036 0.000 1.095 36 R HN 0.476 nan 8.270 nan 0.000 0.443 37 S N -2.470 113.153 115.700 -0.128 0.000 2.627 37 S HA 0.649 5.120 4.470 0.001 0.000 0.283 37 S C 0.737 175.121 174.600 -0.359 0.000 1.127 37 S CA -1.309 56.777 58.200 -0.190 0.000 0.863 37 S CB 2.311 65.433 63.200 -0.129 0.000 1.121 37 S HN -0.073 nan 8.310 nan 0.000 0.479 38 K N 0.648 120.750 120.400 -0.497 0.000 1.967 38 K HA 0.187 4.507 4.320 0.001 0.000 0.212 38 K C -1.635 174.322 176.600 -1.072 0.000 1.044 38 K CA 0.938 56.618 56.287 -1.013 0.000 0.942 38 K CB -1.785 30.241 32.500 -0.789 0.000 0.726 38 K HN 0.555 nan 8.250 nan 0.000 0.440 39 P HA 0.050 nan 4.420 nan 0.000 0.279 39 P C 1.207 178.413 177.300 -0.156 0.000 1.276 39 P CA -0.046 62.923 63.100 -0.219 0.000 0.801 39 P CB 1.013 32.668 31.700 -0.076 0.000 1.127 40 V N 0.462 120.306 119.914 -0.117 0.000 2.453 40 V HA -0.119 4.001 4.120 0.001 0.000 0.247 40 V C 1.720 177.768 176.094 -0.075 0.000 1.048 40 V CA 2.963 65.196 62.300 -0.110 0.000 1.049 40 V CB -1.475 30.320 31.823 -0.047 0.000 0.672 40 V HN 0.906 nan 8.190 nan 0.000 0.457 41 A N -0.680 122.136 122.820 -0.006 0.000 1.282 41 A HA -0.274 4.047 4.320 0.001 0.000 0.222 41 A C 0.610 178.231 177.584 0.063 0.000 0.460 41 A CA 1.562 53.621 52.037 0.037 0.000 1.096 41 A CB -1.917 17.116 19.000 0.054 0.000 1.470 41 A HN 0.700 nan 8.150 nan 0.000 0.723 42 L N 1.653 122.921 121.223 0.075 0.000 2.437 42 L HA 0.338 4.679 4.340 0.001 0.000 0.243 42 L C 1.593 178.554 176.870 0.151 0.000 1.346 42 L CA 1.175 56.114 54.840 0.164 0.000 1.233 42 L CB -0.582 41.663 42.059 0.310 0.000 1.436 42 L HN 0.505 nan 8.230 nan 0.000 0.416 43 T N -1.719 112.918 114.554 0.139 0.000 2.803 43 T HA -0.080 4.271 4.350 0.001 0.000 0.269 43 T C 0.984 175.782 174.700 0.162 0.000 1.052 43 T CA 1.228 63.413 62.100 0.142 0.000 1.136 43 T CB 0.057 69.041 68.868 0.194 0.000 0.864 43 T HN 0.473 nan 8.240 nan 0.000 0.467 44 S N 0.341 116.151 115.700 0.184 0.000 2.501 44 S HA 0.696 5.166 4.470 0.001 0.000 0.301 44 S C -1.107 173.619 174.600 0.210 0.000 1.096 44 S CA -0.686 57.606 58.200 0.153 0.000 1.063 44 S CB 1.552 64.804 63.200 0.087 0.000 1.042 44 S HN 0.332 nan 8.310 nan 0.000 0.494 45 F N 3.038 122.998 119.950 0.016 0.000 2.630 45 F HA 0.691 5.218 4.527 0.001 0.000 0.325 45 F C -1.689 174.108 175.800 -0.005 0.000 1.184 45 F CA -0.640 57.361 58.000 0.001 0.000 1.011 45 F CB 0.945 39.946 39.000 0.001 0.000 1.268 45 F HN 0.489 nan 8.300 nan 0.000 0.480 46 L N 4.268 125.263 121.223 -0.380 0.000 2.622 46 L HA 0.965 5.305 4.340 0.001 0.000 0.258 46 L C -0.960 175.810 176.870 -0.167 0.000 0.996 46 L CA -0.226 54.540 54.840 -0.123 0.000 0.858 46 L CB 2.293 44.331 42.059 -0.034 0.000 1.449 46 L HN 0.702 nan 8.230 nan 0.000 0.411 47 G N 0.113 108.925 108.800 0.021 0.000 2.818 47 G HA2 0.631 4.592 3.960 0.001 0.000 0.286 47 G HA3 0.631 4.592 3.960 0.001 0.000 0.286 47 G C -2.374 172.685 174.900 0.265 0.000 1.364 47 G CA -0.355 44.774 45.100 0.048 0.000 0.938 47 G HN 0.548 nan 8.290 nan 0.000 0.490 48 Y N 0.070 120.346 120.300 -0.041 0.000 2.571 48 Y HA 0.499 5.049 4.550 0.001 0.000 0.341 48 Y C 0.076 175.980 175.900 0.006 0.000 1.076 48 Y CA -1.135 56.956 58.100 -0.016 0.000 1.029 48 Y CB 1.850 40.299 38.460 -0.018 0.000 1.308 48 Y HN 0.968 nan 8.280 nan 0.000 0.461 49 K N 2.320 121.604 120.400 -1.860 0.000 2.510 49 K HA 0.222 4.543 4.320 0.001 0.000 0.255 49 K C -1.473 174.888 176.600 -0.398 0.000 1.054 49 K CA 1.439 57.026 56.287 -1.167 0.000 1.102 49 K CB -0.369 31.472 32.500 -1.099 0.000 0.733 49 K HN 0.937 nan 8.250 nan 0.000 0.438 50 A N 2.445 125.199 122.820 -0.109 0.000 2.532 50 A HA 0.781 5.101 4.320 0.001 0.000 0.290 50 A C 0.070 177.746 177.584 0.154 0.000 1.143 50 A CA -0.673 51.449 52.037 0.142 0.000 0.728 50 A CB 1.415 20.517 19.000 0.169 0.000 1.317 50 A HN 1.077 nan 8.150 nan 0.000 0.414 51 G N -0.969 108.036 108.800 0.340 0.000 2.557 51 G HA2 0.581 4.542 3.960 0.001 0.000 0.292 51 G HA3 0.581 4.542 3.960 0.001 0.000 0.292 51 G C -0.550 174.299 174.900 -0.085 0.000 1.237 51 G CA -0.217 45.040 45.100 0.262 0.000 0.978 51 G HN 0.850 nan 8.290 nan 0.000 0.498 52 M N -1.008 118.481 119.600 -0.184 0.000 2.618 52 M HA 0.472 4.952 4.480 0.001 0.000 0.281 52 M C 0.678 176.792 176.300 -0.311 0.000 1.267 52 M CA -0.566 54.555 55.300 -0.298 0.000 0.845 52 M CB 1.806 34.318 32.600 -0.147 0.000 1.732 52 M HN 0.804 nan 8.290 nan 0.000 0.461 53 T N -1.504 112.868 114.554 -0.304 0.000 3.753 53 T HA 0.722 5.073 4.350 0.001 0.000 0.299 53 T C 0.134 174.761 174.700 -0.122 0.000 1.202 53 T CA 0.035 62.005 62.100 -0.217 0.000 0.945 53 T CB 0.352 69.091 68.868 -0.215 0.000 2.279 53 T HN 0.748 nan 8.240 nan 0.000 0.509 54 T N -0.896 113.603 114.554 -0.092 0.000 2.841 54 T HA 0.681 5.031 4.350 0.001 0.000 0.296 54 T C -1.767 172.899 174.700 -0.056 0.000 1.166 54 T CA -0.888 61.175 62.100 -0.061 0.000 1.007 54 T CB 1.434 70.275 68.868 -0.044 0.000 1.253 54 T HN 0.685 nan 8.240 nan 0.000 0.511 55 I N 1.399 121.932 120.570 -0.061 0.000 2.934 55 I HA 0.741 4.912 4.170 0.001 0.000 0.306 55 I C -1.309 174.753 176.117 -0.091 0.000 1.110 55 I CA -0.992 60.270 61.300 -0.064 0.000 1.019 55 I CB 2.213 40.150 38.000 -0.104 0.000 1.227 55 I HN 0.412 nan 8.210 nan 0.000 0.434 56 V N 5.940 125.805 119.914 -0.082 0.000 2.427 56 V HA 0.566 4.686 4.120 0.001 0.000 0.286 56 V C -0.253 175.715 176.094 -0.209 0.000 1.034 56 V CA -0.412 61.783 62.300 -0.176 0.000 0.893 56 V CB 1.434 33.087 31.823 -0.282 0.000 0.982 56 V HN 0.675 nan 8.190 nan 0.000 0.452 57 R N 2.488 122.836 120.500 -0.253 0.000 2.750 57 R HA 0.448 4.788 4.340 0.001 0.000 0.281 57 R C -1.139 175.016 176.300 -0.241 0.000 0.972 57 R CA -0.935 54.999 56.100 -0.276 0.000 0.912 57 R CB 2.010 32.054 30.300 -0.425 0.000 1.187 57 R HN 0.858 nan 8.270 nan 0.000 0.464 58 D N 2.804 123.076 120.400 -0.213 0.000 2.341 58 D HA 0.062 4.703 4.640 0.001 0.000 0.245 58 D C 0.059 176.241 176.300 -0.196 0.000 1.106 58 D CA -0.198 53.677 54.000 -0.208 0.000 0.905 58 D CB 0.946 41.611 40.800 -0.225 0.000 1.202 58 D HN 0.253 nan 8.370 nan 0.000 0.426 59 L N 1.400 122.524 121.223 -0.164 0.000 2.452 59 L HA 0.056 4.397 4.340 0.001 0.000 0.267 59 L C 1.320 178.126 176.870 -0.107 0.000 1.188 59 L CA -0.373 54.409 54.840 -0.098 0.000 0.821 59 L CB 0.427 42.492 42.059 0.011 0.000 1.102 59 L HN 0.395 nan 8.230 nan 0.000 0.470 60 D N 1.405 121.790 120.400 -0.024 0.000 2.045 60 D HA 0.041 4.682 4.640 0.001 0.000 0.280 60 D C 0.426 176.765 176.300 0.065 0.000 1.117 60 D CA 0.082 54.091 54.000 0.014 0.000 1.001 60 D CB 0.288 41.123 40.800 0.058 0.000 1.159 60 D HN 0.444 nan 8.370 nan 0.000 0.477 61 R N 1.037 121.586 120.500 0.082 0.000 2.471 61 R HA 0.472 4.812 4.340 0.001 0.000 0.292 61 R C -2.388 173.961 176.300 0.081 0.000 1.192 61 R CA -1.234 54.930 56.100 0.106 0.000 1.257 61 R CB 0.509 30.858 30.300 0.081 0.000 1.130 61 R HN 0.137 nan 8.270 nan 0.000 0.558 62 P HA 0.289 nan 4.420 nan 0.000 0.285 62 P C 0.424 177.761 177.300 0.063 0.000 1.285 62 P CA -0.663 62.480 63.100 0.072 0.000 0.854 62 P CB 1.418 33.169 31.700 0.085 0.000 1.180 63 G N 0.064 108.891 108.800 0.045 0.000 2.422 63 G HA2 -0.090 3.870 3.960 0.001 0.000 0.218 63 G HA3 -0.090 3.870 3.960 0.001 0.000 0.218 63 G C 0.625 175.548 174.900 0.039 0.000 1.140 63 G CA 0.279 45.398 45.100 0.032 0.000 0.775 63 G HN 0.546 nan 8.290 nan 0.000 0.545 64 S N -0.436 115.302 115.700 0.063 0.000 2.569 64 S HA 0.104 4.575 4.470 0.001 0.000 0.274 64 S C 1.441 176.089 174.600 0.081 0.000 1.353 64 S CA -0.115 58.135 58.200 0.083 0.000 1.023 64 S CB 1.534 64.819 63.200 0.140 0.000 0.876 64 S HN 0.436 nan 8.310 nan 0.000 0.540 65 K N 0.909 121.335 120.400 0.044 0.000 2.057 65 K HA -0.037 4.284 4.320 0.001 0.000 0.207 65 K C -0.189 176.399 176.600 -0.020 0.000 1.049 65 K CA 0.942 57.208 56.287 -0.035 0.000 0.931 65 K CB -0.183 32.236 32.500 -0.135 0.000 0.714 65 K HN 0.517 nan 8.250 nan 0.000 0.440 66 F N 1.767 121.733 119.950 0.027 0.000 2.546 66 F HA -0.085 4.442 4.527 0.001 0.000 0.388 66 F C 0.886 176.729 175.800 0.070 0.000 1.051 66 F CA 0.878 58.894 58.000 0.026 0.000 1.130 66 F CB 0.248 39.245 39.000 -0.004 0.000 1.044 66 F HN 0.240 nan 8.300 nan 0.000 0.553 67 H N 4.490 123.619 119.070 0.099 0.000 2.825 67 H HA 0.350 4.907 4.556 0.001 0.000 0.226 67 H C -0.761 174.586 175.328 0.032 0.000 1.414 67 H CA -0.221 55.859 56.048 0.053 0.000 1.198 67 H CB 0.071 29.840 29.762 0.011 0.000 2.013 67 H HN 0.671 nan 8.280 nan 0.000 0.530 68 K N 0.145 120.563 120.400 0.031 0.000 2.305 68 K HA 0.304 4.625 4.320 0.001 0.000 0.268 68 K C -0.365 176.207 176.600 -0.047 0.000 1.034 68 K CA -1.133 55.144 56.287 -0.017 0.000 0.879 68 K CB 2.012 34.529 32.500 0.028 0.000 1.506 68 K HN 0.032 nan 8.250 nan 0.000 0.425 69 R N 1.977 122.422 120.500 -0.091 0.000 2.570 69 R HA 0.070 4.411 4.340 0.001 0.000 0.277 69 R C -1.003 175.226 176.300 -0.119 0.000 1.039 69 R CA 0.877 56.878 56.100 -0.166 0.000 1.065 69 R CB 0.549 30.692 30.300 -0.262 0.000 0.964 69 R HN 0.659 nan 8.270 nan 0.000 0.428 70 E N 2.503 122.599 120.200 -0.173 0.000 2.363 70 E HA 0.189 4.540 4.350 0.001 0.000 0.281 70 E C -1.959 174.524 176.600 -0.196 0.000 0.953 70 E CA -0.621 55.675 56.400 -0.174 0.000 0.778 70 E CB 1.839 31.409 29.700 -0.218 0.000 1.220 70 E HN 0.337 nan 8.360 nan 0.000 0.431 71 V N 4.051 123.865 119.914 -0.167 0.000 2.509 71 V HA 0.728 4.848 4.120 0.001 0.000 0.284 71 V C -0.770 175.244 176.094 -0.134 0.000 1.047 71 V CA -0.133 62.081 62.300 -0.144 0.000 0.952 71 V CB 1.229 32.991 31.823 -0.101 0.000 0.988 71 V HN 0.546 nan 8.190 nan 0.000 0.469 72 V N 5.043 124.878 119.914 -0.130 0.000 3.001 72 V HA 0.451 4.572 4.120 0.001 0.000 0.314 72 V C -0.246 175.821 176.094 -0.046 0.000 1.099 72 V CA -0.948 61.303 62.300 -0.082 0.000 0.989 72 V CB 2.219 33.989 31.823 -0.087 0.000 1.040 72 V HN 0.907 nan 8.190 nan 0.000 0.434 73 E N 2.261 122.460 120.200 -0.001 0.000 2.081 73 E HA 0.349 4.699 4.350 0.001 0.000 0.270 73 E C 0.153 176.766 176.600 0.022 0.000 1.180 73 E CA -0.137 56.263 56.400 -0.001 0.000 0.926 73 E CB 0.767 30.473 29.700 0.010 0.000 1.035 73 E HN 0.770 nan 8.360 nan 0.000 0.418 74 A N 3.604 126.414 122.820 -0.017 0.000 2.524 74 A HA 0.178 4.499 4.320 0.001 0.000 0.250 74 A C 0.076 177.654 177.584 -0.010 0.000 1.078 74 A CA -0.107 51.927 52.037 -0.004 0.000 0.761 74 A CB 0.481 19.447 19.000 -0.057 0.000 1.012 74 A HN 0.474 nan 8.150 nan 0.000 0.500 75 V N 2.202 122.131 119.914 0.025 0.000 3.528 75 V HA 0.541 4.661 4.120 0.001 0.000 0.301 75 V C 0.784 176.869 176.094 -0.014 0.000 1.332 75 V CA 0.303 62.604 62.300 0.001 0.000 1.004 75 V CB 1.895 33.740 31.823 0.037 0.000 1.222 75 V HN 1.303 nan 8.190 nan 0.000 0.478 76 T N 1.756 116.309 114.554 -0.001 0.000 2.393 76 T HA -0.005 4.345 4.350 0.001 0.000 0.225 76 T C -0.135 174.561 174.700 -0.007 0.000 1.123 76 T CA 0.455 62.552 62.100 -0.005 0.000 1.701 76 T CB -1.532 67.354 68.868 0.030 0.000 1.100 76 T HN 1.392 nan 8.240 nan 0.000 0.472 77 V N 2.252 122.147 119.914 -0.031 0.000 2.508 77 V HA 0.618 4.738 4.120 0.001 0.000 0.281 77 V C 0.351 176.474 176.094 0.049 0.000 1.041 77 V CA -0.994 61.310 62.300 0.007 0.000 1.016 77 V CB 0.734 32.527 31.823 -0.050 0.000 0.984 77 V HN 0.677 nan 8.190 nan 0.000 0.478 78 V N 3.605 123.560 119.914 0.069 0.000 2.732 78 V HA 0.422 4.543 4.120 0.001 0.000 0.310 78 V C -0.205 175.947 176.094 0.095 0.000 1.053 78 V CA -0.393 61.903 62.300 -0.007 0.000 0.957 78 V CB 1.850 33.690 31.823 0.028 0.000 1.018 78 V HN 1.068 nan 8.190 nan 0.000 0.452 79 D N 2.973 123.388 120.400 0.024 0.000 2.396 79 D HA 0.522 5.163 4.640 0.001 0.000 0.225 79 D C -0.241 176.067 176.300 0.013 0.000 1.121 79 D CA 0.092 54.096 54.000 0.006 0.000 0.853 79 D CB 0.849 41.621 40.800 -0.047 0.000 1.043 79 D HN 0.821 nan 8.370 nan 0.000 0.500 80 T N 1.830 116.405 114.554 0.035 0.000 2.889 80 T HA 0.707 5.057 4.350 0.001 0.000 0.315 80 T C -3.061 171.667 174.700 0.046 0.000 1.291 80 T CA -1.275 60.867 62.100 0.071 0.000 1.028 80 T CB 3.016 71.980 68.868 0.160 0.000 1.235 80 T HN 0.150 nan 8.240 nan 0.000 0.491 81 P HA 0.623 nan 4.420 nan 0.000 0.290 81 P C -2.879 174.440 177.300 0.031 0.000 1.258 81 P CA -0.386 62.790 63.100 0.127 0.000 0.767 81 P CB -0.101 31.870 31.700 0.451 0.000 1.966 82 P HA 0.320 nan 4.420 nan 0.000 0.280 82 P C -0.611 176.778 177.300 0.148 0.000 1.272 82 P CA -0.324 62.840 63.100 0.107 0.000 0.819 82 P CB 0.935 32.647 31.700 0.020 0.000 1.122 83 V N -0.052 120.067 119.914 0.342 0.000 3.007 83 V HA 0.456 4.577 4.120 0.001 0.000 0.311 83 V C 0.099 176.250 176.094 0.094 0.000 1.120 83 V CA -0.914 61.417 62.300 0.051 0.000 0.980 83 V CB 2.313 33.939 31.823 -0.330 0.000 1.033 83 V HN 0.498 nan 8.190 nan 0.000 0.429 84 V N 1.179 121.076 119.914 -0.029 0.000 2.628 84 V HA 0.871 4.992 4.120 0.001 0.000 0.306 84 V C -0.337 175.779 176.094 0.036 0.000 1.045 84 V CA -0.814 61.504 62.300 0.030 0.000 0.905 84 V CB 1.774 33.621 31.823 0.039 0.000 0.997 84 V HN 0.963 nan 8.190 nan 0.000 0.436 85 V N 2.980 122.873 119.914 -0.035 0.000 2.333 85 V HA 0.763 4.884 4.120 0.001 0.000 0.274 85 V C 0.127 176.038 176.094 -0.304 0.000 1.028 85 V CA -0.349 61.898 62.300 -0.089 0.000 0.851 85 V CB 0.784 32.577 31.823 -0.050 0.000 1.000 85 V HN 1.404 nan 8.190 nan 0.000 0.456 86 V N 2.181 121.949 119.914 -0.244 0.000 2.293 86 V HA 1.000 5.121 4.120 0.001 0.000 0.275 86 V C 0.503 176.430 176.094 -0.278 0.000 1.021 86 V CA 0.015 62.068 62.300 -0.411 0.000 0.815 86 V CB 0.140 31.866 31.823 -0.161 0.000 1.025 86 V HN 2.149 nan 8.190 nan 0.000 0.448 87 G N 2.607 111.115 108.800 -0.487 0.000 3.373 87 G HA2 0.091 4.052 3.960 0.001 0.000 0.685 87 G HA3 0.091 4.052 3.960 0.001 0.000 0.685 87 G C -0.955 174.123 174.900 0.296 0.000 1.166 87 G CA -0.264 44.994 45.100 0.264 0.000 1.063 87 G HN 1.620 nan 8.290 nan 0.000 0.481 88 V N 4.108 124.312 119.914 0.482 0.000 2.439 88 V HA 0.786 4.907 4.120 0.001 0.000 0.282 88 V C 0.727 176.883 176.094 0.104 0.000 1.039 88 V CA 0.071 62.504 62.300 0.221 0.000 0.913 88 V CB 1.589 33.518 31.823 0.178 0.000 0.983 88 V HN 1.754 nan 8.190 nan 0.000 0.460 89 V N 4.643 124.618 119.914 0.101 0.000 2.495 89 V HA 0.945 5.065 4.120 0.001 0.000 0.298 89 V C 0.440 176.442 176.094 -0.152 0.000 1.031 89 V CA -0.079 62.212 62.300 -0.015 0.000 0.871 89 V CB 0.982 32.849 31.823 0.073 0.000 0.988 89 V HN 0.949 nan 8.190 nan 0.000 0.432 90 G N 3.112 111.700 108.800 -0.352 0.000 2.504 90 G HA2 0.624 4.585 3.960 0.001 0.000 0.288 90 G HA3 0.624 4.585 3.960 0.001 0.000 0.288 90 G C -1.592 172.700 174.900 -1.014 0.000 1.182 90 G CA -0.527 44.362 45.100 -0.351 0.000 0.894 90 G HN 0.736 nan 8.290 nan 0.000 0.521 91 Y N -1.212 119.099 120.300 0.018 0.000 2.470 91 Y HA 0.547 5.097 4.550 0.001 0.000 0.341 91 Y C -0.298 175.611 175.900 0.014 0.000 1.021 91 Y CA -0.730 57.376 58.100 0.010 0.000 1.025 91 Y CB 2.929 41.383 38.460 -0.010 0.000 1.266 91 Y HN 0.399 nan 8.280 nan 0.000 0.448 92 V N 2.587 122.568 119.914 0.111 0.000 2.752 92 V HA 0.501 4.622 4.120 0.001 0.000 0.302 92 V C -0.867 175.250 176.094 0.038 0.000 1.133 92 V CA -1.086 61.266 62.300 0.087 0.000 0.919 92 V CB 1.903 33.790 31.823 0.106 0.000 1.026 92 V HN 0.811 nan 8.190 nan 0.000 0.429 93 E N 2.202 122.340 120.200 -0.103 0.000 7.649 93 E HA -0.088 4.263 4.350 0.001 0.000 0.450 93 E C -0.699 175.783 176.600 -0.197 0.000 0.513 93 E CA 0.558 56.814 56.400 -0.240 0.000 1.039 93 E CB -0.114 29.599 29.700 0.023 0.000 0.963 93 E HN 1.122 nan 8.360 nan 0.000 0.262 94 T N 0.955 115.335 114.554 -0.290 0.000 2.718 94 T HA 0.834 5.185 4.350 0.001 0.000 0.267 94 T C -2.538 172.110 174.700 -0.087 0.000 0.957 94 T CA -1.015 60.991 62.100 -0.157 0.000 1.025 94 T CB 1.434 70.198 68.868 -0.173 0.000 1.355 94 T HN 0.342 nan 8.240 nan 0.000 0.572 95 P HA 0.514 nan 4.420 nan 0.000 0.278 95 P C 0.055 177.340 177.300 -0.026 0.000 1.238 95 P CA -0.322 62.756 63.100 -0.036 0.000 0.794 95 P CB 1.441 33.133 31.700 -0.014 0.000 0.955 96 R N 0.591 121.076 120.500 -0.026 0.000 1.526 96 R HA 0.067 4.407 4.340 0.001 0.000 0.009 96 R C -0.326 175.961 176.300 -0.022 0.000 0.952 96 R CA 1.138 57.228 56.100 -0.016 0.000 2.129 96 R CB -1.160 29.135 30.300 -0.009 0.000 0.265 96 R HN 0.721 nan 8.270 nan 0.000 0.717 97 G N 1.068 109.854 108.800 -0.025 0.000 2.490 97 G HA2 0.432 4.393 3.960 0.001 0.000 0.308 97 G HA3 0.432 4.393 3.960 0.001 0.000 0.308 97 G C -1.356 173.529 174.900 -0.025 0.000 1.286 97 G CA -0.511 44.572 45.100 -0.029 0.000 0.825 97 G HN 0.122 nan 8.290 nan 0.000 0.479 98 L N 1.200 122.406 121.223 -0.027 0.000 2.439 98 L HA 0.590 4.931 4.340 0.001 0.000 0.269 98 L C 0.385 177.285 176.870 0.050 0.000 1.179 98 L CA -0.056 54.782 54.840 -0.004 0.000 0.828 98 L CB 0.592 42.594 42.059 -0.095 0.000 1.106 98 L HN 0.860 nan 8.230 nan 0.000 0.467 99 R N 0.474 121.082 120.500 0.180 0.000 2.680 99 R HA 0.435 4.776 4.340 0.001 0.000 0.269 99 R C -0.792 175.767 176.300 0.431 0.000 1.026 99 R CA -0.687 55.544 56.100 0.219 0.000 0.889 99 R CB 0.901 31.268 30.300 0.112 0.000 1.241 99 R HN 0.584 nan 8.270 nan 0.000 0.463 100 S N 1.573 117.482 115.700 0.349 0.000 2.603 100 S HA 0.436 4.907 4.470 0.001 0.000 0.268 100 S C 0.799 175.326 174.600 -0.122 0.000 1.317 100 S CA -0.704 57.510 58.200 0.023 0.000 1.012 100 S CB 0.755 64.002 63.200 0.079 0.000 0.926 100 S HN 0.547 nan 8.310 nan 0.000 0.539 101 L N 0.443 121.468 121.223 -0.332 0.000 2.617 101 L HA 0.502 4.843 4.340 0.001 0.000 0.193 101 L C 1.241 178.037 176.870 -0.124 0.000 1.655 101 L CA -0.545 54.192 54.840 -0.171 0.000 3.079 101 L CB -0.330 41.612 42.059 -0.194 0.000 2.896 101 L HN 0.759 nan 8.230 nan 0.000 0.876 102 T N -1.346 113.148 114.554 -0.100 0.000 2.927 102 T HA 0.440 4.791 4.350 0.001 0.000 0.286 102 T C -0.023 174.651 174.700 -0.044 0.000 1.040 102 T CA -0.122 61.955 62.100 -0.038 0.000 1.010 102 T CB 1.526 70.400 68.868 0.009 0.000 1.177 102 T HN 0.675 nan 8.240 nan 0.000 0.546 103 T N -0.478 114.093 114.554 0.028 0.000 3.210 103 T HA 0.732 5.083 4.350 0.001 0.000 0.290 103 T C 0.836 175.576 174.700 0.066 0.000 1.229 103 T CA 0.591 62.721 62.100 0.051 0.000 0.920 103 T CB -0.077 68.863 68.868 0.120 0.000 2.279 103 T HN 0.904 nan 8.240 nan 0.000 0.552 104 V N -2.705 117.256 119.914 0.079 0.000 5.000 104 V HA 0.800 4.920 4.120 0.001 0.000 0.311 104 V C -0.798 175.469 176.094 0.288 0.000 1.608 104 V CA -0.500 61.708 62.300 -0.154 0.000 0.814 104 V CB 0.279 31.445 31.823 -1.096 0.000 1.241 104 V HN 1.167 nan 8.190 nan 0.000 0.451 105 W N -1.329 120.158 121.300 0.312 0.000 4.275 105 W HA 0.941 5.602 4.660 0.001 0.000 0.352 105 W C -0.564 176.314 176.519 0.598 0.000 3.340 105 W CA -0.442 57.118 57.345 0.359 0.000 1.254 105 W CB 0.238 29.745 29.460 0.079 0.000 1.964 105 W HN 2.112 nan 8.180 nan 0.000 0.443 106 A N 0.763 123.929 122.820 0.577 0.000 1.621 106 A HA 0.323 4.644 4.320 0.001 0.000 0.299 106 A C -1.324 176.343 177.584 0.139 0.000 0.673 106 A CA -0.147 52.143 52.037 0.421 0.000 0.504 106 A CB -0.492 18.585 19.000 0.128 0.000 1.366 106 A HN 0.769 nan 8.150 nan 0.000 0.349 107 E N 2.181 122.316 120.200 -0.109 0.000 2.546 107 E HA 0.545 4.896 4.350 0.001 0.000 0.227 107 E C -0.218 176.097 176.600 -0.475 0.000 1.009 107 E CA -0.563 55.649 56.400 -0.314 0.000 0.813 107 E CB 0.130 29.604 29.700 -0.377 0.000 1.269 107 E HN 0.757 nan 8.360 nan 0.000 0.432 108 H N 2.663 121.693 119.070 -0.067 0.000 2.237 108 H HA 0.046 4.602 4.556 0.001 0.000 0.187 108 H C 0.412 175.686 175.328 -0.091 0.000 0.879 108 H CA -0.212 55.803 56.048 -0.056 0.000 0.932 108 H CB 0.475 30.208 29.762 -0.047 0.000 1.159 108 H HN 0.322 nan 8.280 nan 0.000 0.388 109 L N 3.850 125.062 121.223 -0.019 0.000 3.386 109 L HA -0.178 4.162 4.340 0.001 0.000 0.594 109 L C -0.628 176.189 176.870 -0.088 0.000 1.013 109 L CA 0.368 55.099 54.840 -0.182 0.000 1.191 109 L CB -1.237 40.627 42.059 -0.326 0.000 1.210 109 L HN 0.232 nan 8.230 nan 0.000 0.684 110 S N 3.661 119.321 115.700 -0.066 0.000 2.558 110 S HA -0.049 4.421 4.470 0.001 0.000 0.293 110 S C 0.751 175.352 174.600 0.002 0.000 1.292 110 S CA 0.208 58.416 58.200 0.014 0.000 1.063 110 S CB 0.475 63.746 63.200 0.118 0.000 0.831 110 S HN 0.633 nan 8.310 nan 0.000 0.499 111 D N 2.291 122.710 120.400 0.033 0.000 2.767 111 D HA 0.085 4.726 4.640 0.001 0.000 0.231 111 D C 0.989 177.322 176.300 0.054 0.000 1.105 111 D CA 0.031 54.052 54.000 0.034 0.000 1.024 111 D CB -0.075 40.746 40.800 0.034 0.000 1.123 111 D HN 0.683 nan 8.370 nan 0.000 0.470 112 E N 0.029 120.268 120.200 0.065 0.000 2.142 112 E HA -0.051 4.299 4.350 0.001 0.000 0.181 112 E C -0.544 176.121 176.600 0.109 0.000 0.916 112 E CA -0.036 56.417 56.400 0.089 0.000 1.337 112 E CB -0.452 29.308 29.700 0.100 0.000 2.627 112 E HN 0.029 nan 8.360 nan 0.000 0.826 113 V N 3.419 123.374 119.914 0.068 0.000 2.054 113 V HA 0.203 4.323 4.120 0.001 0.000 0.243 113 V C 0.495 176.746 176.094 0.261 0.000 1.480 113 V CA 0.644 62.990 62.300 0.078 0.000 1.440 113 V CB -0.109 31.607 31.823 -0.177 0.000 1.489 113 V HN 0.094 nan 8.190 nan 0.000 0.502 114 K N 0.834 121.377 120.400 0.239 0.000 2.410 114 K HA 0.324 4.645 4.320 0.001 0.000 0.204 114 K C 0.766 177.493 176.600 0.213 0.000 1.268 114 K CA -0.120 56.325 56.287 0.263 0.000 0.896 114 K CB 0.144 32.749 32.500 0.175 0.000 1.401 114 K HN 0.197 nan 8.250 nan 0.000 0.479 115 R N 2.036 122.635 120.500 0.165 0.000 2.537 115 R HA 0.154 4.494 4.340 0.001 0.000 0.280 115 R C 0.009 176.392 176.300 0.138 0.000 1.058 115 R CA 0.345 56.522 56.100 0.129 0.000 1.057 115 R CB -0.136 30.230 30.300 0.110 0.000 0.973 115 R HN 0.309 nan 8.270 nan 0.000 0.438 116 R N -0.055 120.479 120.500 0.057 0.000 3.951 116 R HA -0.241 4.099 4.340 0.001 0.000 0.352 116 R C -0.593 175.523 176.300 -0.307 0.000 1.178 116 R CA 1.418 57.481 56.100 -0.061 0.000 0.949 116 R CB -1.365 28.931 30.300 -0.007 0.000 1.452 116 R HN 0.532 nan 8.270 nan 0.000 0.540 117 F N -3.052 116.941 119.950 0.072 0.000 3.997 117 F HA 0.276 4.804 4.527 0.001 0.000 0.333 117 F C 0.415 176.256 175.800 0.068 0.000 1.122 117 F CA -1.033 56.963 58.000 -0.007 0.000 0.869 117 F CB -0.079 38.955 39.000 0.056 0.000 1.747 117 F HN -0.223 nan 8.300 nan 0.000 0.518 118 Y N 1.006 121.560 120.300 0.423 0.000 2.748 118 Y HA 0.025 4.576 4.550 0.001 0.000 0.352 118 Y C 1.310 177.343 175.900 0.223 0.000 1.274 118 Y CA 0.986 59.424 58.100 0.564 0.000 1.472 118 Y CB -0.054 38.736 38.460 0.550 0.000 1.350 118 Y HN 0.501 nan 8.280 nan 0.000 0.672 119 K N -0.394 120.123 120.400 0.196 0.000 3.291 119 K HA -0.276 4.044 4.320 0.001 0.000 0.290 119 K C -0.954 175.630 176.600 -0.027 0.000 1.235 119 K CA 0.312 56.627 56.287 0.047 0.000 0.848 119 K CB -1.111 31.472 32.500 0.138 0.000 1.295 119 K HN 0.736 nan 8.250 nan 0.000 0.497 120 N N 0.370 118.968 118.700 -0.169 0.000 2.467 120 N HA 0.041 4.782 4.740 0.001 0.000 0.262 120 N C -0.106 175.421 175.510 0.029 0.000 1.234 120 N CA -0.035 53.042 53.050 0.045 0.000 0.952 120 N CB 0.191 38.788 38.487 0.185 0.000 1.158 120 N HN 0.220 nan 8.380 nan 0.000 0.463 121 W N 3.030 124.347 121.300 0.028 0.000 2.181 121 W HA -0.007 4.654 4.660 0.001 0.000 0.335 121 W C 1.020 177.354 176.519 -0.309 0.000 1.310 121 W CA -0.998 56.281 57.345 -0.110 0.000 1.226 121 W CB -0.284 29.121 29.460 -0.092 0.000 1.155 121 W HN 0.658 nan 8.180 nan 0.000 0.565 122 Y N 3.399 123.905 120.300 0.343 0.000 2.181 122 Y HA -0.085 4.465 4.550 0.001 0.000 0.288 122 Y C 1.286 177.039 175.900 -0.246 0.000 1.146 122 Y CA 1.538 59.620 58.100 -0.031 0.000 1.164 122 Y CB -0.954 37.547 38.460 0.068 0.000 0.982 122 Y HN 0.298 nan 8.280 nan 0.000 0.515 123 K N 1.973 121.512 120.400 -1.435 0.000 2.355 123 K HA 0.202 4.523 4.320 0.001 0.000 0.270 123 K C 0.305 176.516 176.600 -0.647 0.000 1.003 123 K CA 0.000 55.638 56.287 -1.082 0.000 0.957 123 K CB 1.020 32.566 32.500 -1.590 0.000 0.939 123 K HN 0.162 nan 8.250 nan 0.000 0.482 124 S N 1.140 116.661 115.700 -0.299 0.000 2.572 124 S HA 0.053 4.523 4.470 0.001 0.000 0.279 124 S C -0.396 174.256 174.600 0.087 0.000 1.341 124 S CA -0.500 57.756 58.200 0.093 0.000 1.043 124 S CB 0.410 63.658 63.200 0.079 0.000 0.887 124 S HN 0.599 nan 8.310 nan 0.000 0.516 125 K N 1.907 122.457 120.400 0.250 0.000 2.281 125 K HA 0.325 4.645 4.320 0.001 0.000 0.242 125 K C 1.026 177.502 176.600 -0.207 0.000 0.971 125 K CA -0.773 55.445 56.287 -0.115 0.000 0.834 125 K CB 1.390 33.738 32.500 -0.253 0.000 1.181 125 K HN 0.817 nan 8.250 nan 0.000 0.435 126 K N 0.926 121.234 120.400 -0.153 0.000 2.057 126 K HA -0.143 4.177 4.320 0.001 0.000 0.207 126 K C 0.586 177.080 176.600 -0.178 0.000 1.049 126 K CA 1.116 57.327 56.287 -0.126 0.000 0.931 126 K CB -0.188 32.262 32.500 -0.084 0.000 0.714 126 K HN 0.161 nan 8.250 nan 0.000 0.440 127 K N 1.722 121.978 120.400 -0.240 0.000 2.355 127 K HA 0.186 4.506 4.320 0.001 0.000 0.270 127 K C -0.688 175.662 176.600 -0.418 0.000 1.003 127 K CA 0.095 56.224 56.287 -0.262 0.000 0.957 127 K CB 0.801 33.160 32.500 -0.236 0.000 0.939 127 K HN 0.327 nan 8.250 nan 0.000 0.482 128 A N 3.391 126.046 122.820 -0.275 0.000 2.445 128 A HA 0.347 4.668 4.320 0.001 0.000 0.242 128 A C -0.644 176.735 177.584 -0.342 0.000 1.075 128 A CA -0.198 51.698 52.037 -0.235 0.000 0.777 128 A CB -0.232 18.721 19.000 -0.078 0.000 1.013 128 A HN 0.592 nan 8.150 nan 0.000 0.493 129 F N 0.555 120.501 119.950 -0.007 0.000 2.375 129 F HA 0.412 4.940 4.527 0.001 0.000 0.333 129 F C 1.601 177.397 175.800 -0.006 0.000 1.104 129 F CA 0.444 58.441 58.000 -0.005 0.000 1.149 129 F CB 1.434 40.439 39.000 0.007 0.000 1.190 129 F HN 0.759 nan 8.300 nan 0.000 0.533 130 T N -0.827 113.828 114.554 0.170 0.000 2.867 130 T HA 0.333 4.683 4.350 0.001 0.000 0.286 130 T C -0.144 174.585 174.700 0.049 0.000 1.022 130 T CA -1.188 60.941 62.100 0.049 0.000 0.933 130 T CB 0.466 69.305 68.868 -0.049 0.000 1.280 130 T HN 0.172 nan 8.240 nan 0.000 0.566 131 K N 1.624 121.999 120.400 -0.042 0.000 2.363 131 K HA 0.247 4.568 4.320 0.001 0.000 0.289 131 K C -1.070 175.304 176.600 -0.377 0.000 1.063 131 K CA 0.096 56.331 56.287 -0.086 0.000 0.967 131 K CB -0.517 31.971 32.500 -0.019 0.000 0.987 131 K HN 0.772 nan 8.250 nan 0.000 0.473 132 Y N -0.188 119.845 120.300 -0.445 0.000 2.534 132 Y HA 0.438 4.988 4.550 0.001 0.000 0.345 132 Y C -1.184 174.708 175.900 -0.013 0.000 1.031 132 Y CA -0.617 57.134 58.100 -0.582 0.000 1.022 132 Y CB 2.010 40.396 38.460 -0.123 0.000 1.292 132 Y HN 0.489 nan 8.280 nan 0.000 0.459 133 S N 2.687 118.041 115.700 -0.578 0.000 2.543 133 S HA 0.734 5.204 4.470 0.001 0.000 0.273 133 S C -0.446 173.827 174.600 -0.546 0.000 1.152 133 S CA -0.106 57.842 58.200 -0.419 0.000 0.910 133 S CB 1.488 64.779 63.200 0.151 0.000 1.105 133 S HN 1.042 nan 8.310 nan 0.000 0.465 134 A N 1.704 124.121 122.820 -0.672 0.000 2.425 134 A HA 0.441 4.762 4.320 0.001 0.000 0.201 134 A C 0.315 177.282 177.584 -1.028 0.000 1.431 134 A CA 0.010 51.562 52.037 -0.809 0.000 1.066 134 A CB 0.086 18.895 19.000 -0.319 0.000 1.318 134 A HN 0.463 nan 8.150 nan 0.000 0.534 135 K N 1.219 121.291 120.400 -0.547 0.000 2.378 135 K HA 0.407 4.728 4.320 0.001 0.000 0.288 135 K C -1.641 174.801 176.600 -0.264 0.000 1.057 135 K CA 0.454 56.550 56.287 -0.317 0.000 0.971 135 K CB -0.205 32.226 32.500 -0.115 0.000 0.975 135 K HN 0.288 nan 8.250 nan 0.000 0.475 136 Y N 1.221 121.509 120.300 -0.020 0.000 2.477 136 Y HA 0.647 5.197 4.550 0.001 0.000 0.347 136 Y C -0.354 175.505 175.900 -0.069 0.000 0.981 136 Y CA -1.627 56.458 58.100 -0.026 0.000 1.033 136 Y CB 2.364 40.783 38.460 -0.068 0.000 1.245 136 Y HN 0.526 nan 8.280 nan 0.000 0.455 137 A N 2.475 125.357 122.820 0.104 0.000 2.768 137 A HA 0.489 4.809 4.320 0.001 0.000 0.298 137 A C -0.165 177.314 177.584 -0.175 0.000 1.159 137 A CA -0.676 51.334 52.037 -0.044 0.000 0.783 137 A CB 0.594 19.590 19.000 -0.007 0.000 1.333 137 A HN 0.802 nan 8.150 nan 0.000 0.412 138 Q N 0.610 120.055 119.800 -0.593 0.000 2.016 138 Q HA -0.045 4.296 4.340 0.001 0.000 0.200 138 Q C 0.641 176.231 176.000 -0.682 0.000 0.978 138 Q CA 1.760 56.675 55.803 -1.481 0.000 0.833 138 Q CB -0.063 27.258 28.738 -2.362 0.000 0.895 138 Q HN 0.794 nan 8.270 nan 0.000 0.427 139 D N -1.880 118.259 120.400 -0.436 0.000 2.329 139 D HA 0.395 5.036 4.640 0.001 0.000 0.246 139 D C 0.868 177.111 176.300 -0.095 0.000 1.111 139 D CA 1.070 54.962 54.000 -0.180 0.000 0.941 139 D CB 0.888 41.604 40.800 -0.139 0.000 1.169 139 D HN 0.239 nan 8.370 nan 0.000 0.441 140 G N 1.242 110.024 108.800 -0.031 0.000 2.611 140 G HA2 -0.269 3.691 3.960 0.001 0.000 0.208 140 G HA3 -0.269 3.691 3.960 0.001 0.000 0.208 140 G C 1.215 176.130 174.900 0.024 0.000 1.201 140 G CA 0.629 45.724 45.100 -0.009 0.000 0.739 140 G HN 0.846 nan 8.290 nan 0.000 0.528 141 A N 0.880 123.736 122.820 0.061 0.000 1.898 141 A HA 0.394 4.715 4.320 0.001 0.000 0.216 141 A C 2.804 180.443 177.584 0.092 0.000 1.181 141 A CA 2.518 54.615 52.037 0.101 0.000 0.620 141 A CB -1.109 18.017 19.000 0.210 0.000 0.819 141 A HN 1.752 nan 8.150 nan 0.000 0.442 142 G N 0.055 108.926 108.800 0.119 0.000 2.418 142 G HA2 -0.131 3.830 3.960 0.001 0.000 0.217 142 G HA3 -0.131 3.830 3.960 0.001 0.000 0.217 142 G C 1.392 176.317 174.900 0.042 0.000 1.158 142 G CA 1.121 46.276 45.100 0.091 0.000 0.771 142 G HN 0.345 nan 8.290 nan 0.000 0.545 143 I N 1.097 121.682 120.570 0.026 0.000 2.252 143 I HA -0.066 4.105 4.170 0.001 0.000 0.245 143 I C 2.636 178.762 176.117 0.015 0.000 1.102 143 I CA 0.877 62.185 61.300 0.013 0.000 1.385 143 I CB -0.977 37.025 38.000 0.002 0.000 1.064 143 I HN 0.203 nan 8.210 nan 0.000 0.414 144 E N 0.701 120.912 120.200 0.018 0.000 2.085 144 E HA -0.203 4.147 4.350 0.001 0.000 0.194 144 E C 2.289 178.898 176.600 0.015 0.000 0.994 144 E CA 0.971 57.380 56.400 0.015 0.000 0.801 144 E CB -0.165 29.544 29.700 0.015 0.000 0.743 144 E HN 0.392 nan 8.360 nan 0.000 0.453 145 R N 0.892 121.401 120.500 0.015 0.000 2.075 145 R HA -0.133 4.207 4.340 0.001 0.000 0.232 145 R C 2.283 178.595 176.300 0.021 0.000 1.126 145 R CA 1.478 57.586 56.100 0.013 0.000 0.963 145 R CB -0.692 29.613 30.300 0.008 0.000 0.858 145 R HN 0.523 nan 8.270 nan 0.000 0.435 146 E N 0.619 120.831 120.200 0.020 0.000 2.051 146 E HA -0.160 4.191 4.350 0.001 0.000 0.192 146 E C 1.854 178.463 176.600 0.016 0.000 0.991 146 E CA 0.983 57.395 56.400 0.019 0.000 0.799 146 E CB -0.435 29.275 29.700 0.016 0.000 0.748 146 E HN 0.043 nan 8.360 nan 0.000 0.449 147 L N 1.585 122.816 121.223 0.012 0.000 2.017 147 L HA -0.045 4.295 4.340 0.001 0.000 0.208 147 L C 1.778 178.654 176.870 0.011 0.000 1.073 147 L CA 1.604 56.449 54.840 0.008 0.000 0.745 147 L CB -0.672 41.391 42.059 0.007 0.000 0.894 147 L HN 0.225 nan 8.230 nan 0.000 0.432 148 A N -0.526 122.306 122.820 0.020 0.000 2.990 148 A HA 0.386 4.706 4.320 0.001 0.000 0.282 148 A C 1.316 178.925 177.584 0.041 0.000 1.688 148 A CA 0.116 52.173 52.037 0.033 0.000 1.391 148 A CB -0.541 18.486 19.000 0.046 0.000 1.112 148 A HN 0.424 nan 8.150 nan 0.000 0.588 149 R N 0.875 121.389 120.500 0.024 0.000 4.886 149 R HA 0.147 4.488 4.340 0.001 0.000 0.061 149 R C 0.926 177.226 176.300 -0.001 0.000 0.723 149 R CA 0.202 56.319 56.100 0.028 0.000 1.620 149 R CB -0.342 29.975 30.300 0.029 0.000 1.411 149 R HN 0.472 nan 8.270 nan 0.000 0.410 150 I N 1.809 122.376 120.570 -0.006 0.000 2.113 150 I HA -0.196 3.975 4.170 0.001 0.000 0.238 150 I C 1.938 178.025 176.117 -0.049 0.000 1.070 150 I CA 1.363 62.651 61.300 -0.021 0.000 1.332 150 I CB -0.199 37.793 38.000 -0.014 0.000 1.044 150 I HN 0.136 nan 8.210 nan 0.000 0.402 151 K N 0.751 121.124 120.400 -0.045 0.000 2.007 151 K HA -0.053 4.267 4.320 0.001 0.000 0.206 151 K C 1.600 178.127 176.600 -0.121 0.000 1.047 151 K CA 1.376 57.623 56.287 -0.066 0.000 0.937 151 K CB -0.072 32.406 32.500 -0.038 0.000 0.718 151 K HN 0.044 nan 8.250 nan 0.000 0.438 152 K N -1.540 118.804 120.400 -0.093 0.000 4.047 152 K HA 0.296 4.617 4.320 0.001 0.000 0.172 152 K C 0.208 176.638 176.600 -0.285 0.000 1.146 152 K CA 0.544 56.745 56.287 -0.144 0.000 1.760 152 K CB -0.218 32.327 32.500 0.074 0.000 2.442 152 K HN -0.077 nan 8.250 nan 0.000 0.539 153 Y N -1.898 118.414 120.300 0.021 0.000 3.168 153 Y HA 0.734 5.284 4.550 0.001 0.000 0.291 153 Y C -0.882 175.035 175.900 0.027 0.000 1.801 153 Y CA -1.092 57.023 58.100 0.025 0.000 1.060 153 Y CB 0.948 39.426 38.460 0.030 0.000 1.539 153 Y HN 0.380 nan 8.280 nan 0.000 0.500 154 A N -0.514 122.485 122.820 0.297 0.000 2.544 154 A HA 0.762 5.082 4.320 0.001 0.000 0.291 154 A C -1.386 176.283 177.584 0.142 0.000 1.055 154 A CA -0.447 51.689 52.037 0.165 0.000 0.651 154 A CB 1.009 20.076 19.000 0.113 0.000 1.296 154 A HN 0.473 nan 8.150 nan 0.000 0.431 155 S N -1.281 114.493 115.700 0.123 0.000 2.810 155 S HA 0.741 5.212 4.470 0.001 0.000 0.315 155 S C -0.010 174.645 174.600 0.092 0.000 1.138 155 S CA 0.022 58.278 58.200 0.093 0.000 0.889 155 S CB 1.429 64.682 63.200 0.088 0.000 1.236 155 S HN 1.968 nan 8.310 nan 0.000 0.548 156 V N 0.440 120.374 119.914 0.033 0.000 2.763 156 V HA 0.504 4.625 4.120 0.001 0.000 0.306 156 V C 0.320 176.444 176.094 0.051 0.000 1.059 156 V CA -0.436 61.864 62.300 -0.001 0.000 1.138 156 V CB 0.341 32.103 31.823 -0.102 0.000 0.940 156 V HN 0.569 nan 8.190 nan 0.000 0.489 157 V N 6.538 126.485 119.914 0.055 0.000 2.713 157 V HA 0.826 4.946 4.120 0.001 0.000 0.307 157 V C 0.293 176.417 176.094 0.050 0.000 1.052 157 V CA -0.537 61.829 62.300 0.110 0.000 0.967 157 V CB 1.606 33.486 31.823 0.095 0.000 1.019 157 V HN 1.333 nan 8.190 nan 0.000 0.459 158 R N 3.656 124.219 120.500 0.105 0.000 2.947 158 R HA 0.866 5.207 4.340 0.001 0.000 0.253 158 R C -1.802 174.565 176.300 0.112 0.000 1.208 158 R CA -0.650 55.483 56.100 0.056 0.000 1.012 158 R CB 1.826 32.132 30.300 0.009 0.000 1.267 158 R HN 0.586 nan 8.270 nan 0.000 0.473 159 V N 0.689 120.662 119.914 0.099 0.000 3.040 159 V HA 0.231 4.351 4.120 0.001 0.000 0.312 159 V C 0.483 176.634 176.094 0.095 0.000 1.115 159 V CA -0.925 61.438 62.300 0.106 0.000 0.998 159 V CB 2.090 33.964 31.823 0.085 0.000 1.042 159 V HN 0.785 nan 8.190 nan 0.000 0.433 160 L N 5.483 126.758 121.223 0.087 0.000 2.005 160 L HA 0.196 4.536 4.340 0.001 0.000 0.207 160 L C 0.911 177.831 176.870 0.083 0.000 1.072 160 L CA 2.762 57.659 54.840 0.095 0.000 0.744 160 L CB -0.159 41.958 42.059 0.098 0.000 0.895 160 L HN 1.797 nan 8.230 nan 0.000 0.433 161 V N -1.437 118.513 119.914 0.059 0.000 3.670 161 V HA -0.119 4.002 4.120 0.001 0.000 0.524 161 V C -0.971 175.188 176.094 0.107 0.000 0.682 161 V CA 0.403 62.730 62.300 0.045 0.000 2.081 161 V CB -1.497 30.316 31.823 -0.017 0.000 2.492 161 V HN 1.337 nan 8.190 nan 0.000 0.515 162 H N 2.688 121.712 119.070 -0.077 0.000 3.163 162 H HA 0.621 5.177 4.556 0.001 0.000 0.322 162 H C -0.515 174.740 175.328 -0.122 0.000 1.047 162 H CA -0.043 55.959 56.048 -0.078 0.000 1.418 162 H CB 1.149 30.887 29.762 -0.040 0.000 2.016 162 H HN 2.023 nan 8.280 nan 0.000 0.454 163 T N 2.043 116.314 114.554 -0.472 0.000 2.832 163 T HA 0.410 4.761 4.350 0.001 0.000 0.296 163 T C 0.099 174.498 174.700 -0.501 0.000 0.968 163 T CA -0.704 61.097 62.100 -0.498 0.000 1.107 163 T CB 1.545 70.193 68.868 -0.368 0.000 0.916 163 T HN 0.532 nan 8.240 nan 0.000 0.517 164 Q N 1.841 121.378 119.800 -0.438 0.000 2.230 164 Q HA 0.550 4.890 4.340 0.001 0.000 0.248 164 Q C -0.465 175.462 176.000 -0.121 0.000 0.915 164 Q CA -0.643 55.021 55.803 -0.231 0.000 0.900 164 Q CB 1.130 29.792 28.738 -0.126 0.000 1.229 164 Q HN 0.677 nan 8.270 nan 0.000 0.439 165 I N 3.239 123.780 120.570 -0.049 0.000 2.234 165 I HA 0.101 4.272 4.170 0.001 0.000 0.287 165 I C 1.093 177.200 176.117 -0.016 0.000 1.131 165 I CA -0.222 61.057 61.300 -0.035 0.000 1.335 165 I CB -0.155 37.840 38.000 -0.010 0.000 1.511 165 I HN 0.527 nan 8.210 nan 0.000 0.588 166 R N 4.501 124.984 120.500 -0.029 0.000 2.062 166 R HA -0.086 4.255 4.340 0.001 0.000 0.231 166 R C 0.148 176.439 176.300 -0.014 0.000 1.136 166 R CA 1.302 57.392 56.100 -0.016 0.000 0.948 166 R CB -0.683 29.602 30.300 -0.025 0.000 0.845 166 R HN 0.562 nan 8.270 nan 0.000 0.430 167 K N -0.151 120.234 120.400 -0.025 0.000 2.761 167 K HA 0.352 4.673 4.320 0.001 0.000 0.257 167 K C -1.503 175.084 176.600 -0.022 0.000 1.053 167 K CA -0.499 55.777 56.287 -0.018 0.000 1.035 167 K CB 1.585 34.072 32.500 -0.022 0.000 1.267 167 K HN -0.020 nan 8.250 nan 0.000 0.505 168 T N 2.301 116.851 114.554 -0.006 0.000 2.903 168 T HA 0.520 4.871 4.350 0.001 0.000 0.299 168 T C -2.784 171.934 174.700 0.030 0.000 1.093 168 T CA -1.794 60.307 62.100 0.001 0.000 1.002 168 T CB 1.585 70.443 68.868 -0.015 0.000 1.127 168 T HN 0.352 nan 8.240 nan 0.000 0.488 169 P HA 0.267 nan 4.420 nan 0.000 0.271 169 P C -0.066 177.288 177.300 0.089 0.000 1.226 169 P CA -0.111 63.053 63.100 0.107 0.000 0.765 169 P CB 0.114 31.930 31.700 0.195 0.000 0.835 170 L N 0.900 122.170 121.223 0.077 0.000 3.790 170 L HA -0.223 4.117 4.340 0.001 0.000 0.602 170 L C -0.749 176.142 176.870 0.035 0.000 1.172 170 L CA 0.064 54.942 54.840 0.064 0.000 0.901 170 L CB -1.153 40.965 42.059 0.099 0.000 1.342 170 L HN 0.580 nan 8.230 nan 0.000 0.820 171 A N 3.490 126.329 122.820 0.031 0.000 2.564 171 A HA 0.928 5.249 4.320 0.001 0.000 0.288 171 A C -0.786 176.821 177.584 0.039 0.000 1.164 171 A CA -0.079 51.977 52.037 0.031 0.000 0.712 171 A CB 1.806 20.815 19.000 0.014 0.000 1.303 171 A HN 0.610 nan 8.150 nan 0.000 0.418 172 Q N -0.166 119.664 119.800 0.050 0.000 3.093 172 Q HA 0.365 4.705 4.340 0.001 0.000 0.330 172 Q C 0.160 176.201 176.000 0.069 0.000 0.947 172 Q CA -0.535 55.301 55.803 0.056 0.000 0.801 172 Q CB 0.241 29.015 28.738 0.060 0.000 1.470 172 Q HN 0.702 nan 8.270 nan 0.000 0.498 173 K N 0.715 121.162 120.400 0.079 0.000 2.280 173 K HA -0.060 4.260 4.320 0.001 0.000 0.202 173 K C 0.669 177.348 176.600 0.131 0.000 1.047 173 K CA 0.775 57.121 56.287 0.099 0.000 0.942 173 K CB -0.292 32.266 32.500 0.096 0.000 0.739 173 K HN 0.495 nan 8.250 nan 0.000 0.457 174 K N 2.132 122.606 120.400 0.124 0.000 2.524 174 K HA 0.050 4.370 4.320 0.001 0.000 0.279 174 K C -1.088 175.607 176.600 0.157 0.000 0.993 174 K CA 0.537 56.916 56.287 0.154 0.000 1.030 174 K CB 0.361 32.949 32.500 0.145 0.000 0.891 174 K HN 0.268 nan 8.250 nan 0.000 0.488 175 A N 4.631 127.573 122.820 0.204 0.000 2.381 175 A HA 0.403 4.723 4.320 0.001 0.000 0.299 175 A C -1.583 176.089 177.584 0.146 0.000 1.049 175 A CA -0.896 51.224 52.037 0.138 0.000 0.715 175 A CB 0.491 19.727 19.000 0.394 0.000 1.222 175 A HN 0.920 nan 8.150 nan 0.000 0.428 176 H N 1.823 120.948 119.070 0.092 0.000 2.683 176 H HA 0.709 5.265 4.556 0.001 0.000 0.270 176 H C -0.892 174.469 175.328 0.054 0.000 1.201 176 H CA -0.832 55.257 56.048 0.068 0.000 1.277 176 H CB 0.425 30.206 29.762 0.033 0.000 1.400 176 H HN 0.337 nan 8.280 nan 0.000 0.504 177 L N 2.088 123.395 121.223 0.140 0.000 2.333 177 L HA 0.860 5.200 4.340 0.001 0.000 0.269 177 L C 0.031 176.963 176.870 0.104 0.000 1.010 177 L CA -0.887 54.004 54.840 0.085 0.000 0.818 177 L CB 1.941 44.029 42.059 0.048 0.000 1.306 177 L HN 0.823 nan 8.230 nan 0.000 0.430 178 A N 1.431 124.292 122.820 0.068 0.000 2.423 178 A HA 0.645 4.965 4.320 0.001 0.000 0.304 178 A C -0.523 177.108 177.584 0.078 0.000 1.104 178 A CA -0.585 51.498 52.037 0.077 0.000 0.757 178 A CB 1.434 20.474 19.000 0.065 0.000 1.313 178 A HN 0.658 nan 8.150 nan 0.000 0.423 179 E N 1.037 121.296 120.200 0.098 0.000 2.376 179 E HA 0.318 4.669 4.350 0.001 0.000 0.266 179 E C -0.861 175.822 176.600 0.138 0.000 1.009 179 E CA -0.065 56.400 56.400 0.107 0.000 0.902 179 E CB 0.205 29.969 29.700 0.107 0.000 0.972 179 E HN 0.591 nan 8.360 nan 0.000 0.439 180 I N -0.579 120.069 120.570 0.130 0.000 2.509 180 I HA 0.370 4.540 4.170 0.001 0.000 0.293 180 I C -0.024 176.143 176.117 0.083 0.000 1.020 180 I CA -1.362 60.052 61.300 0.190 0.000 1.088 180 I CB 1.385 39.495 38.000 0.183 0.000 1.267 180 I HN 0.555 nan 8.210 nan 0.000 0.430 181 Q N 5.125 124.900 119.800 -0.041 0.000 2.306 181 Q HA 0.571 4.911 4.340 0.001 0.000 0.241 181 Q C -1.125 174.825 176.000 -0.083 0.000 0.948 181 Q CA -0.812 54.833 55.803 -0.263 0.000 0.886 181 Q CB 1.179 29.389 28.738 -0.880 0.000 1.227 181 Q HN 0.794 nan 8.270 nan 0.000 0.457 182 L N 1.639 122.822 121.223 -0.066 0.000 2.313 182 L HA 0.591 4.932 4.340 0.001 0.000 0.283 182 L C -1.152 175.697 176.870 -0.035 0.000 1.013 182 L CA -0.668 54.160 54.840 -0.020 0.000 0.816 182 L CB 1.046 43.118 42.059 0.023 0.000 1.236 182 L HN 0.603 nan 8.230 nan 0.000 0.419 183 N N 2.720 121.401 118.700 -0.031 0.000 2.511 183 N HA 0.518 5.258 4.740 0.001 0.000 0.249 183 N C 0.272 175.744 175.510 -0.063 0.000 0.971 183 N CA -0.020 53.013 53.050 -0.029 0.000 0.938 183 N CB 2.566 41.056 38.487 0.004 0.000 1.131 183 N HN 1.001 nan 8.380 nan 0.000 0.505 184 G N 0.675 109.436 108.800 -0.065 0.000 3.019 184 G HA2 0.548 4.509 3.960 0.001 0.000 0.152 184 G HA3 0.548 4.509 3.960 0.001 0.000 0.152 184 G C 0.675 175.535 174.900 -0.066 0.000 1.320 184 G CA -0.123 44.901 45.100 -0.126 0.000 1.013 184 G HN 0.407 nan 8.290 nan 0.000 0.593 185 G N -0.790 107.985 108.800 -0.041 0.000 3.287 185 G HA2 0.261 4.222 3.960 0.001 0.000 0.172 185 G HA3 0.261 4.222 3.960 0.001 0.000 0.172 185 G C 1.706 176.622 174.900 0.026 0.000 1.922 185 G CA 1.335 46.434 45.100 -0.002 0.000 0.952 185 G HN 0.718 nan 8.290 nan 0.000 0.520 186 S N -1.297 114.430 115.700 0.046 0.000 2.462 186 S HA -0.065 4.406 4.470 0.001 0.000 0.219 186 S C 1.576 176.208 174.600 0.054 0.000 1.048 186 S CA 1.890 60.120 58.200 0.049 0.000 1.119 186 S CB -0.222 63.011 63.200 0.055 0.000 1.100 186 S HN 0.326 nan 8.310 nan 0.000 0.411 187 I N -1.994 118.617 120.570 0.069 0.000 2.901 187 I HA 0.078 4.249 4.170 0.001 0.000 0.273 187 I C 1.943 178.116 176.117 0.093 0.000 0.967 187 I CA 0.748 62.092 61.300 0.073 0.000 1.810 187 I CB -1.243 36.797 38.000 0.066 0.000 1.987 187 I HN 0.425 nan 8.210 nan 0.000 0.353 188 S N 0.999 116.749 115.700 0.084 0.000 2.419 188 S HA -0.232 4.238 4.470 0.001 0.000 0.235 188 S C 1.689 176.359 174.600 0.116 0.000 1.019 188 S CA 2.502 60.752 58.200 0.083 0.000 0.982 188 S CB -0.053 63.184 63.200 0.061 0.000 0.789 188 S HN 0.403 nan 8.310 nan 0.000 0.490 189 E N 1.128 121.416 120.200 0.147 0.000 2.047 189 E HA -0.087 4.264 4.350 0.001 0.000 0.191 189 E C 2.009 178.847 176.600 0.398 0.000 0.987 189 E CA 1.300 57.839 56.400 0.232 0.000 0.799 189 E CB -0.078 29.772 29.700 0.250 0.000 0.752 189 E HN 0.282 nan 8.360 nan 0.000 0.449 190 K N 0.245 120.837 120.400 0.320 0.000 2.097 190 K HA -0.060 4.261 4.320 0.001 0.000 0.205 190 K C 2.282 179.056 176.600 0.291 0.000 1.050 190 K CA 1.321 57.801 56.287 0.322 0.000 0.938 190 K CB -1.129 31.444 32.500 0.122 0.000 0.718 190 K HN 0.348 nan 8.250 nan 0.000 0.442 191 V N 0.338 120.364 119.914 0.186 0.000 2.407 191 V HA -0.248 3.873 4.120 0.001 0.000 0.248 191 V C 2.127 178.299 176.094 0.131 0.000 1.055 191 V CA 2.367 64.746 62.300 0.131 0.000 1.049 191 V CB -0.657 31.216 31.823 0.085 0.000 0.662 191 V HN 0.138 nan 8.190 nan 0.000 0.455 192 D N -0.441 120.037 120.400 0.131 0.000 2.117 192 D HA -0.186 4.455 4.640 0.001 0.000 0.197 192 D C 1.735 178.073 176.300 0.064 0.000 0.987 192 D CA 1.832 55.858 54.000 0.042 0.000 0.829 192 D CB -0.391 40.377 40.800 -0.053 0.000 0.961 192 D HN 0.627 nan 8.370 nan 0.000 0.460 193 W N 1.271 122.616 121.300 0.075 0.000 2.355 193 W HA 0.158 4.818 4.660 0.001 0.000 0.309 193 W C 1.236 177.850 176.519 0.158 0.000 1.206 193 W CA 1.048 58.467 57.345 0.123 0.000 1.284 193 W CB -0.635 28.903 29.460 0.130 0.000 1.145 193 W HN -0.022 nan 8.180 nan 0.000 0.502 194 A N 0.810 123.837 122.820 0.345 0.000 2.539 194 A HA 0.561 4.882 4.320 0.001 0.000 0.306 194 A C 0.902 178.588 177.584 0.170 0.000 1.392 194 A CA 0.451 52.646 52.037 0.263 0.000 1.060 194 A CB -0.148 18.968 19.000 0.193 0.000 1.134 194 A HN 0.441 nan 8.150 nan 0.000 0.542 195 R N 0.696 121.301 120.500 0.176 0.000 1.778 195 R HA -0.089 4.252 4.340 0.001 0.000 0.029 195 R C 1.292 177.654 176.300 0.104 0.000 0.821 195 R CA 0.808 56.920 56.100 0.020 0.000 3.483 195 R CB -0.592 29.691 30.300 -0.028 0.000 0.790 195 R HN 0.589 nan 8.270 nan 0.000 0.574 196 E N 0.647 120.894 120.200 0.079 0.000 2.028 196 E HA -0.032 4.319 4.350 0.001 0.000 0.191 196 E C 0.039 176.659 176.600 0.033 0.000 0.988 196 E CA 1.184 57.584 56.400 0.000 0.000 0.799 196 E CB 0.122 29.736 29.700 -0.144 0.000 0.755 196 E HN 0.351 nan 8.360 nan 0.000 0.447 197 H N -0.453 118.702 119.070 0.142 0.000 2.855 197 H HA 0.133 4.689 4.556 0.001 0.000 0.238 197 H C -0.482 174.919 175.328 0.121 0.000 1.847 197 H CA 0.106 56.223 56.048 0.115 0.000 1.368 197 H CB -0.042 29.797 29.762 0.129 0.000 1.758 197 H HN 0.205 nan 8.280 nan 0.000 0.546 198 F N 1.205 121.170 119.950 0.026 0.000 1.928 198 F HA 0.046 4.574 4.527 0.001 0.000 0.221 198 F C -0.023 175.738 175.800 -0.065 0.000 1.265 198 F CA -0.509 57.449 58.000 -0.070 0.000 1.270 198 F CB 0.213 39.106 39.000 -0.180 0.000 1.955 198 F HN 0.115 nan 8.300 nan 0.000 0.147 199 E N 4.144 124.577 120.200 0.390 0.000 2.493 199 E HA 0.256 4.606 4.350 0.001 0.000 0.255 199 E C -0.798 175.818 176.600 0.027 0.000 0.999 199 E CA 0.384 56.962 56.400 0.297 0.000 0.934 199 E CB 0.826 30.810 29.700 0.474 0.000 0.940 199 E HN 0.324 nan 8.360 nan 0.000 0.473 200 K N 1.245 121.509 120.400 -0.226 0.000 9.758 200 K HA 0.052 4.373 4.320 0.001 0.000 1.104 200 K C -1.010 175.484 176.600 -0.177 0.000 0.895 200 K CA -0.260 55.932 56.287 -0.158 0.000 0.808 200 K CB -0.585 31.882 32.500 -0.055 0.000 1.529 200 K HN 0.734 nan 8.250 nan 0.000 0.667 201 T N 0.055 114.562 114.554 -0.079 0.000 2.865 201 T HA 0.804 5.155 4.350 0.001 0.000 0.294 201 T C -0.443 174.269 174.700 0.019 0.000 1.119 201 T CA -0.251 61.823 62.100 -0.042 0.000 1.007 201 T CB 2.077 70.911 68.868 -0.056 0.000 1.225 201 T HN 0.569 nan 8.240 nan 0.000 0.515 202 V N -2.096 117.833 119.914 0.025 0.000 3.105 202 V HA 1.110 5.230 4.120 0.001 0.000 0.311 202 V C -0.809 175.213 176.094 -0.119 0.000 1.287 202 V CA -0.970 61.306 62.300 -0.041 0.000 1.066 202 V CB 1.172 32.943 31.823 -0.088 0.000 1.105 202 V HN 1.320 nan 8.190 nan 0.000 0.462 203 A N -0.622 121.981 122.820 -0.362 0.000 2.529 203 A HA 0.808 5.128 4.320 0.001 0.000 0.296 203 A C 0.635 177.728 177.584 -0.817 0.000 1.205 203 A CA 0.091 51.869 52.037 -0.431 0.000 0.671 203 A CB 0.874 19.713 19.000 -0.268 0.000 1.301 203 A HN 2.213 nan 8.150 nan 0.000 0.450 204 V N -2.155 117.386 119.914 -0.622 0.000 2.358 204 V HA -0.001 4.120 4.120 0.001 0.000 0.246 204 V C 0.862 176.396 176.094 -0.933 0.000 1.047 204 V CA 2.301 64.238 62.300 -0.605 0.000 1.035 204 V CB -0.722 30.919 31.823 -0.304 0.000 0.658 204 V HN 0.736 nan 8.190 nan 0.000 0.452 205 D N 0.945 120.666 120.400 -1.133 0.000 2.489 205 D HA 0.311 4.951 4.640 0.001 0.000 0.237 205 D C 0.611 176.556 176.300 -0.591 0.000 1.212 205 D CA 1.056 54.021 54.000 -1.725 0.000 1.058 205 D CB 0.172 40.491 40.800 -0.802 0.000 1.098 205 D HN 0.820 nan 8.370 nan 0.000 0.509 206 S N 1.210 116.811 115.700 -0.165 0.000 5.518 206 S HA 0.032 4.502 4.470 0.001 0.000 0.155 206 S C -0.142 174.678 174.600 0.367 0.000 1.390 206 S CA -0.378 57.889 58.200 0.112 0.000 0.966 206 S CB 0.333 63.456 63.200 -0.128 0.000 1.978 206 S HN 0.102 nan 8.310 nan 0.000 0.624 207 V N 4.383 124.384 119.914 0.144 0.000 2.439 207 V HA 0.661 4.781 4.120 0.001 0.000 0.271 207 V C -0.759 175.550 176.094 0.357 0.000 1.040 207 V CA 0.552 62.951 62.300 0.166 0.000 1.002 207 V CB -0.832 31.022 31.823 0.052 0.000 1.000 207 V HN 1.171 nan 8.190 nan 0.000 0.477 208 F N 3.067 122.987 119.950 -0.050 0.000 3.180 208 F HA 0.693 5.220 4.527 0.001 0.000 0.332 208 F C -1.381 174.406 175.800 -0.021 0.000 1.054 208 F CA -0.934 57.047 58.000 -0.031 0.000 0.840 208 F CB 0.488 39.463 39.000 -0.042 0.000 1.788 208 F HN 0.589 nan 8.300 nan 0.000 0.435 209 E N 0.594 120.441 120.200 -0.588 0.000 2.650 209 E HA 0.281 4.632 4.350 0.001 0.000 0.297 209 E C -1.986 174.546 176.600 -0.113 0.000 1.131 209 E CA -0.531 55.465 56.400 -0.674 0.000 0.913 209 E CB 1.333 30.732 29.700 -0.502 0.000 1.181 209 E HN 0.780 nan 8.360 nan 0.000 0.440 210 Q N 2.069 121.869 119.800 -0.001 0.000 2.492 210 Q HA 0.267 4.607 4.340 0.001 0.000 0.238 210 Q C 0.521 176.520 176.000 -0.001 0.000 1.045 210 Q CA 0.940 56.778 55.803 0.058 0.000 0.934 210 Q CB 0.392 29.189 28.738 0.099 0.000 1.276 210 Q HN 0.838 nan 8.270 nan 0.000 0.521 211 N N -1.838 116.864 118.700 0.003 0.000 2.951 211 N HA -0.265 4.476 4.740 0.001 0.000 0.213 211 N C -0.643 174.828 175.510 -0.065 0.000 0.877 211 N CA 1.608 54.641 53.050 -0.027 0.000 1.042 211 N CB -0.819 37.665 38.487 -0.004 0.000 1.005 211 N HN 0.535 nan 8.380 nan 0.000 0.604 212 E N 0.551 120.713 120.200 -0.062 0.000 2.331 212 E HA 0.482 4.832 4.350 0.001 0.000 0.272 212 E C -0.156 176.415 176.600 -0.048 0.000 1.036 212 E CA -0.358 56.005 56.400 -0.062 0.000 0.864 212 E CB 0.695 30.349 29.700 -0.077 0.000 1.035 212 E HN 0.363 nan 8.360 nan 0.000 0.408 213 M N 3.849 123.426 119.600 -0.039 0.000 2.216 213 M HA 0.348 4.828 4.480 0.001 0.000 0.356 213 M C -0.623 175.687 176.300 0.016 0.000 1.205 213 M CA -0.388 54.900 55.300 -0.020 0.000 1.122 213 M CB 0.827 33.410 32.600 -0.027 0.000 1.571 213 M HN 0.327 nan 8.290 nan 0.000 0.464 214 I N 1.257 121.860 120.570 0.055 0.000 2.802 214 I HA 0.352 4.522 4.170 0.001 0.000 0.298 214 I C -0.824 175.372 176.117 0.132 0.000 1.176 214 I CA -0.837 60.508 61.300 0.075 0.000 1.025 214 I CB 2.036 40.072 38.000 0.060 0.000 1.243 214 I HN 0.528 nan 8.210 nan 0.000 0.424 215 D N 2.914 123.381 120.400 0.113 0.000 2.329 215 D HA 0.654 5.295 4.640 0.001 0.000 0.246 215 D C -0.072 176.309 176.300 0.135 0.000 1.111 215 D CA 0.049 54.142 54.000 0.154 0.000 0.941 215 D CB 1.451 42.297 40.800 0.077 0.000 1.169 215 D HN 0.660 nan 8.370 nan 0.000 0.441 216 A N 1.033 123.964 122.820 0.185 0.000 2.414 216 A HA 0.695 5.016 4.320 0.001 0.000 0.306 216 A C -1.004 176.578 177.584 -0.004 0.000 1.054 216 A CA -0.716 51.299 52.037 -0.037 0.000 0.724 216 A CB 1.084 19.834 19.000 -0.417 0.000 1.267 216 A HN 0.485 nan 8.150 nan 0.000 0.418 217 I N -1.581 118.940 120.570 -0.082 0.000 2.686 217 I HA 0.958 5.129 4.170 0.001 0.000 0.295 217 I C -0.435 175.600 176.117 -0.137 0.000 1.114 217 I CA -0.878 60.374 61.300 -0.080 0.000 1.038 217 I CB 0.974 38.929 38.000 -0.074 0.000 1.238 217 I HN 1.475 nan 8.210 nan 0.000 0.420 218 A N 4.101 126.851 122.820 -0.117 0.000 2.569 218 A HA 0.566 4.887 4.320 0.001 0.000 0.292 218 A C -1.530 176.004 177.584 -0.084 0.000 1.032 218 A CA -0.576 51.377 52.037 -0.139 0.000 0.669 218 A CB 0.818 19.669 19.000 -0.250 0.000 1.290 218 A HN 0.585 nan 8.150 nan 0.000 0.422 219 V N 1.504 121.386 119.914 -0.053 0.000 2.637 219 V HA 0.389 4.509 4.120 0.001 0.000 0.296 219 V C 1.307 177.382 176.094 -0.033 0.000 1.046 219 V CA 0.683 62.977 62.300 -0.010 0.000 1.066 219 V CB 1.354 33.186 31.823 0.015 0.000 0.968 219 V HN 1.042 nan 8.190 nan 0.000 0.483 220 T N 4.713 119.239 114.554 -0.048 0.000 2.860 220 T HA 0.289 4.640 4.350 0.001 0.000 0.299 220 T C -0.004 174.679 174.700 -0.028 0.000 1.045 220 T CA -0.693 61.349 62.100 -0.097 0.000 1.071 220 T CB 0.325 69.088 68.868 -0.175 0.000 0.985 220 T HN 0.738 nan 8.240 nan 0.000 0.537 221 K N 1.501 121.896 120.400 -0.008 0.000 2.118 221 K HA 0.801 5.122 4.320 0.001 0.000 0.267 221 K C 0.136 176.753 176.600 0.029 0.000 0.991 221 K CA -0.718 55.585 56.287 0.027 0.000 0.916 221 K CB 1.129 33.654 32.500 0.041 0.000 1.041 221 K HN 0.844 nan 8.250 nan 0.000 0.455 222 G N 0.399 109.233 108.800 0.056 0.000 2.338 222 G HA2 0.263 4.224 3.960 0.001 0.000 0.295 222 G HA3 0.263 4.224 3.960 0.001 0.000 0.295 222 G C -1.471 173.472 174.900 0.071 0.000 1.461 222 G CA -0.975 44.156 45.100 0.051 0.000 0.817 222 G HN 0.915 nan 8.290 nan 0.000 0.556 223 H N -0.561 118.539 119.070 0.049 0.000 2.509 223 H HA 0.724 5.281 4.556 0.001 0.000 0.360 223 H C 1.053 176.384 175.328 0.004 0.000 1.398 223 H CA 0.013 56.065 56.048 0.007 0.000 1.429 223 H CB 0.327 30.074 29.762 -0.024 0.000 1.611 223 H HN 0.844 nan 8.280 nan 0.000 0.606 224 G N -0.329 108.489 108.800 0.030 0.000 2.485 224 G HA2 0.269 4.229 3.960 0.001 0.000 0.260 224 G HA3 0.269 4.229 3.960 0.001 0.000 0.260 224 G C -0.446 174.380 174.900 -0.123 0.000 1.459 224 G CA -0.499 44.552 45.100 -0.082 0.000 1.060 224 G HN 0.633 nan 8.290 nan 0.000 0.546 225 F N -0.618 119.356 119.950 0.039 0.000 2.607 225 F HA 0.552 5.079 4.527 0.001 0.000 0.374 225 F C 0.254 176.082 175.800 0.048 0.000 1.104 225 F CA -0.768 57.245 58.000 0.021 0.000 1.296 225 F CB 0.504 39.507 39.000 0.006 0.000 1.085 225 F HN 0.447 nan 8.300 nan 0.000 0.584 226 E N 1.835 122.129 120.200 0.157 0.000 2.450 226 E HA 0.541 4.891 4.350 0.001 0.000 0.272 226 E C -0.340 176.242 176.600 -0.030 0.000 0.967 226 E CA -0.832 55.573 56.400 0.008 0.000 0.818 226 E CB 2.068 31.662 29.700 -0.175 0.000 1.401 226 E HN 0.892 nan 8.360 nan 0.000 0.450 227 G N -0.305 108.395 108.800 -0.166 0.000 2.588 227 G HA2 0.278 4.238 3.960 0.001 0.000 0.278 227 G HA3 0.278 4.238 3.960 0.001 0.000 0.278 227 G C 1.125 175.868 174.900 -0.261 0.000 1.307 227 G CA 0.241 45.264 45.100 -0.128 0.000 1.016 227 G HN 0.363 nan 8.290 nan 0.000 0.503 228 V N -1.518 118.291 119.914 -0.176 0.000 2.343 228 V HA -0.174 3.946 4.120 0.001 0.000 0.247 228 V C 2.877 178.509 176.094 -0.769 0.000 1.051 228 V CA 2.771 64.872 62.300 -0.332 0.000 1.036 228 V CB -1.816 30.165 31.823 0.263 0.000 0.654 228 V HN 0.879 nan 8.190 nan 0.000 0.451 229 T N 1.317 115.636 114.554 -0.391 0.000 2.652 229 T HA -0.255 4.095 4.350 0.001 0.000 0.267 229 T C 1.272 175.769 174.700 -0.339 0.000 1.039 229 T CA 1.867 63.773 62.100 -0.323 0.000 1.153 229 T CB -1.072 67.723 68.868 -0.121 0.000 0.863 229 T HN 0.950 nan 8.240 nan 0.000 0.428 230 H N 0.427 119.325 119.070 -0.287 0.000 2.423 230 H HA 0.727 5.284 4.556 0.001 0.000 0.227 230 H C 0.749 175.918 175.328 -0.266 0.000 1.596 230 H CA -1.069 54.844 56.048 -0.225 0.000 1.207 230 H CB 0.246 29.964 29.762 -0.073 0.000 1.595 230 H HN 0.076 nan 8.280 nan 0.000 0.534 231 R N 1.316 121.481 120.500 -0.558 0.000 2.792 231 R HA 0.222 4.563 4.340 0.001 0.000 0.100 231 R C -0.630 175.371 176.300 -0.499 0.000 0.904 231 R CA -0.504 55.280 56.100 -0.526 0.000 0.707 231 R CB -0.515 29.246 30.300 -0.898 0.000 0.663 231 R HN 0.551 nan 8.270 nan 0.000 0.354 232 W N 1.254 122.611 121.300 0.096 0.000 2.170 232 W HA 0.502 5.163 4.660 0.001 0.000 0.342 232 W C 0.438 177.016 176.519 0.099 0.000 1.294 232 W CA -0.396 57.028 57.345 0.132 0.000 1.246 232 W CB -0.079 29.469 29.460 0.146 0.000 1.156 232 W HN 0.487 nan 8.180 nan 0.000 0.572 233 G N 1.668 110.377 108.800 -0.152 0.000 2.441 233 G HA2 0.422 4.383 3.960 0.001 0.000 0.243 233 G HA3 0.422 4.383 3.960 0.001 0.000 0.243 233 G C -0.884 173.892 174.900 -0.205 0.000 1.281 233 G CA -0.094 44.887 45.100 -0.199 0.000 0.854 233 G HN 0.787 nan 8.290 nan 0.000 0.560 234 T N 0.167 114.529 114.554 -0.320 0.000 2.883 234 T HA 0.511 4.862 4.350 0.001 0.000 0.296 234 T C -0.423 174.145 174.700 -0.220 0.000 1.117 234 T CA -0.873 61.001 62.100 -0.376 0.000 1.006 234 T CB 1.242 70.077 68.868 -0.056 0.000 1.191 234 T HN 0.671 nan 8.240 nan 0.000 0.508 235 K N 2.478 122.763 120.400 -0.191 0.000 2.270 235 K HA 0.418 4.738 4.320 0.001 0.000 0.276 235 K C -0.359 176.222 176.600 -0.031 0.000 1.023 235 K CA -0.621 55.643 56.287 -0.038 0.000 0.955 235 K CB 0.612 33.132 32.500 0.034 0.000 0.975 235 K HN 0.507 nan 8.250 nan 0.000 0.471 236 K N 2.291 122.684 120.400 -0.012 0.000 2.148 236 K HA 0.517 4.838 4.320 0.001 0.000 0.239 236 K C 0.318 176.923 176.600 0.008 0.000 1.018 236 K CA -0.956 55.327 56.287 -0.006 0.000 0.923 236 K CB 0.191 32.690 32.500 -0.002 0.000 1.117 236 K HN 0.462 nan 8.250 nan 0.000 0.477 237 L N -3.339 117.892 121.223 0.013 0.000 1.485 237 L HA -0.165 4.176 4.340 0.001 0.000 0.352 237 L C -2.330 174.549 176.870 0.015 0.000 1.031 237 L CA -0.176 54.676 54.840 0.020 0.000 1.221 237 L CB -1.969 40.104 42.059 0.023 0.000 0.496 237 L HN 0.666 nan 8.230 nan 0.000 0.226 238 P HA 0.185 nan 4.420 nan 0.000 0.274 238 P C -0.711 176.590 177.300 0.002 0.000 1.256 238 P CA -0.527 62.579 63.100 0.010 0.000 0.795 238 P CB 0.363 32.066 31.700 0.006 0.000 1.038 239 R N 1.774 122.264 120.500 -0.017 0.000 2.404 239 R HA 0.155 4.495 4.340 0.001 0.000 0.315 239 R C -0.440 175.785 176.300 -0.125 0.000 1.032 239 R CA 0.421 56.451 56.100 -0.116 0.000 0.992 239 R CB -0.280 29.931 30.300 -0.147 0.000 0.959 239 R HN 0.491 nan 8.270 nan 0.000 0.428 240 K N 0.699 121.038 120.400 -0.102 0.000 2.977 240 K HA -0.050 4.271 4.320 0.001 0.000 0.272 240 K C 0.667 177.266 176.600 -0.002 0.000 2.836 240 K CA 0.560 56.821 56.287 -0.043 0.000 1.566 240 K CB -0.414 32.074 32.500 -0.020 0.000 3.066 240 K HN 0.456 nan 8.250 nan 0.000 0.372 241 T N 2.365 116.923 114.554 0.008 0.000 3.312 241 T HA 0.092 4.443 4.350 0.001 0.000 0.251 241 T C 1.074 175.797 174.700 0.040 0.000 1.012 241 T CA 0.344 62.455 62.100 0.019 0.000 0.925 241 T CB -0.588 68.284 68.868 0.007 0.000 1.049 241 T HN 0.438 nan 8.240 nan 0.000 0.583 242 H N 0.451 119.520 119.070 -0.001 0.000 2.357 242 H HA -0.019 4.538 4.556 0.001 0.000 0.301 242 H C 2.453 177.781 175.328 -0.001 0.000 1.082 242 H CA 0.738 56.786 56.048 -0.000 0.000 1.342 242 H CB -0.127 29.636 29.762 0.001 0.000 1.389 242 H HN 0.178 nan 8.280 nan 0.000 0.511 243 R N 2.849 123.365 120.500 0.026 0.000 2.081 243 R HA 0.002 4.343 4.340 0.001 0.000 0.235 243 R C 1.221 177.517 176.300 -0.007 0.000 1.131 243 R CA 1.080 57.165 56.100 -0.025 0.000 0.960 243 R CB -1.468 28.834 30.300 0.003 0.000 0.856 243 R HN 0.374 nan 8.270 nan 0.000 0.436 244 G N 1.900 110.704 108.800 0.008 0.000 2.653 244 G HA2 0.370 4.330 3.960 0.001 0.000 0.265 244 G HA3 0.370 4.330 3.960 0.001 0.000 0.265 244 G C -0.031 174.870 174.900 0.002 0.000 1.237 244 G CA -0.723 44.379 45.100 0.004 0.000 0.946 244 G HN 0.057 nan 8.290 nan 0.000 0.522 245 L N 0.129 121.353 121.223 0.000 0.000 2.464 245 L HA 0.238 4.579 4.340 0.001 0.000 0.264 245 L C 1.191 178.058 176.870 -0.005 0.000 1.199 245 L CA -0.430 54.408 54.840 -0.003 0.000 0.818 245 L CB 0.435 42.493 42.059 -0.002 0.000 1.102 245 L HN 0.480 nan 8.230 nan 0.000 0.473 246 R N 3.162 123.655 120.500 -0.012 0.000 2.458 246 R HA 0.044 4.384 4.340 0.001 0.000 0.303 246 R C -0.533 175.761 176.300 -0.009 0.000 1.013 246 R CA -0.036 56.056 56.100 -0.013 0.000 1.026 246 R CB 0.113 30.396 30.300 -0.029 0.000 0.948 246 R HN 0.553 nan 8.270 nan 0.000 0.417 247 K N 3.818 124.216 120.400 -0.003 0.000 2.426 247 K HA 0.258 4.578 4.320 0.001 0.000 0.254 247 K C -0.677 175.922 176.600 -0.000 0.000 0.936 247 K CA -0.814 55.472 56.287 -0.002 0.000 0.801 247 K CB 1.385 33.879 32.500 -0.010 0.000 1.139 247 K HN 0.150 nan 8.250 nan 0.000 0.424 248 V N 1.820 121.738 119.914 0.006 0.000 3.051 248 V HA 0.284 4.404 4.120 0.001 0.000 0.306 248 V C 1.102 177.186 176.094 -0.018 0.000 1.083 248 V CA -0.266 62.035 62.300 0.002 0.000 1.104 248 V CB 0.930 32.753 31.823 0.001 0.000 1.027 248 V HN 0.976 nan 8.190 nan 0.000 0.483 249 A N 2.138 124.951 122.820 -0.012 0.000 2.409 249 A HA 0.224 4.545 4.320 0.001 0.000 0.246 249 A C 0.788 178.345 177.584 -0.045 0.000 1.099 249 A CA 0.199 52.223 52.037 -0.021 0.000 0.789 249 A CB -0.199 18.796 19.000 -0.009 0.000 1.053 249 A HN 1.443 nan 8.150 nan 0.000 0.503 250 C N -0.197 119.069 119.300 -0.057 0.000 2.597 250 C HA 0.366 4.827 4.460 0.001 0.000 0.412 250 C C 0.423 175.352 174.990 -0.101 0.000 1.348 250 C CA -0.651 58.317 59.018 -0.084 0.000 1.769 250 C CB -1.715 25.967 27.740 -0.097 0.000 2.641 250 C HN 0.506 nan 8.230 nan 0.000 0.612 251 I N 4.733 125.232 120.570 -0.118 0.000 2.282 251 I HA 0.523 4.694 4.170 0.001 0.000 0.290 251 I C 1.126 177.146 176.117 -0.161 0.000 1.090 251 I CA 1.150 62.385 61.300 -0.108 0.000 1.231 251 I CB -0.203 37.736 38.000 -0.103 0.000 1.434 251 I HN 1.342 nan 8.210 nan 0.000 0.487 252 G N 4.920 113.590 108.800 -0.216 0.000 2.854 252 G HA2 0.141 4.101 3.960 0.001 0.000 0.686 252 G HA3 0.141 4.101 3.960 0.001 0.000 0.686 252 G C -0.701 173.690 174.900 -0.848 0.000 1.202 252 G CA -0.334 44.464 45.100 -0.503 0.000 0.878 252 G HN 1.083 nan 8.290 nan 0.000 0.583 253 A N 3.067 125.145 122.820 -1.236 0.000 2.456 253 A HA 0.935 5.255 4.320 0.001 0.000 0.288 253 A C -0.054 177.002 177.584 -0.879 0.000 1.042 253 A CA 0.484 51.984 52.037 -0.894 0.000 0.738 253 A CB 0.879 19.655 19.000 -0.373 0.000 1.266 253 A HN 2.387 nan 8.150 nan 0.000 0.407 254 W N 0.612 121.909 121.300 -0.006 0.000 2.589 254 W HA 0.069 4.729 4.660 0.001 0.000 0.405 254 W C 0.587 177.109 176.519 0.005 0.000 0.745 254 W CA 0.161 57.513 57.345 0.011 0.000 1.538 254 W CB -0.496 28.981 29.460 0.028 0.000 1.264 254 W HN 0.754 nan 8.180 nan 0.000 0.656 255 H N 1.870 121.317 119.070 0.629 0.000 2.270 255 H HA 0.103 4.659 4.556 0.001 0.000 0.299 255 H C -1.483 174.035 175.328 0.317 0.000 1.077 255 H CA 2.063 58.285 56.048 0.291 0.000 1.294 255 H CB -1.300 28.495 29.762 0.055 0.000 1.371 255 H HN -0.170 nan 8.280 nan 0.000 0.491 256 P HA 0.073 nan 4.420 nan 0.000 0.276 256 P C -0.120 177.271 177.300 0.152 0.000 1.235 256 P CA 0.501 63.762 63.100 0.268 0.000 0.772 256 P CB 1.120 32.892 31.700 0.120 0.000 0.871 257 A N 3.931 126.724 122.820 -0.045 0.000 1.898 257 A HA -0.117 4.203 4.320 0.001 0.000 0.216 257 A C 0.848 178.402 177.584 -0.050 0.000 1.181 257 A CA 1.292 53.301 52.037 -0.046 0.000 0.620 257 A CB -1.525 17.473 19.000 -0.003 0.000 0.819 257 A HN 0.787 nan 8.150 nan 0.000 0.442 258 H N -2.321 116.793 119.070 0.073 0.000 2.547 258 H HA 0.617 5.173 4.556 0.001 0.000 0.362 258 H C -0.472 174.936 175.328 0.134 0.000 1.181 258 H CA -0.453 55.641 56.048 0.076 0.000 1.376 258 H CB 0.846 30.652 29.762 0.073 0.000 1.488 258 H HN 0.118 nan 8.280 nan 0.000 0.583 259 V N 4.815 124.903 119.914 0.290 0.000 2.448 259 V HA 0.080 4.201 4.120 0.001 0.000 0.295 259 V C 0.916 177.177 176.094 0.278 0.000 1.025 259 V CA -0.925 61.556 62.300 0.303 0.000 0.859 259 V CB 1.282 33.271 31.823 0.277 0.000 0.988 259 V HN 1.048 nan 8.190 nan 0.000 0.431 260 M N 6.999 126.679 119.600 0.134 0.000 2.132 260 M HA -0.018 4.463 4.480 0.001 0.000 0.263 260 M C 1.468 177.327 176.300 -0.734 0.000 1.065 260 M CA 2.880 58.024 55.300 -0.260 0.000 1.122 260 M CB -0.579 31.940 32.600 -0.136 0.000 1.365 260 M HN 1.063 nan 8.290 nan 0.000 0.411 261 W N -2.639 118.711 121.300 0.083 0.000 0.426 261 W HA -0.376 4.284 4.660 0.001 0.000 0.214 261 W C 0.723 177.230 176.519 -0.020 0.000 0.914 261 W CA 1.114 58.473 57.345 0.023 0.000 0.347 261 W CB -2.837 26.600 29.460 -0.038 0.000 1.904 261 W HN 0.486 nan 8.180 nan 0.000 1.103 262 S N 1.196 117.076 115.700 0.299 0.000 3.521 262 S HA -0.164 4.307 4.470 0.001 0.000 0.328 262 S C -0.122 174.693 174.600 0.359 0.000 1.165 262 S CA 2.283 60.667 58.200 0.307 0.000 0.941 262 S CB -1.821 61.422 63.200 0.070 0.000 0.951 262 S HN 1.813 nan 8.310 nan 0.000 0.539 263 V N -2.055 118.150 119.914 0.486 0.000 2.567 263 V HA 0.879 4.999 4.120 0.001 0.000 0.298 263 V C 0.285 175.955 176.094 -0.707 0.000 1.047 263 V CA -0.288 61.936 62.300 -0.127 0.000 0.880 263 V CB 0.537 32.339 31.823 -0.035 0.000 1.009 263 V HN 1.855 nan 8.190 nan 0.000 0.429 264 A N 3.286 125.363 122.820 -1.239 0.000 1.613 264 A HA -0.135 4.185 4.320 0.001 0.000 0.217 264 A C 0.354 177.180 177.584 -1.264 0.000 1.219 264 A CA 1.686 52.535 52.037 -1.981 0.000 0.709 264 A CB -0.814 17.691 19.000 -0.825 0.000 1.177 264 A HN 1.545 nan 8.150 nan 0.000 0.230 265 R N 1.752 121.547 120.500 -1.175 0.000 2.795 265 R HA 0.710 5.051 4.340 0.001 0.000 0.275 265 R C 0.214 176.562 176.300 0.080 0.000 0.981 265 R CA -0.156 55.597 56.100 -0.580 0.000 0.917 265 R CB 1.624 31.278 30.300 -1.077 0.000 1.202 265 R HN 1.492 nan 8.270 nan 0.000 0.469 266 A N 1.278 124.139 122.820 0.069 0.000 2.386 266 A HA 0.627 4.948 4.320 0.001 0.000 0.248 266 A C 0.173 177.824 177.584 0.112 0.000 1.082 266 A CA 0.676 52.784 52.037 0.118 0.000 0.789 266 A CB 0.561 19.594 19.000 0.055 0.000 1.025 266 A HN 0.948 nan 8.150 nan 0.000 0.490 267 G N 0.229 109.125 108.800 0.161 0.000 2.325 267 G HA2 0.480 4.441 3.960 0.001 0.000 0.295 267 G HA3 0.480 4.441 3.960 0.001 0.000 0.295 267 G C -1.047 173.964 174.900 0.185 0.000 1.274 267 G CA -0.219 44.975 45.100 0.158 0.000 0.857 267 G HN 1.155 nan 8.290 nan 0.000 0.499 268 Q N 0.364 120.229 119.800 0.108 0.000 2.421 268 Q HA 0.533 4.873 4.340 0.001 0.000 0.255 268 Q C 0.281 176.320 176.000 0.065 0.000 1.013 268 Q CA 0.060 55.884 55.803 0.035 0.000 0.895 268 Q CB 1.327 29.955 28.738 -0.183 0.000 1.271 268 Q HN 0.957 nan 8.270 nan 0.000 0.460 269 R N -0.100 120.442 120.500 0.071 0.000 3.270 269 R HA 0.755 5.096 4.340 0.001 0.000 0.252 269 R C 0.317 176.743 176.300 0.209 0.000 1.331 269 R CA -0.363 55.825 56.100 0.147 0.000 1.028 269 R CB -0.396 29.825 30.300 -0.133 0.000 1.450 269 R HN 0.896 nan 8.270 nan 0.000 0.471 270 G N 0.077 108.869 108.800 -0.014 0.000 2.528 270 G HA2 -0.317 3.644 3.960 0.001 0.000 0.262 270 G HA3 -0.317 3.644 3.960 0.001 0.000 0.262 270 G C -0.322 174.618 174.900 0.066 0.000 1.200 270 G CA 1.088 46.203 45.100 0.025 0.000 0.951 270 G HN 1.584 nan 8.290 nan 0.000 0.566 271 Y N -0.886 119.413 120.300 -0.002 0.000 3.424 271 Y HA 0.038 4.588 4.550 0.001 0.000 0.384 271 Y C 0.330 176.255 175.900 0.041 0.000 1.045 271 Y CA 2.072 60.178 58.100 0.011 0.000 1.386 271 Y CB -0.926 37.518 38.460 -0.026 0.000 0.944 271 Y HN 1.740 nan 8.280 nan 0.000 0.582 272 H N -1.182 117.563 119.070 -0.542 0.000 4.574 272 H HA 0.585 5.141 4.556 0.001 0.000 0.390 272 H C -1.160 174.024 175.328 -0.240 0.000 1.194 272 H CA -0.039 55.541 56.048 -0.780 0.000 0.598 272 H CB 0.880 30.347 29.762 -0.492 0.000 1.230 272 H HN 0.980 nan 8.280 nan 0.000 0.715 273 S N 0.372 116.153 115.700 0.135 0.000 3.810 273 S HA 0.260 4.731 4.470 0.001 0.000 0.167 273 S C -2.038 172.660 174.600 0.163 0.000 0.781 273 S CA -0.454 57.801 58.200 0.092 0.000 0.772 273 S CB -0.227 63.005 63.200 0.053 0.000 0.986 273 S HN 0.785 nan 8.310 nan 0.000 0.666 274 R N -0.045 120.512 120.500 0.095 0.000 2.643 274 R HA 0.805 5.145 4.340 0.001 0.000 0.269 274 R C -0.642 175.653 176.300 -0.008 0.000 1.037 274 R CA -0.750 55.391 56.100 0.068 0.000 0.894 274 R CB 0.425 30.768 30.300 0.071 0.000 1.238 274 R HN 0.313 nan 8.270 nan 0.000 0.459 275 T N -0.129 114.431 114.554 0.010 0.000 2.881 275 T HA 0.656 5.007 4.350 0.001 0.000 0.278 275 T C -0.466 174.248 174.700 0.023 0.000 0.982 275 T CA -0.164 61.943 62.100 0.010 0.000 0.989 275 T CB 0.541 69.413 68.868 0.006 0.000 1.058 275 T HN 0.577 nan 8.240 nan 0.000 0.529 276 S N 0.842 116.584 115.700 0.070 0.000 2.600 276 S HA 0.710 5.181 4.470 0.001 0.000 0.300 276 S C -0.828 173.773 174.600 0.002 0.000 1.087 276 S CA -0.703 57.505 58.200 0.013 0.000 0.965 276 S CB 1.076 64.278 63.200 0.003 0.000 1.089 276 S HN 0.632 nan 8.310 nan 0.000 0.496 277 I N 1.285 121.804 120.570 -0.086 0.000 2.603 277 I HA 0.392 4.563 4.170 0.001 0.000 0.300 277 I C -0.347 175.714 176.117 -0.093 0.000 1.017 277 I CA -0.759 60.519 61.300 -0.036 0.000 1.098 277 I CB 1.504 39.493 38.000 -0.017 0.000 1.279 277 I HN 0.773 nan 8.210 nan 0.000 0.437 278 N N 2.986 121.673 118.700 -0.022 0.000 2.714 278 N HA -0.182 4.559 4.740 0.001 0.000 0.253 278 N C -0.577 174.894 175.510 -0.065 0.000 1.024 278 N CA 0.180 53.209 53.050 -0.034 0.000 0.726 278 N CB -1.113 37.342 38.487 -0.054 0.000 0.908 278 N HN 0.521 nan 8.380 nan 0.000 0.542 279 H N 0.895 119.939 119.070 -0.044 0.000 2.722 279 H HA 0.172 4.728 4.556 0.001 0.000 0.328 279 H C 0.708 175.975 175.328 -0.101 0.000 1.067 279 H CA 0.151 56.162 56.048 -0.062 0.000 1.447 279 H CB 0.874 30.613 29.762 -0.037 0.000 1.469 279 H HN 0.179 nan 8.280 nan 0.000 0.544 280 K N 2.538 122.897 120.400 -0.068 0.000 2.154 280 K HA 0.286 4.606 4.320 0.001 0.000 0.264 280 K C 0.081 176.552 176.600 -0.215 0.000 1.008 280 K CA -0.396 55.761 56.287 -0.217 0.000 0.937 280 K CB 1.268 33.484 32.500 -0.472 0.000 1.002 280 K HN 0.435 nan 8.250 nan 0.000 0.469 281 I N 3.602 124.066 120.570 -0.177 0.000 2.428 281 I HA 0.080 4.250 4.170 0.001 0.000 0.279 281 I C -0.171 175.909 176.117 -0.062 0.000 1.040 281 I CA -0.468 60.785 61.300 -0.078 0.000 1.171 281 I CB 0.331 38.342 38.000 0.017 0.000 1.312 281 I HN 0.679 nan 8.210 nan 0.000 0.470 282 Y N 5.873 126.193 120.300 0.032 0.000 2.181 282 Y HA 0.035 4.585 4.550 0.001 0.000 0.288 282 Y C 1.378 177.291 175.900 0.022 0.000 1.146 282 Y CA 1.150 59.259 58.100 0.015 0.000 1.164 282 Y CB -0.059 38.398 38.460 -0.005 0.000 0.982 282 Y HN 0.410 nan 8.280 nan 0.000 0.515 283 R N -0.868 119.743 120.500 0.185 0.000 2.912 283 R HA 0.666 5.007 4.340 0.001 0.000 0.262 283 R C -1.227 175.154 176.300 0.136 0.000 1.057 283 R CA -0.870 55.309 56.100 0.132 0.000 0.981 283 R CB 2.256 32.599 30.300 0.070 0.000 1.201 283 R HN -0.220 nan 8.270 nan 0.000 0.484 284 V N -0.671 119.328 119.914 0.142 0.000 3.102 284 V HA 0.857 4.977 4.120 0.001 0.000 0.312 284 V C 0.223 176.400 176.094 0.138 0.000 1.135 284 V CA -0.505 61.885 62.300 0.151 0.000 1.022 284 V CB 2.265 34.203 31.823 0.192 0.000 1.056 284 V HN 1.033 nan 8.190 nan 0.000 0.436 285 G N 1.106 109.995 108.800 0.148 0.000 2.494 285 G HA2 0.727 4.687 3.960 0.001 0.000 0.308 285 G HA3 0.727 4.687 3.960 0.001 0.000 0.308 285 G C -1.635 173.370 174.900 0.174 0.000 1.263 285 G CA 0.114 45.342 45.100 0.213 0.000 0.840 285 G HN 0.829 nan 8.290 nan 0.000 0.479 286 K N -2.762 117.777 120.400 0.233 0.000 2.303 286 K HA 0.702 5.023 4.320 0.001 0.000 0.258 286 K C 0.468 177.069 176.600 0.002 0.000 0.846 286 K CA 0.301 56.613 56.287 0.043 0.000 0.686 286 K CB 0.870 33.387 32.500 0.029 0.000 1.425 286 K HN 1.638 nan 8.250 nan 0.000 0.345 287 G N -0.488 108.281 108.800 -0.052 0.000 2.626 287 G HA2 0.148 4.109 3.960 0.001 0.000 0.193 287 G HA3 0.148 4.109 3.960 0.001 0.000 0.193 287 G C -0.704 174.196 174.900 -0.001 0.000 1.195 287 G CA -0.087 44.986 45.100 -0.045 0.000 0.864 287 G HN 0.439 nan 8.290 nan 0.000 0.790 288 D N 1.914 122.310 120.400 -0.008 0.000 2.382 288 D HA 0.265 4.905 4.640 0.001 0.000 0.240 288 D C -0.503 175.807 176.300 0.017 0.000 1.146 288 D CA 0.208 54.209 54.000 0.002 0.000 0.897 288 D CB 1.067 41.865 40.800 -0.002 0.000 1.197 288 D HN 0.020 nan 8.370 nan 0.000 0.432 289 D N 1.789 122.198 120.400 0.014 0.000 2.308 289 D HA 0.250 4.891 4.640 0.001 0.000 0.251 289 D C 0.022 176.330 176.300 0.014 0.000 1.127 289 D CA 0.168 54.175 54.000 0.012 0.000 0.876 289 D CB 0.906 41.706 40.800 -0.001 0.000 1.176 289 D HN 0.156 nan 8.370 nan 0.000 0.446 290 E N 0.448 120.658 120.200 0.015 0.000 2.304 290 E HA 0.655 5.005 4.350 0.001 0.000 0.277 290 E C -1.217 175.391 176.600 0.013 0.000 0.898 290 E CA -0.847 55.563 56.400 0.017 0.000 0.764 290 E CB 2.392 32.106 29.700 0.024 0.000 1.216 290 E HN 0.416 nan 8.360 nan 0.000 0.419 291 A N 2.561 125.387 122.820 0.010 0.000 2.572 291 A HA 0.466 4.787 4.320 0.001 0.000 0.295 291 A C 0.347 177.939 177.584 0.013 0.000 1.072 291 A CA -0.632 51.410 52.037 0.007 0.000 0.691 291 A CB 1.103 20.097 19.000 -0.010 0.000 1.291 291 A HN 0.483 nan 8.150 nan 0.000 0.404 292 N N 0.502 119.211 118.700 0.016 0.000 2.142 292 N HA -0.006 4.735 4.740 0.001 0.000 0.186 292 N C 0.943 176.463 175.510 0.018 0.000 1.023 292 N CA 1.835 54.896 53.050 0.019 0.000 0.852 292 N CB 0.076 38.575 38.487 0.020 0.000 0.998 292 N HN 0.851 nan 8.380 nan 0.000 0.424 293 G N -1.100 107.709 108.800 0.015 0.000 3.140 293 G HA2 0.659 4.620 3.960 0.001 0.000 0.271 293 G HA3 0.659 4.620 3.960 0.001 0.000 0.271 293 G C -1.141 173.768 174.900 0.015 0.000 1.370 293 G CA -0.183 44.928 45.100 0.017 0.000 1.014 293 G HN 0.240 nan 8.290 nan 0.000 0.541 294 A N -0.700 122.136 122.820 0.027 0.000 2.498 294 A HA 0.614 4.934 4.320 0.001 0.000 0.239 294 A C 0.534 178.110 177.584 -0.014 0.000 1.068 294 A CA 0.696 52.757 52.037 0.040 0.000 0.766 294 A CB -0.044 19.005 19.000 0.082 0.000 1.003 294 A HN 0.802 nan 8.150 nan 0.000 0.497 295 T N 0.579 115.074 114.554 -0.098 0.000 2.654 295 T HA 0.467 4.817 4.350 0.001 0.000 0.289 295 T C 0.361 174.921 174.700 -0.232 0.000 1.062 295 T CA -0.412 61.614 62.100 -0.124 0.000 1.041 295 T CB 0.867 69.673 68.868 -0.104 0.000 1.417 295 T HN 0.640 nan 8.240 nan 0.000 0.510 296 S N 0.133 115.738 115.700 -0.159 0.000 2.580 296 S HA 0.502 4.972 4.470 0.001 0.000 0.266 296 S C -0.803 173.644 174.600 -0.255 0.000 1.354 296 S CA -0.083 58.039 58.200 -0.130 0.000 1.008 296 S CB -0.064 63.102 63.200 -0.057 0.000 0.898 296 S HN 0.411 nan 8.310 nan 0.000 0.555 297 F N -0.189 119.762 119.950 0.001 0.000 2.979 297 F HA 0.364 4.892 4.527 0.001 0.000 0.370 297 F C 0.251 176.053 175.800 0.003 0.000 1.320 297 F CA -0.806 57.196 58.000 0.003 0.000 1.095 297 F CB 0.251 39.252 39.000 0.002 0.000 1.553 297 F HN 0.401 nan 8.300 nan 0.000 0.493 298 D N 0.837 121.302 120.400 0.108 0.000 2.723 298 D HA -0.189 4.452 4.640 0.001 0.000 0.236 298 D C -0.625 175.696 176.300 0.035 0.000 1.138 298 D CA 0.478 54.511 54.000 0.054 0.000 0.676 298 D CB -1.013 39.813 40.800 0.043 0.000 1.069 298 D HN 0.514 nan 8.370 nan 0.000 0.430 299 R N -1.662 118.858 120.500 0.034 0.000 2.974 299 R HA -0.181 4.159 4.340 0.001 0.000 0.258 299 R C 1.021 177.330 176.300 0.015 0.000 0.892 299 R CA 1.196 57.308 56.100 0.021 0.000 0.664 299 R CB -2.307 28.003 30.300 0.017 0.000 1.478 299 R HN 0.580 nan 8.270 nan 0.000 0.498 300 T N -1.588 112.970 114.554 0.007 0.000 2.773 300 T HA 0.411 4.762 4.350 0.001 0.000 0.337 300 T C 0.817 175.526 174.700 0.015 0.000 1.086 300 T CA 0.066 62.170 62.100 0.006 0.000 0.998 300 T CB 1.046 69.910 68.868 -0.007 0.000 1.281 300 T HN 0.563 nan 8.240 nan 0.000 0.525 301 K N -0.843 119.571 120.400 0.024 0.000 2.307 301 K HA 0.515 4.835 4.320 0.001 0.000 0.239 301 K C -0.237 176.406 176.600 0.071 0.000 1.083 301 K CA -1.318 54.992 56.287 0.039 0.000 0.913 301 K CB 0.586 33.114 32.500 0.045 0.000 1.322 301 K HN 0.575 nan 8.250 nan 0.000 0.514 302 K N 0.406 120.873 120.400 0.113 0.000 2.494 302 K HA -0.062 4.258 4.320 0.001 0.000 0.273 302 K C 0.576 177.334 176.600 0.263 0.000 0.970 302 K CA 0.764 57.204 56.287 0.254 0.000 0.963 302 K CB 0.575 33.320 32.500 0.408 0.000 0.913 302 K HN 0.781 nan 8.250 nan 0.000 0.502 303 T N 1.120 115.854 114.554 0.299 0.000 2.737 303 T HA 0.029 4.380 4.350 0.001 0.000 0.265 303 T C 0.719 175.391 174.700 -0.046 0.000 1.038 303 T CA 0.814 62.957 62.100 0.072 0.000 1.144 303 T CB -0.095 68.780 68.868 0.010 0.000 0.866 303 T HN 0.549 nan 8.240 nan 0.000 0.434 304 I N 1.995 122.410 120.570 -0.258 0.000 2.428 304 I HA 0.347 4.518 4.170 0.001 0.000 0.279 304 I C -1.026 175.013 176.117 -0.130 0.000 1.040 304 I CA -0.410 60.709 61.300 -0.302 0.000 1.171 304 I CB 1.749 39.452 38.000 -0.495 0.000 1.312 304 I HN 0.072 nan 8.210 nan 0.000 0.470 305 T N 5.628 120.197 114.554 0.024 0.000 3.172 305 T HA 0.347 4.698 4.350 0.001 0.000 0.320 305 T C -2.719 172.013 174.700 0.053 0.000 1.085 305 T CA -1.176 60.981 62.100 0.094 0.000 1.052 305 T CB 2.397 71.381 68.868 0.194 0.000 1.107 305 T HN 0.068 nan 8.240 nan 0.000 0.458 306 P HA 0.375 nan 4.420 nan 0.000 0.272 306 P C -0.374 176.997 177.300 0.118 0.000 1.223 306 P CA -0.664 62.480 63.100 0.073 0.000 0.784 306 P CB 0.414 32.174 31.700 0.101 0.000 0.923 307 M N 1.464 121.098 119.600 0.056 0.000 2.248 307 M HA 0.334 4.815 4.480 0.001 0.000 0.337 307 M C 1.548 177.889 176.300 0.068 0.000 1.121 307 M CA 1.386 56.714 55.300 0.047 0.000 1.155 307 M CB -0.914 31.689 32.600 0.006 0.000 1.514 307 M HN 0.719 nan 8.290 nan 0.000 0.452 308 G N 0.684 109.530 108.800 0.076 0.000 2.175 308 G HA2 0.080 4.041 3.960 0.001 0.000 0.244 308 G HA3 0.080 4.041 3.960 0.001 0.000 0.244 308 G C 0.610 175.562 174.900 0.087 0.000 0.982 308 G CA 0.012 45.174 45.100 0.104 0.000 0.641 308 G HN 1.631 nan 8.290 nan 0.000 0.527 309 G N -1.335 107.533 108.800 0.113 0.000 2.796 309 G HA2 0.251 4.212 3.960 0.001 0.000 0.571 309 G HA3 0.251 4.212 3.960 0.001 0.000 0.571 309 G C -0.537 174.477 174.900 0.190 0.000 1.370 309 G CA 0.068 45.237 45.100 0.115 0.000 0.856 309 G HN 1.626 nan 8.290 nan 0.000 0.538 310 F N 0.643 120.603 119.950 0.018 0.000 2.507 310 F HA 0.651 5.179 4.527 0.001 0.000 0.325 310 F C 1.103 176.879 175.800 -0.041 0.000 1.116 310 F CA 0.522 58.528 58.000 0.010 0.000 0.930 310 F CB 1.504 40.524 39.000 0.034 0.000 1.146 310 F HN 1.266 nan 8.300 nan 0.000 0.447 311 V N 4.152 123.199 119.914 -1.444 0.000 0.725 311 V HA -0.437 3.683 4.120 0.001 0.000 0.097 311 V C 1.720 177.514 176.094 -0.501 0.000 0.766 311 V CA 1.008 62.882 62.300 -0.710 0.000 3.094 311 V CB -1.116 30.490 31.823 -0.362 0.000 0.229 311 V HN 0.985 nan 8.190 nan 0.000 0.065 312 H N -0.211 118.363 119.070 -0.828 0.000 2.353 312 H HA -0.052 4.505 4.556 0.001 0.000 0.300 312 H C 0.309 175.109 175.328 -0.878 0.000 1.090 312 H CA 2.018 57.574 56.048 -0.821 0.000 1.327 312 H CB 0.052 29.342 29.762 -0.787 0.000 1.383 312 H HN 0.651 nan 8.280 nan 0.000 0.508 313 Y N 0.286 120.653 120.300 0.111 0.000 2.342 313 Y HA 0.481 5.032 4.550 0.001 0.000 0.338 313 Y C 0.724 176.668 175.900 0.075 0.000 0.965 313 Y CA -0.844 57.300 58.100 0.073 0.000 1.159 313 Y CB 0.844 39.344 38.460 0.068 0.000 1.157 313 Y HN -0.000 nan 8.280 nan 0.000 0.486 314 G N 1.836 110.699 108.800 0.104 0.000 2.666 314 G HA2 0.351 4.311 3.960 0.001 0.000 0.207 314 G HA3 0.351 4.311 3.960 0.001 0.000 0.207 314 G C -0.613 174.376 174.900 0.148 0.000 1.481 314 G CA -0.984 44.177 45.100 0.100 0.000 1.071 314 G HN 0.794 nan 8.290 nan 0.000 0.572 315 E N -0.968 119.306 120.200 0.124 0.000 3.699 315 E HA -0.118 4.232 4.350 0.001 0.000 0.324 315 E C -0.487 176.176 176.600 0.104 0.000 0.801 315 E CA 0.860 57.328 56.400 0.114 0.000 1.045 315 E CB -0.368 29.377 29.700 0.075 0.000 1.006 315 E HN 0.364 nan 8.360 nan 0.000 0.519 316 I N 2.437 123.080 120.570 0.122 0.000 2.530 316 I HA 0.342 4.512 4.170 0.001 0.000 0.297 316 I C 0.868 176.963 176.117 -0.037 0.000 1.011 316 I CA -0.860 60.459 61.300 0.031 0.000 1.107 316 I CB 1.813 39.883 38.000 0.116 0.000 1.285 316 I HN 0.588 nan 8.210 nan 0.000 0.436 317 K N 4.133 124.427 120.400 -0.177 0.000 2.603 317 K HA 0.173 4.494 4.320 0.001 0.000 0.202 317 K C -0.853 175.619 176.600 -0.214 0.000 1.279 317 K CA 0.092 56.301 56.287 -0.130 0.000 1.056 317 K CB 0.415 32.884 32.500 -0.052 0.000 1.062 317 K HN 0.849 nan 8.250 nan 0.000 0.606 318 N N -0.032 118.438 118.700 -0.383 0.000 3.283 318 N HA 0.097 4.838 4.740 0.001 0.000 0.338 318 N C -1.159 174.057 175.510 -0.489 0.000 1.517 318 N CA -0.398 52.461 53.050 -0.319 0.000 0.733 318 N CB -0.441 37.929 38.487 -0.195 0.000 1.797 318 N HN -0.068 nan 8.380 nan 0.000 0.637 319 D N -0.408 119.830 120.400 -0.270 0.000 2.648 319 D HA 0.103 4.743 4.640 0.001 0.000 0.229 319 D C -0.828 175.337 176.300 -0.225 0.000 1.119 319 D CA 0.640 54.529 54.000 -0.186 0.000 0.850 319 D CB -0.288 40.453 40.800 -0.100 0.000 1.169 319 D HN 0.315 nan 8.370 nan 0.000 0.489 320 F N 0.830 120.776 119.950 -0.007 0.000 2.679 320 F HA 0.633 5.160 4.527 0.001 0.000 0.341 320 F C -0.089 175.718 175.800 0.012 0.000 1.095 320 F CA -1.261 56.742 58.000 0.004 0.000 1.004 320 F CB 1.309 40.314 39.000 0.007 0.000 1.388 320 F HN 0.180 nan 8.300 nan 0.000 0.505 321 I N 1.777 122.530 120.570 0.305 0.000 2.775 321 I HA 0.332 4.503 4.170 0.001 0.000 0.295 321 I C -1.193 174.991 176.117 0.112 0.000 1.287 321 I CA -0.589 60.814 61.300 0.171 0.000 1.029 321 I CB 2.081 40.164 38.000 0.138 0.000 1.282 321 I HN 0.547 nan 8.210 nan 0.000 0.426 322 M N 5.672 125.316 119.600 0.073 0.000 2.181 322 M HA 0.529 5.009 4.480 0.001 0.000 0.323 322 M C -1.667 174.673 176.300 0.066 0.000 1.004 322 M CA -0.672 54.654 55.300 0.043 0.000 0.941 322 M CB 1.831 34.451 32.600 0.033 0.000 1.579 322 M HN 0.376 nan 8.290 nan 0.000 0.427 323 V N 7.832 127.779 119.914 0.055 0.000 2.305 323 V HA 0.361 4.482 4.120 0.001 0.000 0.275 323 V C -0.188 175.961 176.094 0.091 0.000 1.020 323 V CA -0.750 61.577 62.300 0.046 0.000 0.811 323 V CB 0.903 32.719 31.823 -0.011 0.000 1.031 323 V HN 0.892 nan 8.190 nan 0.000 0.439 324 K N 4.993 125.446 120.400 0.088 0.000 2.508 324 K HA 0.103 4.423 4.320 0.001 0.000 0.273 324 K C 0.642 177.313 176.600 0.120 0.000 0.964 324 K CA 0.977 57.360 56.287 0.160 0.000 0.948 324 K CB -0.136 32.574 32.500 0.350 0.000 0.917 324 K HN 1.895 nan 8.250 nan 0.000 0.512 325 G N 1.719 110.583 108.800 0.106 0.000 2.370 325 G HA2 -0.291 3.669 3.960 0.001 0.000 0.293 325 G HA3 -0.291 3.669 3.960 0.001 0.000 0.293 325 G C 0.535 175.488 174.900 0.088 0.000 0.992 325 G CA 0.076 45.215 45.100 0.066 0.000 1.247 325 G HN 1.229 nan 8.290 nan 0.000 0.505 326 C N 0.608 119.963 119.300 0.093 0.000 2.596 326 C HA 0.466 4.927 4.460 0.001 0.000 0.414 326 C C 1.889 176.955 174.990 0.125 0.000 1.396 326 C CA -0.848 58.242 59.018 0.121 0.000 1.698 326 C CB -0.084 27.705 27.740 0.082 0.000 2.572 326 C HN 0.459 nan 8.230 nan 0.000 0.604 327 I N 4.501 125.197 120.570 0.211 0.000 2.206 327 I HA 0.041 4.212 4.170 0.001 0.000 0.239 327 I C 0.154 176.329 176.117 0.096 0.000 1.078 327 I CA 0.977 62.364 61.300 0.146 0.000 1.367 327 I CB -2.326 35.793 38.000 0.199 0.000 1.078 327 I HN 0.599 nan 8.210 nan 0.000 0.413 328 P HA 0.166 nan 4.420 nan 0.000 0.255 328 P C 0.661 178.016 177.300 0.091 0.000 1.248 328 P CA 0.838 64.025 63.100 0.146 0.000 0.807 328 P CB 0.580 32.406 31.700 0.210 0.000 1.150 329 G N 1.320 110.140 108.800 0.034 0.000 2.270 329 G HA2 -0.172 3.789 3.960 0.001 0.000 0.224 329 G HA3 -0.172 3.789 3.960 0.001 0.000 0.224 329 G C -0.099 174.757 174.900 -0.073 0.000 1.079 329 G CA 0.026 45.096 45.100 -0.051 0.000 0.807 329 G HN 0.732 nan 8.290 nan 0.000 0.492 330 N N -3.085 115.602 118.700 -0.022 0.000 3.150 330 N HA 0.227 4.968 4.740 0.001 0.000 0.297 330 N C -0.342 175.232 175.510 0.106 0.000 1.232 330 N CA -0.904 52.153 53.050 0.012 0.000 0.752 330 N CB 0.353 38.824 38.487 -0.027 0.000 1.731 330 N HN 0.403 nan 8.380 nan 0.000 0.314 331 R N -0.556 120.051 120.500 0.179 0.000 3.619 331 R HA 0.302 4.643 4.340 0.001 0.000 0.259 331 R C -1.157 175.271 176.300 0.214 0.000 1.069 331 R CA -0.955 55.258 56.100 0.188 0.000 0.900 331 R CB -0.086 30.282 30.300 0.114 0.000 1.600 331 R HN 0.697 nan 8.270 nan 0.000 0.410 332 K N 2.518 123.009 120.400 0.152 0.000 2.502 332 K HA -0.192 4.128 4.320 0.001 0.000 0.268 332 K C -0.279 176.312 176.600 -0.016 0.000 1.025 332 K CA 0.916 57.301 56.287 0.163 0.000 1.139 332 K CB -0.187 32.519 32.500 0.343 0.000 0.810 332 K HN 0.638 nan 8.250 nan 0.000 0.483 333 R N 0.623 120.992 120.500 -0.219 0.000 3.387 333 R HA -0.229 4.112 4.340 0.001 0.000 0.254 333 R C 0.124 176.392 176.300 -0.054 0.000 1.006 333 R CA 1.523 57.412 56.100 -0.351 0.000 0.677 333 R CB -2.352 27.379 30.300 -0.949 0.000 1.063 333 R HN 0.784 nan 8.270 nan 0.000 0.453 334 I N -0.636 120.088 120.570 0.257 0.000 4.512 334 I HA 0.621 4.791 4.170 0.001 0.000 0.215 334 I C -0.339 176.049 176.117 0.452 0.000 1.360 334 I CA -0.850 60.623 61.300 0.287 0.000 1.370 334 I CB 1.731 39.846 38.000 0.190 0.000 1.496 334 I HN 0.137 nan 8.210 nan 0.000 0.536 335 V N -0.147 119.846 119.914 0.132 0.000 2.488 335 V HA 0.502 4.622 4.120 0.001 0.000 0.293 335 V C -0.451 175.320 176.094 -0.539 0.000 1.027 335 V CA -0.380 61.914 62.300 -0.011 0.000 0.862 335 V CB 0.362 32.288 31.823 0.172 0.000 1.008 335 V HN 0.615 nan 8.190 nan 0.000 0.428 336 T N 5.962 119.748 114.554 -1.280 0.000 2.874 336 T HA 0.706 5.056 4.350 0.001 0.000 0.281 336 T C -0.129 174.372 174.700 -0.333 0.000 0.994 336 T CA -0.289 61.312 62.100 -0.832 0.000 1.015 336 T CB 1.223 69.577 68.868 -0.857 0.000 1.028 336 T HN 0.635 nan 8.240 nan 0.000 0.523 337 L N 1.758 122.852 121.223 -0.214 0.000 2.334 337 L HA 0.565 4.906 4.340 0.001 0.000 0.276 337 L C 0.578 177.399 176.870 -0.081 0.000 1.014 337 L CA -0.979 53.788 54.840 -0.121 0.000 0.815 337 L CB 1.718 43.719 42.059 -0.096 0.000 1.268 337 L HN 0.457 nan 8.230 nan 0.000 0.428 338 R N 1.706 122.195 120.500 -0.018 0.000 2.549 338 R HA 0.602 4.943 4.340 0.001 0.000 0.259 338 R C -0.529 175.789 176.300 0.030 0.000 1.095 338 R CA -0.758 55.355 56.100 0.021 0.000 1.148 338 R CB 1.061 31.421 30.300 0.100 0.000 1.181 338 R HN 0.447 nan 8.270 nan 0.000 0.571 339 K N -0.439 119.987 120.400 0.044 0.000 2.128 339 K HA 0.421 4.741 4.320 0.001 0.000 0.254 339 K C -0.891 175.751 176.600 0.070 0.000 0.872 339 K CA -0.678 55.636 56.287 0.045 0.000 0.733 339 K CB 1.261 33.766 32.500 0.009 0.000 1.521 339 K HN 0.464 nan 8.250 nan 0.000 0.406 340 S N 0.849 116.595 115.700 0.076 0.000 2.648 340 S HA 0.556 5.027 4.470 0.001 0.000 0.305 340 S C -0.475 174.178 174.600 0.089 0.000 1.094 340 S CA -0.916 57.331 58.200 0.078 0.000 0.983 340 S CB 0.914 64.168 63.200 0.090 0.000 1.101 340 S HN 0.454 nan 8.310 nan 0.000 0.514 341 L N 1.437 122.701 121.223 0.068 0.000 2.342 341 L HA 0.459 4.799 4.340 0.001 0.000 0.285 341 L C 0.584 177.508 176.870 0.090 0.000 1.095 341 L CA -0.491 54.390 54.840 0.069 0.000 0.843 341 L CB -0.213 41.860 42.059 0.023 0.000 1.201 341 L HN 0.711 nan 8.230 nan 0.000 0.445 342 Y N 3.662 123.961 120.300 -0.002 0.000 2.153 342 Y HA -0.162 4.388 4.550 0.001 0.000 0.289 342 Y C 2.303 178.201 175.900 -0.003 0.000 1.127 342 Y CA 2.351 60.451 58.100 -0.000 0.000 1.131 342 Y CB 0.006 38.464 38.460 -0.005 0.000 0.995 342 Y HN 0.781 nan 8.280 nan 0.000 0.505 343 T N 0.335 114.889 114.554 -0.001 0.000 2.701 343 T HA -0.131 4.219 4.350 0.001 0.000 0.263 343 T C 0.472 175.107 174.700 -0.107 0.000 1.040 343 T CA 1.033 63.083 62.100 -0.084 0.000 1.147 343 T CB -0.638 68.231 68.868 0.001 0.000 0.865 343 T HN 0.530 nan 8.240 nan 0.000 0.426 344 N N -0.328 118.337 118.700 -0.058 0.000 4.349 344 N HA -0.207 4.533 4.740 0.001 0.000 0.331 344 N C -0.410 175.068 175.510 -0.053 0.000 1.863 344 N CA 0.843 53.860 53.050 -0.056 0.000 3.061 344 N CB -0.278 38.169 38.487 -0.068 0.000 0.322 344 N HN 0.330 nan 8.380 nan 0.000 0.864 345 T N 1.122 115.650 114.554 -0.044 0.000 3.359 345 T HA 0.122 4.472 4.350 0.001 0.000 0.160 345 T C 0.279 174.959 174.700 -0.034 0.000 0.924 345 T CA 0.516 62.593 62.100 -0.038 0.000 0.951 345 T CB -0.207 68.641 68.868 -0.034 0.000 1.404 345 T HN 0.607 nan 8.240 nan 0.000 0.309 346 S N 0.994 116.676 115.700 -0.031 0.000 2.600 346 S HA 0.378 4.849 4.470 0.001 0.000 0.265 346 S C 0.166 174.750 174.600 -0.027 0.000 1.325 346 S CA -0.476 57.709 58.200 -0.025 0.000 1.002 346 S CB 0.261 63.449 63.200 -0.020 0.000 0.921 346 S HN 0.251 nan 8.310 nan 0.000 0.554 347 R N 1.432 121.919 120.500 -0.021 0.000 2.637 347 R HA 0.232 4.572 4.340 0.001 0.000 0.269 347 R C 0.214 176.501 176.300 -0.022 0.000 1.089 347 R CA -0.798 55.289 56.100 -0.022 0.000 1.177 347 R CB 0.309 30.599 30.300 -0.016 0.000 1.091 347 R HN 0.602 nan 8.270 nan 0.000 0.540 348 K N 0.784 121.168 120.400 -0.026 0.000 2.276 348 K HA 0.230 4.551 4.320 0.001 0.000 0.259 348 K C -0.164 176.427 176.600 -0.016 0.000 1.001 348 K CA -0.106 56.164 56.287 -0.029 0.000 0.927 348 K CB 0.748 33.225 32.500 -0.039 0.000 0.969 348 K HN 0.598 nan 8.250 nan 0.000 0.490 349 A N 2.256 125.070 122.820 -0.010 0.000 3.623 349 A HA 0.555 4.876 4.320 0.001 0.000 0.157 349 A C -0.007 177.581 177.584 0.007 0.000 1.850 349 A CA -0.533 51.512 52.037 0.013 0.000 1.186 349 A CB 0.141 19.166 19.000 0.042 0.000 1.824 349 A HN 0.532 nan 8.150 nan 0.000 0.710 350 L N -1.515 119.721 121.223 0.022 0.000 2.271 350 L HA 0.404 4.745 4.340 0.001 0.000 0.265 350 L C 1.102 177.975 176.870 0.004 0.000 1.013 350 L CA -0.252 54.595 54.840 0.011 0.000 0.820 350 L CB 0.480 42.552 42.059 0.022 0.000 1.352 350 L HN 0.775 nan 8.230 nan 0.000 0.443 351 E N 0.108 120.303 120.200 -0.007 0.000 2.130 351 E HA -0.128 4.223 4.350 0.001 0.000 0.196 351 E C -0.258 176.356 176.600 0.022 0.000 0.998 351 E CA 1.375 57.764 56.400 -0.018 0.000 0.806 351 E CB 0.178 29.873 29.700 -0.010 0.000 0.738 351 E HN 0.487 nan 8.360 nan 0.000 0.459 352 E N -1.196 119.027 120.200 0.038 0.000 2.446 352 E HA 0.494 4.844 4.350 0.001 0.000 0.276 352 E C -1.487 175.148 176.600 0.058 0.000 0.969 352 E CA -0.748 55.687 56.400 0.058 0.000 0.800 352 E CB 2.880 32.612 29.700 0.053 0.000 1.341 352 E HN -0.084 nan 8.360 nan 0.000 0.460 353 V N 0.338 120.291 119.914 0.065 0.000 3.096 353 V HA 0.237 4.358 4.120 0.001 0.000 0.319 353 V C 0.918 177.007 176.094 -0.007 0.000 1.103 353 V CA 0.173 62.495 62.300 0.036 0.000 1.016 353 V CB 1.910 33.762 31.823 0.048 0.000 1.090 353 V HN 0.816 nan 8.190 nan 0.000 0.449 354 S N 3.563 119.232 115.700 -0.052 0.000 2.368 354 S HA -0.015 4.455 4.470 0.001 0.000 0.224 354 S C 1.061 175.634 174.600 -0.045 0.000 1.029 354 S CA 1.166 59.335 58.200 -0.053 0.000 0.988 354 S CB -0.579 62.568 63.200 -0.088 0.000 0.838 354 S HN 1.637 nan 8.310 nan 0.000 0.462 355 L N 0.453 121.629 121.223 -0.079 0.000 3.826 355 L HA -0.184 4.157 4.340 0.001 0.000 0.566 355 L C 0.451 177.318 176.870 -0.005 0.000 1.217 355 L CA 1.070 55.875 54.840 -0.059 0.000 0.823 355 L CB -2.659 39.379 42.059 -0.036 0.000 1.381 355 L HN 0.329 nan 8.230 nan 0.000 0.825 356 K N 1.104 121.486 120.400 -0.031 0.000 2.026 356 K HA 0.011 4.332 4.320 0.001 0.000 0.208 356 K C 0.307 177.116 176.600 0.347 0.000 1.048 356 K CA 2.203 58.521 56.287 0.052 0.000 0.929 356 K CB 0.101 32.486 32.500 -0.191 0.000 0.713 356 K HN 0.635 nan 8.250 nan 0.000 0.439 357 W N -0.879 120.374 121.300 -0.077 0.000 3.032 357 W HA 0.436 5.096 4.660 0.001 0.000 0.335 357 W C -1.188 175.278 176.519 -0.089 0.000 1.154 357 W CA -1.654 55.647 57.345 -0.073 0.000 1.204 357 W CB 0.488 29.909 29.460 -0.065 0.000 1.416 357 W HN -0.174 nan 8.180 nan 0.000 0.521 358 I N 2.339 122.986 120.570 0.129 0.000 2.569 358 I HA 0.330 4.500 4.170 0.001 0.000 0.296 358 I C -0.661 175.453 176.117 -0.004 0.000 1.028 358 I CA -0.511 60.800 61.300 0.018 0.000 1.082 358 I CB 1.390 39.357 38.000 -0.055 0.000 1.264 358 I HN 0.223 nan 8.210 nan 0.000 0.429 359 D N 4.681 125.066 120.400 -0.026 0.000 2.280 359 D HA 0.352 4.992 4.640 0.001 0.000 0.243 359 D C -0.837 175.413 176.300 -0.083 0.000 1.129 359 D CA 0.052 54.028 54.000 -0.041 0.000 0.848 359 D CB 0.855 41.636 40.800 -0.033 0.000 1.107 359 D HN 0.577 nan 8.370 nan 0.000 0.471 360 T N 1.108 115.614 114.554 -0.080 0.000 2.815 360 T HA 0.820 5.171 4.350 0.001 0.000 0.289 360 T C -0.525 174.134 174.700 -0.069 0.000 1.000 360 T CA -0.817 61.237 62.100 -0.078 0.000 0.958 360 T CB 1.294 70.123 68.868 -0.065 0.000 0.944 360 T HN 0.405 nan 8.240 nan 0.000 0.442 361 A N 2.237 125.021 122.820 -0.060 0.000 2.612 361 A HA 0.802 5.123 4.320 0.001 0.000 0.293 361 A C -0.024 177.533 177.584 -0.045 0.000 1.075 361 A CA -0.905 51.090 52.037 -0.070 0.000 0.680 361 A CB 1.325 20.275 19.000 -0.082 0.000 1.279 361 A HN 1.005 nan 8.150 nan 0.000 0.411 362 S N -0.159 115.455 115.700 -0.143 0.000 2.568 362 S HA 0.136 4.606 4.470 0.001 0.000 0.282 362 S C 1.494 176.037 174.600 -0.095 0.000 1.338 362 S CA 0.604 58.697 58.200 -0.177 0.000 1.045 362 S CB 0.400 63.230 63.200 -0.618 0.000 0.873 362 S HN 0.782 nan 8.310 nan 0.000 0.516 363 K N 3.306 123.797 120.400 0.151 0.000 2.057 363 K HA -0.099 4.222 4.320 0.001 0.000 0.207 363 K C 0.709 177.362 176.600 0.088 0.000 1.049 363 K CA 1.008 57.463 56.287 0.279 0.000 0.931 363 K CB -0.620 31.888 32.500 0.013 0.000 0.714 363 K HN 0.613 nan 8.250 nan 0.000 0.440 364 F N 0.850 120.819 119.950 0.032 0.000 2.389 364 F HA 0.592 5.119 4.527 0.001 0.000 0.337 364 F C 0.518 176.333 175.800 0.026 0.000 1.112 364 F CA -0.171 57.838 58.000 0.015 0.000 1.192 364 F CB 0.911 39.903 39.000 -0.014 0.000 1.185 364 F HN 0.383 nan 8.300 nan 0.000 0.552 365 G N 0.000 108.825 108.800 0.041 0.000 5.446 365 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 365 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 365 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 365 G HN 0.000 nan 8.290 nan 0.000 0.925