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 3ghg_1_A DATA FIRST_RESID 27 DATA SEQUENCE ACKDSDWPFC SDEDWNYKCP SGCRMKGLID EVNQDFTNRI NKLKNSLFEY DATA SEQUENCE QKNNKDSHSL TTNIMEILRG DFSSANNRDN TYNRVSEDLR SRIEVLKRKV DATA SEQUENCE IEKVQHIQLL QKNVRAQLVD MKRLEVDIDI KIRSCRGSCS RALAREVDLK DATA SEQUENCE DYEDQQKQLE QVIAKDLLPS RDRQ 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.618 177.584 0.057 0.000 1.274 27 A CA 0.000 52.059 52.037 0.036 0.000 0.836 27 A CB 0.000 19.017 19.000 0.029 0.000 0.831 28 C N -0.181 119.150 119.300 0.051 0.000 2.450 28 C HA 0.065 4.525 4.460 -0.001 0.000 0.279 28 C C 2.246 177.282 174.990 0.077 0.000 1.335 28 C CA 1.637 60.691 59.018 0.060 0.000 1.749 28 C CB -1.284 26.477 27.740 0.035 0.000 1.963 28 C HN 0.640 nan 8.230 nan 0.000 0.501 29 K N 0.697 121.135 120.400 0.064 0.000 2.147 29 K HA -0.076 4.243 4.320 -0.001 0.000 0.205 29 K C 0.081 176.740 176.600 0.098 0.000 1.049 29 K CA 0.985 57.312 56.287 0.066 0.000 0.936 29 K CB -0.770 31.757 32.500 0.044 0.000 0.722 29 K HN 0.545 nan 8.250 nan 0.000 0.446 30 D N 1.660 122.122 120.400 0.102 0.000 2.999 30 D HA -0.075 4.565 4.640 -0.001 0.000 0.276 30 D C -0.375 176.012 176.300 0.145 0.000 1.481 30 D CA 0.564 54.614 54.000 0.083 0.000 1.095 30 D CB -0.212 40.621 40.800 0.055 0.000 1.165 30 D HN -0.128 nan 8.370 nan 0.000 0.599 31 S N 2.100 117.857 115.700 0.094 0.000 3.456 31 S HA 0.004 4.474 4.470 -0.001 0.000 0.229 31 S C 0.141 174.715 174.600 -0.043 0.000 1.416 31 S CA -0.447 57.832 58.200 0.132 0.000 1.197 31 S CB 0.061 63.304 63.200 0.071 0.000 1.201 31 S HN 0.311 nan 8.310 nan 0.000 0.479 32 D N 1.213 121.431 120.400 -0.305 0.000 2.690 32 D HA 0.131 4.770 4.640 -0.001 0.000 0.236 32 D C -0.541 175.349 176.300 -0.682 0.000 1.218 32 D CA 0.011 53.710 54.000 -0.501 0.000 0.829 32 D CB 0.062 40.512 40.800 -0.583 0.000 1.009 32 D HN 0.517 nan 8.370 nan 0.000 0.482 33 W N 1.841 123.066 121.300 -0.124 0.000 2.702 33 W HA 0.381 5.040 4.660 -0.001 0.000 0.331 33 W C -1.803 174.570 176.519 -0.242 0.000 1.049 33 W CA -1.689 55.575 57.345 -0.135 0.000 1.230 33 W CB 0.651 30.048 29.460 -0.104 0.000 1.408 33 W HN -0.193 nan 8.180 nan 0.000 0.492 34 P HA 0.392 nan 4.420 nan 0.000 0.278 34 P C -0.998 176.216 177.300 -0.142 0.000 1.266 34 P CA -0.408 62.614 63.100 -0.129 0.000 0.807 34 P CB 0.888 32.607 31.700 0.031 0.000 1.094 35 F N -0.640 119.363 119.950 0.088 0.000 2.429 35 F HA 0.155 4.681 4.527 -0.001 0.000 0.348 35 F C 1.262 177.102 175.800 0.067 0.000 1.109 35 F CA -0.265 57.779 58.000 0.073 0.000 1.232 35 F CB 0.061 39.092 39.000 0.051 0.000 1.157 35 F HN 0.197 nan 8.300 nan 0.000 0.564 36 C N 1.531 120.969 119.300 0.229 0.000 2.580 36 C HA 0.431 4.891 4.460 -0.001 0.000 0.371 36 C C 0.867 175.935 174.990 0.130 0.000 1.308 36 C CA -0.465 58.644 59.018 0.152 0.000 2.428 36 C CB 0.602 28.427 27.740 0.141 0.000 2.529 36 C HN 0.903 nan 8.230 nan 0.000 0.657 37 S N 0.634 116.388 115.700 0.090 0.000 2.647 37 S HA 0.247 4.716 4.470 -0.001 0.000 0.284 37 S C 0.749 175.378 174.600 0.048 0.000 1.134 37 S CA -0.334 57.897 58.200 0.051 0.000 1.027 37 S CB 0.618 63.829 63.200 0.018 0.000 1.180 37 S HN 0.887 nan 8.310 nan 0.000 0.521 38 D N 0.044 120.449 120.400 0.009 0.000 2.388 38 D HA -0.040 4.600 4.640 -0.001 0.000 0.208 38 D C 1.333 177.631 176.300 -0.004 0.000 1.035 38 D CA 0.203 54.206 54.000 0.005 0.000 0.875 38 D CB -0.348 40.435 40.800 -0.028 0.000 0.984 38 D HN 0.598 nan 8.370 nan 0.000 0.508 39 E N 1.331 121.473 120.200 -0.096 0.000 2.385 39 E HA -0.128 4.221 4.350 -0.001 0.000 0.194 39 E C 0.487 176.794 176.600 -0.488 0.000 1.013 39 E CA 0.464 56.692 56.400 -0.285 0.000 0.866 39 E CB -0.229 29.270 29.700 -0.334 0.000 0.832 39 E HN -0.005 nan 8.360 nan 0.000 0.500 40 D N 0.525 120.800 120.400 -0.209 0.000 2.357 40 D HA -0.127 4.512 4.640 -0.001 0.000 0.216 40 D C -0.411 175.916 176.300 0.045 0.000 0.973 40 D CA 0.633 54.586 54.000 -0.078 0.000 0.912 40 D CB -0.272 40.548 40.800 0.034 0.000 0.900 40 D HN 0.243 nan 8.370 nan 0.000 0.501 41 W N 0.728 121.962 121.300 -0.111 0.000 2.365 41 W HA 0.176 4.835 4.660 -0.001 0.000 0.316 41 W C 0.990 177.537 176.519 0.045 0.000 1.164 41 W CA -0.263 57.070 57.345 -0.020 0.000 1.204 41 W CB 0.662 30.108 29.460 -0.023 0.000 1.213 41 W HN -0.089 nan 8.180 nan 0.000 0.539 42 N N 1.326 119.955 118.700 -0.119 0.000 2.941 42 N HA -0.318 4.421 4.740 -0.001 0.000 0.201 42 N C 0.494 176.104 175.510 0.167 0.000 0.944 42 N CA 2.284 55.355 53.050 0.035 0.000 1.027 42 N CB -1.500 37.151 38.487 0.272 0.000 0.992 42 N HN 0.679 nan 8.380 nan 0.000 0.585 43 Y N 0.126 120.350 120.300 -0.125 0.000 2.351 43 Y HA 0.240 4.789 4.550 -0.001 0.000 0.291 43 Y C 0.699 176.529 175.900 -0.117 0.000 1.153 43 Y CA 0.138 58.189 58.100 -0.082 0.000 1.193 43 Y CB 0.369 38.814 38.460 -0.025 0.000 1.187 43 Y HN -0.204 nan 8.280 nan 0.000 0.524 44 K N 0.181 120.610 120.400 0.047 0.000 2.159 44 K HA 0.404 4.724 4.320 -0.001 0.000 0.266 44 K C -1.351 175.126 176.600 -0.205 0.000 0.975 44 K CA -0.144 56.102 56.287 -0.068 0.000 0.865 44 K CB 1.689 34.165 32.500 -0.040 0.000 1.087 44 K HN 0.051 nan 8.250 nan 0.000 0.446 45 C N 2.518 121.687 119.300 -0.218 0.000 2.889 45 C HA 0.650 5.109 4.460 -0.001 0.000 0.307 45 C C -2.243 172.631 174.990 -0.193 0.000 1.251 45 C CA -1.283 57.558 59.018 -0.296 0.000 1.593 45 C CB 1.379 28.938 27.740 -0.300 0.000 2.104 45 C HN 0.795 nan 8.230 nan 0.000 0.476 46 P HA 0.340 nan 4.420 nan 0.000 0.288 46 P C -0.517 176.736 177.300 -0.078 0.000 1.267 46 P CA 0.104 63.150 63.100 -0.090 0.000 0.815 46 P CB 0.996 32.679 31.700 -0.029 0.000 0.989 47 S N 0.803 116.459 115.700 -0.073 0.000 2.544 47 S HA 0.116 4.586 4.470 -0.001 0.000 0.290 47 S C 1.679 176.255 174.600 -0.040 0.000 1.276 47 S CA 0.047 58.210 58.200 -0.061 0.000 1.075 47 S CB 0.315 63.478 63.200 -0.061 0.000 0.849 47 S HN 0.677 nan 8.310 nan 0.000 0.494 48 G N 2.218 110.996 108.800 -0.037 0.000 2.507 48 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.221 48 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.221 48 G C 1.416 176.307 174.900 -0.015 0.000 1.119 48 G CA 0.997 46.083 45.100 -0.023 0.000 0.751 48 G HN 0.874 nan 8.290 nan 0.000 0.574 49 C N -0.563 118.727 119.300 -0.018 0.000 2.393 49 C HA -0.035 4.424 4.460 -0.001 0.000 0.276 49 C C 2.836 177.821 174.990 -0.008 0.000 1.215 49 C CA 1.152 60.163 59.018 -0.012 0.000 1.743 49 C CB -0.881 26.850 27.740 -0.015 0.000 2.044 49 C HN 0.551 nan 8.230 nan 0.000 0.464 50 R N -0.180 120.314 120.500 -0.010 0.000 2.092 50 R HA -0.076 4.263 4.340 -0.001 0.000 0.231 50 R C 2.248 178.550 176.300 0.004 0.000 1.119 50 R CA 1.278 57.376 56.100 -0.003 0.000 0.970 50 R CB -0.151 30.146 30.300 -0.005 0.000 0.864 50 R HN 0.381 nan 8.270 nan 0.000 0.440 51 M N 0.560 120.163 119.600 0.004 0.000 2.086 51 M HA -0.147 4.332 4.480 -0.001 0.000 0.261 51 M C 2.089 178.396 176.300 0.012 0.000 1.067 51 M CA 1.568 56.876 55.300 0.013 0.000 1.116 51 M CB -0.904 31.702 32.600 0.011 0.000 1.348 51 M HN -0.083 nan 8.290 nan 0.000 0.407 52 K N 0.443 120.846 120.400 0.005 0.000 2.074 52 K HA -0.108 4.212 4.320 -0.001 0.000 0.209 52 K C 1.972 178.575 176.600 0.005 0.000 1.048 52 K CA 1.924 58.214 56.287 0.006 0.000 0.926 52 K CB -0.959 31.542 32.500 0.001 0.000 0.713 52 K HN 0.379 nan 8.250 nan 0.000 0.444 53 G N 0.039 108.840 108.800 0.003 0.000 2.422 53 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.218 53 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.218 53 G C 1.435 176.335 174.900 -0.001 0.000 1.146 53 G CA 1.013 46.113 45.100 0.000 0.000 0.769 53 G HN 0.293 nan 8.290 nan 0.000 0.547 54 L N -0.248 120.978 121.223 0.005 0.000 2.168 54 L HA 0.239 4.578 4.340 -0.001 0.000 0.203 54 L C 2.677 179.553 176.870 0.010 0.000 1.078 54 L CA 0.124 54.967 54.840 0.005 0.000 0.780 54 L CB -0.281 41.788 42.059 0.017 0.000 0.939 54 L HN 0.084 nan 8.230 nan 0.000 0.451 55 I N 0.475 121.059 120.570 0.022 0.000 2.236 55 I HA -0.365 3.804 4.170 -0.001 0.000 0.249 55 I C 1.910 178.045 176.117 0.031 0.000 1.102 55 I CA 1.383 62.703 61.300 0.034 0.000 1.365 55 I CB -0.282 37.737 38.000 0.032 0.000 1.051 55 I HN 0.357 nan 8.210 nan 0.000 0.420 56 D N -0.132 120.277 120.400 0.015 0.000 2.162 56 D HA -0.148 4.491 4.640 -0.001 0.000 0.205 56 D C 2.000 178.291 176.300 -0.014 0.000 0.964 56 D CA 0.724 54.730 54.000 0.009 0.000 0.847 56 D CB -0.338 40.465 40.800 0.005 0.000 0.988 56 D HN 0.353 nan 8.370 nan 0.000 0.480 57 E N 0.755 120.937 120.200 -0.030 0.000 2.160 57 E HA -0.142 4.208 4.350 -0.001 0.000 0.195 57 E C 1.962 178.482 176.600 -0.133 0.000 0.991 57 E CA 0.543 56.904 56.400 -0.065 0.000 0.810 57 E CB 0.249 29.916 29.700 -0.055 0.000 0.742 57 E HN -0.005 nan 8.360 nan 0.000 0.466 58 V N 1.384 121.222 119.914 -0.127 0.000 2.302 58 V HA -0.177 3.942 4.120 -0.001 0.000 0.243 58 V C 1.677 177.639 176.094 -0.220 0.000 1.036 58 V CA 1.571 63.707 62.300 -0.273 0.000 1.020 58 V CB -0.283 31.503 31.823 -0.062 0.000 0.657 58 V HN 0.279 nan 8.190 nan 0.000 0.453 59 N N -0.179 118.554 118.700 0.054 0.000 2.364 59 N HA -0.158 4.581 4.740 -0.001 0.000 0.183 59 N C 1.696 177.264 175.510 0.096 0.000 1.022 59 N CA 0.909 54.063 53.050 0.172 0.000 0.883 59 N CB -0.227 38.334 38.487 0.124 0.000 0.965 59 N HN 0.474 nan 8.380 nan 0.000 0.438 60 Q N 0.812 120.611 119.800 -0.000 0.000 2.134 60 Q HA -0.023 4.316 4.340 -0.001 0.000 0.195 60 Q C 0.443 176.419 176.000 -0.041 0.000 0.958 60 Q CA 0.940 56.738 55.803 -0.008 0.000 0.840 60 Q CB 0.077 28.802 28.738 -0.021 0.000 0.918 60 Q HN 0.173 nan 8.270 nan 0.000 0.467 61 D N -0.174 120.135 120.400 -0.152 0.000 2.350 61 D HA -0.061 4.578 4.640 -0.001 0.000 0.216 61 D C 1.335 177.530 176.300 -0.175 0.000 0.968 61 D CA 0.543 54.428 54.000 -0.192 0.000 0.894 61 D CB -0.214 40.417 40.800 -0.280 0.000 0.909 61 D HN 0.273 nan 8.370 nan 0.000 0.520 62 F N 0.258 120.217 119.950 0.015 0.000 2.615 62 F HA -0.037 4.490 4.527 -0.001 0.000 0.297 62 F C 2.411 178.222 175.800 0.018 0.000 1.124 62 F CA 0.747 58.757 58.000 0.016 0.000 1.451 62 F CB 0.075 39.084 39.000 0.015 0.000 1.103 62 F HN -0.027 nan 8.300 nan 0.000 0.569 63 T N -3.955 110.697 114.554 0.163 0.000 3.057 63 T HA 0.035 4.384 4.350 -0.001 0.000 0.254 63 T C 1.462 176.205 174.700 0.072 0.000 1.094 63 T CA 0.527 62.691 62.100 0.106 0.000 1.088 63 T CB -0.270 68.646 68.868 0.081 0.000 0.934 63 T HN 0.005 nan 8.240 nan 0.000 0.497 64 N N 1.246 119.976 118.700 0.051 0.000 2.250 64 N HA 0.159 4.899 4.740 -0.001 0.000 0.181 64 N C 1.954 177.493 175.510 0.049 0.000 1.017 64 N CA 0.639 53.711 53.050 0.036 0.000 0.866 64 N CB -0.238 38.254 38.487 0.009 0.000 0.985 64 N HN 0.373 nan 8.380 nan 0.000 0.429 65 R N 0.283 120.823 120.500 0.066 0.000 2.070 65 R HA -0.003 4.337 4.340 -0.001 0.000 0.233 65 R C 2.077 178.431 176.300 0.091 0.000 1.137 65 R CA 1.071 57.222 56.100 0.085 0.000 0.945 65 R CB -0.461 29.919 30.300 0.132 0.000 0.845 65 R HN 0.180 nan 8.270 nan 0.000 0.430 66 I N 1.574 122.208 120.570 0.107 0.000 2.335 66 I HA -0.296 3.874 4.170 -0.001 0.000 0.251 66 I C 1.413 177.581 176.117 0.085 0.000 1.129 66 I CA 1.457 62.811 61.300 0.091 0.000 1.402 66 I CB -0.145 37.911 38.000 0.093 0.000 1.069 66 I HN 0.243 nan 8.210 nan 0.000 0.424 67 N N 0.440 119.188 118.700 0.080 0.000 2.270 67 N HA -0.175 4.565 4.740 -0.001 0.000 0.181 67 N C 1.755 177.311 175.510 0.076 0.000 1.016 67 N CA 0.995 54.092 53.050 0.078 0.000 0.870 67 N CB -0.186 38.337 38.487 0.060 0.000 0.979 67 N HN 0.395 nan 8.380 nan 0.000 0.431 68 K N 0.332 120.770 120.400 0.065 0.000 2.305 68 K HA 0.056 4.376 4.320 -0.001 0.000 0.199 68 K C 1.685 178.323 176.600 0.064 0.000 1.047 68 K CA 0.087 56.410 56.287 0.059 0.000 0.976 68 K CB 0.215 32.744 32.500 0.048 0.000 0.765 68 K HN 0.027 nan 8.250 nan 0.000 0.474 69 L N 1.412 122.674 121.223 0.065 0.000 2.034 69 L HA -0.107 4.233 4.340 -0.001 0.000 0.203 69 L C 1.648 178.545 176.870 0.045 0.000 1.074 69 L CA 1.806 56.679 54.840 0.055 0.000 0.748 69 L CB -0.609 41.478 42.059 0.047 0.000 0.905 69 L HN 0.087 nan 8.230 nan 0.000 0.439 70 K N 0.447 120.887 120.400 0.067 0.000 2.044 70 K HA -0.232 4.087 4.320 -0.001 0.000 0.210 70 K C 1.623 178.339 176.600 0.192 0.000 1.049 70 K CA 2.076 58.423 56.287 0.099 0.000 0.927 70 K CB -0.450 32.202 32.500 0.254 0.000 0.713 70 K HN 0.662 nan 8.250 nan 0.000 0.443 71 N N -0.134 118.680 118.700 0.190 0.000 2.519 71 N HA -0.113 4.626 4.740 -0.001 0.000 0.186 71 N C 1.215 176.778 175.510 0.088 0.000 1.062 71 N CA 0.912 54.067 53.050 0.176 0.000 0.910 71 N CB 0.087 38.632 38.487 0.096 0.000 0.958 71 N HN -0.059 nan 8.380 nan 0.000 0.445 72 S N 0.693 116.423 115.700 0.050 0.000 2.441 72 S HA 0.082 4.551 4.470 -0.001 0.000 0.224 72 S C 1.731 176.321 174.600 -0.016 0.000 1.043 72 S CA -0.240 57.956 58.200 -0.006 0.000 0.948 72 S CB -0.185 63.093 63.200 0.130 0.000 0.810 72 S HN 0.325 nan 8.310 nan 0.000 0.504 73 L N 1.035 122.232 121.223 -0.045 0.000 2.127 73 L HA -0.069 4.271 4.340 -0.001 0.000 0.211 73 L C 1.256 177.947 176.870 -0.298 0.000 1.089 73 L CA 2.086 56.809 54.840 -0.195 0.000 0.757 73 L CB -0.895 40.895 42.059 -0.449 0.000 0.899 73 L HN 0.265 nan 8.230 nan 0.000 0.434 74 F N 0.113 120.065 119.950 0.002 0.000 2.664 74 F HA 0.060 4.586 4.527 -0.001 0.000 0.296 74 F C 2.494 178.251 175.800 -0.072 0.000 1.125 74 F CA 0.133 58.122 58.000 -0.018 0.000 1.444 74 F CB -0.256 38.733 39.000 -0.018 0.000 1.114 74 F HN 0.064 nan 8.300 nan 0.000 0.576 75 E N -0.082 120.087 120.200 -0.052 0.000 2.051 75 E HA -0.192 4.157 4.350 -0.001 0.000 0.192 75 E C 1.771 178.213 176.600 -0.263 0.000 0.991 75 E CA 1.543 57.788 56.400 -0.259 0.000 0.799 75 E CB -0.519 28.837 29.700 -0.575 0.000 0.748 75 E HN 0.463 nan 8.360 nan 0.000 0.449 76 Y N 0.486 120.806 120.300 0.035 0.000 2.546 76 Y HA 0.038 4.587 4.550 -0.001 0.000 0.287 76 Y C 2.281 178.202 175.900 0.036 0.000 1.158 76 Y CA 0.428 58.544 58.100 0.026 0.000 1.307 76 Y CB -0.115 38.348 38.460 0.004 0.000 1.036 76 Y HN 0.068 nan 8.280 nan 0.000 0.532 77 Q N 0.168 120.046 119.800 0.129 0.000 2.408 77 Q HA -0.005 4.335 4.340 -0.001 0.000 0.205 77 Q C 1.436 177.499 176.000 0.105 0.000 0.919 77 Q CA 0.556 56.425 55.803 0.109 0.000 0.932 77 Q CB 0.283 29.081 28.738 0.099 0.000 1.058 77 Q HN 0.364 nan 8.270 nan 0.000 0.517 78 K N -0.550 119.902 120.400 0.087 0.000 2.276 78 K HA 0.030 4.350 4.320 -0.001 0.000 0.198 78 K C 1.559 178.197 176.600 0.064 0.000 1.052 78 K CA 0.663 56.988 56.287 0.064 0.000 0.984 78 K CB 0.181 32.705 32.500 0.040 0.000 0.836 78 K HN 0.030 nan 8.250 nan 0.000 0.490 79 N N 1.974 120.715 118.700 0.069 0.000 2.309 79 N HA -0.176 4.563 4.740 -0.001 0.000 0.182 79 N C 1.490 177.084 175.510 0.139 0.000 1.018 79 N CA 0.973 54.081 53.050 0.097 0.000 0.876 79 N CB -0.108 38.459 38.487 0.134 0.000 0.972 79 N HN 0.150 nan 8.380 nan 0.000 0.434 80 N N 0.714 119.518 118.700 0.172 0.000 2.043 80 N HA -0.223 4.517 4.740 -0.001 0.000 0.193 80 N C 1.416 177.081 175.510 0.259 0.000 1.037 80 N CA 1.370 54.576 53.050 0.260 0.000 0.851 80 N CB -0.170 38.422 38.487 0.175 0.000 1.027 80 N HN 0.079 nan 8.380 nan 0.000 0.422 81 K N 0.719 121.198 120.400 0.132 0.000 2.103 81 K HA -0.109 4.210 4.320 -0.001 0.000 0.207 81 K C 1.375 178.037 176.600 0.104 0.000 1.048 81 K CA 1.777 58.119 56.287 0.092 0.000 0.930 81 K CB -0.193 32.341 32.500 0.056 0.000 0.716 81 K HN 0.321 nan 8.250 nan 0.000 0.444 82 D N -1.541 118.916 120.400 0.095 0.000 2.162 82 D HA -0.032 4.608 4.640 -0.001 0.000 0.205 82 D C 1.800 178.142 176.300 0.070 0.000 0.964 82 D CA 0.878 54.920 54.000 0.070 0.000 0.847 82 D CB -0.351 40.479 40.800 0.051 0.000 0.988 82 D HN 0.005 nan 8.370 nan 0.000 0.480 83 S N -0.836 114.909 115.700 0.074 0.000 2.428 83 S HA -0.103 4.367 4.470 -0.001 0.000 0.230 83 S C 1.582 176.156 174.600 -0.043 0.000 1.014 83 S CA 0.604 58.808 58.200 0.007 0.000 0.957 83 S CB -0.227 62.959 63.200 -0.023 0.000 0.784 83 S HN 0.334 nan 8.310 nan 0.000 0.499 84 H N -0.100 118.985 119.070 0.025 0.000 2.524 84 H HA 0.089 4.644 4.556 -0.001 0.000 0.282 84 H C 2.369 177.708 175.328 0.019 0.000 1.016 84 H CA 1.058 57.119 56.048 0.021 0.000 1.270 84 H CB 0.021 29.796 29.762 0.021 0.000 1.394 84 H HN 0.416 nan 8.280 nan 0.000 0.568 85 S N 0.552 116.324 115.700 0.119 0.000 2.388 85 S HA -0.067 4.402 4.470 -0.001 0.000 0.223 85 S C 2.017 176.642 174.600 0.042 0.000 1.034 85 S CA 0.162 58.404 58.200 0.070 0.000 0.963 85 S CB -0.075 63.159 63.200 0.058 0.000 0.827 85 S HN 0.208 nan 8.310 nan 0.000 0.481 86 L N 1.625 122.866 121.223 0.030 0.000 2.291 86 L HA 0.134 4.473 4.340 -0.001 0.000 0.214 86 L C 2.183 179.055 176.870 0.004 0.000 1.120 86 L CA 1.764 56.612 54.840 0.014 0.000 0.799 86 L CB -0.976 41.089 42.059 0.009 0.000 0.925 86 L HN 0.273 nan 8.230 nan 0.000 0.446 87 T N -1.522 113.027 114.554 -0.008 0.000 2.851 87 T HA -0.080 4.269 4.350 -0.001 0.000 0.262 87 T C 1.572 176.276 174.700 0.006 0.000 1.043 87 T CA 1.668 63.756 62.100 -0.019 0.000 1.140 87 T CB -0.160 68.667 68.868 -0.068 0.000 0.872 87 T HN 0.358 nan 8.240 nan 0.000 0.446 88 T N 2.068 116.637 114.554 0.024 0.000 3.035 88 T HA -0.044 4.305 4.350 -0.001 0.000 0.268 88 T C 1.858 176.574 174.700 0.027 0.000 1.109 88 T CA 0.828 62.948 62.100 0.032 0.000 1.119 88 T CB -0.265 68.631 68.868 0.046 0.000 0.900 88 T HN 0.334 nan 8.240 nan 0.000 0.503 89 N N 2.307 121.021 118.700 0.023 0.000 2.092 89 N HA -0.045 4.694 4.740 -0.001 0.000 0.189 89 N C 1.827 177.348 175.510 0.018 0.000 1.040 89 N CA 1.220 54.282 53.050 0.019 0.000 0.845 89 N CB -0.423 38.074 38.487 0.018 0.000 1.017 89 N HN 0.549 nan 8.380 nan 0.000 0.426 90 I N -1.849 118.731 120.570 0.016 0.000 3.083 90 I HA -0.067 4.102 4.170 -0.001 0.000 0.273 90 I C 2.046 178.180 176.117 0.027 0.000 1.297 90 I CA 0.717 62.029 61.300 0.019 0.000 1.452 90 I CB -0.400 37.609 38.000 0.015 0.000 1.078 90 I HN 0.252 nan 8.210 nan 0.000 0.484 91 M N 1.469 121.084 119.600 0.025 0.000 2.073 91 M HA -0.116 4.363 4.480 -0.001 0.000 0.259 91 M C 2.101 178.422 176.300 0.035 0.000 1.079 91 M CA 1.767 57.086 55.300 0.031 0.000 1.131 91 M CB -0.058 32.558 32.600 0.028 0.000 1.316 91 M HN 0.085 nan 8.290 nan 0.000 0.415 92 E N 0.870 121.086 120.200 0.028 0.000 2.268 92 E HA -0.134 4.215 4.350 -0.001 0.000 0.195 92 E C 1.834 178.446 176.600 0.019 0.000 0.995 92 E CA 1.354 57.768 56.400 0.024 0.000 0.836 92 E CB -0.733 28.978 29.700 0.019 0.000 0.763 92 E HN 0.829 nan 8.360 nan 0.000 0.491 93 I N -2.940 117.641 120.570 0.017 0.000 2.928 93 I HA -0.017 4.152 4.170 -0.001 0.000 0.266 93 I C 1.469 177.590 176.117 0.007 0.000 1.234 93 I CA 0.966 62.270 61.300 0.007 0.000 1.483 93 I CB 0.048 38.050 38.000 0.003 0.000 1.097 93 I HN -0.091 nan 8.210 nan 0.000 0.455 94 L N 0.035 121.282 121.223 0.039 0.000 3.410 94 L HA 0.324 4.663 4.340 -0.001 0.000 0.309 94 L C 1.691 178.649 176.870 0.147 0.000 1.254 94 L CA -0.205 54.687 54.840 0.086 0.000 1.048 94 L CB 0.275 42.410 42.059 0.127 0.000 1.442 94 L HN 0.009 nan 8.230 nan 0.000 0.615 95 R N 0.875 121.430 120.500 0.091 0.000 2.200 95 R HA 0.112 4.451 4.340 -0.001 0.000 0.208 95 R C 1.705 178.057 176.300 0.087 0.000 1.033 95 R CA 1.510 57.662 56.100 0.086 0.000 1.000 95 R CB -0.032 30.299 30.300 0.052 0.000 0.906 95 R HN 0.198 nan 8.270 nan 0.000 0.462 96 G N -0.894 107.946 108.800 0.066 0.000 2.743 96 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.206 96 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.206 96 G C 0.960 175.877 174.900 0.029 0.000 1.115 96 G CA 0.388 45.517 45.100 0.049 0.000 0.782 96 G HN 0.399 nan 8.290 nan 0.000 0.524 97 D N 1.088 121.479 120.400 -0.014 0.000 2.157 97 D HA -0.233 4.407 4.640 -0.001 0.000 0.191 97 D C 1.647 177.810 176.300 -0.227 0.000 1.004 97 D CA 1.237 55.140 54.000 -0.162 0.000 0.854 97 D CB -0.351 40.273 40.800 -0.293 0.000 0.936 97 D HN 0.286 nan 8.370 nan 0.000 0.446 98 F N -0.174 119.772 119.950 -0.007 0.000 2.802 98 F HA 0.152 4.678 4.527 -0.001 0.000 0.300 98 F C 2.428 178.223 175.800 -0.008 0.000 1.168 98 F CA 0.371 58.365 58.000 -0.009 0.000 1.433 98 F CB 0.162 39.157 39.000 -0.010 0.000 1.115 98 F HN -0.082 nan 8.300 nan 0.000 0.582 99 S N -1.349 114.420 115.700 0.114 0.000 2.517 99 S HA -0.058 4.411 4.470 -0.001 0.000 0.214 99 S C 2.073 176.686 174.600 0.022 0.000 0.991 99 S CA 0.736 58.974 58.200 0.063 0.000 0.906 99 S CB -0.098 63.133 63.200 0.052 0.000 0.789 99 S HN 0.411 nan 8.310 nan 0.000 0.513 100 S N 1.353 117.045 115.700 -0.012 0.000 2.503 100 S HA 0.304 4.774 4.470 -0.001 0.000 0.217 100 S C 1.827 176.398 174.600 -0.048 0.000 0.999 100 S CA 0.395 58.574 58.200 -0.034 0.000 0.914 100 S CB -0.083 63.084 63.200 -0.056 0.000 0.782 100 S HN 0.387 nan 8.310 nan 0.000 0.520 101 A N 3.116 125.898 122.820 -0.064 0.000 1.970 101 A HA -0.026 4.294 4.320 -0.001 0.000 0.216 101 A C 1.989 179.566 177.584 -0.013 0.000 1.170 101 A CA 1.461 53.463 52.037 -0.059 0.000 0.645 101 A CB -1.021 17.933 19.000 -0.077 0.000 0.816 101 A HN 0.801 nan 8.150 nan 0.000 0.447 102 N N 0.073 118.783 118.700 0.016 0.000 2.216 102 N HA -0.143 4.596 4.740 -0.001 0.000 0.183 102 N C 1.180 176.700 175.510 0.017 0.000 1.017 102 N CA 1.915 54.978 53.050 0.021 0.000 0.861 102 N CB -0.949 37.559 38.487 0.035 0.000 0.986 102 N HN 0.635 nan 8.380 nan 0.000 0.428 103 N N -0.304 118.403 118.700 0.013 0.000 2.244 103 N HA -0.059 4.680 4.740 -0.001 0.000 0.183 103 N C 1.689 177.209 175.510 0.016 0.000 1.016 103 N CA 0.281 53.340 53.050 0.014 0.000 0.866 103 N CB -0.106 38.386 38.487 0.007 0.000 0.980 103 N HN 0.272 nan 8.380 nan 0.000 0.430 104 R N 1.070 121.573 120.500 0.005 0.000 2.127 104 R HA -0.125 4.214 4.340 -0.001 0.000 0.238 104 R C 0.649 176.974 176.300 0.042 0.000 1.134 104 R CA 1.524 57.630 56.100 0.010 0.000 0.975 104 R CB 0.104 30.393 30.300 -0.019 0.000 0.865 104 R HN 0.208 nan 8.270 nan 0.000 0.447 105 D N -0.440 119.981 120.400 0.035 0.000 2.323 105 D HA -0.050 4.589 4.640 -0.001 0.000 0.209 105 D C 1.211 177.581 176.300 0.118 0.000 0.973 105 D CA 0.404 54.452 54.000 0.080 0.000 0.874 105 D CB -0.120 40.693 40.800 0.022 0.000 0.930 105 D HN 0.161 nan 8.370 nan 0.000 0.521 106 N N 0.138 118.881 118.700 0.071 0.000 2.073 106 N HA -0.175 4.565 4.740 -0.001 0.000 0.199 106 N C 1.609 177.158 175.510 0.065 0.000 1.023 106 N CA 1.827 54.912 53.050 0.058 0.000 0.880 106 N CB -0.745 37.764 38.487 0.037 0.000 1.052 106 N HN 0.196 nan 8.380 nan 0.000 0.449 107 T N -0.793 113.804 114.554 0.071 0.000 2.857 107 T HA -0.093 4.256 4.350 -0.001 0.000 0.266 107 T C 1.705 176.440 174.700 0.059 0.000 1.048 107 T CA 0.697 62.828 62.100 0.051 0.000 1.139 107 T CB -0.405 68.488 68.868 0.042 0.000 0.874 107 T HN 0.266 nan 8.240 nan 0.000 0.455 108 Y N 2.216 122.517 120.300 0.001 0.000 2.373 108 Y HA -0.041 4.508 4.550 -0.001 0.000 0.293 108 Y C 2.018 177.920 175.900 0.003 0.000 1.129 108 Y CA 0.704 58.805 58.100 0.002 0.000 1.226 108 Y CB -0.502 37.959 38.460 0.003 0.000 1.000 108 Y HN 0.294 nan 8.280 nan 0.000 0.549 109 N N -0.759 118.054 118.700 0.189 0.000 2.058 109 N HA -0.148 4.591 4.740 -0.001 0.000 0.191 109 N C 1.615 177.158 175.510 0.054 0.000 1.037 109 N CA 1.723 54.845 53.050 0.121 0.000 0.848 109 N CB -0.044 38.492 38.487 0.083 0.000 1.021 109 N HN 0.303 nan 8.380 nan 0.000 0.422 110 R N 0.016 120.532 120.500 0.026 0.000 2.084 110 R HA 0.199 4.538 4.340 -0.001 0.000 0.209 110 R C 2.114 178.398 176.300 -0.027 0.000 1.173 110 R CA 0.324 56.425 56.100 0.002 0.000 1.053 110 R CB -0.550 29.753 30.300 0.006 0.000 0.948 110 R HN -0.044 nan 8.270 nan 0.000 0.460 111 V N 2.382 122.275 119.914 -0.035 0.000 2.688 111 V HA -0.246 3.874 4.120 -0.001 0.000 0.256 111 V C 2.420 178.451 176.094 -0.105 0.000 1.084 111 V CA 2.243 64.508 62.300 -0.057 0.000 1.103 111 V CB -0.580 31.214 31.823 -0.049 0.000 0.688 111 V HN 0.479 nan 8.190 nan 0.000 0.480 112 S N -0.895 114.708 115.700 -0.161 0.000 2.387 112 S HA -0.099 4.371 4.470 -0.001 0.000 0.221 112 S C 1.930 176.457 174.600 -0.122 0.000 1.041 112 S CA 0.749 58.811 58.200 -0.230 0.000 0.959 112 S CB -0.277 62.619 63.200 -0.507 0.000 0.843 112 S HN 0.526 nan 8.310 nan 0.000 0.488 113 E N 2.084 122.242 120.200 -0.070 0.000 2.017 113 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 113 E C 1.623 178.207 176.600 -0.027 0.000 0.997 113 E CA 1.643 58.026 56.400 -0.029 0.000 0.804 113 E CB -0.660 29.040 29.700 0.000 0.000 0.757 113 E HN 0.475 nan 8.360 nan 0.000 0.448 114 D N 0.676 121.061 120.400 -0.024 0.000 2.133 114 D HA -0.177 4.462 4.640 -0.001 0.000 0.195 114 D C 2.264 178.548 176.300 -0.025 0.000 0.997 114 D CA 0.810 54.798 54.000 -0.020 0.000 0.840 114 D CB -0.232 40.558 40.800 -0.016 0.000 0.947 114 D HN 0.237 nan 8.370 nan 0.000 0.452 115 L N 0.531 121.732 121.223 -0.038 0.000 2.012 115 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 115 L C 2.697 179.546 176.870 -0.036 0.000 1.073 115 L CA 1.155 55.971 54.840 -0.040 0.000 0.748 115 L CB -0.313 41.712 42.059 -0.057 0.000 0.891 115 L HN -0.039 nan 8.230 nan 0.000 0.431 116 R N -0.135 120.342 120.500 -0.039 0.000 2.127 116 R HA -0.163 4.176 4.340 -0.001 0.000 0.238 116 R C 2.568 178.857 176.300 -0.019 0.000 1.134 116 R CA 1.729 57.811 56.100 -0.029 0.000 0.975 116 R CB -0.416 29.869 30.300 -0.026 0.000 0.865 116 R HN 0.521 nan 8.270 nan 0.000 0.447 117 S N 0.364 116.054 115.700 -0.016 0.000 2.406 117 S HA -0.081 4.388 4.470 -0.001 0.000 0.228 117 S C 1.911 176.504 174.600 -0.012 0.000 1.020 117 S CA 0.504 58.698 58.200 -0.011 0.000 0.965 117 S CB -0.067 63.128 63.200 -0.009 0.000 0.798 117 S HN 0.262 nan 8.310 nan 0.000 0.488 118 R N 0.542 121.033 120.500 -0.015 0.000 2.073 118 R HA 0.183 4.522 4.340 -0.001 0.000 0.229 118 R C 2.194 178.486 176.300 -0.014 0.000 1.120 118 R CA 1.321 57.413 56.100 -0.014 0.000 0.967 118 R CB -0.425 29.866 30.300 -0.016 0.000 0.862 118 R HN 0.359 nan 8.270 nan 0.000 0.436 119 I N 1.267 121.827 120.570 -0.017 0.000 2.286 119 I HA -0.245 3.924 4.170 -0.001 0.000 0.248 119 I C 2.529 178.639 176.117 -0.013 0.000 1.115 119 I CA 1.405 62.696 61.300 -0.016 0.000 1.392 119 I CB -0.869 37.120 38.000 -0.018 0.000 1.065 119 I HN 0.300 nan 8.210 nan 0.000 0.418 120 E N 1.376 121.569 120.200 -0.012 0.000 2.016 120 E HA -0.135 4.215 4.350 -0.001 0.000 0.190 120 E C 2.281 178.875 176.600 -0.010 0.000 0.985 120 E CA 1.142 57.536 56.400 -0.010 0.000 0.802 120 E CB -0.131 29.564 29.700 -0.008 0.000 0.762 120 E HN 0.214 nan 8.360 nan 0.000 0.448 121 V N 3.013 122.921 119.914 -0.009 0.000 2.828 121 V HA -0.222 3.898 4.120 -0.001 0.000 0.260 121 V C 2.516 178.605 176.094 -0.008 0.000 1.101 121 V CA 1.218 63.513 62.300 -0.008 0.000 1.123 121 V CB -0.623 31.197 31.823 -0.007 0.000 0.704 121 V HN 0.372 nan 8.190 nan 0.000 0.493 122 L N 0.466 121.683 121.223 -0.009 0.000 2.042 122 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 122 L C 2.330 179.194 176.870 -0.011 0.000 1.076 122 L CA 2.151 56.986 54.840 -0.009 0.000 0.749 122 L CB -0.823 41.230 42.059 -0.010 0.000 0.893 122 L HN 0.342 nan 8.230 nan 0.000 0.432 123 K N -0.463 119.930 120.400 -0.012 0.000 2.103 123 K HA -0.114 4.206 4.320 -0.001 0.000 0.204 123 K C 2.040 178.629 176.600 -0.019 0.000 1.052 123 K CA 0.938 57.216 56.287 -0.015 0.000 0.945 123 K CB -0.093 32.399 32.500 -0.014 0.000 0.722 123 K HN 0.352 nan 8.250 nan 0.000 0.443 124 R N 1.173 121.663 120.500 -0.016 0.000 2.154 124 R HA -0.166 4.174 4.340 -0.001 0.000 0.248 124 R C 2.080 178.367 176.300 -0.020 0.000 1.155 124 R CA 1.480 57.569 56.100 -0.018 0.000 0.979 124 R CB -0.098 30.195 30.300 -0.012 0.000 0.869 124 R HN 0.203 nan 8.270 nan 0.000 0.452 125 K N -0.171 120.220 120.400 -0.015 0.000 2.044 125 K HA -0.008 4.312 4.320 -0.001 0.000 0.204 125 K C 1.976 178.563 176.600 -0.022 0.000 1.045 125 K CA 0.713 56.992 56.287 -0.013 0.000 0.951 125 K CB -0.294 32.204 32.500 -0.004 0.000 0.738 125 K HN -0.028 nan 8.250 nan 0.000 0.443 126 V N 1.996 121.898 119.914 -0.020 0.000 3.026 126 V HA -0.172 3.947 4.120 -0.001 0.000 0.265 126 V C 1.864 177.937 176.094 -0.036 0.000 1.121 126 V CA 0.995 63.282 62.300 -0.021 0.000 1.142 126 V CB -0.273 31.541 31.823 -0.015 0.000 0.730 126 V HN 0.222 nan 8.190 nan 0.000 0.503 127 I N -0.179 120.363 120.570 -0.047 0.000 2.480 127 I HA -0.019 4.150 4.170 -0.001 0.000 0.251 127 I C 2.287 178.332 176.117 -0.121 0.000 1.124 127 I CA 1.242 62.502 61.300 -0.066 0.000 1.444 127 I CB -0.412 37.554 38.000 -0.056 0.000 1.098 127 I HN 0.278 nan 8.210 nan 0.000 0.428 128 E N 0.824 120.941 120.200 -0.138 0.000 2.049 128 E HA -0.279 4.070 4.350 -0.001 0.000 0.198 128 E C 2.178 178.599 176.600 -0.298 0.000 1.007 128 E CA 1.445 57.680 56.400 -0.275 0.000 0.809 128 E CB -0.416 29.198 29.700 -0.142 0.000 0.749 128 E HN 0.353 nan 8.360 nan 0.000 0.450 129 K N 0.313 120.656 120.400 -0.095 0.000 2.097 129 K HA -0.042 4.278 4.320 -0.001 0.000 0.205 129 K C 2.189 178.782 176.600 -0.013 0.000 1.050 129 K CA 0.460 56.744 56.287 -0.005 0.000 0.938 129 K CB -0.338 32.172 32.500 0.017 0.000 0.718 129 K HN -0.051 nan 8.250 nan 0.000 0.442 130 V N 0.526 120.414 119.914 -0.042 0.000 2.323 130 V HA -0.229 3.890 4.120 -0.001 0.000 0.244 130 V C 2.314 178.382 176.094 -0.042 0.000 1.041 130 V CA 1.590 63.873 62.300 -0.029 0.000 1.025 130 V CB -0.460 31.345 31.823 -0.030 0.000 0.656 130 V HN 0.295 nan 8.190 nan 0.000 0.451 131 Q N 0.703 120.440 119.800 -0.106 0.000 1.967 131 Q HA -0.280 4.060 4.340 -0.001 0.000 0.210 131 Q C 2.073 178.046 176.000 -0.045 0.000 1.005 131 Q CA 2.618 58.350 55.803 -0.118 0.000 0.862 131 Q CB -0.783 27.822 28.738 -0.221 0.000 0.939 131 Q HN 0.781 nan 8.270 nan 0.000 0.417 132 H N -1.322 117.748 119.070 0.001 0.000 2.394 132 H HA -0.174 4.381 4.556 -0.001 0.000 0.297 132 H C 1.729 177.058 175.328 0.001 0.000 1.113 132 H CA 1.009 57.057 56.048 0.001 0.000 1.277 132 H CB -0.038 29.724 29.762 0.000 0.000 1.370 132 H HN 0.229 nan 8.280 nan 0.000 0.506 133 I N 0.827 121.464 120.570 0.111 0.000 2.493 133 I HA -0.197 3.972 4.170 -0.001 0.000 0.254 133 I C 2.089 178.232 176.117 0.042 0.000 1.160 133 I CA 1.272 62.610 61.300 0.063 0.000 1.445 133 I CB -0.408 37.616 38.000 0.040 0.000 1.086 133 I HN 0.293 nan 8.210 nan 0.000 0.433 134 Q N -0.361 119.460 119.800 0.035 0.000 2.172 134 Q HA -0.110 4.229 4.340 -0.001 0.000 0.200 134 Q C 2.328 178.346 176.000 0.031 0.000 0.964 134 Q CA 1.065 56.882 55.803 0.024 0.000 0.855 134 Q CB -0.142 28.603 28.738 0.012 0.000 0.918 134 Q HN 0.536 nan 8.270 nan 0.000 0.444 135 L N -0.021 121.231 121.223 0.048 0.000 2.072 135 L HA -0.138 4.202 4.340 -0.001 0.000 0.205 135 L C 1.804 178.697 176.870 0.038 0.000 1.079 135 L CA 0.863 55.732 54.840 0.048 0.000 0.752 135 L CB -0.051 42.053 42.059 0.074 0.000 0.906 135 L HN 0.185 nan 8.230 nan 0.000 0.436 136 L N 0.020 121.269 121.223 0.043 0.000 2.093 136 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 136 L C 2.619 179.502 176.870 0.022 0.000 1.085 136 L CA 1.568 56.425 54.840 0.028 0.000 0.755 136 L CB -1.455 40.620 42.059 0.027 0.000 0.904 136 L HN 0.472 nan 8.230 nan 0.000 0.435 137 Q N -0.352 119.463 119.800 0.024 0.000 2.045 137 Q HA -0.286 4.054 4.340 -0.001 0.000 0.206 137 Q C 2.219 178.230 176.000 0.018 0.000 0.991 137 Q CA 2.208 58.022 55.803 0.019 0.000 0.851 137 Q CB -0.057 28.691 28.738 0.017 0.000 0.911 137 Q HN 0.204 nan 8.270 nan 0.000 0.418 138 K N 0.761 121.172 120.400 0.019 0.000 2.001 138 K HA -0.128 4.191 4.320 -0.001 0.000 0.208 138 K C 1.615 178.225 176.600 0.017 0.000 1.048 138 K CA 1.456 57.754 56.287 0.017 0.000 0.932 138 K CB -0.405 32.105 32.500 0.017 0.000 0.715 138 K HN 0.075 nan 8.250 nan 0.000 0.437 139 N N 0.448 119.159 118.700 0.018 0.000 2.073 139 N HA -0.211 4.528 4.740 -0.001 0.000 0.199 139 N C 1.763 177.283 175.510 0.016 0.000 1.023 139 N CA 2.276 55.335 53.050 0.016 0.000 0.880 139 N CB -0.622 37.873 38.487 0.014 0.000 1.052 139 N HN 0.329 nan 8.380 nan 0.000 0.449 140 V N -1.098 118.826 119.914 0.017 0.000 2.488 140 V HA -0.000 4.119 4.120 -0.001 0.000 0.246 140 V C 2.434 178.542 176.094 0.024 0.000 1.046 140 V CA 1.366 63.677 62.300 0.019 0.000 1.053 140 V CB -0.564 31.268 31.823 0.015 0.000 0.679 140 V HN 0.172 nan 8.190 nan 0.000 0.458 141 R N 1.012 121.526 120.500 0.023 0.000 2.133 141 R HA -0.253 4.087 4.340 -0.001 0.000 0.245 141 R C 2.377 178.694 176.300 0.028 0.000 1.137 141 R CA 2.372 58.488 56.100 0.026 0.000 0.947 141 R CB -0.917 29.395 30.300 0.021 0.000 0.865 141 R HN 0.629 nan 8.270 nan 0.000 0.437 142 A N 0.936 123.770 122.820 0.023 0.000 1.863 142 A HA -0.363 3.957 4.320 -0.001 0.000 0.218 142 A C 2.101 179.701 177.584 0.028 0.000 1.233 142 A CA 2.199 54.249 52.037 0.021 0.000 0.655 142 A CB -1.158 17.852 19.000 0.017 0.000 0.839 142 A HN 0.675 nan 8.150 nan 0.000 0.454 143 Q N -1.380 118.438 119.800 0.029 0.000 2.197 143 Q HA -0.210 4.129 4.340 -0.001 0.000 0.207 143 Q C 1.864 177.901 176.000 0.061 0.000 0.984 143 Q CA 1.817 57.642 55.803 0.037 0.000 0.869 143 Q CB -0.212 28.544 28.738 0.031 0.000 0.906 143 Q HN 0.542 nan 8.270 nan 0.000 0.426 144 L N -0.429 120.835 121.223 0.068 0.000 2.022 144 L HA -0.092 4.247 4.340 -0.001 0.000 0.204 144 L C 2.338 179.279 176.870 0.118 0.000 1.076 144 L CA 1.723 56.632 54.840 0.116 0.000 0.749 144 L CB -1.236 40.882 42.059 0.098 0.000 0.903 144 L HN 0.248 nan 8.230 nan 0.000 0.439 145 V N 0.070 120.023 119.914 0.066 0.000 2.277 145 V HA -0.379 3.741 4.120 -0.001 0.000 0.253 145 V C 2.399 178.493 176.094 -0.000 0.000 1.067 145 V CA 2.615 64.930 62.300 0.025 0.000 1.047 145 V CB -0.623 31.208 31.823 0.013 0.000 0.649 145 V HN 0.697 nan 8.190 nan 0.000 0.447 146 D N -0.806 119.603 120.400 0.016 0.000 2.133 146 D HA -0.216 4.424 4.640 -0.001 0.000 0.192 146 D C 2.133 178.430 176.300 -0.004 0.000 1.001 146 D CA 2.344 56.348 54.000 0.006 0.000 0.844 146 D CB -0.232 40.580 40.800 0.020 0.000 0.944 146 D HN 0.432 nan 8.370 nan 0.000 0.447 147 M N 0.081 119.702 119.600 0.036 0.000 2.098 147 M HA -0.080 4.399 4.480 -0.001 0.000 0.262 147 M C 2.256 178.447 176.300 -0.180 0.000 1.072 147 M CA 0.997 56.323 55.300 0.044 0.000 1.133 147 M CB -1.054 31.707 32.600 0.267 0.000 1.344 147 M HN 0.023 nan 8.290 nan 0.000 0.414 148 K N 0.225 120.410 120.400 -0.359 0.000 2.049 148 K HA -0.262 4.058 4.320 -0.001 0.000 0.219 148 K C 2.148 178.552 176.600 -0.326 0.000 1.056 148 K CA 2.173 58.076 56.287 -0.640 0.000 0.946 148 K CB -0.049 32.242 32.500 -0.348 0.000 0.723 148 K HN 0.107 nan 8.250 nan 0.000 0.453 149 R N 0.069 120.468 120.500 -0.169 0.000 2.113 149 R HA -0.187 4.152 4.340 -0.001 0.000 0.231 149 R C 2.355 178.599 176.300 -0.093 0.000 1.129 149 R CA 1.973 58.010 56.100 -0.104 0.000 0.915 149 R CB -0.747 29.518 30.300 -0.058 0.000 0.837 149 R HN 0.225 nan 8.270 nan 0.000 0.430 150 L N 1.199 122.380 121.223 -0.069 0.000 2.081 150 L HA -0.213 4.126 4.340 -0.001 0.000 0.212 150 L C 2.049 178.889 176.870 -0.050 0.000 1.080 150 L CA 2.058 56.873 54.840 -0.042 0.000 0.754 150 L CB -0.626 41.423 42.059 -0.016 0.000 0.893 150 L HN 0.218 nan 8.230 nan 0.000 0.433 151 E N -1.013 119.134 120.200 -0.088 0.000 2.051 151 E HA -0.197 4.153 4.350 -0.001 0.000 0.192 151 E C 2.239 178.787 176.600 -0.087 0.000 0.991 151 E CA 1.777 58.126 56.400 -0.085 0.000 0.799 151 E CB -0.577 29.018 29.700 -0.175 0.000 0.748 151 E HN 0.330 nan 8.360 nan 0.000 0.449 152 V N 0.556 120.396 119.914 -0.122 0.000 2.427 152 V HA -0.196 3.923 4.120 -0.001 0.000 0.248 152 V C 1.794 177.855 176.094 -0.053 0.000 1.051 152 V CA 2.627 64.876 62.300 -0.084 0.000 1.048 152 V CB -0.474 31.294 31.823 -0.091 0.000 0.666 152 V HN 0.400 nan 8.190 nan 0.000 0.456 153 D N -0.599 119.770 120.400 -0.052 0.000 2.264 153 D HA -0.104 4.535 4.640 -0.001 0.000 0.208 153 D C 1.884 178.170 176.300 -0.023 0.000 0.966 153 D CA 1.443 55.423 54.000 -0.033 0.000 0.864 153 D CB -0.229 40.553 40.800 -0.030 0.000 0.933 153 D HN 0.582 nan 8.370 nan 0.000 0.499 154 I N -0.129 120.428 120.570 -0.021 0.000 2.406 154 I HA -0.133 4.036 4.170 -0.001 0.000 0.249 154 I C 1.867 177.978 176.117 -0.010 0.000 1.122 154 I CA 0.930 62.223 61.300 -0.011 0.000 1.431 154 I CB -0.209 37.789 38.000 -0.004 0.000 1.087 154 I HN 0.020 nan 8.210 nan 0.000 0.424 155 D N 1.451 121.842 120.400 -0.015 0.000 2.117 155 D HA -0.170 4.470 4.640 -0.001 0.000 0.197 155 D C 2.145 178.438 176.300 -0.011 0.000 0.987 155 D CA 1.343 55.337 54.000 -0.011 0.000 0.829 155 D CB 0.018 40.809 40.800 -0.015 0.000 0.961 155 D HN 0.241 nan 8.370 nan 0.000 0.460 156 I N 0.234 120.796 120.570 -0.015 0.000 2.163 156 I HA -0.257 3.913 4.170 -0.001 0.000 0.243 156 I C 2.415 178.527 176.117 -0.009 0.000 1.085 156 I CA 1.036 62.328 61.300 -0.012 0.000 1.347 156 I CB -0.144 37.847 38.000 -0.015 0.000 1.044 156 I HN 0.004 nan 8.210 nan 0.000 0.408 157 K N 0.571 120.966 120.400 -0.009 0.000 2.026 157 K HA -0.106 4.213 4.320 -0.001 0.000 0.208 157 K C 2.103 178.700 176.600 -0.004 0.000 1.048 157 K CA 1.476 57.759 56.287 -0.006 0.000 0.929 157 K CB -0.392 32.105 32.500 -0.006 0.000 0.713 157 K HN 0.360 nan 8.250 nan 0.000 0.439 158 I N 0.687 121.255 120.570 -0.003 0.000 2.179 158 I HA -0.284 3.885 4.170 -0.001 0.000 0.242 158 I C 2.817 178.933 176.117 -0.002 0.000 1.088 158 I CA 1.181 62.480 61.300 -0.001 0.000 1.357 158 I CB -0.288 37.712 38.000 0.000 0.000 1.051 158 I HN 0.190 nan 8.210 nan 0.000 0.409 159 R N 0.536 121.034 120.500 -0.003 0.000 2.096 159 R HA -0.187 4.153 4.340 -0.001 0.000 0.235 159 R C 2.478 178.776 176.300 -0.003 0.000 1.127 159 R CA 1.650 57.749 56.100 -0.002 0.000 0.968 159 R CB -0.227 30.071 30.300 -0.003 0.000 0.861 159 R HN 0.202 nan 8.270 nan 0.000 0.440 160 S N -0.380 115.318 115.700 -0.003 0.000 2.420 160 S HA -0.165 4.304 4.470 -0.001 0.000 0.237 160 S C 1.725 176.324 174.600 -0.002 0.000 1.023 160 S CA 1.390 59.588 58.200 -0.003 0.000 0.991 160 S CB -0.346 62.851 63.200 -0.004 0.000 0.792 160 S HN 0.608 nan 8.310 nan 0.000 0.488 161 C N 1.168 120.467 119.300 -0.002 0.000 2.491 161 C HA 0.205 4.664 4.460 -0.001 0.000 0.277 161 C C 2.524 177.513 174.990 -0.001 0.000 1.455 161 C CA -0.022 58.995 59.018 -0.001 0.000 1.758 161 C CB -1.673 26.066 27.740 -0.001 0.000 1.745 161 C HN 0.601 nan 8.230 nan 0.000 0.558 162 R N 0.915 121.414 120.500 -0.001 0.000 2.103 162 R HA -0.129 4.210 4.340 -0.001 0.000 0.242 162 R C 2.174 178.473 176.300 -0.001 0.000 1.142 162 R CA 1.765 57.864 56.100 -0.001 0.000 0.960 162 R CB -0.495 29.804 30.300 -0.001 0.000 0.858 162 R HN 0.582 nan 8.270 nan 0.000 0.439 163 G N -1.999 106.801 108.800 -0.001 0.000 3.026 163 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.208 163 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.208 163 G C 0.664 175.563 174.900 -0.001 0.000 1.169 163 G CA 0.305 45.405 45.100 -0.001 0.000 0.788 163 G HN 0.263 nan 8.290 nan 0.000 0.533 164 S N -1.397 114.303 115.700 -0.001 0.000 3.019 164 S HA 0.141 4.610 4.470 -0.001 0.000 0.258 164 S C 0.733 175.333 174.600 -0.000 0.000 1.082 164 S CA -0.116 58.084 58.200 -0.001 0.000 0.836 164 S CB 0.516 63.715 63.200 -0.001 0.000 0.834 164 S HN 0.324 nan 8.310 nan 0.000 0.457 165 C N 2.483 121.783 119.300 -0.000 0.000 2.345 165 C HA 0.686 5.145 4.460 -0.001 0.000 0.370 165 C C 2.293 177.283 174.990 0.000 0.000 1.209 165 C CA -0.350 58.668 59.018 -0.000 0.000 2.133 165 C CB 1.291 29.031 27.740 0.000 0.000 2.293 165 C HN 0.646 nan 8.230 nan 0.000 0.544 166 S N 1.443 117.144 115.700 0.000 0.000 2.355 166 S HA -0.099 4.370 4.470 -0.001 0.000 0.210 166 S C 0.832 175.432 174.600 0.001 0.000 1.035 166 S CA 0.739 58.939 58.200 0.000 0.000 1.011 166 S CB -0.349 62.852 63.200 0.000 0.000 1.000 166 S HN 0.777 nan 8.310 nan 0.000 0.423 167 R N 1.629 122.130 120.500 0.001 0.000 2.531 167 R HA 0.594 4.934 4.340 -0.001 0.000 0.273 167 R C -0.981 175.320 176.300 0.001 0.000 1.070 167 R CA 0.136 56.237 56.100 0.001 0.000 1.112 167 R CB 0.823 31.123 30.300 0.001 0.000 1.049 167 R HN 0.575 nan 8.270 nan 0.000 0.508 168 A N 4.148 126.969 122.820 0.001 0.000 2.359 168 A HA 0.329 4.648 4.320 -0.001 0.000 0.303 168 A C -1.291 176.294 177.584 0.002 0.000 1.066 168 A CA -0.782 51.256 52.037 0.001 0.000 0.730 168 A CB 1.291 20.291 19.000 0.001 0.000 1.211 168 A HN 0.691 nan 8.150 nan 0.000 0.439 169 L N 2.715 123.939 121.223 0.002 0.000 2.534 169 L HA 0.443 4.782 4.340 -0.001 0.000 0.271 169 L C 0.732 177.604 176.870 0.004 0.000 1.178 169 L CA 0.640 55.482 54.840 0.003 0.000 0.907 169 L CB 0.433 42.495 42.059 0.004 0.000 1.164 169 L HN 0.843 nan 8.230 nan 0.000 0.482 170 A N 7.331 130.154 122.820 0.004 0.000 2.409 170 A HA 0.724 5.044 4.320 -0.001 0.000 0.262 170 A C -0.185 177.402 177.584 0.006 0.000 1.113 170 A CA -0.348 51.691 52.037 0.005 0.000 0.790 170 A CB 0.156 19.159 19.000 0.004 0.000 1.046 170 A HN 0.858 nan 8.150 nan 0.000 0.496 171 R N 1.417 121.922 120.500 0.007 0.000 2.664 171 R HA 0.534 4.874 4.340 -0.001 0.000 0.260 171 R C -1.893 174.414 176.300 0.012 0.000 1.062 171 R CA -0.806 55.301 56.100 0.011 0.000 0.902 171 R CB 0.865 31.172 30.300 0.012 0.000 1.258 171 R HN 0.453 nan 8.270 nan 0.000 0.465 172 E N 1.208 121.417 120.200 0.015 0.000 2.179 172 E HA 0.376 4.725 4.350 -0.001 0.000 0.275 172 E C -0.925 175.691 176.600 0.027 0.000 0.945 172 E CA -0.880 55.530 56.400 0.017 0.000 0.792 172 E CB 2.457 32.167 29.700 0.016 0.000 1.125 172 E HN 0.376 nan 8.360 nan 0.000 0.397 173 V N 2.673 122.604 119.914 0.027 0.000 2.364 173 V HA 0.143 4.262 4.120 -0.001 0.000 0.272 173 V C -0.258 175.873 176.094 0.061 0.000 1.036 173 V CA -0.567 61.758 62.300 0.042 0.000 0.880 173 V CB 1.224 33.057 31.823 0.015 0.000 0.991 173 V HN 0.632 nan 8.190 nan 0.000 0.460 174 D N 4.293 124.751 120.400 0.097 0.000 2.741 174 D HA 0.188 4.827 4.640 -0.001 0.000 0.233 174 D C 1.427 177.837 176.300 0.183 0.000 1.160 174 D CA -0.197 53.864 54.000 0.101 0.000 1.003 174 D CB 0.325 41.166 40.800 0.069 0.000 1.064 174 D HN 0.578 nan 8.370 nan 0.000 0.503 175 L N -0.109 121.209 121.223 0.158 0.000 2.201 175 L HA -0.029 4.311 4.340 -0.001 0.000 0.212 175 L C 2.066 179.034 176.870 0.164 0.000 1.105 175 L CA 0.778 55.735 54.840 0.194 0.000 0.775 175 L CB -0.532 41.547 42.059 0.033 0.000 0.913 175 L HN 0.063 nan 8.230 nan 0.000 0.440 176 K N 1.621 122.079 120.400 0.096 0.000 2.097 176 K HA -0.331 3.988 4.320 -0.001 0.000 0.214 176 K C 1.680 178.321 176.600 0.069 0.000 1.052 176 K CA 2.522 58.849 56.287 0.066 0.000 0.932 176 K CB -0.721 31.805 32.500 0.043 0.000 0.716 176 K HN 0.580 nan 8.250 nan 0.000 0.455 177 D N -1.149 119.291 120.400 0.067 0.000 2.092 177 D HA -0.195 4.444 4.640 -0.001 0.000 0.193 177 D C 1.807 178.114 176.300 0.012 0.000 0.994 177 D CA 1.626 55.632 54.000 0.010 0.000 0.828 177 D CB -0.423 40.348 40.800 -0.047 0.000 0.963 177 D HN 0.407 nan 8.370 nan 0.000 0.450 178 Y N 0.887 121.187 120.300 0.001 0.000 2.139 178 Y HA -0.199 4.351 4.550 -0.001 0.000 0.282 178 Y C 2.577 178.478 175.900 0.001 0.000 1.179 178 Y CA 1.681 59.782 58.100 0.001 0.000 1.161 178 Y CB -0.141 38.319 38.460 0.001 0.000 0.970 178 Y HN 0.074 nan 8.280 nan 0.000 0.511 179 E N 0.126 120.426 120.200 0.166 0.000 2.031 179 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 179 E C 1.776 178.410 176.600 0.057 0.000 0.994 179 E CA 1.449 57.904 56.400 0.091 0.000 0.800 179 E CB -0.492 29.246 29.700 0.064 0.000 0.752 179 E HN 0.546 nan 8.360 nan 0.000 0.447 180 D N 1.263 121.688 120.400 0.041 0.000 2.106 180 D HA -0.183 4.456 4.640 -0.001 0.000 0.191 180 D C 1.981 178.288 176.300 0.012 0.000 0.997 180 D CA 1.098 55.110 54.000 0.019 0.000 0.834 180 D CB -0.420 40.385 40.800 0.008 0.000 0.956 180 D HN 0.291 nan 8.370 nan 0.000 0.448 181 Q N 0.036 119.837 119.800 0.002 0.000 2.297 181 Q HA -0.157 4.183 4.340 -0.001 0.000 0.208 181 Q C 2.072 178.080 176.000 0.014 0.000 0.981 181 Q CA 0.941 56.738 55.803 -0.010 0.000 0.876 181 Q CB -0.039 28.666 28.738 -0.054 0.000 0.921 181 Q HN 0.505 nan 8.270 nan 0.000 0.446 182 Q N 0.245 120.067 119.800 0.037 0.000 2.084 182 Q HA -0.038 4.301 4.340 -0.001 0.000 0.194 182 Q C 2.078 178.094 176.000 0.026 0.000 0.969 182 Q CA 0.451 56.277 55.803 0.039 0.000 0.829 182 Q CB -0.022 28.750 28.738 0.056 0.000 0.904 182 Q HN 0.100 nan 8.270 nan 0.000 0.464 183 K N 1.354 121.769 120.400 0.025 0.000 2.113 183 K HA -0.269 4.050 4.320 -0.001 0.000 0.208 183 K C 2.020 178.627 176.600 0.012 0.000 1.047 183 K CA 1.622 57.919 56.287 0.018 0.000 0.928 183 K CB -0.021 32.490 32.500 0.018 0.000 0.716 183 K HN 0.210 nan 8.250 nan 0.000 0.446 184 Q N 0.561 120.367 119.800 0.010 0.000 2.016 184 Q HA -0.155 4.184 4.340 -0.001 0.000 0.200 184 Q C 2.264 178.268 176.000 0.006 0.000 0.978 184 Q CA 1.178 56.984 55.803 0.005 0.000 0.833 184 Q CB -0.113 28.626 28.738 0.001 0.000 0.895 184 Q HN 0.388 nan 8.270 nan 0.000 0.427 185 L N 0.919 122.147 121.223 0.008 0.000 2.017 185 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 185 L C 2.063 178.939 176.870 0.010 0.000 1.073 185 L CA 1.888 56.733 54.840 0.008 0.000 0.745 185 L CB -0.761 41.305 42.059 0.011 0.000 0.894 185 L HN 0.312 nan 8.230 nan 0.000 0.432 186 E N -0.000 120.207 120.200 0.012 0.000 2.110 186 E HA -0.286 4.063 4.350 -0.001 0.000 0.193 186 E C 1.992 178.597 176.600 0.008 0.000 0.988 186 E CA 0.976 57.383 56.400 0.011 0.000 0.804 186 E CB -0.244 29.463 29.700 0.012 0.000 0.745 186 E HN 0.570 nan 8.360 nan 0.000 0.458 187 Q N 0.161 119.966 119.800 0.007 0.000 2.165 187 Q HA -0.225 4.114 4.340 -0.001 0.000 0.215 187 Q C 2.022 178.025 176.000 0.005 0.000 1.010 187 Q CA 2.287 58.094 55.803 0.006 0.000 0.896 187 Q CB 0.073 28.814 28.738 0.005 0.000 0.956 187 Q HN 0.159 nan 8.270 nan 0.000 0.413 188 V N -0.311 119.606 119.914 0.005 0.000 2.825 188 V HA -0.114 4.005 4.120 -0.001 0.000 0.246 188 V C 1.953 178.050 176.094 0.005 0.000 1.068 188 V CA 0.894 63.197 62.300 0.005 0.000 1.088 188 V CB -0.162 31.664 31.823 0.004 0.000 0.733 188 V HN 0.337 nan 8.190 nan 0.000 0.468 189 I N 1.031 121.605 120.570 0.007 0.000 2.500 189 I HA -0.040 4.129 4.170 -0.001 0.000 0.252 189 I C 2.321 178.442 176.117 0.006 0.000 1.142 189 I CA 1.214 62.519 61.300 0.007 0.000 1.451 189 I CB -0.415 37.590 38.000 0.009 0.000 1.093 189 I HN 0.263 nan 8.210 nan 0.000 0.430 190 A N 0.567 123.391 122.820 0.006 0.000 2.261 190 A HA -0.020 4.299 4.320 -0.001 0.000 0.208 190 A C 2.009 179.596 177.584 0.003 0.000 1.223 190 A CA 0.747 52.787 52.037 0.005 0.000 0.833 190 A CB -0.350 18.653 19.000 0.005 0.000 0.830 190 A HN 0.340 nan 8.150 nan 0.000 0.483 191 K N -0.127 120.275 120.400 0.003 0.000 2.266 191 K HA 0.063 4.383 4.320 -0.001 0.000 0.209 191 K C -0.644 175.956 176.600 0.001 0.000 1.065 191 K CA 0.340 56.628 56.287 0.002 0.000 0.946 191 K CB 0.176 32.677 32.500 0.002 0.000 1.069 191 K HN 0.330 nan 8.250 nan 0.000 0.472 192 D N 1.878 122.278 120.400 0.001 0.000 2.393 192 D HA 0.119 4.758 4.640 -0.001 0.000 0.232 192 D C 0.539 176.838 176.300 -0.002 0.000 1.192 192 D CA 0.199 54.199 54.000 -0.000 0.000 0.882 192 D CB 1.385 42.185 40.800 0.000 0.000 1.038 192 D HN 0.104 nan 8.370 nan 0.000 0.499 193 L N 1.016 122.237 121.223 -0.003 0.000 2.806 193 L HA 0.114 4.454 4.340 -0.001 0.000 0.242 193 L C 0.216 177.081 176.870 -0.008 0.000 1.068 193 L CA -0.270 54.566 54.840 -0.006 0.000 0.923 193 L CB 0.330 42.386 42.059 -0.005 0.000 1.364 193 L HN 0.172 nan 8.230 nan 0.000 0.511 194 L N 1.636 122.855 121.223 -0.006 0.000 3.573 194 L HA -0.184 4.155 4.340 -0.001 0.000 0.578 194 L C -1.539 175.327 176.870 -0.007 0.000 1.299 194 L CA 0.081 54.917 54.840 -0.007 0.000 0.914 194 L CB -1.290 40.764 42.059 -0.009 0.000 1.563 194 L HN 0.191 nan 8.230 nan 0.000 0.860 195 P HA 0.149 nan 4.420 nan 0.000 0.203 195 P C 1.558 178.856 177.300 -0.004 0.000 1.206 195 P CA 0.901 63.998 63.100 -0.005 0.000 0.896 195 P CB 0.033 31.730 31.700 -0.004 0.000 0.728 196 S N 0.117 115.815 115.700 -0.003 0.000 2.425 196 S HA -0.225 4.244 4.470 -0.001 0.000 0.256 196 S C 1.176 175.775 174.600 -0.002 0.000 1.101 196 S CA 1.605 59.804 58.200 -0.002 0.000 1.188 196 S CB -0.987 62.212 63.200 -0.001 0.000 1.085 196 S HN 0.149 nan 8.310 nan 0.000 0.439 197 R N 2.115 122.614 120.500 -0.002 0.000 2.609 197 R HA 0.204 4.544 4.340 -0.001 0.000 0.271 197 R C 0.267 176.565 176.300 -0.003 0.000 1.403 197 R CA 0.044 56.143 56.100 -0.002 0.000 1.138 197 R CB -0.123 30.175 30.300 -0.002 0.000 1.142 197 R HN 0.310 nan 8.270 nan 0.000 0.559 198 D N 1.769 122.167 120.400 -0.003 0.000 2.394 198 D HA 0.031 4.670 4.640 -0.001 0.000 0.226 198 D C 0.021 176.319 176.300 -0.003 0.000 0.990 198 D CA 0.719 54.716 54.000 -0.004 0.000 0.902 198 D CB 0.565 41.362 40.800 -0.004 0.000 1.038 198 D HN 0.383 nan 8.370 nan 0.000 0.499 199 R N 0.379 120.878 120.500 -0.001 0.000 2.621 199 R HA 0.660 5.000 4.340 -0.001 0.000 0.284 199 R C -0.982 175.319 176.300 0.002 0.000 0.998 199 R CA -0.767 55.333 56.100 -0.000 0.000 0.895 199 R CB 1.693 31.993 30.300 0.001 0.000 1.195 199 R HN -0.269 nan 8.270 nan 0.000 0.450 200 Q N 0.000 119.801 119.800 0.002 0.000 2.315 200 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 200 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 200 Q CB 0.000 28.739 28.738 0.003 0.000 1.108 200 Q HN 0.000 nan 8.270 nan 0.000 0.481