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_D 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 0.000 177.619 177.584 0.059 0.000 1.274 27 A CA 0.000 52.059 52.037 0.037 0.000 0.836 27 A CB 0.000 19.021 19.000 0.035 0.000 0.831 28 C N 0.255 119.628 119.300 0.121 0.000 2.562 28 C HA 0.251 4.711 4.460 -0.000 0.000 0.266 28 C C 1.898 177.063 174.990 0.291 0.000 1.382 28 C CA 0.938 60.111 59.018 0.258 0.000 1.742 28 C CB -1.456 26.481 27.740 0.329 0.000 1.812 28 C HN 0.927 nan 8.230 nan 0.000 0.559 29 K N 1.858 122.351 120.400 0.155 0.000 2.057 29 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 29 K C 0.816 177.478 176.600 0.104 0.000 1.049 29 K CA 1.246 57.610 56.287 0.129 0.000 0.931 29 K CB -0.741 31.802 32.500 0.071 0.000 0.714 29 K HN 0.469 nan 8.250 nan 0.000 0.440 30 D N 1.307 121.728 120.400 0.035 0.000 2.512 30 D HA -0.073 4.567 4.640 -0.000 0.000 0.283 30 D C -0.899 175.337 176.300 -0.107 0.000 1.456 30 D CA 0.418 54.395 54.000 -0.037 0.000 1.224 30 D CB -0.278 40.476 40.800 -0.077 0.000 1.140 30 D HN 0.049 nan 8.370 nan 0.000 0.553 31 S N 3.543 119.227 115.700 -0.026 0.000 3.570 31 S HA -0.036 4.434 4.470 -0.000 0.000 0.259 31 S C 0.811 175.297 174.600 -0.190 0.000 1.150 31 S CA -0.470 57.725 58.200 -0.008 0.000 1.139 31 S CB 0.130 63.382 63.200 0.086 0.000 1.624 31 S HN 0.370 nan 8.310 nan 0.000 0.525 32 D N 0.991 121.066 120.400 -0.542 0.000 2.363 32 D HA -0.004 4.636 4.640 -0.000 0.000 0.220 32 D C 0.161 176.256 176.300 -0.341 0.000 0.994 32 D CA 0.242 53.962 54.000 -0.466 0.000 0.890 32 D CB 0.210 40.645 40.800 -0.609 0.000 0.906 32 D HN 0.604 nan 8.370 nan 0.000 0.530 33 W N 1.957 123.224 121.300 -0.055 0.000 2.251 33 W HA 0.338 4.998 4.660 -0.000 0.000 0.329 33 W C -1.446 175.020 176.519 -0.088 0.000 1.234 33 W CA -1.782 55.522 57.345 -0.069 0.000 1.228 33 W CB -0.643 28.758 29.460 -0.098 0.000 1.135 33 W HN -0.193 nan 8.180 nan 0.000 0.576 34 P HA 0.128 nan 4.420 nan 0.000 0.300 34 P C -1.156 176.195 177.300 0.085 0.000 1.294 34 P CA -0.170 63.052 63.100 0.202 0.000 0.757 34 P CB 0.373 32.190 31.700 0.195 0.000 1.377 35 F N -1.534 118.475 119.950 0.098 0.000 2.469 35 F HA 0.296 4.823 4.527 -0.000 0.000 0.332 35 F C 0.039 175.886 175.800 0.077 0.000 1.103 35 F CA -0.665 57.386 58.000 0.084 0.000 0.979 35 F CB 0.904 39.944 39.000 0.067 0.000 1.137 35 F HN 0.094 nan 8.300 nan 0.000 0.463 36 C N 3.156 122.569 119.300 0.189 0.000 2.555 36 C HA 0.314 4.773 4.460 -0.000 0.000 0.385 36 C C 0.615 175.703 174.990 0.163 0.000 1.296 36 C CA -0.887 58.219 59.018 0.146 0.000 1.757 36 C CB -1.559 26.247 27.740 0.110 0.000 2.445 36 C HN 0.860 nan 8.230 nan 0.000 0.571 37 S N 2.464 118.252 115.700 0.147 0.000 2.617 37 S HA 0.113 4.583 4.470 -0.000 0.000 0.259 37 S C 0.999 175.672 174.600 0.122 0.000 1.301 37 S CA -0.214 58.060 58.200 0.123 0.000 0.984 37 S CB 0.569 63.836 63.200 0.112 0.000 0.954 37 S HN 0.831 nan 8.310 nan 0.000 0.572 38 D N -0.210 120.244 120.400 0.090 0.000 2.312 38 D HA -0.162 4.478 4.640 -0.000 0.000 0.211 38 D C 1.310 177.668 176.300 0.098 0.000 0.964 38 D CA 1.078 55.121 54.000 0.072 0.000 0.877 38 D CB -0.404 40.409 40.800 0.022 0.000 0.924 38 D HN 0.882 nan 8.370 nan 0.000 0.515 39 E N 0.114 120.379 120.200 0.108 0.000 2.340 39 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 39 E C 0.870 177.556 176.600 0.142 0.000 0.996 39 E CA 0.102 56.570 56.400 0.113 0.000 0.869 39 E CB -0.145 29.642 29.700 0.145 0.000 0.835 39 E HN -0.096 nan 8.360 nan 0.000 0.493 40 D N 0.868 121.369 120.400 0.168 0.000 2.182 40 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 40 D C -0.355 176.010 176.300 0.107 0.000 0.986 40 D CA 0.817 54.917 54.000 0.168 0.000 0.847 40 D CB -0.126 40.758 40.800 0.140 0.000 0.942 40 D HN 0.272 nan 8.370 nan 0.000 0.467 41 W N 0.979 122.239 121.300 -0.066 0.000 2.190 41 W HA 0.112 4.772 4.660 0.000 0.000 0.330 41 W C 1.049 177.396 176.519 -0.286 0.000 1.299 41 W CA 0.363 57.634 57.345 -0.123 0.000 1.215 41 W CB 0.461 29.866 29.460 -0.091 0.000 1.147 41 W HN 0.015 nan 8.180 nan 0.000 0.563 42 N N 1.326 119.683 118.700 -0.573 0.000 2.599 42 N HA -0.319 4.421 4.740 -0.000 0.000 0.195 42 N C 0.574 175.781 175.510 -0.505 0.000 1.424 42 N CA 2.395 55.075 53.050 -0.617 0.000 2.559 42 N CB -1.491 36.581 38.487 -0.692 0.000 0.894 42 N HN 0.693 nan 8.380 nan 0.000 0.496 43 Y N 0.135 120.334 120.300 -0.169 0.000 2.558 43 Y HA 0.333 4.883 4.550 -0.000 0.000 0.273 43 Y C 0.455 176.266 175.900 -0.148 0.000 1.100 43 Y CA 0.017 58.042 58.100 -0.124 0.000 1.276 43 Y CB 0.605 39.032 38.460 -0.054 0.000 1.196 43 Y HN -0.208 nan 8.280 nan 0.000 0.527 44 K N 0.757 121.130 120.400 -0.046 0.000 2.464 44 K HA 0.365 4.685 4.320 -0.000 0.000 0.252 44 K C -1.312 175.152 176.600 -0.227 0.000 1.000 44 K CA -0.075 56.151 56.287 -0.102 0.000 0.951 44 K CB 0.913 33.385 32.500 -0.047 0.000 1.183 44 K HN 0.055 nan 8.250 nan 0.000 0.445 45 C N 2.663 121.814 119.300 -0.248 0.000 2.354 45 C HA 0.662 5.122 4.460 -0.000 0.000 0.381 45 C C -1.661 173.213 174.990 -0.193 0.000 1.240 45 C CA -1.098 57.740 59.018 -0.301 0.000 2.089 45 C CB 0.500 28.046 27.740 -0.323 0.000 2.234 45 C HN 0.735 nan 8.230 nan 0.000 0.544 46 P HA 0.379 nan 4.420 nan 0.000 0.283 46 P C -0.914 176.328 177.300 -0.097 0.000 1.278 46 P CA -0.056 62.980 63.100 -0.108 0.000 0.834 46 P CB 0.780 32.446 31.700 -0.057 0.000 1.150 47 S N -0.899 114.749 115.700 -0.086 0.000 2.564 47 S HA 0.241 4.711 4.470 -0.000 0.000 0.278 47 S C 1.519 176.089 174.600 -0.051 0.000 1.333 47 S CA 0.145 58.302 58.200 -0.071 0.000 1.048 47 S CB 0.326 63.487 63.200 -0.066 0.000 0.900 47 S HN 0.629 nan 8.310 nan 0.000 0.505 48 G N 1.664 110.437 108.800 -0.046 0.000 2.443 48 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.219 48 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.219 48 G C 1.338 176.223 174.900 -0.025 0.000 1.131 48 G CA 0.845 45.925 45.100 -0.034 0.000 0.775 48 G HN 0.841 nan 8.290 nan 0.000 0.547 49 C N -0.502 118.784 119.300 -0.024 0.000 2.489 49 C HA 0.132 4.591 4.460 -0.000 0.000 0.279 49 C C 2.714 177.696 174.990 -0.013 0.000 1.266 49 C CA 0.700 59.708 59.018 -0.017 0.000 1.707 49 C CB -0.745 26.985 27.740 -0.016 0.000 2.059 49 C HN 0.469 nan 8.230 nan 0.000 0.481 50 R N -0.006 120.483 120.500 -0.018 0.000 2.189 50 R HA 0.021 4.361 4.340 -0.000 0.000 0.218 50 R C 2.129 178.424 176.300 -0.008 0.000 1.074 50 R CA 0.865 56.958 56.100 -0.013 0.000 0.991 50 R CB -0.090 30.198 30.300 -0.019 0.000 0.883 50 R HN 0.415 nan 8.270 nan 0.000 0.457 51 M N 0.063 119.655 119.600 -0.013 0.000 2.287 51 M HA -0.073 4.407 4.480 -0.000 0.000 0.266 51 M C 1.988 178.285 176.300 -0.004 0.000 1.079 51 M CA 1.263 56.559 55.300 -0.007 0.000 1.146 51 M CB -0.401 32.192 32.600 -0.013 0.000 1.374 51 M HN -0.104 nan 8.290 nan 0.000 0.435 52 K N 0.495 120.890 120.400 -0.008 0.000 2.032 52 K HA -0.097 4.223 4.320 -0.000 0.000 0.209 52 K C 1.839 178.439 176.600 0.001 0.000 1.048 52 K CA 1.980 58.264 56.287 -0.005 0.000 0.927 52 K CB -0.912 31.583 32.500 -0.007 0.000 0.712 52 K HN 0.329 nan 8.250 nan 0.000 0.441 53 G N -0.115 108.686 108.800 0.002 0.000 2.471 53 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.219 53 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.219 53 G C 1.255 176.163 174.900 0.013 0.000 1.125 53 G CA 0.774 45.878 45.100 0.007 0.000 0.775 53 G HN 0.311 nan 8.290 nan 0.000 0.548 54 L N -0.297 120.934 121.223 0.013 0.000 2.554 54 L HA 0.365 4.705 4.340 -0.000 0.000 0.225 54 L C 2.322 179.204 176.870 0.020 0.000 1.104 54 L CA -0.116 54.737 54.840 0.021 0.000 0.866 54 L CB 0.125 42.197 42.059 0.022 0.000 1.047 54 L HN 0.117 nan 8.230 nan 0.000 0.468 55 I N 0.089 120.665 120.570 0.009 0.000 2.546 55 I HA -0.203 3.967 4.170 -0.000 0.000 0.255 55 I C 1.941 178.063 176.117 0.009 0.000 1.163 55 I CA 1.085 62.385 61.300 -0.000 0.000 1.457 55 I CB 0.077 38.072 38.000 -0.008 0.000 1.092 55 I HN 0.242 nan 8.210 nan 0.000 0.434 56 D N 0.488 120.898 120.400 0.017 0.000 2.201 56 D HA -0.162 4.478 4.640 -0.000 0.000 0.209 56 D C 2.048 178.372 176.300 0.040 0.000 0.961 56 D CA 0.839 54.853 54.000 0.024 0.000 0.861 56 D CB 0.163 40.974 40.800 0.018 0.000 0.997 56 D HN 0.199 nan 8.370 nan 0.000 0.486 57 E N -0.023 120.202 120.200 0.040 0.000 2.085 57 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 57 E C 2.044 178.696 176.600 0.086 0.000 0.994 57 E CA 0.801 57.232 56.400 0.052 0.000 0.801 57 E CB 0.005 29.731 29.700 0.042 0.000 0.743 57 E HN 0.095 nan 8.360 nan 0.000 0.453 58 V N 1.352 121.323 119.914 0.095 0.000 2.307 58 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 58 V C 2.171 178.402 176.094 0.228 0.000 1.045 58 V CA 2.425 64.827 62.300 0.170 0.000 1.024 58 V CB -0.538 31.337 31.823 0.087 0.000 0.651 58 V HN 0.353 nan 8.190 nan 0.000 0.449 59 N N -0.672 118.093 118.700 0.110 0.000 2.244 59 N HA -0.163 4.576 4.740 -0.000 0.000 0.183 59 N C 1.893 177.482 175.510 0.132 0.000 1.016 59 N CA 1.615 54.729 53.050 0.106 0.000 0.866 59 N CB -0.191 38.319 38.487 0.038 0.000 0.980 59 N HN 0.562 nan 8.380 nan 0.000 0.430 60 Q N -0.093 119.766 119.800 0.098 0.000 2.030 60 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 60 Q C 1.058 177.106 176.000 0.081 0.000 0.986 60 Q CA 1.656 57.504 55.803 0.074 0.000 0.843 60 Q CB -0.199 28.570 28.738 0.051 0.000 0.904 60 Q HN 0.508 nan 8.270 nan 0.000 0.420 61 D N 0.129 120.586 120.400 0.096 0.000 2.087 61 D HA -0.161 4.479 4.640 -0.000 0.000 0.192 61 D C 1.643 177.947 176.300 0.006 0.000 0.993 61 D CA 1.193 55.211 54.000 0.030 0.000 0.828 61 D CB -0.518 40.284 40.800 0.003 0.000 0.968 61 D HN 0.179 nan 8.370 nan 0.000 0.448 62 F N 0.820 120.771 119.950 0.002 0.000 2.408 62 F HA -0.145 4.382 4.527 -0.000 0.000 0.300 62 F C 2.463 178.265 175.800 0.003 0.000 1.090 62 F CA 1.237 59.238 58.000 0.001 0.000 1.427 62 F CB -0.311 38.689 39.000 0.001 0.000 1.070 62 F HN 0.059 nan 8.300 nan 0.000 0.549 63 T N -2.342 112.306 114.554 0.156 0.000 2.818 63 T HA -0.122 4.228 4.350 -0.000 0.000 0.246 63 T C 1.723 176.453 174.700 0.050 0.000 1.036 63 T CA 0.817 62.972 62.100 0.092 0.000 1.160 63 T CB -0.992 67.921 68.868 0.076 0.000 0.869 63 T HN 0.411 nan 8.240 nan 0.000 0.419 64 N N 1.059 119.780 118.700 0.036 0.000 2.550 64 N HA -0.073 4.667 4.740 -0.000 0.000 0.186 64 N C 2.112 177.619 175.510 -0.004 0.000 1.110 64 N CA 0.152 53.213 53.050 0.017 0.000 0.912 64 N CB -0.132 38.365 38.487 0.016 0.000 0.968 64 N HN 0.381 nan 8.380 nan 0.000 0.448 65 R N 0.407 120.890 120.500 -0.027 0.000 2.119 65 R HA 0.095 4.435 4.340 -0.000 0.000 0.222 65 R C 1.748 178.023 176.300 -0.041 0.000 1.088 65 R CA 0.396 56.459 56.100 -0.063 0.000 0.984 65 R CB -0.059 30.152 30.300 -0.149 0.000 0.884 65 R HN 0.101 nan 8.270 nan 0.000 0.447 66 I N 1.632 122.195 120.570 -0.012 0.000 2.676 66 I HA -0.147 4.023 4.170 -0.000 0.000 0.259 66 I C 1.739 177.867 176.117 0.017 0.000 1.194 66 I CA 0.799 62.103 61.300 0.007 0.000 1.473 66 I CB -0.260 37.761 38.000 0.036 0.000 1.096 66 I HN 0.203 nan 8.210 nan 0.000 0.443 67 N N 0.981 119.694 118.700 0.021 0.000 2.142 67 N HA -0.231 4.509 4.740 -0.000 0.000 0.186 67 N C 1.887 177.418 175.510 0.034 0.000 1.023 67 N CA 1.392 54.462 53.050 0.033 0.000 0.852 67 N CB -0.113 38.392 38.487 0.029 0.000 0.998 67 N HN 0.303 nan 8.380 nan 0.000 0.424 68 K N -0.255 120.155 120.400 0.017 0.000 2.283 68 K HA 0.019 4.339 4.320 -0.000 0.000 0.202 68 K C 1.548 178.156 176.600 0.013 0.000 1.048 68 K CA 0.554 56.850 56.287 0.016 0.000 0.948 68 K CB 0.133 32.633 32.500 0.000 0.000 0.742 68 K HN 0.112 nan 8.250 nan 0.000 0.458 69 L N 0.731 121.955 121.223 0.001 0.000 2.145 69 L HA -0.019 4.321 4.340 -0.000 0.000 0.201 69 L C 2.096 178.956 176.870 -0.017 0.000 1.075 69 L CA 1.272 56.102 54.840 -0.016 0.000 0.773 69 L CB -0.720 41.321 42.059 -0.030 0.000 0.936 69 L HN 0.173 nan 8.230 nan 0.000 0.451 70 K N 0.125 120.530 120.400 0.009 0.000 2.147 70 K HA -0.190 4.130 4.320 -0.000 0.000 0.205 70 K C 1.744 178.418 176.600 0.122 0.000 1.049 70 K CA 1.130 57.432 56.287 0.026 0.000 0.936 70 K CB -0.134 32.414 32.500 0.080 0.000 0.722 70 K HN 0.415 nan 8.250 nan 0.000 0.446 71 N N 0.337 119.120 118.700 0.138 0.000 2.106 71 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 71 N C 1.757 177.376 175.510 0.181 0.000 1.029 71 N CA 1.091 54.258 53.050 0.194 0.000 0.848 71 N CB 0.033 38.586 38.487 0.109 0.000 1.007 71 N HN -0.068 nan 8.380 nan 0.000 0.423 72 S N 0.543 116.293 115.700 0.083 0.000 2.522 72 S HA 0.068 4.538 4.470 -0.000 0.000 0.227 72 S C 1.746 176.367 174.600 0.034 0.000 0.986 72 S CA -0.197 58.041 58.200 0.063 0.000 0.929 72 S CB -0.306 62.909 63.200 0.026 0.000 0.769 72 S HN 0.387 nan 8.310 nan 0.000 0.529 73 L N 0.444 121.629 121.223 -0.062 0.000 2.056 73 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 73 L C 1.504 178.288 176.870 -0.143 0.000 1.078 73 L CA 2.141 56.871 54.840 -0.184 0.000 0.749 73 L CB -1.288 40.534 42.059 -0.395 0.000 0.901 73 L HN 0.353 nan 8.230 nan 0.000 0.433 74 F N 0.978 120.968 119.950 0.066 0.000 2.146 74 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 74 F C 2.592 178.433 175.800 0.069 0.000 1.096 74 F CA 0.922 58.958 58.000 0.059 0.000 1.275 74 F CB -0.692 38.328 39.000 0.033 0.000 1.008 74 F HN 0.113 nan 8.300 nan 0.000 0.480 75 E N -0.724 119.626 120.200 0.249 0.000 2.273 75 E HA -0.270 4.080 4.350 -0.000 0.000 0.198 75 E C 1.759 178.459 176.600 0.167 0.000 1.002 75 E CA 1.264 57.764 56.400 0.168 0.000 0.828 75 E CB -0.565 29.214 29.700 0.132 0.000 0.747 75 E HN 0.582 nan 8.360 nan 0.000 0.491 76 Y N 0.886 121.209 120.300 0.038 0.000 2.436 76 Y HA 0.041 4.591 4.550 -0.000 0.000 0.288 76 Y C 2.092 178.007 175.900 0.025 0.000 1.112 76 Y CA 0.785 58.896 58.100 0.018 0.000 1.220 76 Y CB 0.336 38.791 38.460 -0.008 0.000 1.073 76 Y HN -0.086 nan 8.280 nan 0.000 0.552 77 Q N -0.350 119.508 119.800 0.098 0.000 2.378 77 Q HA -0.090 4.250 4.340 -0.000 0.000 0.205 77 Q C 1.303 177.303 176.000 0.001 0.000 0.954 77 Q CA 0.878 56.700 55.803 0.031 0.000 0.901 77 Q CB 0.239 29.040 28.738 0.105 0.000 0.981 77 Q HN 0.230 nan 8.270 nan 0.000 0.483 78 K N -0.267 120.145 120.400 0.021 0.000 2.308 78 K HA 0.011 4.331 4.320 -0.000 0.000 0.197 78 K C 1.357 177.938 176.600 -0.033 0.000 1.049 78 K CA 0.412 56.703 56.287 0.006 0.000 0.991 78 K CB 0.084 32.605 32.500 0.035 0.000 0.836 78 K HN -0.028 nan 8.250 nan 0.000 0.500 79 N N 1.235 119.898 118.700 -0.061 0.000 2.396 79 N HA -0.132 4.608 4.740 -0.000 0.000 0.180 79 N C 1.377 176.782 175.510 -0.175 0.000 1.028 79 N CA 0.795 53.785 53.050 -0.099 0.000 0.893 79 N CB -0.101 38.332 38.487 -0.091 0.000 0.967 79 N HN 0.112 nan 8.380 nan 0.000 0.440 80 N N 0.760 119.309 118.700 -0.251 0.000 2.188 80 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 80 N C 1.052 176.512 175.510 -0.084 0.000 1.018 80 N CA 1.059 53.963 53.050 -0.243 0.000 0.858 80 N CB -0.020 38.302 38.487 -0.274 0.000 0.989 80 N HN 0.055 nan 8.380 nan 0.000 0.426 81 K N 0.437 120.801 120.400 -0.060 0.000 2.362 81 K HA -0.047 4.273 4.320 -0.000 0.000 0.200 81 K C 0.657 177.259 176.600 0.004 0.000 1.046 81 K CA 0.711 56.986 56.287 -0.019 0.000 0.952 81 K CB -0.074 32.412 32.500 -0.024 0.000 0.753 81 K HN 0.372 nan 8.250 nan 0.000 0.466 82 D N -0.094 120.296 120.400 -0.016 0.000 2.183 82 D HA -0.077 4.562 4.640 -0.000 0.000 0.205 82 D C 1.941 178.238 176.300 -0.005 0.000 0.962 82 D CA 1.179 55.172 54.000 -0.010 0.000 0.849 82 D CB -0.068 40.719 40.800 -0.021 0.000 0.978 82 D HN 0.171 nan 8.370 nan 0.000 0.488 83 S N -0.520 115.172 115.700 -0.013 0.000 2.406 83 S HA -0.135 4.335 4.470 -0.000 0.000 0.224 83 S C 1.891 176.492 174.600 0.001 0.000 1.030 83 S CA 0.557 58.747 58.200 -0.017 0.000 0.958 83 S CB -0.512 62.664 63.200 -0.040 0.000 0.811 83 S HN 0.259 nan 8.310 nan 0.000 0.489 84 H N 1.398 120.438 119.070 -0.049 0.000 2.491 84 H HA 0.130 4.686 4.556 -0.000 0.000 0.290 84 H C 1.833 177.145 175.328 -0.026 0.000 1.050 84 H CA 1.390 57.417 56.048 -0.035 0.000 1.309 84 H CB -0.020 29.721 29.762 -0.035 0.000 1.392 84 H HN 0.481 nan 8.280 nan 0.000 0.554 85 S N 0.186 115.935 115.700 0.081 0.000 2.371 85 S HA -0.078 4.392 4.470 -0.000 0.000 0.224 85 S C 2.127 176.726 174.600 -0.002 0.000 1.029 85 S CA 0.424 58.648 58.200 0.039 0.000 0.978 85 S CB -0.023 63.194 63.200 0.029 0.000 0.833 85 S HN 0.164 nan 8.310 nan 0.000 0.466 86 L N 1.642 122.857 121.223 -0.014 0.000 2.275 86 L HA 0.019 4.359 4.340 -0.000 0.000 0.215 86 L C 2.297 179.139 176.870 -0.046 0.000 1.119 86 L CA 1.456 56.281 54.840 -0.025 0.000 0.790 86 L CB -1.364 40.682 42.059 -0.021 0.000 0.919 86 L HN 0.270 nan 8.230 nan 0.000 0.443 87 T N -1.997 112.508 114.554 -0.081 0.000 2.894 87 T HA -0.079 4.271 4.350 -0.000 0.000 0.258 87 T C 1.783 176.417 174.700 -0.111 0.000 1.043 87 T CA 1.524 63.553 62.100 -0.118 0.000 1.141 87 T CB -0.074 68.672 68.868 -0.204 0.000 0.873 87 T HN 0.280 nan 8.240 nan 0.000 0.449 88 T N 2.577 117.068 114.554 -0.104 0.000 2.904 88 T HA -0.046 4.304 4.350 -0.000 0.000 0.267 88 T C 1.937 176.618 174.700 -0.032 0.000 1.059 88 T CA 0.739 62.803 62.100 -0.060 0.000 1.137 88 T CB -0.241 68.617 68.868 -0.017 0.000 0.879 88 T HN 0.261 nan 8.240 nan 0.000 0.467 89 N N 1.248 119.933 118.700 -0.025 0.000 2.188 89 N HA 0.100 4.840 4.740 -0.000 0.000 0.184 89 N C 1.771 177.271 175.510 -0.017 0.000 1.018 89 N CA 0.787 53.829 53.050 -0.014 0.000 0.858 89 N CB -0.311 38.171 38.487 -0.009 0.000 0.989 89 N HN 0.373 nan 8.380 nan 0.000 0.426 90 I N 0.409 120.962 120.570 -0.027 0.000 2.439 90 I HA -0.092 4.078 4.170 -0.000 0.000 0.251 90 I C 2.075 178.173 176.117 -0.032 0.000 1.139 90 I CA 0.610 61.895 61.300 -0.026 0.000 1.438 90 I CB -0.066 37.916 38.000 -0.031 0.000 1.085 90 I HN 0.080 nan 8.210 nan 0.000 0.427 91 M N -0.157 119.416 119.600 -0.045 0.000 2.358 91 M HA -0.204 4.276 4.480 -0.000 0.000 0.264 91 M C 1.928 178.206 176.300 -0.037 0.000 1.064 91 M CA 1.675 56.944 55.300 -0.052 0.000 1.093 91 M CB -0.503 32.059 32.600 -0.063 0.000 1.401 91 M HN 0.268 nan 8.290 nan 0.000 0.440 92 E N 0.227 120.414 120.200 -0.020 0.000 2.399 92 E HA 0.030 4.380 4.350 -0.000 0.000 0.205 92 E C 1.726 178.332 176.600 0.009 0.000 0.906 92 E CA -0.084 56.313 56.400 -0.005 0.000 0.998 92 E CB 0.274 29.972 29.700 -0.002 0.000 1.002 92 E HN 0.574 nan 8.360 nan 0.000 0.501 93 I N -0.957 119.617 120.570 0.007 0.000 3.291 93 I HA -0.005 4.165 4.170 -0.000 0.000 0.279 93 I C 1.237 177.370 176.117 0.027 0.000 1.294 93 I CA 0.643 61.952 61.300 0.016 0.000 1.428 93 I CB -0.006 38.000 38.000 0.010 0.000 1.070 93 I HN 0.078 nan 8.210 nan 0.000 0.478 94 L N 0.368 121.606 121.223 0.025 0.000 2.470 94 L HA 0.201 4.541 4.340 -0.000 0.000 0.219 94 L C 2.628 179.550 176.870 0.086 0.000 1.071 94 L CA 0.229 55.097 54.840 0.047 0.000 0.850 94 L CB -0.404 41.666 42.059 0.019 0.000 1.040 94 L HN 0.154 nan 8.230 nan 0.000 0.475 95 R N 0.842 121.372 120.500 0.049 0.000 2.189 95 R HA -0.068 4.272 4.340 -0.000 0.000 0.223 95 R C 2.102 178.482 176.300 0.134 0.000 1.092 95 R CA 1.189 57.337 56.100 0.081 0.000 0.989 95 R CB -0.103 30.207 30.300 0.016 0.000 0.876 95 R HN 0.327 nan 8.270 nan 0.000 0.457 96 G N -0.501 108.354 108.800 0.090 0.000 2.426 96 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.214 96 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.214 96 G C 0.638 175.587 174.900 0.082 0.000 1.156 96 G CA 0.411 45.557 45.100 0.077 0.000 0.802 96 G HN 0.253 nan 8.290 nan 0.000 0.534 97 D N -1.047 119.409 120.400 0.092 0.000 2.349 97 D HA 0.121 4.761 4.640 -0.000 0.000 0.224 97 D C 1.228 177.605 176.300 0.129 0.000 1.029 97 D CA -0.115 53.935 54.000 0.085 0.000 0.879 97 D CB 0.140 40.981 40.800 0.067 0.000 0.906 97 D HN 0.327 nan 8.370 nan 0.000 0.528 98 F N -0.014 119.940 119.950 0.007 0.000 2.514 98 F HA 0.082 4.609 4.527 -0.000 0.000 0.281 98 F C 2.098 177.904 175.800 0.010 0.000 1.060 98 F CA 0.403 58.407 58.000 0.007 0.000 1.397 98 F CB 0.010 39.013 39.000 0.004 0.000 1.129 98 F HN -0.235 nan 8.300 nan 0.000 0.620 99 S N 0.190 115.938 115.700 0.080 0.000 2.440 99 S HA -0.180 4.290 4.470 -0.000 0.000 0.238 99 S C 1.997 176.542 174.600 -0.092 0.000 1.010 99 S CA 1.417 59.600 58.200 -0.029 0.000 0.972 99 S CB -0.542 62.699 63.200 0.067 0.000 0.774 99 S HN 0.434 nan 8.310 nan 0.000 0.501 100 S N 1.908 117.574 115.700 -0.057 0.000 2.402 100 S HA -0.011 4.459 4.470 -0.000 0.000 0.229 100 S C 2.294 176.839 174.600 -0.092 0.000 1.021 100 S CA 0.787 58.960 58.200 -0.044 0.000 0.974 100 S CB -0.493 62.704 63.200 -0.004 0.000 0.800 100 S HN 0.642 nan 8.310 nan 0.000 0.484 101 A N 3.012 125.717 122.820 -0.193 0.000 1.948 101 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 101 A C 1.899 179.383 177.584 -0.167 0.000 1.177 101 A CA 2.155 54.067 52.037 -0.208 0.000 0.636 101 A CB -0.525 18.251 19.000 -0.373 0.000 0.815 101 A HN 0.711 nan 8.150 nan 0.000 0.449 102 N N -2.351 116.233 118.700 -0.193 0.000 2.557 102 N HA -0.000 4.739 4.740 -0.000 0.000 0.217 102 N C 1.110 176.575 175.510 -0.075 0.000 1.062 102 N CA 0.813 53.787 53.050 -0.126 0.000 0.863 102 N CB -0.858 37.538 38.487 -0.152 0.000 1.390 102 N HN 0.455 nan 8.380 nan 0.000 0.445 103 N N 0.341 118.993 118.700 -0.079 0.000 2.289 103 N HA 0.024 4.764 4.740 -0.000 0.000 0.184 103 N C 1.391 176.876 175.510 -0.042 0.000 1.016 103 N CA 0.600 53.618 53.050 -0.053 0.000 0.872 103 N CB 0.234 38.691 38.487 -0.049 0.000 0.973 103 N HN 0.325 nan 8.380 nan 0.000 0.433 104 R N 0.452 120.945 120.500 -0.012 0.000 2.090 104 R HA -0.003 4.336 4.340 -0.000 0.000 0.219 104 R C 1.184 177.554 176.300 0.117 0.000 1.100 104 R CA 0.687 56.808 56.100 0.034 0.000 0.991 104 R CB 0.062 30.441 30.300 0.133 0.000 0.893 104 R HN 0.107 nan 8.270 nan 0.000 0.443 105 D N 0.669 121.136 120.400 0.112 0.000 2.144 105 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 105 D C 1.373 177.719 176.300 0.076 0.000 0.984 105 D CA 1.152 55.228 54.000 0.125 0.000 0.834 105 D CB -0.299 40.530 40.800 0.048 0.000 0.955 105 D HN 0.090 nan 8.370 nan 0.000 0.465 106 N N -0.381 118.328 118.700 0.015 0.000 2.223 106 N HA -0.077 4.663 4.740 -0.000 0.000 0.185 106 N C 1.506 176.994 175.510 -0.036 0.000 1.016 106 N CA 1.044 54.088 53.050 -0.009 0.000 0.863 106 N CB -0.373 38.099 38.487 -0.025 0.000 0.983 106 N HN 0.131 nan 8.380 nan 0.000 0.429 107 T N -0.810 113.689 114.554 -0.092 0.000 3.055 107 T HA 0.008 4.358 4.350 -0.000 0.000 0.265 107 T C 0.908 175.436 174.700 -0.286 0.000 1.111 107 T CA 0.710 62.685 62.100 -0.208 0.000 1.118 107 T CB -0.097 68.585 68.868 -0.310 0.000 0.909 107 T HN 0.259 nan 8.240 nan 0.000 0.501 108 Y N 1.685 121.975 120.300 -0.017 0.000 2.507 108 Y HA 0.163 4.713 4.550 -0.000 0.000 0.263 108 Y C 2.297 178.189 175.900 -0.014 0.000 1.093 108 Y CA -0.250 57.841 58.100 -0.015 0.000 1.285 108 Y CB -0.124 38.326 38.460 -0.016 0.000 1.115 108 Y HN 0.230 nan 8.280 nan 0.000 0.533 109 N N 1.579 120.352 118.700 0.122 0.000 2.207 109 N HA -0.170 4.570 4.740 -0.000 0.000 0.182 109 N C 1.611 177.144 175.510 0.039 0.000 1.020 109 N CA 1.616 54.706 53.050 0.067 0.000 0.858 109 N CB -0.715 37.797 38.487 0.042 0.000 0.991 109 N HN 0.426 nan 8.380 nan 0.000 0.427 110 R N 0.044 120.556 120.500 0.020 0.000 2.236 110 R HA 0.178 4.518 4.340 -0.000 0.000 0.208 110 R C 0.962 177.268 176.300 0.010 0.000 1.036 110 R CA 0.686 56.790 56.100 0.006 0.000 1.001 110 R CB -0.286 30.008 30.300 -0.010 0.000 0.896 110 R HN 0.066 nan 8.270 nan 0.000 0.464 111 V N 0.441 120.368 119.914 0.023 0.000 3.235 111 V HA 0.011 4.130 4.120 -0.000 0.000 0.259 111 V C 1.472 177.604 176.094 0.064 0.000 1.133 111 V CA 1.250 63.573 62.300 0.039 0.000 1.128 111 V CB 0.594 32.443 31.823 0.042 0.000 0.757 111 V HN 0.358 nan 8.190 nan 0.000 0.469 112 S N -0.561 115.181 115.700 0.070 0.000 2.528 112 S HA -0.004 4.466 4.470 -0.000 0.000 0.219 112 S C 1.757 176.375 174.600 0.030 0.000 0.985 112 S CA 0.326 58.557 58.200 0.050 0.000 0.914 112 S CB 0.071 63.301 63.200 0.050 0.000 0.776 112 S HN 0.630 nan 8.310 nan 0.000 0.526 113 E N 1.230 121.445 120.200 0.025 0.000 2.107 113 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 113 E C 0.716 177.324 176.600 0.013 0.000 0.982 113 E CA 0.837 57.246 56.400 0.015 0.000 0.809 113 E CB -0.003 29.703 29.700 0.010 0.000 0.756 113 E HN 0.342 nan 8.360 nan 0.000 0.459 114 D N 0.329 120.738 120.400 0.015 0.000 2.363 114 D HA -0.036 4.604 4.640 -0.000 0.000 0.226 114 D C 1.529 177.838 176.300 0.016 0.000 1.020 114 D CA 0.319 54.326 54.000 0.013 0.000 0.892 114 D CB 0.375 41.181 40.800 0.010 0.000 0.900 114 D HN 0.151 nan 8.370 nan 0.000 0.531 115 L N -0.749 120.486 121.223 0.020 0.000 2.575 115 L HA 0.225 4.565 4.340 -0.000 0.000 0.228 115 L C 1.942 178.820 176.870 0.013 0.000 1.075 115 L CA 0.273 55.124 54.840 0.018 0.000 0.867 115 L CB 0.473 42.546 42.059 0.022 0.000 1.097 115 L HN -0.222 nan 8.230 nan 0.000 0.485 116 R N -1.845 118.663 120.500 0.012 0.000 2.144 116 R HA 0.076 4.416 4.340 -0.000 0.000 0.195 116 R C 2.189 178.494 176.300 0.008 0.000 1.077 116 R CA 0.894 56.999 56.100 0.009 0.000 1.120 116 R CB -0.113 30.192 30.300 0.009 0.000 1.060 116 R HN 0.175 nan 8.270 nan 0.000 0.520 117 S N 0.208 115.913 115.700 0.008 0.000 2.442 117 S HA -0.047 4.423 4.470 -0.000 0.000 0.236 117 S C 1.644 176.247 174.600 0.005 0.000 1.007 117 S CA 1.055 59.258 58.200 0.006 0.000 0.965 117 S CB -0.003 63.200 63.200 0.005 0.000 0.773 117 S HN 0.316 nan 8.310 nan 0.000 0.504 118 R N 0.035 120.538 120.500 0.005 0.000 2.105 118 R HA 0.277 4.617 4.340 -0.000 0.000 0.214 118 R C 2.035 178.338 176.300 0.005 0.000 1.091 118 R CA 0.587 56.690 56.100 0.005 0.000 1.007 118 R CB -0.259 30.044 30.300 0.004 0.000 0.912 118 R HN 0.350 nan 8.270 nan 0.000 0.450 119 I N 1.792 122.366 120.570 0.006 0.000 2.423 119 I HA -0.242 3.928 4.170 -0.000 0.000 0.254 119 I C 2.364 178.484 176.117 0.005 0.000 1.151 119 I CA 1.456 62.760 61.300 0.006 0.000 1.421 119 I CB -0.508 37.496 38.000 0.006 0.000 1.079 119 I HN 0.307 nan 8.210 nan 0.000 0.431 120 E N 0.748 120.951 120.200 0.005 0.000 2.122 120 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 120 E C 2.247 178.851 176.600 0.005 0.000 0.977 120 E CA 0.683 57.087 56.400 0.005 0.000 0.820 120 E CB 0.296 29.999 29.700 0.005 0.000 0.770 120 E HN 0.243 nan 8.360 nan 0.000 0.462 121 V N 2.092 122.009 119.914 0.005 0.000 2.626 121 V HA -0.186 3.934 4.120 -0.000 0.000 0.252 121 V C 2.392 178.489 176.094 0.005 0.000 1.067 121 V CA 0.965 63.267 62.300 0.004 0.000 1.081 121 V CB -0.282 31.543 31.823 0.003 0.000 0.686 121 V HN 0.309 nan 8.190 nan 0.000 0.468 122 L N -0.193 121.033 121.223 0.005 0.000 2.121 122 L HA 0.059 4.399 4.340 -0.000 0.000 0.200 122 L C 2.347 179.222 176.870 0.007 0.000 1.077 122 L CA 1.735 56.578 54.840 0.005 0.000 0.766 122 L CB -0.679 41.383 42.059 0.004 0.000 0.931 122 L HN 0.194 nan 8.230 nan 0.000 0.452 123 K N 0.051 120.455 120.400 0.007 0.000 2.211 123 K HA -0.183 4.137 4.320 -0.000 0.000 0.204 123 K C 2.136 178.743 176.600 0.011 0.000 1.047 123 K CA 1.136 57.428 56.287 0.009 0.000 0.935 123 K CB -0.258 32.246 32.500 0.008 0.000 0.728 123 K HN 0.176 nan 8.250 nan 0.000 0.452 124 R N 0.302 120.808 120.500 0.011 0.000 2.092 124 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 124 R C 1.948 178.258 176.300 0.017 0.000 1.119 124 R CA 1.249 57.357 56.100 0.013 0.000 0.970 124 R CB 0.033 30.340 30.300 0.011 0.000 0.864 124 R HN -0.043 nan 8.270 nan 0.000 0.440 125 K N 0.483 120.891 120.400 0.013 0.000 2.057 125 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 125 K C 1.882 178.492 176.600 0.016 0.000 1.050 125 K CA 1.103 57.397 56.287 0.012 0.000 0.935 125 K CB -0.257 32.246 32.500 0.005 0.000 0.715 125 K HN 0.088 nan 8.250 nan 0.000 0.439 126 V N 1.404 121.327 119.914 0.015 0.000 2.515 126 V HA -0.206 3.914 4.120 -0.000 0.000 0.250 126 V C 2.207 178.318 176.094 0.028 0.000 1.058 126 V CA 1.016 63.327 62.300 0.018 0.000 1.064 126 V CB -0.279 31.552 31.823 0.013 0.000 0.675 126 V HN 0.159 nan 8.190 nan 0.000 0.461 127 I N -0.083 120.503 120.570 0.028 0.000 2.546 127 I HA -0.149 4.021 4.170 -0.000 0.000 0.255 127 I C 2.359 178.507 176.117 0.051 0.000 1.163 127 I CA 1.242 62.560 61.300 0.032 0.000 1.457 127 I CB -0.471 37.542 38.000 0.021 0.000 1.092 127 I HN 0.361 nan 8.210 nan 0.000 0.434 128 E N 0.266 120.504 120.200 0.064 0.000 2.338 128 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 128 E C 1.713 178.439 176.600 0.209 0.000 1.007 128 E CA 0.777 57.245 56.400 0.115 0.000 0.849 128 E CB 0.274 30.026 29.700 0.087 0.000 0.774 128 E HN 0.267 nan 8.360 nan 0.000 0.506 129 K N -0.342 120.132 120.400 0.123 0.000 2.244 129 K HA 0.045 4.365 4.320 -0.000 0.000 0.200 129 K C 2.045 178.717 176.600 0.120 0.000 1.052 129 K CA 0.402 56.758 56.287 0.114 0.000 0.980 129 K CB -0.076 32.442 32.500 0.030 0.000 0.838 129 K HN 0.041 nan 8.250 nan 0.000 0.481 130 V N 2.104 122.063 119.914 0.076 0.000 2.594 130 V HA -0.240 3.880 4.120 -0.000 0.000 0.253 130 V C 2.591 178.713 176.094 0.047 0.000 1.069 130 V CA 1.665 63.996 62.300 0.052 0.000 1.082 130 V CB -0.486 31.355 31.823 0.031 0.000 0.680 130 V HN 0.301 nan 8.190 nan 0.000 0.469 131 Q N 0.583 120.415 119.800 0.053 0.000 2.014 131 Q HA -0.265 4.075 4.340 -0.000 0.000 0.207 131 Q C 2.061 178.024 176.000 -0.062 0.000 0.993 131 Q CA 2.434 58.226 55.803 -0.018 0.000 0.850 131 Q CB -0.370 28.342 28.738 -0.043 0.000 0.916 131 Q HN 0.777 nan 8.270 nan 0.000 0.417 132 H N -1.195 117.876 119.070 0.002 0.000 2.524 132 H HA 0.004 4.560 4.556 -0.000 0.000 0.282 132 H C 1.442 176.771 175.328 0.002 0.000 1.016 132 H CA 0.963 57.012 56.048 0.002 0.000 1.270 132 H CB 0.128 29.891 29.762 0.002 0.000 1.394 132 H HN 0.229 nan 8.280 nan 0.000 0.568 133 I N 0.499 121.129 120.570 0.101 0.000 2.133 133 I HA -0.246 3.924 4.170 -0.000 0.000 0.238 133 I C 2.137 178.270 176.117 0.027 0.000 1.074 133 I CA 1.562 62.895 61.300 0.054 0.000 1.342 133 I CB -0.296 37.727 38.000 0.039 0.000 1.053 133 I HN 0.205 nan 8.210 nan 0.000 0.404 134 Q N -0.289 119.517 119.800 0.010 0.000 2.172 134 Q HA -0.139 4.201 4.340 -0.000 0.000 0.200 134 Q C 2.295 178.284 176.000 -0.019 0.000 0.964 134 Q CA 1.107 56.907 55.803 -0.006 0.000 0.855 134 Q CB -0.215 28.516 28.738 -0.011 0.000 0.918 134 Q HN 0.515 nan 8.270 nan 0.000 0.444 135 L N 0.216 121.413 121.223 -0.043 0.000 1.970 135 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 135 L C 1.925 178.784 176.870 -0.018 0.000 1.071 135 L CA 1.324 56.128 54.840 -0.059 0.000 0.751 135 L CB -0.234 41.742 42.059 -0.138 0.000 0.889 135 L HN 0.301 nan 8.230 nan 0.000 0.432 136 L N -0.319 120.909 121.223 0.008 0.000 2.046 136 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 136 L C 2.646 179.525 176.870 0.015 0.000 1.077 136 L CA 1.734 56.587 54.840 0.022 0.000 0.747 136 L CB -1.283 40.801 42.059 0.041 0.000 0.896 136 L HN 0.506 nan 8.230 nan 0.000 0.432 137 Q N -0.234 119.574 119.800 0.012 0.000 2.197 137 Q HA -0.304 4.036 4.340 -0.000 0.000 0.211 137 Q C 2.200 178.204 176.000 0.007 0.000 0.993 137 Q CA 2.164 57.973 55.803 0.010 0.000 0.883 137 Q CB -0.062 28.680 28.738 0.007 0.000 0.916 137 Q HN 0.204 nan 8.270 nan 0.000 0.418 138 K N 0.513 120.914 120.400 0.002 0.000 2.076 138 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 138 K C 1.467 178.070 176.600 0.005 0.000 1.051 138 K CA 1.136 57.424 56.287 0.001 0.000 0.949 138 K CB -0.083 32.413 32.500 -0.007 0.000 0.726 138 K HN 0.096 nan 8.250 nan 0.000 0.443 139 N N 0.368 119.072 118.700 0.006 0.000 2.272 139 N HA -0.135 4.605 4.740 -0.000 0.000 0.185 139 N C 1.619 177.138 175.510 0.015 0.000 1.014 139 N CA 1.473 54.529 53.050 0.010 0.000 0.870 139 N CB -0.122 38.372 38.487 0.012 0.000 0.975 139 N HN 0.299 nan 8.380 nan 0.000 0.433 140 V N -1.064 118.860 119.914 0.016 0.000 2.535 140 V HA 0.073 4.193 4.120 -0.000 0.000 0.246 140 V C 2.343 178.452 176.094 0.025 0.000 1.045 140 V CA 0.930 63.243 62.300 0.021 0.000 1.058 140 V CB -0.448 31.386 31.823 0.019 0.000 0.689 140 V HN 0.088 nan 8.190 nan 0.000 0.461 141 R N 1.156 121.667 120.500 0.020 0.000 2.105 141 R HA -0.112 4.228 4.340 -0.000 0.000 0.239 141 R C 2.226 178.539 176.300 0.021 0.000 1.135 141 R CA 1.903 58.016 56.100 0.021 0.000 0.967 141 R CB -0.612 29.697 30.300 0.014 0.000 0.861 141 R HN 0.608 nan 8.270 nan 0.000 0.442 142 A N 0.578 123.407 122.820 0.016 0.000 1.969 142 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 142 A C 2.033 179.629 177.584 0.019 0.000 1.169 142 A CA 1.395 53.440 52.037 0.014 0.000 0.635 142 A CB -0.374 18.631 19.000 0.009 0.000 0.810 142 A HN 0.582 nan 8.150 nan 0.000 0.445 143 Q N -0.910 118.905 119.800 0.026 0.000 2.163 143 Q HA -0.039 4.301 4.340 -0.000 0.000 0.198 143 Q C 1.935 177.968 176.000 0.056 0.000 0.954 143 Q CA 1.089 56.913 55.803 0.035 0.000 0.851 143 Q CB -0.223 28.535 28.738 0.033 0.000 0.928 143 Q HN 0.460 nan 8.270 nan 0.000 0.459 144 L N 0.528 121.789 121.223 0.064 0.000 2.042 144 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 144 L C 2.151 179.095 176.870 0.123 0.000 1.076 144 L CA 1.648 56.554 54.840 0.109 0.000 0.749 144 L CB -0.840 41.273 42.059 0.091 0.000 0.893 144 L HN 0.222 nan 8.230 nan 0.000 0.432 145 V N -0.473 119.475 119.914 0.057 0.000 2.488 145 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 145 V C 2.297 178.377 176.094 -0.022 0.000 1.046 145 V CA 1.795 64.100 62.300 0.009 0.000 1.053 145 V CB -0.191 31.632 31.823 0.000 0.000 0.679 145 V HN 0.708 nan 8.190 nan 0.000 0.458 146 D N -0.369 120.032 120.400 0.002 0.000 2.104 146 D HA -0.231 4.409 4.640 -0.000 0.000 0.194 146 D C 2.094 178.388 176.300 -0.010 0.000 0.994 146 D CA 1.941 55.938 54.000 -0.005 0.000 0.830 146 D CB -0.168 40.637 40.800 0.009 0.000 0.959 146 D HN 0.301 nan 8.370 nan 0.000 0.452 147 M N 0.140 119.759 119.600 0.032 0.000 2.175 147 M HA -0.093 4.387 4.480 -0.000 0.000 0.264 147 M C 2.226 178.481 176.300 -0.075 0.000 1.063 147 M CA 1.063 56.403 55.300 0.066 0.000 1.119 147 M CB -0.777 31.943 32.600 0.200 0.000 1.377 147 M HN 0.138 nan 8.290 nan 0.000 0.415 148 K N 0.152 120.398 120.400 -0.257 0.000 2.032 148 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 148 K C 2.132 178.523 176.600 -0.347 0.000 1.048 148 K CA 1.611 57.486 56.287 -0.687 0.000 0.927 148 K CB 0.003 32.197 32.500 -0.511 0.000 0.712 148 K HN 0.179 nan 8.250 nan 0.000 0.441 149 R N -0.021 120.371 120.500 -0.180 0.000 2.096 149 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 149 R C 2.220 178.470 176.300 -0.084 0.000 1.127 149 R CA 1.041 57.075 56.100 -0.111 0.000 0.968 149 R CB -0.132 30.127 30.300 -0.067 0.000 0.861 149 R HN 0.111 nan 8.270 nan 0.000 0.440 150 L N 0.271 121.454 121.223 -0.065 0.000 2.291 150 L HA -0.077 4.263 4.340 -0.000 0.000 0.214 150 L C 2.082 178.931 176.870 -0.036 0.000 1.120 150 L CA 1.380 56.199 54.840 -0.035 0.000 0.799 150 L CB -0.236 41.818 42.059 -0.008 0.000 0.925 150 L HN 0.101 nan 8.230 nan 0.000 0.446 151 E N -1.014 119.144 120.200 -0.070 0.000 2.047 151 E HA -0.176 4.173 4.350 -0.000 0.000 0.191 151 E C 2.252 178.820 176.600 -0.053 0.000 0.987 151 E CA 1.382 57.752 56.400 -0.050 0.000 0.799 151 E CB -0.123 29.519 29.700 -0.098 0.000 0.752 151 E HN 0.184 nan 8.360 nan 0.000 0.449 152 V N 0.801 120.664 119.914 -0.086 0.000 2.535 152 V HA -0.148 3.972 4.120 -0.000 0.000 0.246 152 V C 1.959 178.029 176.094 -0.040 0.000 1.045 152 V CA 1.938 64.203 62.300 -0.059 0.000 1.058 152 V CB -0.319 31.461 31.823 -0.072 0.000 0.689 152 V HN 0.492 nan 8.190 nan 0.000 0.461 153 D N 0.149 120.523 120.400 -0.043 0.000 2.200 153 D HA -0.279 4.361 4.640 -0.000 0.000 0.192 153 D C 1.893 178.182 176.300 -0.019 0.000 1.008 153 D CA 2.515 56.498 54.000 -0.029 0.000 0.872 153 D CB -0.161 40.623 40.800 -0.028 0.000 0.923 153 D HN 0.548 nan 8.370 nan 0.000 0.447 154 I N 0.170 120.730 120.570 -0.016 0.000 2.480 154 I HA -0.173 3.997 4.170 -0.000 0.000 0.251 154 I C 2.134 178.248 176.117 -0.005 0.000 1.124 154 I CA 0.688 61.984 61.300 -0.007 0.000 1.444 154 I CB -0.141 37.859 38.000 -0.001 0.000 1.098 154 I HN -0.060 nan 8.210 nan 0.000 0.428 155 D N 1.269 121.664 120.400 -0.008 0.000 2.133 155 D HA -0.214 4.426 4.640 -0.000 0.000 0.195 155 D C 2.088 178.384 176.300 -0.006 0.000 0.997 155 D CA 1.579 55.576 54.000 -0.005 0.000 0.840 155 D CB -0.032 40.764 40.800 -0.008 0.000 0.947 155 D HN 0.285 nan 8.370 nan 0.000 0.452 156 I N 0.291 120.855 120.570 -0.010 0.000 2.058 156 I HA -0.262 3.908 4.170 -0.000 0.000 0.235 156 I C 2.332 178.446 176.117 -0.006 0.000 1.053 156 I CA 1.275 62.570 61.300 -0.009 0.000 1.313 156 I CB -0.212 37.782 38.000 -0.011 0.000 1.039 156 I HN -0.055 nan 8.210 nan 0.000 0.396 157 K N 0.369 120.766 120.400 -0.006 0.000 2.519 157 K HA -0.069 4.251 4.320 -0.000 0.000 0.196 157 K C 1.728 178.327 176.600 -0.002 0.000 1.041 157 K CA 0.925 57.210 56.287 -0.004 0.000 0.954 157 K CB -0.007 32.490 32.500 -0.004 0.000 0.774 157 K HN 0.449 nan 8.250 nan 0.000 0.480 158 I N -0.466 120.103 120.570 -0.001 0.000 2.681 158 I HA -0.115 4.055 4.170 -0.000 0.000 0.247 158 I C 2.371 178.488 176.117 0.000 0.000 1.091 158 I CA 0.218 61.518 61.300 0.001 0.000 1.442 158 I CB -0.147 37.855 38.000 0.002 0.000 1.219 158 I HN 0.023 nan 8.210 nan 0.000 0.451 159 R N 0.796 121.296 120.500 -0.000 0.000 2.249 159 R HA -0.183 4.157 4.340 -0.000 0.000 0.230 159 R C 2.290 178.589 176.300 -0.001 0.000 1.121 159 R CA 1.371 57.470 56.100 -0.000 0.000 0.997 159 R CB -0.149 30.151 30.300 -0.001 0.000 0.867 159 R HN 0.203 nan 8.270 nan 0.000 0.465 160 S N -0.855 114.844 115.700 -0.002 0.000 2.442 160 S HA -0.115 4.355 4.470 -0.000 0.000 0.236 160 S C 1.342 175.941 174.600 -0.001 0.000 1.007 160 S CA 1.181 59.380 58.200 -0.002 0.000 0.965 160 S CB -0.033 63.166 63.200 -0.003 0.000 0.773 160 S HN 0.599 nan 8.310 nan 0.000 0.504 161 C N 0.588 119.887 119.300 -0.001 0.000 3.038 161 C HA 0.431 4.891 4.460 -0.000 0.000 0.279 161 C C 2.059 177.049 174.990 0.000 0.000 1.276 161 C CA -0.757 58.261 59.018 -0.000 0.000 1.697 161 C CB -1.330 26.410 27.740 0.000 0.000 2.032 161 C HN 0.573 nan 8.230 nan 0.000 0.636 162 R N 1.689 122.189 120.500 0.000 0.000 2.249 162 R HA -0.092 4.248 4.340 -0.000 0.000 0.230 162 R C 1.693 177.993 176.300 0.000 0.000 1.121 162 R CA 1.504 57.604 56.100 0.000 0.000 0.997 162 R CB -0.196 30.104 30.300 0.000 0.000 0.867 162 R HN 0.603 nan 8.270 nan 0.000 0.465 163 G N -2.214 106.586 108.800 -0.000 0.000 3.519 163 G HA2 0.069 4.029 3.960 -0.000 0.000 0.269 163 G HA3 0.069 4.029 3.960 -0.000 0.000 0.269 163 G C 0.388 175.288 174.900 -0.000 0.000 1.028 163 G CA -0.262 44.837 45.100 -0.000 0.000 0.809 163 G HN 0.168 nan 8.290 nan 0.000 0.521 164 S N -0.808 114.892 115.700 -0.000 0.000 2.604 164 S HA 0.246 4.716 4.470 -0.000 0.000 0.235 164 S C 0.261 174.861 174.600 0.000 0.000 1.043 164 S CA -0.148 58.052 58.200 -0.000 0.000 0.997 164 S CB 0.661 63.860 63.200 -0.000 0.000 0.956 164 S HN 0.313 nan 8.310 nan 0.000 0.535 165 C N 1.516 120.816 119.300 0.000 0.000 2.802 165 C HA 0.513 4.973 4.460 -0.000 0.000 0.307 165 C C 2.058 177.048 174.990 0.001 0.000 1.222 165 C CA -0.674 58.345 59.018 0.001 0.000 1.580 165 C CB 1.561 29.302 27.740 0.001 0.000 2.119 165 C HN 0.532 nan 8.230 nan 0.000 0.479 166 S N 1.420 117.121 115.700 0.001 0.000 2.359 166 S HA -0.172 4.298 4.470 -0.000 0.000 0.223 166 S C 0.729 175.329 174.600 0.001 0.000 1.039 166 S CA 1.230 59.431 58.200 0.001 0.000 1.042 166 S CB -0.056 63.144 63.200 0.001 0.000 0.915 166 S HN 0.804 nan 8.310 nan 0.000 0.439 167 R N 0.732 121.233 120.500 0.001 0.000 2.575 167 R HA 0.649 4.989 4.340 -0.000 0.000 0.293 167 R C -1.672 174.629 176.300 0.002 0.000 0.983 167 R CA -0.270 55.831 56.100 0.002 0.000 0.887 167 R CB 1.920 32.221 30.300 0.002 0.000 1.184 167 R HN 0.402 nan 8.270 nan 0.000 0.445 168 A N 4.822 127.643 122.820 0.002 0.000 2.288 168 A HA 0.377 4.697 4.320 -0.000 0.000 0.320 168 A C -0.792 176.794 177.584 0.003 0.000 1.217 168 A CA -0.691 51.347 52.037 0.002 0.000 0.840 168 A CB 0.945 19.946 19.000 0.002 0.000 1.179 168 A HN 0.780 nan 8.150 nan 0.000 0.504 169 L N 2.847 124.072 121.223 0.003 0.000 2.433 169 L HA 0.440 4.780 4.340 -0.000 0.000 0.275 169 L C 0.626 177.499 176.870 0.005 0.000 1.128 169 L CA 0.063 54.906 54.840 0.004 0.000 0.875 169 L CB 0.647 42.709 42.059 0.005 0.000 1.171 169 L HN 0.766 nan 8.230 nan 0.000 0.463 170 A N 7.001 129.824 122.820 0.005 0.000 2.276 170 A HA 0.767 5.087 4.320 -0.000 0.000 0.300 170 A C -0.562 177.026 177.584 0.006 0.000 1.235 170 A CA -0.506 51.534 52.037 0.005 0.000 0.867 170 A CB 0.338 19.341 19.000 0.004 0.000 1.137 170 A HN 0.839 nan 8.150 nan 0.000 0.527 171 R N 2.013 122.518 120.500 0.008 0.000 2.563 171 R HA 0.473 4.813 4.340 -0.000 0.000 0.262 171 R C -1.653 174.654 176.300 0.012 0.000 1.128 171 R CA -0.811 55.295 56.100 0.010 0.000 0.969 171 R CB 0.771 31.078 30.300 0.012 0.000 1.251 171 R HN 0.447 nan 8.270 nan 0.000 0.442 172 E N 1.579 121.787 120.200 0.014 0.000 2.331 172 E HA 0.311 4.661 4.350 -0.000 0.000 0.272 172 E C -0.457 176.157 176.600 0.024 0.000 1.036 172 E CA -0.497 55.913 56.400 0.016 0.000 0.864 172 E CB 1.536 31.245 29.700 0.015 0.000 1.035 172 E HN 0.352 nan 8.360 nan 0.000 0.408 173 V N 2.521 122.452 119.914 0.029 0.000 2.532 173 V HA 0.172 4.292 4.120 -0.000 0.000 0.295 173 V C -0.028 176.102 176.094 0.060 0.000 1.041 173 V CA -0.713 61.615 62.300 0.047 0.000 0.926 173 V CB 1.752 33.601 31.823 0.043 0.000 0.992 173 V HN 0.631 nan 8.190 nan 0.000 0.457 174 D N 3.279 123.732 120.400 0.088 0.000 2.524 174 D HA 0.223 4.862 4.640 -0.000 0.000 0.222 174 D C 1.069 177.465 176.300 0.161 0.000 1.142 174 D CA -0.130 53.924 54.000 0.090 0.000 0.973 174 D CB 1.108 41.944 40.800 0.060 0.000 1.025 174 D HN 0.610 nan 8.370 nan 0.000 0.519 175 L N 1.589 122.888 121.223 0.126 0.000 2.072 175 L HA 0.002 4.342 4.340 -0.000 0.000 0.205 175 L C 2.247 179.202 176.870 0.141 0.000 1.079 175 L CA 0.676 55.603 54.840 0.145 0.000 0.752 175 L CB -0.353 41.736 42.059 0.050 0.000 0.906 175 L HN -0.005 nan 8.230 nan 0.000 0.436 176 K N 1.138 121.588 120.400 0.084 0.000 2.071 176 K HA -0.336 3.984 4.320 -0.000 0.000 0.217 176 K C 1.812 178.450 176.600 0.064 0.000 1.054 176 K CA 2.453 58.776 56.287 0.060 0.000 0.937 176 K CB -0.769 31.754 32.500 0.038 0.000 0.719 176 K HN 0.597 nan 8.250 nan 0.000 0.454 177 D N -1.188 119.246 120.400 0.057 0.000 2.092 177 D HA -0.195 4.445 4.640 -0.000 0.000 0.193 177 D C 1.864 178.175 176.300 0.019 0.000 0.994 177 D CA 1.631 55.635 54.000 0.007 0.000 0.828 177 D CB -0.402 40.369 40.800 -0.049 0.000 0.963 177 D HN 0.414 nan 8.370 nan 0.000 0.450 178 Y N 0.729 121.029 120.300 0.001 0.000 2.114 178 Y HA -0.157 4.393 4.550 -0.000 0.000 0.282 178 Y C 2.524 178.425 175.900 0.001 0.000 1.165 178 Y CA 1.592 59.692 58.100 0.001 0.000 1.148 178 Y CB -0.015 38.446 38.460 0.001 0.000 0.972 178 Y HN 0.061 nan 8.280 nan 0.000 0.504 179 E N -0.061 120.240 120.200 0.168 0.000 2.268 179 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 179 E C 1.264 177.899 176.600 0.059 0.000 0.995 179 E CA 1.084 57.540 56.400 0.092 0.000 0.836 179 E CB -0.111 29.627 29.700 0.063 0.000 0.763 179 E HN 0.616 nan 8.360 nan 0.000 0.491 180 D N 0.360 120.789 120.400 0.047 0.000 2.149 180 D HA -0.079 4.561 4.640 -0.000 0.000 0.206 180 D C 1.968 178.278 176.300 0.016 0.000 0.967 180 D CA 0.628 54.642 54.000 0.023 0.000 0.848 180 D CB -0.208 40.599 40.800 0.012 0.000 0.998 180 D HN 0.092 nan 8.370 nan 0.000 0.474 181 Q N 0.530 120.335 119.800 0.008 0.000 2.167 181 Q HA -0.131 4.208 4.340 -0.000 0.000 0.202 181 Q C 2.110 178.121 176.000 0.019 0.000 0.970 181 Q CA 0.781 56.581 55.803 -0.005 0.000 0.855 181 Q CB -0.104 28.605 28.738 -0.048 0.000 0.911 181 Q HN 0.454 nan 8.270 nan 0.000 0.438 182 Q N 0.974 120.804 119.800 0.049 0.000 2.046 182 Q HA -0.158 4.182 4.340 -0.000 0.000 0.200 182 Q C 2.164 178.186 176.000 0.036 0.000 0.975 182 Q CA 1.225 57.063 55.803 0.058 0.000 0.836 182 Q CB 0.080 28.870 28.738 0.087 0.000 0.896 182 Q HN 0.146 nan 8.270 nan 0.000 0.428 183 K N 0.262 120.681 120.400 0.032 0.000 2.032 183 K HA -0.253 4.067 4.320 -0.000 0.000 0.209 183 K C 2.070 178.679 176.600 0.015 0.000 1.048 183 K CA 1.857 58.157 56.287 0.022 0.000 0.927 183 K CB -0.121 32.391 32.500 0.020 0.000 0.712 183 K HN 0.255 nan 8.250 nan 0.000 0.441 184 Q N 0.471 120.278 119.800 0.013 0.000 2.172 184 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 184 Q C 2.157 178.162 176.000 0.008 0.000 0.964 184 Q CA 0.563 56.370 55.803 0.008 0.000 0.855 184 Q CB 0.038 28.779 28.738 0.004 0.000 0.918 184 Q HN 0.366 nan 8.270 nan 0.000 0.444 185 L N 0.799 122.028 121.223 0.011 0.000 2.017 185 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 185 L C 1.790 178.667 176.870 0.012 0.000 1.073 185 L CA 2.098 56.945 54.840 0.012 0.000 0.745 185 L CB -0.452 41.617 42.059 0.017 0.000 0.894 185 L HN 0.239 nan 8.230 nan 0.000 0.432 186 E N -0.069 120.139 120.200 0.014 0.000 2.208 186 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 186 E C 2.199 178.804 176.600 0.009 0.000 0.988 186 E CA 0.878 57.285 56.400 0.012 0.000 0.828 186 E CB -0.141 29.567 29.700 0.013 0.000 0.763 186 E HN 0.536 nan 8.360 nan 0.000 0.478 187 Q N -0.504 119.301 119.800 0.008 0.000 2.234 187 Q HA -0.122 4.218 4.340 -0.000 0.000 0.206 187 Q C 0.880 176.884 176.000 0.005 0.000 0.980 187 Q CA 1.575 57.382 55.803 0.006 0.000 0.869 187 Q CB 0.304 29.045 28.738 0.006 0.000 0.912 187 Q HN 0.243 nan 8.270 nan 0.000 0.436 188 V N -0.703 119.214 119.914 0.006 0.000 3.432 188 V HA 0.038 4.158 4.120 -0.000 0.000 0.298 188 V C 1.592 177.690 176.094 0.005 0.000 1.464 188 V CA -0.068 62.235 62.300 0.005 0.000 1.046 188 V CB 0.181 32.007 31.823 0.005 0.000 0.887 188 V HN 0.255 nan 8.190 nan 0.000 0.441 189 I N 1.366 121.939 120.570 0.006 0.000 2.179 189 I HA -0.060 4.109 4.170 -0.000 0.000 0.242 189 I C 1.451 177.570 176.117 0.004 0.000 1.088 189 I CA 1.673 62.976 61.300 0.006 0.000 1.357 189 I CB 0.111 38.114 38.000 0.006 0.000 1.051 189 I HN 0.372 nan 8.210 nan 0.000 0.409 190 A N 0.361 123.183 122.820 0.004 0.000 2.399 190 A HA 0.401 4.721 4.320 -0.000 0.000 0.327 190 A C 0.466 178.051 177.584 0.003 0.000 1.367 190 A CA -0.464 51.574 52.037 0.002 0.000 0.842 190 A CB 0.715 19.716 19.000 0.001 0.000 1.142 190 A HN 0.024 nan 8.150 nan 0.000 0.495 191 K N 1.115 121.517 120.400 0.003 0.000 2.757 191 K HA 0.113 4.433 4.320 -0.000 0.000 0.201 191 K C 0.058 176.659 176.600 0.002 0.000 1.495 191 K CA 0.848 57.137 56.287 0.003 0.000 1.090 191 K CB 0.108 32.610 32.500 0.003 0.000 1.796 191 K HN 0.651 nan 8.250 nan 0.000 0.523 192 D N 0.823 121.225 120.400 0.003 0.000 2.373 192 D HA 0.234 4.874 4.640 -0.000 0.000 0.265 192 D C 0.909 177.211 176.300 0.003 0.000 1.316 192 D CA 1.028 55.030 54.000 0.003 0.000 1.005 192 D CB 0.142 40.944 40.800 0.004 0.000 0.936 192 D HN 0.144 nan 8.370 nan 0.000 0.299 193 L N -1.142 120.083 121.223 0.004 0.000 5.081 193 L HA -0.242 4.098 4.340 -0.000 0.000 0.423 193 L C -0.591 176.282 176.870 0.004 0.000 1.019 193 L CA -0.180 54.663 54.840 0.004 0.000 1.223 193 L CB -2.517 39.543 42.059 0.002 0.000 1.940 193 L HN 0.335 nan 8.230 nan 0.000 0.675 194 L N -2.505 118.721 121.223 0.004 0.000 3.509 194 L HA -0.165 4.175 4.340 -0.000 0.000 0.608 194 L C -0.561 176.310 176.870 0.003 0.000 1.032 194 L CA 0.933 55.775 54.840 0.004 0.000 1.125 194 L CB -1.496 40.566 42.059 0.005 0.000 1.218 194 L HN 0.183 nan 8.230 nan 0.000 0.727 195 P HA 0.124 nan 4.420 nan 0.000 0.218 195 P C 1.304 178.605 177.300 0.001 0.000 1.147 195 P CA 0.963 64.063 63.100 0.001 0.000 0.863 195 P CB 0.471 32.171 31.700 0.000 0.000 0.812 196 S N 0.641 116.342 115.700 0.001 0.000 2.325 196 S HA 0.001 4.471 4.470 -0.000 0.000 0.213 196 S C 1.034 175.634 174.600 0.001 0.000 1.031 196 S CA 0.742 58.942 58.200 0.001 0.000 0.984 196 S CB -0.599 62.601 63.200 0.001 0.000 0.939 196 S HN 0.081 nan 8.310 nan 0.000 0.438 197 R N 2.481 122.981 120.500 0.001 0.000 3.268 197 R HA 0.242 4.582 4.340 -0.000 0.000 0.217 197 R C -0.022 176.280 176.300 0.002 0.000 1.568 197 R CA -0.057 56.044 56.100 0.001 0.000 1.322 197 R CB -0.333 29.968 30.300 0.001 0.000 1.280 197 R HN 0.246 nan 8.270 nan 0.000 0.667 198 D N 1.338 121.739 120.400 0.002 0.000 2.117 198 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 198 D C 0.089 176.391 176.300 0.003 0.000 0.987 198 D CA 1.487 55.488 54.000 0.003 0.000 0.829 198 D CB 0.245 41.046 40.800 0.002 0.000 0.961 198 D HN 0.267 nan 8.370 nan 0.000 0.460 199 R N 0.288 120.789 120.500 0.002 0.000 2.750 199 R HA 0.441 4.781 4.340 -0.000 0.000 0.281 199 R C -0.053 176.247 176.300 0.002 0.000 0.972 199 R CA -0.819 55.282 56.100 0.002 0.000 0.912 199 R CB 2.132 32.433 30.300 0.002 0.000 1.187 199 R HN -0.009 nan 8.270 nan 0.000 0.464 200 Q N 0.000 119.801 119.800 0.002 0.000 2.315 200 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 200 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 200 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 200 Q HN 0.000 nan 8.270 nan 0.000 0.481