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 3cue_1_H DATA FIRST_RESID 55 DATA SEQUENCE QEASLSAMAF LFQEMISQLH RTCKTAGDFE TKLSDYGHNI GIRLLELLNX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX YITKMRRRDL KILDILQFIH GTLWSYLFNH VSDDLVKSSE DATA SEQUENCE RDNEYMIVDN FPTLTQFIPG ENVSCEYFVC GIIKGFLFNA GFPCGVTAHR DATA SEQUENCE MPQGGHSQRT VYLIQFDRQV LDREGLRF 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 55 Q HA 0.000 nan 4.340 nan 0.000 0.214 55 Q C 0.000 176.027 176.000 0.045 0.000 1.003 55 Q CA 0.000 55.832 55.803 0.049 0.000 1.022 55 Q CB 0.000 28.761 28.738 0.039 0.000 1.108 56 E N -0.850 119.370 120.200 0.033 0.000 2.442 56 E HA 0.902 5.252 4.350 -0.000 0.000 0.261 56 E C -1.465 175.144 176.600 0.014 0.000 0.935 56 E CA -0.835 55.578 56.400 0.020 0.000 0.856 56 E CB 2.045 31.758 29.700 0.021 0.000 1.571 56 E HN 0.549 nan 8.360 nan 0.000 0.431 57 A N 0.425 123.249 122.820 0.005 0.000 2.567 57 A HA 0.605 4.925 4.320 -0.000 0.000 0.289 57 A C -1.119 176.469 177.584 0.007 0.000 1.177 57 A CA -0.541 51.501 52.037 0.008 0.000 0.694 57 A CB 1.305 20.308 19.000 0.006 0.000 1.292 57 A HN 0.512 nan 8.150 nan 0.000 0.425 58 S N 0.171 115.881 115.700 0.017 0.000 2.505 58 S HA 0.298 4.768 4.470 -0.000 0.000 0.276 58 S C 0.958 175.564 174.600 0.010 0.000 1.274 58 S CA -0.097 58.115 58.200 0.019 0.000 1.053 58 S CB 0.622 63.845 63.200 0.037 0.000 0.919 58 S HN 1.770 nan 8.310 nan 0.000 0.490 59 L N 4.151 125.374 121.223 -0.001 0.000 2.189 59 L HA -0.060 4.280 4.340 -0.000 0.000 0.214 59 L C 2.395 179.264 176.870 -0.002 0.000 1.097 59 L CA 2.301 57.130 54.840 -0.018 0.000 0.764 59 L CB -1.480 40.570 42.059 -0.015 0.000 0.900 59 L HN 0.930 nan 8.230 nan 0.000 0.436 60 S N -0.778 114.925 115.700 0.006 0.000 2.356 60 S HA -0.154 4.315 4.470 -0.000 0.000 0.223 60 S C 2.150 176.756 174.600 0.010 0.000 1.032 60 S CA 1.261 59.427 58.200 -0.057 0.000 1.005 60 S CB -0.457 62.723 63.200 -0.034 0.000 0.867 60 S HN 0.725 nan 8.310 nan 0.000 0.449 61 A N 1.238 124.124 122.820 0.110 0.000 1.877 61 A HA -0.054 4.265 4.320 -0.000 0.000 0.216 61 A C 2.218 179.897 177.584 0.159 0.000 1.186 61 A CA 1.961 54.113 52.037 0.192 0.000 0.620 61 A CB -0.797 18.276 19.000 0.122 0.000 0.822 61 A HN 0.653 nan 8.150 nan 0.000 0.443 62 M N 0.267 119.906 119.600 0.064 0.000 2.117 62 M HA -0.040 4.440 4.480 -0.000 0.000 0.262 62 M C 2.092 178.426 176.300 0.057 0.000 1.065 62 M CA 1.939 57.250 55.300 0.019 0.000 1.114 62 M CB -0.432 32.127 32.600 -0.068 0.000 1.361 62 M HN 0.348 nan 8.290 nan 0.000 0.408 63 A N -0.598 122.248 122.820 0.043 0.000 1.933 63 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 63 A C 2.143 179.846 177.584 0.198 0.000 1.175 63 A CA 1.661 53.750 52.037 0.087 0.000 0.628 63 A CB -1.301 17.770 19.000 0.120 0.000 0.814 63 A HN 0.641 nan 8.150 nan 0.000 0.444 64 F N -0.713 119.328 119.950 0.151 0.000 2.128 64 F HA -0.087 4.440 4.527 -0.000 0.000 0.295 64 F C 2.276 178.111 175.800 0.058 0.000 1.100 64 F CA 0.797 58.854 58.000 0.094 0.000 1.260 64 F CB -0.028 39.009 39.000 0.061 0.000 1.009 64 F HN 0.174 nan 8.300 nan 0.000 0.476 65 L N -0.630 120.754 121.223 0.269 0.000 2.017 65 L HA -0.276 4.064 4.340 -0.000 0.000 0.208 65 L C 2.463 179.406 176.870 0.122 0.000 1.073 65 L CA 1.533 56.459 54.840 0.144 0.000 0.745 65 L CB -0.531 41.588 42.059 0.101 0.000 0.894 65 L HN 0.162 nan 8.230 nan 0.000 0.432 66 F N 1.519 121.436 119.950 -0.054 0.000 2.102 66 F HA -0.315 4.212 4.527 -0.000 0.000 0.298 66 F C 2.558 178.302 175.800 -0.093 0.000 1.105 66 F CA 2.128 60.032 58.000 -0.160 0.000 1.239 66 F CB -0.568 38.312 39.000 -0.200 0.000 0.991 66 F HN 0.324 nan 8.300 nan 0.000 0.474 67 Q N 0.380 120.129 119.800 -0.086 0.000 2.124 67 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 67 Q C 1.858 177.781 176.000 -0.129 0.000 0.977 67 Q CA 2.013 57.720 55.803 -0.159 0.000 0.850 67 Q CB -1.003 27.788 28.738 0.088 0.000 0.901 67 Q HN 0.490 nan 8.270 nan 0.000 0.429 68 E N 0.489 120.662 120.200 -0.046 0.000 2.106 68 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 68 E C 1.966 178.495 176.600 -0.119 0.000 0.984 68 E CA 1.455 57.820 56.400 -0.060 0.000 0.806 68 E CB -0.374 29.309 29.700 -0.027 0.000 0.750 68 E HN 0.521 nan 8.360 nan 0.000 0.458 69 M N -0.057 119.452 119.600 -0.150 0.000 2.080 69 M HA -0.145 4.335 4.480 -0.000 0.000 0.260 69 M C 1.887 177.998 176.300 -0.314 0.000 1.068 69 M CA 1.675 56.848 55.300 -0.212 0.000 1.109 69 M CB -0.134 32.336 32.600 -0.217 0.000 1.342 69 M HN 0.205 nan 8.290 nan 0.000 0.405 70 I N -0.976 119.358 120.570 -0.393 0.000 2.315 70 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 70 I C 2.574 178.545 176.117 -0.244 0.000 1.117 70 I CA 1.037 62.105 61.300 -0.388 0.000 1.404 70 I CB -0.637 37.115 38.000 -0.414 0.000 1.071 70 I HN 0.377 nan 8.210 nan 0.000 0.419 71 S N 0.255 115.868 115.700 -0.146 0.000 2.356 71 S HA -0.202 4.268 4.470 -0.000 0.000 0.223 71 S C 2.055 176.595 174.600 -0.100 0.000 1.032 71 S CA 1.393 59.551 58.200 -0.070 0.000 1.005 71 S CB -0.080 63.079 63.200 -0.069 0.000 0.867 71 S HN 0.388 nan 8.310 nan 0.000 0.449 72 Q N 0.111 119.833 119.800 -0.130 0.000 2.050 72 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 72 Q C 2.173 178.077 176.000 -0.159 0.000 0.980 72 Q CA 0.943 56.677 55.803 -0.115 0.000 0.840 72 Q CB -0.417 28.265 28.738 -0.094 0.000 0.898 72 Q HN 0.413 nan 8.270 nan 0.000 0.424 73 L N 0.551 121.613 121.223 -0.268 0.000 2.079 73 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 73 L C 2.272 178.848 176.870 -0.489 0.000 1.081 73 L CA 1.790 56.411 54.840 -0.366 0.000 0.752 73 L CB -1.191 40.576 42.059 -0.486 0.000 0.896 73 L HN 0.362 nan 8.230 nan 0.000 0.433 74 H N -0.028 118.719 119.070 -0.538 0.000 2.387 74 H HA -0.145 4.411 4.556 -0.000 0.000 0.299 74 H C 2.287 177.456 175.328 -0.265 0.000 1.090 74 H CA 1.704 57.446 56.048 -0.510 0.000 1.332 74 H CB 0.124 29.639 29.762 -0.411 0.000 1.386 74 H HN 0.431 nan 8.280 nan 0.000 0.516 75 R N 0.363 120.821 120.500 -0.069 0.000 2.090 75 R HA -0.066 4.274 4.340 -0.000 0.000 0.228 75 R C 1.821 178.095 176.300 -0.043 0.000 1.110 75 R CA 1.634 57.704 56.100 -0.049 0.000 0.973 75 R CB -0.456 29.817 30.300 -0.046 0.000 0.869 75 R HN 0.008 nan 8.270 nan 0.000 0.440 76 T N 1.369 115.891 114.554 -0.054 0.000 2.612 76 T HA -0.047 4.303 4.350 -0.000 0.000 0.259 76 T C 0.921 175.612 174.700 -0.014 0.000 1.065 76 T CA 1.255 63.339 62.100 -0.026 0.000 1.167 76 T CB -0.304 68.555 68.868 -0.015 0.000 0.863 76 T HN 0.359 nan 8.240 nan 0.000 0.407 77 C N 3.306 122.592 119.300 -0.023 0.000 2.648 77 C HA 0.206 4.666 4.460 -0.000 0.000 0.415 77 C C 1.923 176.932 174.990 0.031 0.000 1.366 77 C CA -0.816 58.212 59.018 0.016 0.000 1.756 77 C CB -0.288 27.479 27.740 0.045 0.000 2.549 77 C HN 0.555 nan 8.230 nan 0.000 0.597 78 K N 1.597 122.023 120.400 0.044 0.000 2.021 78 K HA -0.037 4.283 4.320 -0.000 0.000 0.205 78 K C 0.714 177.357 176.600 0.073 0.000 1.047 78 K CA 0.969 57.285 56.287 0.048 0.000 0.943 78 K CB 0.052 32.575 32.500 0.038 0.000 0.725 78 K HN 0.753 nan 8.250 nan 0.000 0.439 79 T N 0.476 115.080 114.554 0.084 0.000 2.909 79 T HA 0.278 4.628 4.350 -0.000 0.000 0.289 79 T C 0.817 175.608 174.700 0.151 0.000 1.005 79 T CA -0.100 62.060 62.100 0.100 0.000 1.084 79 T CB 1.717 70.634 68.868 0.081 0.000 0.975 79 T HN 0.278 nan 8.240 nan 0.000 0.509 80 A N 2.709 125.627 122.820 0.163 0.000 1.940 80 A HA 0.038 4.358 4.320 -0.000 0.000 0.219 80 A C 2.425 180.112 177.584 0.172 0.000 1.176 80 A CA 1.883 54.052 52.037 0.219 0.000 0.631 80 A CB -1.302 17.800 19.000 0.171 0.000 0.814 80 A HN 0.934 nan 8.150 nan 0.000 0.446 81 G N -0.078 108.794 108.800 0.121 0.000 2.446 81 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 81 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 81 G C 1.157 176.107 174.900 0.084 0.000 1.168 81 G CA 1.169 46.322 45.100 0.089 0.000 0.771 81 G HN 0.494 nan 8.290 nan 0.000 0.551 82 D N 0.061 120.525 120.400 0.107 0.000 2.144 82 D HA -0.104 4.535 4.640 -0.000 0.000 0.199 82 D C 2.014 178.416 176.300 0.169 0.000 0.984 82 D CA 0.569 54.633 54.000 0.106 0.000 0.834 82 D CB -0.290 40.568 40.800 0.096 0.000 0.955 82 D HN 0.283 nan 8.370 nan 0.000 0.465 83 F N 2.359 122.318 119.950 0.015 0.000 2.102 83 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 83 F C 2.008 177.816 175.800 0.013 0.000 1.105 83 F CA 1.289 59.279 58.000 -0.017 0.000 1.239 83 F CB -0.529 38.435 39.000 -0.059 0.000 0.991 83 F HN -0.097 nan 8.300 nan 0.000 0.474 84 E N -0.288 119.803 120.200 -0.182 0.000 2.051 84 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 84 E C 2.161 178.633 176.600 -0.215 0.000 0.991 84 E CA 2.192 58.448 56.400 -0.241 0.000 0.799 84 E CB -0.448 29.293 29.700 0.068 0.000 0.748 84 E HN 0.557 nan 8.360 nan 0.000 0.449 85 T N -0.193 114.285 114.554 -0.127 0.000 2.857 85 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 85 T C 1.871 176.554 174.700 -0.029 0.000 1.048 85 T CA 1.049 63.073 62.100 -0.127 0.000 1.139 85 T CB -0.055 68.771 68.868 -0.070 0.000 0.874 85 T HN -0.015 nan 8.240 nan 0.000 0.455 86 K N 0.292 120.732 120.400 0.066 0.000 2.062 86 K HA 0.035 4.355 4.320 -0.000 0.000 0.205 86 K C 2.246 179.010 176.600 0.273 0.000 1.051 86 K CA 0.907 57.292 56.287 0.165 0.000 0.941 86 K CB -0.293 32.331 32.500 0.207 0.000 0.719 86 K HN 0.266 nan 8.250 nan 0.000 0.440 87 L N 1.264 122.624 121.223 0.228 0.000 2.083 87 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 87 L C 2.196 179.242 176.870 0.293 0.000 1.083 87 L CA 2.261 57.261 54.840 0.266 0.000 0.752 87 L CB -0.883 41.303 42.059 0.212 0.000 0.899 87 L HN 0.272 nan 8.230 nan 0.000 0.433 88 S N -1.466 114.286 115.700 0.087 0.000 2.368 88 S HA -0.222 4.248 4.470 -0.000 0.000 0.225 88 S C 1.812 176.442 174.600 0.049 0.000 1.030 88 S CA 1.305 59.493 58.200 -0.021 0.000 0.999 88 S CB -0.831 62.237 63.200 -0.219 0.000 0.844 88 S HN 0.559 nan 8.310 nan 0.000 0.459 89 D N 0.168 120.615 120.400 0.079 0.000 2.149 89 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 89 D C 1.671 178.045 176.300 0.123 0.000 0.990 89 D CA 1.221 55.252 54.000 0.050 0.000 0.839 89 D CB -0.376 40.421 40.800 -0.004 0.000 0.948 89 D HN 0.523 nan 8.370 nan 0.000 0.460 90 Y N 1.160 121.524 120.300 0.106 0.000 2.165 90 Y HA -0.146 4.404 4.550 -0.001 0.000 0.286 90 Y C 2.618 178.630 175.900 0.186 0.000 1.155 90 Y CA 1.702 59.914 58.100 0.187 0.000 1.164 90 Y CB -0.471 38.172 38.460 0.304 0.000 0.978 90 Y HN -0.009 nan 8.280 nan 0.000 0.513 91 G N -2.242 106.692 108.800 0.224 0.000 2.403 91 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.216 91 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.216 91 G C 1.362 176.187 174.900 -0.124 0.000 1.154 91 G CA 1.002 45.942 45.100 -0.266 0.000 0.784 91 G HN 0.505 nan 8.290 nan 0.000 0.538 92 H N 0.533 119.525 119.070 -0.129 0.000 2.319 92 H HA -0.055 4.500 4.556 -0.000 0.000 0.299 92 H C 2.613 177.887 175.328 -0.090 0.000 1.092 92 H CA 1.457 57.423 56.048 -0.138 0.000 1.302 92 H CB 0.173 29.818 29.762 -0.195 0.000 1.373 92 H HN 0.193 nan 8.280 nan 0.000 0.497 93 N N 0.397 119.169 118.700 0.120 0.000 2.166 93 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 93 N C 1.976 177.522 175.510 0.060 0.000 1.019 93 N CA 1.258 54.346 53.050 0.063 0.000 0.856 93 N CB -0.120 38.364 38.487 -0.005 0.000 0.993 93 N HN 0.471 nan 8.380 nan 0.000 0.426 94 I N 0.414 121.014 120.570 0.051 0.000 2.252 94 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 94 I C 2.359 178.495 176.117 0.031 0.000 1.102 94 I CA 1.037 62.359 61.300 0.037 0.000 1.385 94 I CB -0.494 37.515 38.000 0.014 0.000 1.064 94 I HN 0.132 nan 8.210 nan 0.000 0.414 95 G N 1.214 110.015 108.800 0.002 0.000 2.418 95 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 95 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 95 G C 1.670 176.624 174.900 0.090 0.000 1.158 95 G CA 0.609 45.741 45.100 0.052 0.000 0.771 95 G HN 0.321 nan 8.290 nan 0.000 0.545 96 I N 0.273 120.883 120.570 0.066 0.000 2.264 96 I HA -0.158 4.011 4.170 -0.000 0.000 0.248 96 I C 2.924 179.059 176.117 0.030 0.000 1.111 96 I CA 0.748 62.079 61.300 0.051 0.000 1.382 96 I CB -0.150 37.907 38.000 0.095 0.000 1.060 96 I HN 0.011 nan 8.210 nan 0.000 0.418 97 R N 0.769 121.302 120.500 0.054 0.000 2.105 97 R HA -0.106 4.234 4.340 -0.000 0.000 0.239 97 R C 2.236 178.586 176.300 0.083 0.000 1.135 97 R CA 1.252 57.386 56.100 0.057 0.000 0.967 97 R CB -0.854 29.481 30.300 0.058 0.000 0.861 97 R HN 0.428 nan 8.270 nan 0.000 0.442 98 L N 0.415 121.721 121.223 0.139 0.000 2.012 98 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 98 L C 2.251 179.223 176.870 0.170 0.000 1.073 98 L CA 1.120 56.099 54.840 0.232 0.000 0.748 98 L CB -0.674 41.635 42.059 0.416 0.000 0.891 98 L HN 0.077 nan 8.230 nan 0.000 0.431 99 L N -0.272 120.952 121.223 0.001 0.000 2.083 99 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 99 L C 2.474 179.323 176.870 -0.035 0.000 1.083 99 L CA 1.531 56.298 54.840 -0.121 0.000 0.752 99 L CB -0.822 41.029 42.059 -0.347 0.000 0.899 99 L HN 0.233 nan 8.230 nan 0.000 0.433 100 E N 0.083 120.275 120.200 -0.013 0.000 2.118 100 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 100 E C 2.247 178.862 176.600 0.025 0.000 0.992 100 E CA 0.873 57.275 56.400 0.004 0.000 0.804 100 E CB -0.100 29.607 29.700 0.012 0.000 0.741 100 E HN 0.471 nan 8.360 nan 0.000 0.458 101 L N 1.066 122.322 121.223 0.054 0.000 2.079 101 L HA -0.099 4.240 4.340 -0.000 0.000 0.210 101 L C 1.592 178.489 176.870 0.044 0.000 1.081 101 L CA 0.115 54.994 54.840 0.065 0.000 0.752 101 L CB -0.799 41.327 42.059 0.111 0.000 0.896 101 L HN 0.300 nan 8.230 nan 0.000 0.433 102 L N 1.731 122.976 121.223 0.036 0.000 2.742 102 L HA -0.152 4.187 4.340 -0.000 0.000 0.297 102 L C 0.160 177.036 176.870 0.011 0.000 1.238 102 L CA 0.646 55.496 54.840 0.017 0.000 0.895 102 L CB 0.115 42.174 42.059 0.000 0.000 1.166 102 L HN 0.353 nan 8.230 nan 0.000 0.494 166 I N 0.926 121.612 120.570 0.192 0.000 3.801 166 I HA 0.134 4.303 4.170 -0.000 0.000 0.338 166 I C -0.003 176.141 176.117 0.044 0.000 1.513 166 I CA 0.217 61.577 61.300 0.100 0.000 1.197 166 I CB 0.074 38.122 38.000 0.080 0.000 1.300 166 I HN 0.001 nan 8.210 nan 0.000 0.433 167 T N 3.010 117.575 114.554 0.018 0.000 3.416 167 T HA 0.030 4.380 4.350 -0.000 0.000 0.247 167 T C 1.081 175.729 174.700 -0.086 0.000 0.973 167 T CA 0.029 62.097 62.100 -0.054 0.000 1.166 167 T CB -0.421 68.361 68.868 -0.144 0.000 1.040 167 T HN 0.149 nan 8.240 nan 0.000 0.746 168 K N 3.793 124.167 120.400 -0.043 0.000 3.322 168 K HA 0.044 4.363 4.320 -0.000 0.000 0.291 168 K C 1.783 178.354 176.600 -0.048 0.000 1.131 168 K CA -0.134 56.128 56.287 -0.042 0.000 1.185 168 K CB -0.525 31.964 32.500 -0.019 0.000 1.338 168 K HN 0.772 nan 8.250 nan 0.000 0.380 169 M N -1.439 118.115 119.600 -0.076 0.000 2.699 169 M HA -0.131 4.349 4.480 -0.000 0.000 0.253 169 M C 0.709 176.991 176.300 -0.029 0.000 1.062 169 M CA 0.948 56.213 55.300 -0.059 0.000 1.050 169 M CB -0.748 31.793 32.600 -0.099 0.000 1.380 169 M HN -0.008 nan 8.290 nan 0.000 0.520 170 R N 2.653 123.132 120.500 -0.035 0.000 4.740 170 R HA -0.154 4.186 4.340 -0.000 0.000 0.159 170 R C 0.226 176.514 176.300 -0.019 0.000 0.276 170 R CA 0.970 57.054 56.100 -0.027 0.000 0.914 170 R CB -0.305 29.980 30.300 -0.025 0.000 0.942 170 R HN 0.616 nan 8.270 nan 0.000 0.261 171 R N -0.147 120.345 120.500 -0.014 0.000 4.059 171 R HA -0.328 4.011 4.340 -0.000 0.000 0.421 171 R C -0.069 176.225 176.300 -0.011 0.000 1.034 171 R CA 2.196 58.284 56.100 -0.020 0.000 1.621 171 R CB -1.254 29.022 30.300 -0.040 0.000 2.247 171 R HN 0.712 nan 8.270 nan 0.000 0.540 172 R N 2.694 123.192 120.500 -0.003 0.000 2.489 172 R HA 0.122 4.461 4.340 -0.000 0.000 0.287 172 R C -0.606 175.711 176.300 0.028 0.000 1.053 172 R CA -0.379 55.720 56.100 -0.000 0.000 1.036 172 R CB 0.312 30.608 30.300 -0.006 0.000 0.966 172 R HN -0.119 nan 8.270 nan 0.000 0.432 173 D N 3.447 123.863 120.400 0.027 0.000 2.493 173 D HA 0.067 4.707 4.640 -0.000 0.000 0.240 173 D C -0.047 176.294 176.300 0.067 0.000 1.142 173 D CA 0.588 54.629 54.000 0.067 0.000 0.872 173 D CB 0.601 41.423 40.800 0.036 0.000 1.173 173 D HN 0.382 nan 8.370 nan 0.000 0.467 174 L N 1.517 122.807 121.223 0.112 0.000 2.455 174 L HA 0.306 4.645 4.340 -0.000 0.000 0.264 174 L C 0.513 177.397 176.870 0.023 0.000 0.968 174 L CA -1.073 53.792 54.840 0.041 0.000 0.827 174 L CB 2.432 44.492 42.059 0.003 0.000 1.317 174 L HN 0.208 nan 8.230 nan 0.000 0.407 175 K N 1.381 121.777 120.400 -0.008 0.000 2.339 175 K HA 0.019 4.338 4.320 -0.000 0.000 0.260 175 K C 1.145 177.662 176.600 -0.137 0.000 0.989 175 K CA -0.139 56.129 56.287 -0.032 0.000 0.888 175 K CB 0.679 33.175 32.500 -0.006 0.000 0.983 175 K HN 0.600 nan 8.250 nan 0.000 0.515 176 I N 2.555 123.014 120.570 -0.185 0.000 2.142 176 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 176 I C 1.857 177.834 176.117 -0.232 0.000 1.078 176 I CA 1.671 62.762 61.300 -0.348 0.000 1.343 176 I CB -0.451 37.267 38.000 -0.471 0.000 1.046 176 I HN 0.744 nan 8.210 nan 0.000 0.405 177 L N 0.673 121.841 121.223 -0.091 0.000 2.079 177 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 177 L C 2.118 178.995 176.870 0.012 0.000 1.081 177 L CA 1.763 56.614 54.840 0.018 0.000 0.752 177 L CB -0.600 41.505 42.059 0.078 0.000 0.896 177 L HN 0.243 nan 8.230 nan 0.000 0.433 178 D N -0.440 119.949 120.400 -0.018 0.000 2.123 178 D HA -0.219 4.420 4.640 -0.000 0.000 0.196 178 D C 1.950 178.258 176.300 0.014 0.000 0.992 178 D CA 1.104 55.105 54.000 -0.000 0.000 0.833 178 D CB 0.022 40.809 40.800 -0.021 0.000 0.954 178 D HN 0.176 nan 8.370 nan 0.000 0.455 179 I N -0.195 120.341 120.570 -0.057 0.000 2.233 179 I HA -0.147 4.023 4.170 -0.000 0.000 0.243 179 I C 1.769 177.954 176.117 0.113 0.000 1.093 179 I CA 0.905 62.202 61.300 -0.006 0.000 1.380 179 I CB -0.181 37.719 38.000 -0.166 0.000 1.067 179 I HN -0.035 nan 8.210 nan 0.000 0.413 180 L N 0.139 121.397 121.223 0.059 0.000 2.046 180 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 180 L C 2.561 179.507 176.870 0.128 0.000 1.077 180 L CA 1.867 56.780 54.840 0.122 0.000 0.747 180 L CB -0.937 41.206 42.059 0.139 0.000 0.896 180 L HN 0.373 nan 8.230 nan 0.000 0.432 181 Q N -1.911 117.944 119.800 0.092 0.000 2.123 181 Q HA -0.223 4.116 4.340 -0.000 0.000 0.199 181 Q C 2.227 178.109 176.000 -0.197 0.000 0.966 181 Q CA 1.501 57.289 55.803 -0.024 0.000 0.845 181 Q CB -0.138 28.608 28.738 0.014 0.000 0.907 181 Q HN 0.506 nan 8.270 nan 0.000 0.439 182 F N 0.463 120.310 119.950 -0.171 0.000 2.113 182 F HA -0.171 4.355 4.527 -0.000 0.000 0.297 182 F C 1.740 177.419 175.800 -0.201 0.000 1.103 182 F CA 1.213 59.095 58.000 -0.197 0.000 1.248 182 F CB -0.154 38.775 39.000 -0.119 0.000 0.999 182 F HN -0.018 nan 8.300 nan 0.000 0.475 183 I N 0.911 121.473 120.570 -0.014 0.000 2.179 183 I HA -0.359 3.811 4.170 -0.000 0.000 0.242 183 I C 2.841 178.893 176.117 -0.108 0.000 1.088 183 I CA 1.880 63.104 61.300 -0.128 0.000 1.357 183 I CB -0.893 37.112 38.000 0.010 0.000 1.051 183 I HN 0.426 nan 8.210 nan 0.000 0.409 184 H N 0.061 119.052 119.070 -0.132 0.000 2.333 184 H HA -0.054 4.502 4.556 -0.000 0.000 0.302 184 H C 2.147 177.290 175.328 -0.310 0.000 1.075 184 H CA 1.539 57.415 56.048 -0.287 0.000 1.348 184 H CB -0.611 28.939 29.762 -0.354 0.000 1.393 184 H HN 0.278 nan 8.280 nan 0.000 0.509 185 G N 0.460 108.776 108.800 -0.806 0.000 2.394 185 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.214 185 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.214 185 G C 1.658 176.346 174.900 -0.353 0.000 1.176 185 G CA 1.226 46.038 45.100 -0.480 0.000 0.786 185 G HN 0.486 nan 8.290 nan 0.000 0.533 186 T N 1.124 115.325 114.554 -0.590 0.000 2.770 186 T HA 0.022 4.372 4.350 -0.000 0.000 0.263 186 T C 2.416 176.903 174.700 -0.355 0.000 1.039 186 T CA 0.739 62.447 62.100 -0.655 0.000 1.142 186 T CB -0.167 67.904 68.868 -1.329 0.000 0.868 186 T HN 0.082 nan 8.240 nan 0.000 0.435 187 L N -0.902 120.128 121.223 -0.321 0.000 2.044 187 L HA -0.011 4.329 4.340 -0.000 0.000 0.205 187 L C 2.416 179.332 176.870 0.078 0.000 1.075 187 L CA 1.287 56.094 54.840 -0.055 0.000 0.747 187 L CB -0.340 41.634 42.059 -0.141 0.000 0.903 187 L HN 0.324 nan 8.230 nan 0.000 0.435 188 W N -0.535 120.685 121.300 -0.133 0.000 2.335 188 W HA -0.174 4.486 4.660 -0.000 0.000 0.311 188 W C 2.904 179.466 176.519 0.071 0.000 1.213 188 W CA 1.229 58.526 57.345 -0.080 0.000 1.274 188 W CB -1.104 28.153 29.460 -0.339 0.000 1.148 188 W HN -0.012 nan 8.180 nan 0.000 0.498 189 S N -1.064 114.772 115.700 0.226 0.000 2.383 189 S HA -0.248 4.221 4.470 -0.000 0.000 0.229 189 S C 1.598 176.327 174.600 0.216 0.000 1.030 189 S CA 1.485 59.803 58.200 0.197 0.000 1.002 189 S CB -0.707 62.569 63.200 0.127 0.000 0.829 189 S HN 0.320 nan 8.310 nan 0.000 0.467 190 Y N 1.950 122.279 120.300 0.048 0.000 2.220 190 Y HA 0.032 4.582 4.550 -0.000 0.000 0.291 190 Y C 1.539 177.466 175.900 0.044 0.000 1.129 190 Y CA 1.015 59.135 58.100 0.033 0.000 1.161 190 Y CB -0.514 37.946 38.460 0.001 0.000 0.997 190 Y HN 0.154 nan 8.280 nan 0.000 0.522 191 L N -1.787 119.372 121.223 -0.108 0.000 2.035 191 L HA -0.061 4.278 4.340 -0.000 0.000 0.207 191 L C 2.143 178.958 176.870 -0.092 0.000 1.173 191 L CA 0.618 55.316 54.840 -0.237 0.000 0.852 191 L CB -1.151 40.853 42.059 -0.091 0.000 0.946 191 L HN -0.042 nan 8.230 nan 0.000 0.483 192 F N 0.360 120.204 119.950 -0.177 0.000 2.346 192 F HA -0.160 4.367 4.527 -0.000 0.000 0.301 192 F C 0.963 176.829 175.800 0.111 0.000 1.070 192 F CA 0.905 58.894 58.000 -0.018 0.000 1.407 192 F CB -1.290 37.769 39.000 0.099 0.000 1.072 192 F HN 0.337 nan 8.300 nan 0.000 0.543 193 N N -0.419 118.466 118.700 0.308 0.000 2.862 193 N HA -0.223 4.517 4.740 -0.000 0.000 0.248 193 N C -0.747 174.967 175.510 0.341 0.000 1.116 193 N CA 0.896 54.094 53.050 0.246 0.000 0.727 193 N CB -1.409 37.163 38.487 0.141 0.000 1.083 193 N HN 0.663 nan 8.380 nan 0.000 0.555 194 H N -2.183 117.021 119.070 0.222 0.000 3.235 194 H HA 0.317 4.873 4.556 -0.000 0.000 0.324 194 H C -0.655 174.783 175.328 0.183 0.000 1.059 194 H CA -0.584 55.577 56.048 0.188 0.000 1.497 194 H CB -0.238 29.644 29.762 0.200 0.000 1.986 194 H HN -0.116 nan 8.280 nan 0.000 0.444 195 V N 2.949 122.856 119.914 -0.010 0.000 2.742 195 V HA -0.146 3.974 4.120 -0.000 0.000 0.302 195 V C 1.578 177.460 176.094 -0.353 0.000 1.133 195 V CA 1.355 63.590 62.300 -0.108 0.000 1.284 195 V CB 0.046 31.842 31.823 -0.045 0.000 0.850 195 V HN 0.911 nan 8.190 nan 0.000 0.494 196 S N 2.924 118.357 115.700 -0.445 0.000 2.589 196 S HA -0.075 4.395 4.470 -0.000 0.000 0.256 196 S C 1.145 175.412 174.600 -0.556 0.000 1.383 196 S CA 0.495 58.191 58.200 -0.840 0.000 0.983 196 S CB 0.595 63.095 63.200 -1.167 0.000 0.908 196 S HN 1.005 nan 8.310 nan 0.000 0.572 197 D N 0.174 120.193 120.400 -0.635 0.000 2.165 197 D HA 0.035 4.675 4.640 -0.000 0.000 0.213 197 D C 0.095 176.119 176.300 -0.460 0.000 0.983 197 D CA 0.875 54.599 54.000 -0.460 0.000 0.881 197 D CB 0.028 40.558 40.800 -0.450 0.000 1.028 197 D HN 0.628 nan 8.370 nan 0.000 0.457 198 D N -0.943 119.124 120.400 -0.555 0.000 2.601 198 D HA 0.363 5.002 4.640 -0.000 0.000 0.230 198 D C -1.606 174.304 176.300 -0.651 0.000 1.106 198 D CA -0.740 52.948 54.000 -0.520 0.000 0.873 198 D CB 1.690 42.291 40.800 -0.333 0.000 1.515 198 D HN 0.023 nan 8.370 nan 0.000 0.468 199 L N 3.800 124.686 121.223 -0.562 0.000 2.401 199 L HA 0.525 4.865 4.340 -0.000 0.000 0.263 199 L C -1.768 175.003 176.870 -0.164 0.000 1.004 199 L CA -0.683 53.941 54.840 -0.359 0.000 0.881 199 L CB 1.208 43.132 42.059 -0.225 0.000 1.219 199 L HN 0.268 nan 8.230 nan 0.000 0.441 200 V N 5.143 124.967 119.914 -0.151 0.000 2.333 200 V HA 0.322 4.442 4.120 -0.000 0.000 0.274 200 V C 0.367 176.341 176.094 -0.200 0.000 1.028 200 V CA -0.686 61.525 62.300 -0.148 0.000 0.851 200 V CB 1.324 33.059 31.823 -0.146 0.000 1.000 200 V HN 0.684 nan 8.190 nan 0.000 0.456 201 K N 4.269 124.491 120.400 -0.297 0.000 2.349 201 K HA 0.231 4.550 4.320 -0.000 0.000 0.289 201 K C 0.670 177.011 176.600 -0.431 0.000 1.064 201 K CA 0.016 55.908 56.287 -0.658 0.000 0.947 201 K CB 0.575 32.746 32.500 -0.548 0.000 1.007 201 K HN 0.730 nan 8.250 nan 0.000 0.478 202 S N 2.621 118.077 115.700 -0.407 0.000 2.564 202 S HA -0.061 4.409 4.470 -0.000 0.000 0.263 202 S C 0.212 174.714 174.600 -0.163 0.000 1.378 202 S CA 0.219 58.300 58.200 -0.198 0.000 0.996 202 S CB 0.350 63.487 63.200 -0.105 0.000 0.881 202 S HN 0.684 nan 8.310 nan 0.000 0.555 203 S N 1.431 117.071 115.700 -0.100 0.000 2.941 203 S HA 0.314 4.784 4.470 -0.000 0.000 0.251 203 S C 0.177 174.748 174.600 -0.048 0.000 1.029 203 S CA -0.713 57.441 58.200 -0.077 0.000 1.062 203 S CB 0.298 63.455 63.200 -0.072 0.000 0.977 203 S HN 0.699 nan 8.310 nan 0.000 0.552 204 E N 1.132 121.311 120.200 -0.036 0.000 2.555 204 E HA 0.241 4.590 4.350 -0.000 0.000 0.209 204 E C 0.135 176.737 176.600 0.003 0.000 0.847 204 E CA 0.186 56.577 56.400 -0.016 0.000 1.438 204 E CB 1.043 30.735 29.700 -0.014 0.000 1.420 204 E HN 0.220 nan 8.360 nan 0.000 0.755 205 R N 1.866 122.375 120.500 0.014 0.000 2.548 205 R HA 0.102 4.442 4.340 -0.000 0.000 0.280 205 R C 0.015 176.354 176.300 0.066 0.000 1.061 205 R CA -0.235 55.890 56.100 0.043 0.000 0.915 205 R CB 1.409 31.744 30.300 0.059 0.000 1.210 205 R HN -0.019 nan 8.270 nan 0.000 0.442 206 D N 1.778 122.222 120.400 0.073 0.000 2.311 206 D HA -0.209 4.431 4.640 -0.000 0.000 0.212 206 D C 0.737 177.157 176.300 0.200 0.000 0.972 206 D CA 1.333 55.395 54.000 0.103 0.000 0.887 206 D CB 0.129 40.972 40.800 0.071 0.000 0.915 206 D HN 0.536 nan 8.370 nan 0.000 0.497 207 N N 0.405 119.235 118.700 0.217 0.000 2.414 207 N HA -0.082 4.658 4.740 -0.000 0.000 0.177 207 N C 0.408 176.204 175.510 0.477 0.000 1.062 207 N CA -0.057 53.166 53.050 0.289 0.000 0.890 207 N CB -0.266 38.359 38.487 0.229 0.000 1.070 207 N HN 0.199 nan 8.380 nan 0.000 0.454 208 E N -0.196 120.234 120.200 0.384 0.000 2.324 208 E HA 0.166 4.516 4.350 -0.000 0.000 0.271 208 E C -1.163 175.731 176.600 0.491 0.000 1.028 208 E CA -0.098 56.527 56.400 0.374 0.000 0.890 208 E CB 0.486 30.299 29.700 0.187 0.000 1.004 208 E HN 0.238 nan 8.360 nan 0.000 0.431 209 Y N 2.523 122.926 120.300 0.171 0.000 2.693 209 Y HA 0.538 5.088 4.550 -0.000 0.000 0.331 209 Y C 0.002 175.951 175.900 0.082 0.000 1.092 209 Y CA -1.423 56.755 58.100 0.131 0.000 1.131 209 Y CB 1.796 40.380 38.460 0.207 0.000 1.318 209 Y HN 0.309 nan 8.280 nan 0.000 0.510 210 M N 2.635 122.325 119.600 0.149 0.000 2.371 210 M HA 0.420 4.900 4.480 -0.000 0.000 0.287 210 M C -2.030 174.254 176.300 -0.027 0.000 1.149 210 M CA -0.810 54.518 55.300 0.047 0.000 0.929 210 M CB 2.836 35.416 32.600 -0.034 0.000 1.683 210 M HN 0.472 nan 8.290 nan 0.000 0.470 211 I N 3.125 123.647 120.570 -0.081 0.000 2.447 211 I HA 0.582 4.752 4.170 -0.000 0.000 0.287 211 I C -1.379 174.471 176.117 -0.446 0.000 1.023 211 I CA -0.768 60.389 61.300 -0.238 0.000 1.083 211 I CB 1.739 39.674 38.000 -0.108 0.000 1.245 211 I HN 0.532 nan 8.210 nan 0.000 0.434 212 V N 6.590 126.180 119.914 -0.540 0.000 2.427 212 V HA 0.560 4.680 4.120 -0.000 0.000 0.286 212 V C -0.508 175.158 176.094 -0.713 0.000 1.034 212 V CA -0.509 61.447 62.300 -0.574 0.000 0.893 212 V CB 1.435 33.005 31.823 -0.423 0.000 0.982 212 V HN 0.738 nan 8.190 nan 0.000 0.452 213 D N 2.729 122.722 120.400 -0.679 0.000 2.498 213 D HA 0.393 5.033 4.640 -0.000 0.000 0.247 213 D C 0.502 176.551 176.300 -0.417 0.000 1.070 213 D CA -0.519 53.142 54.000 -0.566 0.000 0.842 213 D CB 1.844 42.385 40.800 -0.431 0.000 1.361 213 D HN 0.352 nan 8.370 nan 0.000 0.484 214 N N 1.910 120.328 118.700 -0.470 0.000 2.182 214 N HA 0.031 4.771 4.740 -0.000 0.000 0.186 214 N C -0.190 174.839 175.510 -0.801 0.000 1.036 214 N CA 0.947 53.446 53.050 -0.917 0.000 0.850 214 N CB 0.020 37.549 38.487 -1.597 0.000 1.010 214 N HN 0.419 nan 8.380 nan 0.000 0.432 215 F N 0.899 120.872 119.950 0.038 0.000 2.949 215 F HA 0.406 4.933 4.527 -0.000 0.000 0.376 215 F C -2.585 173.270 175.800 0.093 0.000 1.205 215 F CA -2.799 55.220 58.000 0.033 0.000 1.155 215 F CB 1.070 40.049 39.000 -0.036 0.000 1.495 215 F HN -0.168 nan 8.300 nan 0.000 0.551 216 P HA -0.033 nan 4.420 nan 0.000 0.256 216 P C 0.744 178.254 177.300 0.351 0.000 1.189 216 P CA 0.410 63.807 63.100 0.496 0.000 0.808 216 P CB 0.813 32.802 31.700 0.481 0.000 0.793 217 T N 2.760 117.545 114.554 0.386 0.000 3.003 217 T HA -0.156 4.194 4.350 -0.000 0.000 0.270 217 T C 1.362 176.024 174.700 -0.063 0.000 1.153 217 T CA 0.930 63.095 62.100 0.108 0.000 1.089 217 T CB -0.232 68.720 68.868 0.141 0.000 0.838 217 T HN 0.243 nan 8.240 nan 0.000 0.562 218 L N 0.761 121.978 121.223 -0.009 0.000 2.639 218 L HA 0.232 4.572 4.340 -0.000 0.000 0.183 218 L C 1.831 178.648 176.870 -0.088 0.000 1.308 218 L CA 1.191 55.897 54.840 -0.222 0.000 0.875 218 L CB -0.926 40.919 42.059 -0.357 0.000 1.189 218 L HN -0.027 nan 8.230 nan 0.000 0.523 219 T N 1.371 115.989 114.554 0.107 0.000 3.989 219 T HA -0.097 4.253 4.350 -0.000 0.000 0.258 219 T C 1.194 175.980 174.700 0.143 0.000 1.089 219 T CA 0.619 62.883 62.100 0.272 0.000 0.968 219 T CB -0.893 68.161 68.868 0.309 0.000 1.114 219 T HN 0.548 nan 8.240 nan 0.000 0.622 220 Q N 0.698 120.470 119.800 -0.046 0.000 2.063 220 Q HA 0.053 4.392 4.340 -0.000 0.000 0.194 220 Q C 1.669 177.712 176.000 0.072 0.000 0.974 220 Q CA 0.474 56.249 55.803 -0.047 0.000 0.827 220 Q CB -0.762 27.877 28.738 -0.164 0.000 0.902 220 Q HN 0.543 nan 8.270 nan 0.000 0.462 221 F N 1.470 121.469 119.950 0.082 0.000 2.214 221 F HA -0.150 4.377 4.527 -0.000 0.000 0.302 221 F C 0.444 176.281 175.800 0.062 0.000 1.063 221 F CA -0.247 57.782 58.000 0.049 0.000 1.319 221 F CB -0.462 38.548 39.000 0.016 0.000 1.046 221 F HN 0.073 nan 8.300 nan 0.000 0.505 222 I N 1.494 122.210 120.570 0.244 0.000 2.517 222 I HA 0.074 4.244 4.170 -0.000 0.000 0.285 222 I C -2.250 173.955 176.117 0.146 0.000 1.106 222 I CA -1.952 59.451 61.300 0.172 0.000 1.402 222 I CB -0.664 37.429 38.000 0.155 0.000 1.399 222 I HN -0.342 nan 8.210 nan 0.000 0.535 223 P HA -0.022 nan 4.420 nan 0.000 0.260 223 P C 1.278 178.629 177.300 0.085 0.000 1.185 223 P CA 0.682 63.838 63.100 0.093 0.000 0.763 223 P CB 0.671 32.412 31.700 0.068 0.000 0.776 224 G N 4.519 113.370 108.800 0.084 0.000 3.129 224 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.333 224 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.333 224 G C 1.377 176.318 174.900 0.067 0.000 1.524 224 G CA 1.081 46.226 45.100 0.075 0.000 1.574 224 G HN 0.507 nan 8.290 nan 0.000 0.870 225 E N 0.734 120.969 120.200 0.059 0.000 2.015 225 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 225 E C 1.163 177.796 176.600 0.054 0.000 0.991 225 E CA 0.381 56.812 56.400 0.052 0.000 0.802 225 E CB -0.624 29.104 29.700 0.046 0.000 0.759 225 E HN 0.379 nan 8.360 nan 0.000 0.447 226 N N 1.755 120.496 118.700 0.068 0.000 2.328 226 N HA -0.084 4.656 4.740 -0.000 0.000 0.290 226 N C 0.826 176.371 175.510 0.058 0.000 1.355 226 N CA 0.039 53.138 53.050 0.081 0.000 1.009 226 N CB 0.347 38.911 38.487 0.129 0.000 1.426 226 N HN -0.088 nan 8.380 nan 0.000 0.488 227 V N 1.357 121.269 119.914 -0.004 0.000 2.453 227 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 227 V C 1.919 177.899 176.094 -0.190 0.000 1.048 227 V CA 1.683 63.928 62.300 -0.092 0.000 1.049 227 V CB -0.540 31.180 31.823 -0.172 0.000 0.672 227 V HN 0.595 nan 8.190 nan 0.000 0.457 228 S N 0.043 115.632 115.700 -0.185 0.000 2.383 228 S HA -0.240 4.230 4.470 -0.000 0.000 0.229 228 S C 2.036 176.519 174.600 -0.196 0.000 1.030 228 S CA 1.707 59.733 58.200 -0.290 0.000 1.002 228 S CB -0.915 62.067 63.200 -0.364 0.000 0.829 228 S HN 0.673 nan 8.310 nan 0.000 0.467 229 C N 1.774 121.079 119.300 0.008 0.000 2.413 229 C HA -0.019 4.441 4.460 -0.000 0.000 0.277 229 C C 2.732 177.899 174.990 0.295 0.000 1.265 229 C CA 0.740 59.868 59.018 0.183 0.000 1.752 229 C CB -1.326 26.541 27.740 0.211 0.000 1.998 229 C HN 0.532 nan 8.230 nan 0.000 0.489 230 E N 0.158 120.464 120.200 0.175 0.000 2.118 230 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 230 E C 1.761 178.439 176.600 0.130 0.000 0.992 230 E CA 1.339 57.844 56.400 0.174 0.000 0.804 230 E CB -0.566 29.196 29.700 0.103 0.000 0.741 230 E HN 0.762 nan 8.360 nan 0.000 0.458 231 Y N -1.146 119.146 120.300 -0.013 0.000 2.207 231 Y HA -0.259 4.290 4.550 -0.000 0.000 0.287 231 Y C 2.025 177.890 175.900 -0.058 0.000 1.156 231 Y CA 0.705 58.744 58.100 -0.102 0.000 1.182 231 Y CB -0.177 38.193 38.460 -0.149 0.000 0.979 231 Y HN 0.181 nan 8.280 nan 0.000 0.521 232 F N 0.253 120.278 119.950 0.124 0.000 2.161 232 F HA -0.230 4.297 4.527 -0.000 0.000 0.300 232 F C 2.308 178.101 175.800 -0.011 0.000 1.089 232 F CA 1.460 59.511 58.000 0.086 0.000 1.282 232 F CB -0.734 38.395 39.000 0.216 0.000 1.010 232 F HN -0.094 nan 8.300 nan 0.000 0.485 233 V N 0.542 120.408 119.914 -0.079 0.000 2.427 233 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 233 V C 2.524 178.398 176.094 -0.366 0.000 1.051 233 V CA 1.817 63.988 62.300 -0.216 0.000 1.048 233 V CB -1.399 30.504 31.823 0.133 0.000 0.666 233 V HN 0.694 nan 8.190 nan 0.000 0.456 234 C N 1.680 120.718 119.300 -0.436 0.000 2.440 234 C HA 0.186 4.646 4.460 -0.000 0.000 0.278 234 C C 2.924 177.760 174.990 -0.257 0.000 1.295 234 C CA 0.626 59.374 59.018 -0.450 0.000 1.738 234 C CB -1.862 25.647 27.740 -0.385 0.000 1.987 234 C HN 0.619 nan 8.230 nan 0.000 0.492 235 G N 1.079 109.724 108.800 -0.259 0.000 2.442 235 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.219 235 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.219 235 G C 1.416 176.137 174.900 -0.299 0.000 1.141 235 G CA 1.265 46.212 45.100 -0.256 0.000 0.763 235 G HN 0.572 nan 8.290 nan 0.000 0.554 236 I N 0.766 121.114 120.570 -0.370 0.000 2.264 236 I HA -0.129 4.041 4.170 -0.000 0.000 0.248 236 I C 2.579 178.604 176.117 -0.153 0.000 1.111 236 I CA 0.778 61.904 61.300 -0.289 0.000 1.382 236 I CB -0.149 37.659 38.000 -0.320 0.000 1.060 236 I HN 0.156 nan 8.210 nan 0.000 0.418 237 I N 0.248 120.733 120.570 -0.141 0.000 2.179 237 I HA -0.319 3.851 4.170 -0.000 0.000 0.242 237 I C 2.585 178.693 176.117 -0.015 0.000 1.088 237 I CA 1.407 62.686 61.300 -0.035 0.000 1.357 237 I CB -0.405 37.607 38.000 0.019 0.000 1.051 237 I HN 0.198 nan 8.210 nan 0.000 0.409 238 K N 1.122 121.447 120.400 -0.124 0.000 2.057 238 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 238 K C 2.097 178.490 176.600 -0.344 0.000 1.049 238 K CA 1.709 57.905 56.287 -0.151 0.000 0.931 238 K CB -0.382 31.994 32.500 -0.207 0.000 0.714 238 K HN 0.378 nan 8.250 nan 0.000 0.440 239 G N 0.278 108.649 108.800 -0.714 0.000 2.408 239 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 239 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 239 G C 1.322 176.136 174.900 -0.143 0.000 1.150 239 G CA 0.447 44.956 45.100 -0.984 0.000 0.776 239 G HN 0.392 nan 8.290 nan 0.000 0.542 240 F N 1.066 120.941 119.950 -0.125 0.000 2.102 240 F HA 0.044 4.570 4.527 -0.000 0.000 0.298 240 F C 2.444 178.311 175.800 0.113 0.000 1.105 240 F CA 1.199 59.213 58.000 0.024 0.000 1.239 240 F CB -0.011 39.014 39.000 0.043 0.000 0.991 240 F HN 0.028 nan 8.300 nan 0.000 0.474 241 L N -1.378 120.095 121.223 0.416 0.000 2.109 241 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 241 L C 2.340 179.420 176.870 0.351 0.000 1.086 241 L CA 0.936 56.009 54.840 0.388 0.000 0.760 241 L CB -0.880 41.340 42.059 0.268 0.000 0.910 241 L HN 0.094 nan 8.230 nan 0.000 0.437 242 F N 0.935 120.933 119.950 0.079 0.000 2.095 242 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 242 F C 2.462 178.306 175.800 0.073 0.000 1.104 242 F CA 2.011 60.071 58.000 0.099 0.000 1.232 242 F CB -0.452 38.643 39.000 0.159 0.000 0.987 242 F HN 0.142 nan 8.300 nan 0.000 0.475 243 N N -0.018 118.822 118.700 0.233 0.000 2.216 243 N HA -0.112 4.628 4.740 -0.000 0.000 0.183 243 N C 1.809 177.323 175.510 0.008 0.000 1.017 243 N CA 1.047 54.142 53.050 0.075 0.000 0.861 243 N CB -0.281 38.196 38.487 -0.017 0.000 0.986 243 N HN 0.165 nan 8.380 nan 0.000 0.428 244 A N -0.406 122.437 122.820 0.038 0.000 2.042 244 A HA 0.021 4.340 4.320 -0.000 0.000 0.222 244 A C 1.698 179.373 177.584 0.152 0.000 1.167 244 A CA 1.796 53.949 52.037 0.193 0.000 0.649 244 A CB -0.978 18.289 19.000 0.446 0.000 0.809 244 A HN 0.610 nan 8.150 nan 0.000 0.457 245 G N -3.557 105.233 108.800 -0.017 0.000 2.154 245 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.186 245 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.186 245 G C -0.124 174.392 174.900 -0.639 0.000 1.000 245 G CA -0.021 44.835 45.100 -0.407 0.000 0.664 245 G HN 0.680 nan 8.290 nan 0.000 0.513 246 F N 1.337 121.294 119.950 0.012 0.000 2.809 246 F HA 0.409 4.936 4.527 -0.000 0.000 0.369 246 F C -1.997 173.826 175.800 0.038 0.000 1.225 246 F CA -3.151 54.889 58.000 0.066 0.000 1.201 246 F CB 1.328 40.434 39.000 0.175 0.000 1.527 246 F HN -0.116 nan 8.300 nan 0.000 0.565 247 P HA -0.044 nan 4.420 nan 0.000 0.261 247 P C 0.223 177.357 177.300 -0.276 0.000 1.173 247 P CA 0.292 63.006 63.100 -0.643 0.000 0.760 247 P CB 1.147 32.271 31.700 -0.959 0.000 0.783 248 C N 1.767 120.926 119.300 -0.235 0.000 2.522 248 C HA 0.962 5.422 4.460 -0.000 0.000 0.301 248 C C 1.217 176.183 174.990 -0.040 0.000 2.987 248 C CA 0.136 58.920 59.018 -0.391 0.000 1.903 248 C CB 0.353 27.799 27.740 -0.491 0.000 2.744 248 C HN 0.616 nan 8.230 nan 0.000 0.376 249 G N -0.434 108.334 108.800 -0.053 0.000 5.413 249 G HA2 0.360 4.320 3.960 -0.000 0.000 0.206 249 G HA3 0.360 4.320 3.960 -0.000 0.000 0.206 249 G C -0.430 174.483 174.900 0.022 0.000 0.794 249 G CA 0.261 45.388 45.100 0.045 0.000 0.751 249 G HN 1.199 nan 8.290 nan 0.000 0.334 250 V N 2.066 121.978 119.914 -0.002 0.000 2.703 250 V HA 0.301 4.420 4.120 -0.000 0.000 0.300 250 V C 0.857 177.006 176.094 0.092 0.000 1.063 250 V CA 1.182 63.510 62.300 0.047 0.000 1.240 250 V CB -0.475 31.354 31.823 0.011 0.000 0.845 250 V HN 0.719 nan 8.190 nan 0.000 0.476 251 T N 2.661 117.347 114.554 0.221 0.000 2.892 251 T HA 0.753 5.103 4.350 -0.000 0.000 0.311 251 T C -0.119 174.783 174.700 0.338 0.000 1.033 251 T CA 0.002 62.346 62.100 0.407 0.000 0.991 251 T CB 1.213 70.259 68.868 0.296 0.000 0.981 251 T HN 1.212 nan 8.240 nan 0.000 0.457 252 A N 3.449 126.441 122.820 0.286 0.000 2.406 252 A HA 0.580 4.900 4.320 -0.000 0.000 0.243 252 A C -0.039 177.379 177.584 -0.276 0.000 1.082 252 A CA -0.342 51.785 52.037 0.150 0.000 0.786 252 A CB 0.194 19.276 19.000 0.137 0.000 1.029 252 A HN 0.960 nan 8.150 nan 0.000 0.495 253 H N 0.056 119.174 119.070 0.080 0.000 3.026 253 H HA 0.270 4.826 4.556 -0.000 0.000 0.352 253 H C -0.819 174.507 175.328 -0.003 0.000 1.090 253 H CA -0.521 55.528 56.048 0.001 0.000 1.268 253 H CB 1.462 31.229 29.762 0.008 0.000 1.816 253 H HN 0.774 nan 8.280 nan 0.000 0.518 254 R N 4.411 124.974 120.500 0.106 0.000 3.956 254 R HA 0.246 4.586 4.340 -0.000 0.000 0.237 254 R C -0.539 175.793 176.300 0.054 0.000 1.552 254 R CA -0.218 55.921 56.100 0.065 0.000 1.529 254 R CB -0.144 30.188 30.300 0.054 0.000 1.376 254 R HN 0.528 nan 8.270 nan 0.000 0.733 255 M N 2.296 121.919 119.600 0.038 0.000 2.410 255 M HA 0.146 4.626 4.480 -0.000 0.000 0.255 255 M C -3.075 173.212 176.300 -0.023 0.000 0.936 255 M CA -1.150 54.154 55.300 0.007 0.000 0.828 255 M CB 1.144 33.752 32.600 0.013 0.000 2.029 255 M HN 0.113 nan 8.290 nan 0.000 0.537 256 P HA 0.157 nan 4.420 nan 0.000 0.263 256 P C -1.170 176.117 177.300 -0.022 0.000 1.175 256 P CA 0.567 63.644 63.100 -0.038 0.000 0.761 256 P CB 0.108 31.775 31.700 -0.055 0.000 0.794 257 Q N 1.387 121.183 119.800 -0.008 0.000 3.230 257 Q HA 0.361 4.701 4.340 -0.000 0.000 0.303 257 Q C 1.224 177.220 176.000 -0.007 0.000 0.884 257 Q CA -0.320 55.489 55.803 0.011 0.000 0.859 257 Q CB 0.854 29.601 28.738 0.016 0.000 1.432 257 Q HN 0.576 nan 8.270 nan 0.000 0.403 258 G N 0.628 109.427 108.800 -0.002 0.000 2.879 258 G HA2 -0.084 3.875 3.960 -0.000 0.000 0.200 258 G HA3 -0.084 3.875 3.960 -0.000 0.000 0.200 258 G C 0.756 175.576 174.900 -0.134 0.000 1.437 258 G CA 0.481 45.556 45.100 -0.042 0.000 0.835 258 G HN 0.548 nan 8.290 nan 0.000 0.640 259 G N -0.467 108.132 108.800 -0.335 0.000 3.959 259 G HA2 0.485 4.445 3.960 -0.000 0.000 0.298 259 G HA3 0.485 4.445 3.960 -0.000 0.000 0.298 259 G C -0.382 173.902 174.900 -1.027 0.000 1.211 259 G CA -0.301 44.448 45.100 -0.585 0.000 1.001 259 G HN 0.529 nan 8.290 nan 0.000 0.561 260 H N -0.185 118.889 119.070 0.006 0.000 3.277 260 H HA 0.127 4.682 4.556 -0.000 0.000 0.329 260 H C 0.737 176.085 175.328 0.033 0.000 1.034 260 H CA -0.167 55.899 56.048 0.030 0.000 1.530 260 H CB 1.354 31.081 29.762 -0.059 0.000 1.837 260 H HN 0.171 nan 8.280 nan 0.000 0.493 261 S N 2.384 118.166 115.700 0.136 0.000 2.400 261 S HA -0.248 4.222 4.470 -0.000 0.000 0.234 261 S C 1.112 175.778 174.600 0.110 0.000 1.049 261 S CA 2.056 60.319 58.200 0.105 0.000 1.039 261 S CB 0.170 63.436 63.200 0.110 0.000 0.856 261 S HN 0.702 nan 8.310 nan 0.000 0.465 262 Q N -0.678 119.208 119.800 0.144 0.000 2.214 262 Q HA 0.268 4.608 4.340 -0.000 0.000 0.229 262 Q C 0.186 176.223 176.000 0.062 0.000 0.835 262 Q CA -0.423 55.451 55.803 0.118 0.000 0.953 262 Q CB 0.401 29.235 28.738 0.160 0.000 1.131 262 Q HN 0.386 nan 8.270 nan 0.000 0.501 263 R N 2.950 123.459 120.500 0.015 0.000 2.526 263 R HA -0.040 4.300 4.340 -0.000 0.000 0.319 263 R C -0.415 175.838 176.300 -0.079 0.000 0.888 263 R CA 0.961 56.997 56.100 -0.107 0.000 1.127 263 R CB 0.102 30.322 30.300 -0.132 0.000 0.888 263 R HN 0.090 nan 8.270 nan 0.000 0.410 264 T N -0.134 114.347 114.554 -0.121 0.000 2.907 264 T HA 0.449 4.799 4.350 -0.000 0.000 0.292 264 T C -0.632 173.874 174.700 -0.324 0.000 1.043 264 T CA -0.913 61.123 62.100 -0.107 0.000 1.003 264 T CB 2.081 70.971 68.868 0.037 0.000 1.084 264 T HN 0.278 nan 8.240 nan 0.000 0.483 265 V N 3.497 123.271 119.914 -0.234 0.000 2.448 265 V HA 0.540 4.660 4.120 -0.000 0.000 0.295 265 V C -1.520 174.511 176.094 -0.105 0.000 1.025 265 V CA -1.119 60.984 62.300 -0.328 0.000 0.859 265 V CB 0.854 32.570 31.823 -0.178 0.000 0.988 265 V HN 0.943 nan 8.190 nan 0.000 0.431 266 Y N 6.151 126.476 120.300 0.042 0.000 2.336 266 Y HA 0.417 4.966 4.550 -0.000 0.000 0.335 266 Y C 0.382 176.346 175.900 0.107 0.000 1.046 266 Y CA -0.718 57.440 58.100 0.097 0.000 1.198 266 Y CB 1.425 39.952 38.460 0.112 0.000 1.182 266 Y HN 0.545 nan 8.280 nan 0.000 0.502 267 L N 6.263 127.674 121.223 0.313 0.000 2.334 267 L HA 0.331 4.671 4.340 -0.000 0.000 0.286 267 L C -0.325 176.658 176.870 0.188 0.000 1.108 267 L CA -0.215 54.764 54.840 0.233 0.000 0.875 267 L CB -0.103 42.116 42.059 0.266 0.000 1.246 267 L HN 0.715 nan 8.230 nan 0.000 0.439 268 I N 4.695 125.364 120.570 0.166 0.000 2.571 268 I HA 0.059 4.228 4.170 -0.000 0.000 0.282 268 I C 0.676 176.798 176.117 0.009 0.000 1.085 268 I CA -0.025 61.311 61.300 0.060 0.000 1.677 268 I CB -0.297 37.741 38.000 0.063 0.000 1.460 268 I HN 0.683 nan 8.210 nan 0.000 0.693 269 Q N 2.568 122.408 119.800 0.067 0.000 2.247 269 Q HA 0.098 4.438 4.340 -0.000 0.000 0.288 269 Q C -0.836 175.181 176.000 0.028 0.000 1.079 269 Q CA 0.247 56.120 55.803 0.118 0.000 0.932 269 Q CB 0.502 29.312 28.738 0.120 0.000 1.133 269 Q HN 0.335 nan 8.270 nan 0.000 0.377 270 F N 2.263 122.256 119.950 0.072 0.000 2.380 270 F HA 0.217 4.744 4.527 -0.000 0.000 0.319 270 F C 0.229 176.043 175.800 0.023 0.000 1.113 270 F CA -0.426 57.590 58.000 0.028 0.000 1.056 270 F CB 0.917 39.907 39.000 -0.017 0.000 1.289 270 F HN 0.533 nan 8.300 nan 0.000 0.515 271 D N -0.028 120.513 120.400 0.234 0.000 2.210 271 D HA 0.200 4.840 4.640 -0.000 0.000 0.249 271 D C 1.049 177.411 176.300 0.102 0.000 1.062 271 D CA -0.525 53.540 54.000 0.107 0.000 0.891 271 D CB 0.891 41.700 40.800 0.015 0.000 1.186 271 D HN 0.402 nan 8.370 nan 0.000 0.432 272 R N 1.238 121.780 120.500 0.069 0.000 2.185 272 R HA -0.248 4.091 4.340 -0.000 0.000 0.247 272 R C 1.151 177.469 176.300 0.030 0.000 1.159 272 R CA 1.441 57.571 56.100 0.050 0.000 0.988 272 R CB 0.090 30.413 30.300 0.038 0.000 0.871 272 R HN 0.421 nan 8.270 nan 0.000 0.458 273 Q N 0.041 119.853 119.800 0.019 0.000 2.096 273 Q HA -0.114 4.226 4.340 -0.000 0.000 0.204 273 Q C 2.237 178.238 176.000 0.002 0.000 0.982 273 Q CA 1.670 57.471 55.803 -0.002 0.000 0.850 273 Q CB -0.235 28.487 28.738 -0.027 0.000 0.901 273 Q HN 0.328 nan 8.270 nan 0.000 0.422 274 V N 1.210 121.142 119.914 0.029 0.000 2.453 274 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 274 V C 2.377 178.461 176.094 -0.016 0.000 1.048 274 V CA 1.149 63.470 62.300 0.035 0.000 1.049 274 V CB -0.749 31.123 31.823 0.081 0.000 0.672 274 V HN 0.251 nan 8.190 nan 0.000 0.457 275 L N 0.116 121.333 121.223 -0.009 0.000 2.012 275 L HA -0.217 4.122 4.340 -0.000 0.000 0.210 275 L C 2.278 179.152 176.870 0.006 0.000 1.073 275 L CA 2.105 56.940 54.840 -0.008 0.000 0.748 275 L CB -0.360 41.714 42.059 0.026 0.000 0.891 275 L HN 0.312 nan 8.230 nan 0.000 0.431 276 D N -0.400 120.006 120.400 0.010 0.000 2.123 276 D HA -0.138 4.502 4.640 -0.000 0.000 0.200 276 D C 2.324 178.629 176.300 0.009 0.000 0.976 276 D CA 1.046 55.053 54.000 0.011 0.000 0.831 276 D CB -0.070 40.734 40.800 0.007 0.000 0.974 276 D HN 0.275 nan 8.370 nan 0.000 0.469 277 R N 0.275 120.776 120.500 0.002 0.000 2.091 277 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 277 R C 2.100 178.411 176.300 0.017 0.000 1.136 277 R CA 1.190 57.291 56.100 0.001 0.000 0.959 277 R CB -0.114 30.180 30.300 -0.009 0.000 0.856 277 R HN 0.144 nan 8.270 nan 0.000 0.437 278 E N 0.002 120.214 120.200 0.020 0.000 2.107 278 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 278 E C 1.953 178.586 176.600 0.055 0.000 0.982 278 E CA 1.420 57.837 56.400 0.029 0.000 0.809 278 E CB -0.343 29.353 29.700 -0.006 0.000 0.756 278 E HN 0.344 nan 8.360 nan 0.000 0.459 279 G N 0.752 109.581 108.800 0.047 0.000 2.442 279 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 279 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 279 G C 1.500 176.453 174.900 0.088 0.000 1.141 279 G CA 0.933 46.073 45.100 0.068 0.000 0.763 279 G HN 0.280 nan 8.290 nan 0.000 0.554 280 L N -0.781 120.475 121.223 0.055 0.000 2.109 280 L HA 0.104 4.444 4.340 -0.000 0.000 0.207 280 L C 1.298 178.182 176.870 0.023 0.000 1.086 280 L CA 0.790 55.654 54.840 0.040 0.000 0.760 280 L CB -0.080 41.988 42.059 0.015 0.000 0.910 280 L HN 0.109 nan 8.230 nan 0.000 0.437 281 R N 0.323 120.830 120.500 0.011 0.000 2.564 281 R HA 0.227 4.567 4.340 -0.000 0.000 0.282 281 R C -0.403 175.872 176.300 -0.042 0.000 1.573 281 R CA -0.447 55.617 56.100 -0.061 0.000 1.588 281 R CB 0.407 30.672 30.300 -0.058 0.000 1.154 281 R HN -0.027 nan 8.270 nan 0.000 0.606 282 F N 0.000 119.950 119.950 -0.000 0.000 2.286 282 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 282 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 282 F CB 0.000 39.000 39.000 0.000 0.000 1.145 282 F HN 0.000 nan 8.300 nan 0.000 0.574