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_B 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 0.046 0.000 1.003 55 Q CA 0.000 55.832 55.803 0.049 0.000 1.022 55 Q CB 0.000 28.762 28.738 0.039 0.000 1.108 56 E N -0.855 119.364 120.200 0.033 0.000 2.442 56 E HA 0.901 5.251 4.350 -0.000 0.000 0.261 56 E C -1.469 175.139 176.600 0.015 0.000 0.935 56 E CA -0.837 55.576 56.400 0.021 0.000 0.856 56 E CB 2.049 31.762 29.700 0.022 0.000 1.571 56 E HN 0.549 nan 8.360 nan 0.000 0.431 57 A N 0.429 123.252 122.820 0.006 0.000 2.567 57 A HA 0.605 4.925 4.320 -0.000 0.000 0.289 57 A C -1.118 176.470 177.584 0.007 0.000 1.177 57 A CA -0.541 51.501 52.037 0.009 0.000 0.694 57 A CB 1.309 20.313 19.000 0.006 0.000 1.292 57 A HN 0.513 nan 8.150 nan 0.000 0.425 58 S N 0.181 115.891 115.700 0.017 0.000 2.481 58 S HA 0.296 4.766 4.470 -0.000 0.000 0.276 58 S C 0.959 175.565 174.600 0.010 0.000 1.247 58 S CA -0.093 58.118 58.200 0.019 0.000 1.053 58 S CB 0.607 63.829 63.200 0.037 0.000 0.925 58 S HN 1.771 nan 8.310 nan 0.000 0.491 59 L N 4.166 125.388 121.223 -0.001 0.000 2.189 59 L HA -0.062 4.278 4.340 -0.000 0.000 0.214 59 L C 2.396 179.265 176.870 -0.001 0.000 1.097 59 L CA 2.305 57.134 54.840 -0.017 0.000 0.764 59 L CB -1.468 40.583 42.059 -0.014 0.000 0.900 59 L HN 0.929 nan 8.230 nan 0.000 0.436 60 S N -0.791 114.912 115.700 0.005 0.000 2.356 60 S HA -0.153 4.317 4.470 -0.000 0.000 0.223 60 S C 2.148 176.752 174.600 0.008 0.000 1.032 60 S CA 1.251 59.416 58.200 -0.058 0.000 1.005 60 S CB -0.451 62.727 63.200 -0.036 0.000 0.867 60 S HN 0.725 nan 8.310 nan 0.000 0.449 61 A N 1.240 124.125 122.820 0.108 0.000 1.877 61 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 61 A C 2.219 179.898 177.584 0.158 0.000 1.186 61 A CA 1.944 54.095 52.037 0.190 0.000 0.620 61 A CB -0.792 18.280 19.000 0.120 0.000 0.822 61 A HN 0.656 nan 8.150 nan 0.000 0.443 62 M N 0.253 119.891 119.600 0.064 0.000 2.117 62 M HA -0.034 4.446 4.480 -0.000 0.000 0.262 62 M C 2.087 178.422 176.300 0.058 0.000 1.065 62 M CA 1.926 57.238 55.300 0.020 0.000 1.114 62 M CB -0.415 32.145 32.600 -0.067 0.000 1.361 62 M HN 0.346 nan 8.290 nan 0.000 0.408 63 A N -0.555 122.293 122.820 0.046 0.000 1.933 63 A HA -0.125 4.194 4.320 -0.000 0.000 0.218 63 A C 2.138 179.843 177.584 0.202 0.000 1.175 63 A CA 1.665 53.757 52.037 0.091 0.000 0.628 63 A CB -1.303 17.773 19.000 0.127 0.000 0.814 63 A HN 0.642 nan 8.150 nan 0.000 0.444 64 F N -0.711 119.330 119.950 0.151 0.000 2.128 64 F HA -0.088 4.439 4.527 -0.000 0.000 0.295 64 F C 2.279 178.114 175.800 0.059 0.000 1.100 64 F CA 0.794 58.850 58.000 0.094 0.000 1.260 64 F CB -0.030 39.006 39.000 0.061 0.000 1.009 64 F HN 0.173 nan 8.300 nan 0.000 0.476 65 L N -0.633 120.751 121.223 0.268 0.000 2.017 65 L HA -0.277 4.063 4.340 -0.000 0.000 0.208 65 L C 2.464 179.408 176.870 0.123 0.000 1.073 65 L CA 1.528 56.454 54.840 0.143 0.000 0.745 65 L CB -0.532 41.588 42.059 0.100 0.000 0.894 65 L HN 0.160 nan 8.230 nan 0.000 0.432 66 F N 1.521 121.438 119.950 -0.054 0.000 2.095 66 F HA -0.316 4.211 4.527 -0.000 0.000 0.298 66 F C 2.560 178.304 175.800 -0.093 0.000 1.104 66 F CA 2.131 60.036 58.000 -0.160 0.000 1.232 66 F CB -0.572 38.309 39.000 -0.197 0.000 0.987 66 F HN 0.325 nan 8.300 nan 0.000 0.475 67 Q N 0.392 120.147 119.800 -0.076 0.000 2.124 67 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 67 Q C 1.857 177.781 176.000 -0.127 0.000 0.977 67 Q CA 2.019 57.729 55.803 -0.155 0.000 0.850 67 Q CB -1.008 27.784 28.738 0.091 0.000 0.901 67 Q HN 0.492 nan 8.270 nan 0.000 0.429 68 E N 0.465 120.637 120.200 -0.046 0.000 2.106 68 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 68 E C 1.967 178.496 176.600 -0.119 0.000 0.984 68 E CA 1.441 57.805 56.400 -0.060 0.000 0.806 68 E CB -0.371 29.311 29.700 -0.029 0.000 0.750 68 E HN 0.519 nan 8.360 nan 0.000 0.458 69 M N -0.058 119.451 119.600 -0.150 0.000 2.080 69 M HA -0.144 4.335 4.480 -0.000 0.000 0.260 69 M C 1.887 177.998 176.300 -0.316 0.000 1.068 69 M CA 1.673 56.844 55.300 -0.214 0.000 1.109 69 M CB -0.131 32.338 32.600 -0.219 0.000 1.342 69 M HN 0.208 nan 8.290 nan 0.000 0.405 70 I N -1.007 119.327 120.570 -0.393 0.000 2.315 70 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 70 I C 2.572 178.543 176.117 -0.242 0.000 1.117 70 I CA 1.021 62.089 61.300 -0.387 0.000 1.404 70 I CB -0.626 37.127 38.000 -0.412 0.000 1.071 70 I HN 0.373 nan 8.210 nan 0.000 0.419 71 S N 0.261 115.874 115.700 -0.145 0.000 2.356 71 S HA -0.202 4.268 4.470 -0.000 0.000 0.223 71 S C 2.055 176.596 174.600 -0.099 0.000 1.032 71 S CA 1.398 59.556 58.200 -0.070 0.000 1.005 71 S CB -0.079 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 0.108 119.830 119.800 -0.130 0.000 2.050 72 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 72 Q C 2.174 178.079 176.000 -0.158 0.000 0.980 72 Q CA 0.937 56.670 55.803 -0.115 0.000 0.840 72 Q CB -0.418 28.264 28.738 -0.094 0.000 0.898 72 Q HN 0.413 nan 8.270 nan 0.000 0.424 73 L N 0.555 121.618 121.223 -0.267 0.000 2.079 73 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 73 L C 2.273 178.851 176.870 -0.486 0.000 1.081 73 L CA 1.788 56.410 54.840 -0.363 0.000 0.752 73 L CB -1.197 40.573 42.059 -0.482 0.000 0.896 73 L HN 0.362 nan 8.230 nan 0.000 0.433 74 H N -0.032 118.716 119.070 -0.535 0.000 2.387 74 H HA -0.147 4.408 4.556 -0.000 0.000 0.299 74 H C 2.288 177.458 175.328 -0.264 0.000 1.090 74 H CA 1.708 57.451 56.048 -0.508 0.000 1.332 74 H CB 0.121 29.637 29.762 -0.410 0.000 1.386 74 H HN 0.429 nan 8.280 nan 0.000 0.516 75 R N 0.365 120.824 120.500 -0.069 0.000 2.092 75 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 75 R C 1.816 178.091 176.300 -0.042 0.000 1.119 75 R CA 1.639 57.710 56.100 -0.049 0.000 0.970 75 R CB -0.441 29.832 30.300 -0.046 0.000 0.864 75 R HN 0.011 nan 8.270 nan 0.000 0.440 76 T N 1.327 115.849 114.554 -0.054 0.000 2.612 76 T HA -0.042 4.307 4.350 -0.000 0.000 0.259 76 T C 0.914 175.605 174.700 -0.014 0.000 1.065 76 T CA 1.238 63.322 62.100 -0.027 0.000 1.167 76 T CB -0.296 68.563 68.868 -0.015 0.000 0.863 76 T HN 0.351 nan 8.240 nan 0.000 0.407 77 C N 3.305 122.591 119.300 -0.023 0.000 2.648 77 C HA 0.204 4.664 4.460 -0.000 0.000 0.415 77 C C 1.931 176.939 174.990 0.031 0.000 1.366 77 C CA -0.801 58.227 59.018 0.016 0.000 1.756 77 C CB -0.275 27.491 27.740 0.045 0.000 2.549 77 C HN 0.555 nan 8.230 nan 0.000 0.597 78 K N 1.612 122.038 120.400 0.044 0.000 2.021 78 K HA -0.038 4.281 4.320 -0.000 0.000 0.205 78 K C 0.713 177.356 176.600 0.072 0.000 1.047 78 K CA 0.977 57.292 56.287 0.047 0.000 0.943 78 K CB 0.050 32.572 32.500 0.037 0.000 0.725 78 K HN 0.752 nan 8.250 nan 0.000 0.439 79 T N 0.472 115.076 114.554 0.083 0.000 2.909 79 T HA 0.278 4.628 4.350 -0.000 0.000 0.289 79 T C 0.818 175.608 174.700 0.150 0.000 1.005 79 T CA -0.102 62.057 62.100 0.099 0.000 1.084 79 T CB 1.718 70.634 68.868 0.080 0.000 0.975 79 T HN 0.278 nan 8.240 nan 0.000 0.509 80 A N 2.706 125.623 122.820 0.162 0.000 1.940 80 A HA 0.038 4.358 4.320 -0.000 0.000 0.219 80 A C 2.426 180.112 177.584 0.172 0.000 1.176 80 A CA 1.882 54.050 52.037 0.218 0.000 0.631 80 A CB -1.305 17.797 19.000 0.170 0.000 0.814 80 A HN 0.935 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 -0.260 3.700 3.960 -0.000 0.000 0.217 81 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 81 G C 1.158 176.108 174.900 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 0.061 120.524 120.400 0.106 0.000 2.144 82 D HA -0.105 4.535 4.640 -0.000 0.000 0.199 82 D C 2.015 178.415 176.300 0.168 0.000 0.984 82 D CA 0.574 54.638 54.000 0.106 0.000 0.834 82 D CB -0.289 40.568 40.800 0.095 0.000 0.955 82 D HN 0.285 nan 8.370 nan 0.000 0.465 83 F N 2.361 122.320 119.950 0.015 0.000 2.102 83 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 83 F C 2.007 177.815 175.800 0.013 0.000 1.105 83 F CA 1.289 59.278 58.000 -0.017 0.000 1.239 83 F CB -0.530 38.434 39.000 -0.060 0.000 0.991 83 F HN -0.097 nan 8.300 nan 0.000 0.474 84 E N -0.280 119.812 120.200 -0.181 0.000 2.051 84 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 84 E C 2.163 178.634 176.600 -0.216 0.000 0.991 84 E CA 2.193 58.451 56.400 -0.237 0.000 0.799 84 E CB -0.450 29.295 29.700 0.075 0.000 0.748 84 E HN 0.558 nan 8.360 nan 0.000 0.449 85 T N -0.197 114.280 114.554 -0.128 0.000 2.857 85 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 85 T C 1.872 176.553 174.700 -0.031 0.000 1.048 85 T CA 1.050 63.072 62.100 -0.129 0.000 1.139 85 T CB -0.055 68.771 68.868 -0.071 0.000 0.874 85 T HN -0.015 nan 8.240 nan 0.000 0.455 86 K N 0.292 120.731 120.400 0.065 0.000 2.062 86 K HA 0.036 4.356 4.320 -0.000 0.000 0.205 86 K C 2.247 179.009 176.600 0.270 0.000 1.051 86 K CA 0.907 57.292 56.287 0.163 0.000 0.941 86 K CB -0.296 32.327 32.500 0.205 0.000 0.719 86 K HN 0.264 nan 8.250 nan 0.000 0.440 87 L N 1.262 122.622 121.223 0.227 0.000 2.083 87 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 87 L C 2.199 179.245 176.870 0.294 0.000 1.083 87 L CA 2.264 57.265 54.840 0.268 0.000 0.752 87 L CB -0.884 41.303 42.059 0.213 0.000 0.899 87 L HN 0.273 nan 8.230 nan 0.000 0.433 88 S N -1.467 114.286 115.700 0.088 0.000 2.368 88 S HA -0.222 4.248 4.470 -0.000 0.000 0.225 88 S C 1.814 176.443 174.600 0.049 0.000 1.030 88 S CA 1.308 59.496 58.200 -0.019 0.000 0.999 88 S CB -0.825 62.243 63.200 -0.220 0.000 0.844 88 S HN 0.560 nan 8.310 nan 0.000 0.459 89 D N 0.159 120.605 120.400 0.077 0.000 2.149 89 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 89 D C 1.673 178.045 176.300 0.120 0.000 0.990 89 D CA 1.231 55.259 54.000 0.047 0.000 0.839 89 D CB -0.376 40.419 40.800 -0.007 0.000 0.948 89 D HN 0.524 nan 8.370 nan 0.000 0.460 90 Y N 1.161 121.524 120.300 0.105 0.000 2.165 90 Y HA -0.146 4.404 4.550 -0.000 0.000 0.286 90 Y C 2.621 178.633 175.900 0.186 0.000 1.155 90 Y CA 1.707 59.920 58.100 0.187 0.000 1.164 90 Y CB -0.477 38.164 38.460 0.303 0.000 0.978 90 Y HN -0.009 nan 8.280 nan 0.000 0.513 91 G N -2.232 106.703 108.800 0.225 0.000 2.408 91 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 91 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 91 G C 1.362 176.186 174.900 -0.127 0.000 1.150 91 G CA 1.014 45.953 45.100 -0.268 0.000 0.776 91 G HN 0.506 nan 8.290 nan 0.000 0.542 92 H N 0.534 119.525 119.070 -0.131 0.000 2.319 92 H HA -0.056 4.499 4.556 -0.000 0.000 0.299 92 H C 2.614 177.887 175.328 -0.092 0.000 1.092 92 H CA 1.462 57.426 56.048 -0.140 0.000 1.302 92 H CB 0.172 29.816 29.762 -0.198 0.000 1.373 92 H HN 0.194 nan 8.280 nan 0.000 0.497 93 N N 0.397 119.168 118.700 0.118 0.000 2.149 93 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 93 N C 1.976 177.520 175.510 0.058 0.000 1.019 93 N CA 1.258 54.345 53.050 0.062 0.000 0.857 93 N CB -0.123 38.361 38.487 -0.006 0.000 0.997 93 N HN 0.471 nan 8.380 nan 0.000 0.426 94 I N 0.415 121.013 120.570 0.048 0.000 2.252 94 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 94 I C 2.361 178.494 176.117 0.027 0.000 1.102 94 I CA 1.044 62.364 61.300 0.033 0.000 1.385 94 I CB -0.499 37.506 38.000 0.008 0.000 1.064 94 I HN 0.133 nan 8.210 nan 0.000 0.414 95 G N 1.225 110.024 108.800 -0.002 0.000 2.418 95 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 95 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 95 G C 1.669 176.618 174.900 0.083 0.000 1.158 95 G CA 0.622 45.750 45.100 0.047 0.000 0.771 95 G HN 0.322 nan 8.290 nan 0.000 0.545 96 I N 0.276 120.882 120.570 0.061 0.000 2.264 96 I HA -0.158 4.012 4.170 -0.000 0.000 0.248 96 I C 2.924 179.057 176.117 0.026 0.000 1.111 96 I CA 0.748 62.076 61.300 0.046 0.000 1.382 96 I CB -0.151 37.904 38.000 0.092 0.000 1.060 96 I HN 0.010 nan 8.210 nan 0.000 0.418 97 R N 0.773 121.303 120.500 0.051 0.000 2.105 97 R HA -0.106 4.234 4.340 -0.000 0.000 0.239 97 R C 2.236 178.584 176.300 0.080 0.000 1.135 97 R CA 1.256 57.389 56.100 0.054 0.000 0.967 97 R CB -0.857 29.477 30.300 0.056 0.000 0.861 97 R HN 0.428 nan 8.270 nan 0.000 0.442 98 L N 0.415 121.719 121.223 0.135 0.000 2.012 98 L HA -0.207 4.132 4.340 -0.000 0.000 0.210 98 L C 2.254 179.224 176.870 0.167 0.000 1.073 98 L CA 1.119 56.096 54.840 0.228 0.000 0.748 98 L CB -0.676 41.630 42.059 0.411 0.000 0.891 98 L HN 0.077 nan 8.230 nan 0.000 0.431 99 L N -0.267 120.953 121.223 -0.005 0.000 2.083 99 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 99 L C 2.475 179.323 176.870 -0.036 0.000 1.083 99 L CA 1.532 56.298 54.840 -0.124 0.000 0.752 99 L CB -0.822 41.028 42.059 -0.350 0.000 0.899 99 L HN 0.234 nan 8.230 nan 0.000 0.433 100 E N 0.083 120.275 120.200 -0.015 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 0.878 57.280 56.400 0.003 0.000 0.804 100 E CB -0.101 29.606 29.700 0.011 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 4.241 4.340 -0.000 0.000 0.210 101 L C 1.592 178.489 176.870 0.045 0.000 1.081 101 L CA 0.112 54.991 54.840 0.065 0.000 0.752 101 L CB -0.799 41.327 42.059 0.112 0.000 0.896 101 L HN 0.299 nan 8.230 nan 0.000 0.433 102 L N 1.728 122.973 121.223 0.036 0.000 2.742 102 L HA -0.153 4.187 4.340 -0.000 0.000 0.297 102 L C 0.158 177.035 176.870 0.011 0.000 1.238 102 L CA 0.649 55.500 54.840 0.017 0.000 0.895 102 L CB 0.116 42.175 42.059 0.001 0.000 1.166 102 L HN 0.353 nan 8.230 nan 0.000 0.494 166 I N 0.894 121.573 120.570 0.181 0.000 3.626 166 I HA 0.150 4.320 4.170 -0.000 0.000 0.345 166 I C 0.004 176.145 176.117 0.040 0.000 1.502 166 I CA 0.175 61.532 61.300 0.096 0.000 1.135 166 I CB 0.221 38.269 38.000 0.078 0.000 1.456 166 I HN -0.015 nan 8.210 nan 0.000 0.460 167 T N 2.863 117.424 114.554 0.012 0.000 3.826 167 T HA 0.040 4.390 4.350 -0.000 0.000 0.239 167 T C 1.089 175.734 174.700 -0.091 0.000 1.007 167 T CA -0.014 62.050 62.100 -0.060 0.000 1.171 167 T CB -0.449 68.327 68.868 -0.154 0.000 1.153 167 T HN 0.156 nan 8.240 nan 0.000 0.854 168 K N 3.675 124.047 120.400 -0.046 0.000 3.358 168 K HA 0.038 4.357 4.320 -0.000 0.000 0.297 168 K C 1.793 178.363 176.600 -0.050 0.000 1.064 168 K CA -0.125 56.136 56.287 -0.044 0.000 1.144 168 K CB -0.553 31.935 32.500 -0.020 0.000 1.289 168 K HN 0.767 nan 8.250 nan 0.000 0.372 169 M N -1.434 118.118 119.600 -0.079 0.000 2.699 169 M HA -0.134 4.346 4.480 -0.000 0.000 0.253 169 M C 0.703 176.985 176.300 -0.030 0.000 1.062 169 M CA 0.932 56.196 55.300 -0.060 0.000 1.050 169 M CB -0.775 31.765 32.600 -0.101 0.000 1.380 169 M HN -0.004 nan 8.290 nan 0.000 0.520 170 R N 2.680 123.159 120.500 -0.036 0.000 4.591 170 R HA -0.152 4.188 4.340 -0.000 0.000 0.174 170 R C 0.270 176.559 176.300 -0.018 0.000 0.321 170 R CA 0.959 57.043 56.100 -0.027 0.000 0.916 170 R CB -0.259 30.027 30.300 -0.025 0.000 0.952 170 R HN 0.604 nan 8.270 nan 0.000 0.264 171 R N 0.105 120.596 120.500 -0.013 0.000 4.044 171 R HA -0.331 4.009 4.340 -0.000 0.000 0.403 171 R C -0.071 176.223 176.300 -0.011 0.000 1.092 171 R CA 2.225 58.314 56.100 -0.019 0.000 1.605 171 R CB -1.215 29.062 30.300 -0.038 0.000 2.208 171 R HN 0.721 nan 8.270 nan 0.000 0.553 172 R N 2.776 123.273 120.500 -0.004 0.000 2.449 172 R HA 0.113 4.453 4.340 -0.000 0.000 0.296 172 R C -0.610 175.706 176.300 0.026 0.000 1.047 172 R CA -0.361 55.738 56.100 -0.002 0.000 1.018 172 R CB 0.303 30.599 30.300 -0.007 0.000 0.962 172 R HN -0.102 nan 8.270 nan 0.000 0.428 173 D N 3.641 124.057 120.400 0.027 0.000 2.525 173 D HA 0.038 4.678 4.640 -0.000 0.000 0.235 173 D C 0.078 176.419 176.300 0.069 0.000 1.137 173 D CA 0.621 54.663 54.000 0.070 0.000 0.868 173 D CB 0.644 41.466 40.800 0.038 0.000 1.180 173 D HN 0.403 nan 8.370 nan 0.000 0.465 174 L N 1.157 122.447 121.223 0.113 0.000 2.434 174 L HA 0.314 4.654 4.340 -0.000 0.000 0.260 174 L C 0.517 177.404 176.870 0.028 0.000 0.983 174 L CA -1.086 53.779 54.840 0.042 0.000 0.820 174 L CB 2.456 44.516 42.059 0.002 0.000 1.361 174 L HN 0.216 nan 8.230 nan 0.000 0.410 175 K N 1.065 121.461 120.400 -0.007 0.000 2.229 175 K HA 0.050 4.370 4.320 -0.000 0.000 0.250 175 K C 1.089 177.608 176.600 -0.136 0.000 1.016 175 K CA -0.176 56.093 56.287 -0.030 0.000 0.866 175 K CB 0.639 33.136 32.500 -0.006 0.000 1.028 175 K HN 0.592 nan 8.250 nan 0.000 0.514 176 I N 2.182 122.644 120.570 -0.181 0.000 2.142 176 I HA -0.240 3.929 4.170 -0.000 0.000 0.240 176 I C 1.888 177.866 176.117 -0.232 0.000 1.078 176 I CA 1.618 62.711 61.300 -0.345 0.000 1.343 176 I CB -0.455 37.265 38.000 -0.466 0.000 1.046 176 I HN 0.729 nan 8.210 nan 0.000 0.405 177 L N 0.706 121.874 121.223 -0.091 0.000 2.079 177 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 177 L C 2.116 178.993 176.870 0.011 0.000 1.081 177 L CA 1.756 56.607 54.840 0.018 0.000 0.752 177 L CB -0.600 41.506 42.059 0.079 0.000 0.896 177 L HN 0.242 nan 8.230 nan 0.000 0.433 178 D N -0.435 119.953 120.400 -0.020 0.000 2.123 178 D HA -0.220 4.420 4.640 -0.000 0.000 0.196 178 D C 1.951 178.256 176.300 0.009 0.000 0.992 178 D CA 1.109 55.107 54.000 -0.003 0.000 0.833 178 D CB 0.021 40.807 40.800 -0.023 0.000 0.954 178 D HN 0.178 nan 8.370 nan 0.000 0.455 179 I N -0.198 120.335 120.570 -0.061 0.000 2.233 179 I HA -0.148 4.022 4.170 -0.000 0.000 0.243 179 I C 1.768 177.949 176.117 0.107 0.000 1.093 179 I CA 0.906 62.199 61.300 -0.011 0.000 1.380 179 I CB -0.175 37.722 38.000 -0.171 0.000 1.067 179 I HN -0.035 nan 8.210 nan 0.000 0.413 180 L N 0.142 121.398 121.223 0.055 0.000 2.046 180 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 180 L C 2.561 179.507 176.870 0.126 0.000 1.077 180 L CA 1.870 56.781 54.840 0.119 0.000 0.747 180 L CB -0.939 41.203 42.059 0.138 0.000 0.896 180 L HN 0.374 nan 8.230 nan 0.000 0.432 181 Q N -1.910 117.944 119.800 0.089 0.000 2.123 181 Q HA -0.224 4.116 4.340 -0.000 0.000 0.199 181 Q C 2.227 178.108 176.000 -0.199 0.000 0.966 181 Q CA 1.504 57.291 55.803 -0.027 0.000 0.845 181 Q CB -0.139 28.605 28.738 0.010 0.000 0.907 181 Q HN 0.506 nan 8.270 nan 0.000 0.439 182 F N 0.464 120.308 119.950 -0.176 0.000 2.113 182 F HA -0.171 4.356 4.527 -0.000 0.000 0.297 182 F C 1.735 177.413 175.800 -0.204 0.000 1.103 182 F CA 1.213 59.092 58.000 -0.203 0.000 1.248 182 F CB -0.153 38.770 39.000 -0.127 0.000 0.999 182 F HN -0.017 nan 8.300 nan 0.000 0.475 183 I N 0.923 121.483 120.570 -0.016 0.000 2.163 183 I HA -0.360 3.810 4.170 -0.000 0.000 0.243 183 I C 2.841 178.896 176.117 -0.103 0.000 1.085 183 I CA 1.886 63.108 61.300 -0.130 0.000 1.347 183 I CB -0.906 37.097 38.000 0.005 0.000 1.044 183 I HN 0.426 nan 8.210 nan 0.000 0.408 184 H N 0.085 119.078 119.070 -0.129 0.000 2.333 184 H HA -0.054 4.502 4.556 -0.000 0.000 0.302 184 H C 2.151 177.297 175.328 -0.303 0.000 1.075 184 H CA 1.539 57.419 56.048 -0.279 0.000 1.348 184 H CB -0.607 28.946 29.762 -0.348 0.000 1.393 184 H HN 0.277 nan 8.280 nan 0.000 0.509 185 G N 0.456 108.778 108.800 -0.798 0.000 2.394 185 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.214 185 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.214 185 G C 1.657 176.349 174.900 -0.347 0.000 1.176 185 G CA 1.224 46.038 45.100 -0.478 0.000 0.786 185 G HN 0.487 nan 8.290 nan 0.000 0.533 186 T N 1.128 115.332 114.554 -0.583 0.000 2.770 186 T HA 0.021 4.371 4.350 -0.000 0.000 0.263 186 T C 2.416 176.908 174.700 -0.347 0.000 1.039 186 T CA 0.740 62.454 62.100 -0.644 0.000 1.142 186 T CB -0.167 67.908 68.868 -1.322 0.000 0.868 186 T HN 0.082 nan 8.240 nan 0.000 0.435 187 L N -0.902 120.130 121.223 -0.317 0.000 2.044 187 L HA -0.010 4.330 4.340 -0.000 0.000 0.205 187 L C 2.415 179.334 176.870 0.082 0.000 1.075 187 L CA 1.290 56.099 54.840 -0.052 0.000 0.747 187 L CB -0.341 41.634 42.059 -0.140 0.000 0.903 187 L HN 0.323 nan 8.230 nan 0.000 0.435 188 W N -0.542 120.681 121.300 -0.128 0.000 2.335 188 W HA -0.174 4.486 4.660 -0.000 0.000 0.311 188 W C 2.904 179.469 176.519 0.076 0.000 1.213 188 W CA 1.232 58.532 57.345 -0.077 0.000 1.274 188 W CB -1.098 28.162 29.460 -0.334 0.000 1.148 188 W HN -0.013 nan 8.180 nan 0.000 0.498 189 S N -1.062 114.778 115.700 0.233 0.000 2.383 189 S HA -0.249 4.221 4.470 -0.000 0.000 0.229 189 S C 1.598 176.332 174.600 0.223 0.000 1.030 189 S CA 1.485 59.807 58.200 0.203 0.000 1.002 189 S CB -0.709 62.572 63.200 0.134 0.000 0.829 189 S HN 0.321 nan 8.310 nan 0.000 0.467 190 Y N 1.942 122.275 120.300 0.054 0.000 2.220 190 Y HA 0.033 4.583 4.550 -0.000 0.000 0.291 190 Y C 1.536 177.465 175.900 0.048 0.000 1.129 190 Y CA 1.014 59.137 58.100 0.038 0.000 1.161 190 Y CB -0.504 37.959 38.460 0.006 0.000 0.997 190 Y HN 0.155 nan 8.280 nan 0.000 0.522 191 L N -1.814 119.350 121.223 -0.099 0.000 2.035 191 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 191 L C 2.136 178.954 176.870 -0.087 0.000 1.173 191 L CA 0.601 55.302 54.840 -0.232 0.000 0.852 191 L CB -1.147 40.856 42.059 -0.093 0.000 0.946 191 L HN -0.047 nan 8.230 nan 0.000 0.483 192 F N 0.365 120.212 119.950 -0.172 0.000 2.346 192 F HA -0.155 4.372 4.527 -0.000 0.000 0.301 192 F C 0.957 176.827 175.800 0.116 0.000 1.070 192 F CA 0.887 58.879 58.000 -0.013 0.000 1.407 192 F CB -1.286 37.777 39.000 0.106 0.000 1.072 192 F HN 0.334 nan 8.300 nan 0.000 0.543 193 N N -0.418 118.471 118.700 0.315 0.000 2.862 193 N HA -0.223 4.516 4.740 -0.000 0.000 0.248 193 N C -0.740 174.976 175.510 0.344 0.000 1.116 193 N CA 0.898 54.099 53.050 0.251 0.000 0.727 193 N CB -1.412 37.162 38.487 0.145 0.000 1.083 193 N HN 0.661 nan 8.380 nan 0.000 0.555 194 H N -2.168 117.037 119.070 0.226 0.000 3.235 194 H HA 0.318 4.874 4.556 -0.000 0.000 0.324 194 H C -0.654 174.785 175.328 0.185 0.000 1.059 194 H CA -0.583 55.580 56.048 0.190 0.000 1.497 194 H CB -0.234 29.648 29.762 0.201 0.000 1.986 194 H HN -0.116 nan 8.280 nan 0.000 0.444 195 V N 2.965 122.874 119.914 -0.009 0.000 2.742 195 V HA -0.148 3.971 4.120 -0.000 0.000 0.302 195 V C 1.581 177.464 176.094 -0.352 0.000 1.133 195 V CA 1.366 63.602 62.300 -0.106 0.000 1.284 195 V CB 0.012 31.809 31.823 -0.043 0.000 0.850 195 V HN 0.912 nan 8.190 nan 0.000 0.494 196 S N 2.963 118.395 115.700 -0.446 0.000 2.589 196 S HA -0.076 4.394 4.470 -0.000 0.000 0.256 196 S C 1.151 175.415 174.600 -0.559 0.000 1.383 196 S CA 0.508 58.201 58.200 -0.846 0.000 0.983 196 S CB 0.592 63.087 63.200 -1.175 0.000 0.908 196 S HN 1.004 nan 8.310 nan 0.000 0.572 197 D N 0.156 120.174 120.400 -0.637 0.000 2.165 197 D HA 0.036 4.675 4.640 -0.000 0.000 0.213 197 D C 0.097 176.122 176.300 -0.459 0.000 0.983 197 D CA 0.878 54.601 54.000 -0.461 0.000 0.881 197 D CB 0.030 40.560 40.800 -0.450 0.000 1.028 197 D HN 0.628 nan 8.370 nan 0.000 0.457 198 D N -0.952 119.114 120.400 -0.556 0.000 2.601 198 D HA 0.363 5.003 4.640 -0.000 0.000 0.230 198 D C -1.614 174.294 176.300 -0.653 0.000 1.106 198 D CA -0.740 52.947 54.000 -0.521 0.000 0.873 198 D CB 1.696 42.297 40.800 -0.332 0.000 1.515 198 D HN 0.023 nan 8.370 nan 0.000 0.468 199 L N 3.766 124.652 121.223 -0.562 0.000 2.401 199 L HA 0.529 4.869 4.340 -0.000 0.000 0.263 199 L C -1.772 175.000 176.870 -0.162 0.000 1.004 199 L CA -0.680 53.945 54.840 -0.357 0.000 0.881 199 L CB 1.216 43.145 42.059 -0.217 0.000 1.219 199 L HN 0.268 nan 8.230 nan 0.000 0.441 200 V N 5.157 124.982 119.914 -0.150 0.000 2.333 200 V HA 0.324 4.444 4.120 -0.000 0.000 0.274 200 V C 0.358 176.331 176.094 -0.201 0.000 1.028 200 V CA -0.688 61.523 62.300 -0.147 0.000 0.851 200 V CB 1.334 33.069 31.823 -0.147 0.000 1.000 200 V HN 0.686 nan 8.190 nan 0.000 0.456 201 K N 4.270 124.491 120.400 -0.299 0.000 2.349 201 K HA 0.232 4.552 4.320 -0.000 0.000 0.289 201 K C 0.670 177.010 176.600 -0.434 0.000 1.064 201 K CA 0.016 55.906 56.287 -0.662 0.000 0.947 201 K CB 0.577 32.748 32.500 -0.547 0.000 1.007 201 K HN 0.731 nan 8.250 nan 0.000 0.478 202 S N 2.622 118.076 115.700 -0.411 0.000 2.564 202 S HA -0.060 4.410 4.470 -0.000 0.000 0.263 202 S C 0.209 174.710 174.600 -0.164 0.000 1.378 202 S CA 0.216 58.297 58.200 -0.200 0.000 0.996 202 S CB 0.350 63.486 63.200 -0.106 0.000 0.881 202 S HN 0.683 nan 8.310 nan 0.000 0.555 203 S N 1.415 117.055 115.700 -0.100 0.000 2.941 203 S HA 0.316 4.786 4.470 -0.000 0.000 0.251 203 S C 0.162 174.734 174.600 -0.048 0.000 1.029 203 S CA -0.714 57.440 58.200 -0.077 0.000 1.062 203 S CB 0.297 63.454 63.200 -0.072 0.000 0.977 203 S HN 0.699 nan 8.310 nan 0.000 0.552 204 E N 1.134 121.312 120.200 -0.036 0.000 2.555 204 E HA 0.240 4.589 4.350 -0.000 0.000 0.209 204 E C 0.128 176.729 176.600 0.003 0.000 0.847 204 E CA 0.183 56.574 56.400 -0.016 0.000 1.438 204 E CB 1.051 30.742 29.700 -0.014 0.000 1.420 204 E HN 0.223 nan 8.360 nan 0.000 0.755 205 R N 1.850 122.359 120.500 0.014 0.000 2.548 205 R HA 0.102 4.441 4.340 -0.000 0.000 0.280 205 R C 0.014 176.354 176.300 0.066 0.000 1.061 205 R CA -0.236 55.889 56.100 0.043 0.000 0.915 205 R CB 1.408 31.744 30.300 0.060 0.000 1.210 205 R HN -0.021 nan 8.270 nan 0.000 0.442 206 D N 1.781 122.225 120.400 0.074 0.000 2.265 206 D HA -0.210 4.429 4.640 -0.000 0.000 0.208 206 D C 0.747 177.168 176.300 0.202 0.000 0.977 206 D CA 1.351 55.414 54.000 0.104 0.000 0.871 206 D CB 0.125 40.969 40.800 0.072 0.000 0.925 206 D HN 0.538 nan 8.370 nan 0.000 0.485 207 N N 0.433 119.265 118.700 0.219 0.000 2.415 207 N HA -0.085 4.655 4.740 -0.000 0.000 0.174 207 N C 0.413 176.212 175.510 0.482 0.000 1.048 207 N CA -0.046 53.179 53.050 0.291 0.000 0.895 207 N CB -0.289 38.336 38.487 0.230 0.000 1.036 207 N HN 0.200 nan 8.380 nan 0.000 0.449 208 E N -0.177 120.256 120.200 0.387 0.000 2.324 208 E HA 0.158 4.508 4.350 -0.000 0.000 0.271 208 E C -1.158 175.733 176.600 0.486 0.000 1.028 208 E CA -0.086 56.538 56.400 0.374 0.000 0.890 208 E CB 0.464 30.276 29.700 0.186 0.000 1.004 208 E HN 0.241 nan 8.360 nan 0.000 0.431 209 Y N 2.586 122.988 120.300 0.170 0.000 2.693 209 Y HA 0.540 5.090 4.550 -0.000 0.000 0.331 209 Y C 0.019 175.968 175.900 0.081 0.000 1.092 209 Y CA -1.425 56.753 58.100 0.130 0.000 1.131 209 Y CB 1.785 40.369 38.460 0.205 0.000 1.318 209 Y HN 0.309 nan 8.280 nan 0.000 0.510 210 M N 2.646 122.335 119.600 0.148 0.000 2.371 210 M HA 0.419 4.898 4.480 -0.000 0.000 0.287 210 M C -2.031 174.253 176.300 -0.028 0.000 1.149 210 M CA -0.807 54.521 55.300 0.046 0.000 0.929 210 M CB 2.827 35.406 32.600 -0.034 0.000 1.683 210 M HN 0.469 nan 8.290 nan 0.000 0.470 211 I N 3.153 123.675 120.570 -0.081 0.000 2.447 211 I HA 0.584 4.754 4.170 -0.000 0.000 0.287 211 I C -1.377 174.474 176.117 -0.443 0.000 1.023 211 I CA -0.771 60.387 61.300 -0.236 0.000 1.083 211 I CB 1.746 39.684 38.000 -0.104 0.000 1.245 211 I HN 0.535 nan 8.210 nan 0.000 0.434 212 V N 6.603 126.194 119.914 -0.539 0.000 2.427 212 V HA 0.556 4.676 4.120 -0.000 0.000 0.286 212 V C -0.504 175.161 176.094 -0.714 0.000 1.034 212 V CA -0.510 61.447 62.300 -0.573 0.000 0.893 212 V CB 1.428 32.998 31.823 -0.422 0.000 0.982 212 V HN 0.738 nan 8.190 nan 0.000 0.452 213 D N 2.763 122.753 120.400 -0.683 0.000 2.498 213 D HA 0.392 5.032 4.640 -0.000 0.000 0.247 213 D C 0.504 176.553 176.300 -0.418 0.000 1.070 213 D CA -0.517 53.141 54.000 -0.571 0.000 0.842 213 D CB 1.840 42.375 40.800 -0.440 0.000 1.361 213 D HN 0.352 nan 8.370 nan 0.000 0.484 214 N N 1.908 120.327 118.700 -0.469 0.000 2.182 214 N HA 0.031 4.771 4.740 -0.000 0.000 0.186 214 N C -0.195 174.834 175.510 -0.802 0.000 1.036 214 N CA 0.945 53.448 53.050 -0.913 0.000 0.850 214 N CB 0.018 37.554 38.487 -1.586 0.000 1.010 214 N HN 0.419 nan 8.380 nan 0.000 0.432 215 F N 0.892 120.865 119.950 0.038 0.000 2.902 215 F HA 0.409 4.936 4.527 -0.000 0.000 0.368 215 F C -2.586 173.271 175.800 0.095 0.000 1.202 215 F CA -2.830 55.190 58.000 0.033 0.000 1.109 215 F CB 1.082 40.061 39.000 -0.035 0.000 1.418 215 F HN -0.167 nan 8.300 nan 0.000 0.527 216 P HA -0.029 nan 4.420 nan 0.000 0.256 216 P C 0.740 178.252 177.300 0.352 0.000 1.189 216 P CA 0.392 63.790 63.100 0.498 0.000 0.808 216 P CB 0.808 32.798 31.700 0.483 0.000 0.793 217 T N 2.752 117.538 114.554 0.386 0.000 3.070 217 T HA -0.158 4.192 4.350 -0.000 0.000 0.270 217 T C 1.355 176.020 174.700 -0.059 0.000 1.175 217 T CA 0.936 63.102 62.100 0.110 0.000 1.073 217 T CB -0.235 68.718 68.868 0.143 0.000 0.840 217 T HN 0.243 nan 8.240 nan 0.000 0.576 218 L N 0.742 121.963 121.223 -0.004 0.000 2.639 218 L HA 0.234 4.574 4.340 -0.000 0.000 0.183 218 L C 1.843 178.660 176.870 -0.088 0.000 1.308 218 L CA 1.189 55.898 54.840 -0.219 0.000 0.875 218 L CB -0.921 40.928 42.059 -0.350 0.000 1.189 218 L HN -0.029 nan 8.230 nan 0.000 0.523 219 T N 1.392 116.011 114.554 0.107 0.000 3.989 219 T HA -0.098 4.251 4.350 -0.000 0.000 0.258 219 T C 1.204 175.990 174.700 0.144 0.000 1.089 219 T CA 0.631 62.895 62.100 0.273 0.000 0.968 219 T CB -0.882 68.172 68.868 0.310 0.000 1.114 219 T HN 0.548 nan 8.240 nan 0.000 0.622 220 Q N 0.712 120.485 119.800 -0.046 0.000 2.063 220 Q HA 0.046 4.386 4.340 -0.000 0.000 0.194 220 Q C 1.669 177.707 176.000 0.064 0.000 0.974 220 Q CA 0.501 56.274 55.803 -0.051 0.000 0.827 220 Q CB -0.773 27.864 28.738 -0.168 0.000 0.902 220 Q HN 0.541 nan 8.270 nan 0.000 0.462 221 F N 1.487 121.487 119.950 0.084 0.000 2.214 221 F HA -0.152 4.374 4.527 -0.000 0.000 0.302 221 F C 0.458 176.296 175.800 0.063 0.000 1.063 221 F CA -0.241 57.789 58.000 0.051 0.000 1.319 221 F CB -0.481 38.529 39.000 0.018 0.000 1.046 221 F HN 0.073 nan 8.300 nan 0.000 0.505 222 I N 1.527 122.242 120.570 0.242 0.000 2.587 222 I HA 0.069 4.239 4.170 -0.000 0.000 0.284 222 I C -2.248 173.956 176.117 0.145 0.000 1.134 222 I CA -1.941 59.462 61.300 0.172 0.000 1.410 222 I CB -0.701 37.392 38.000 0.155 0.000 1.392 222 I HN -0.338 nan 8.210 nan 0.000 0.545 223 P HA -0.025 nan 4.420 nan 0.000 0.258 223 P C 1.285 178.636 177.300 0.085 0.000 1.172 223 P CA 0.681 63.837 63.100 0.093 0.000 0.762 223 P CB 0.668 32.409 31.700 0.068 0.000 0.764 224 G N 4.477 113.327 108.800 0.084 0.000 3.129 224 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.333 224 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.333 224 G C 1.373 176.314 174.900 0.067 0.000 1.524 224 G CA 1.087 46.232 45.100 0.075 0.000 1.574 224 G HN 0.510 nan 8.290 nan 0.000 0.870 225 E N 0.731 120.966 120.200 0.058 0.000 2.015 225 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 225 E C 1.162 177.795 176.600 0.054 0.000 0.991 225 E CA 0.373 56.804 56.400 0.052 0.000 0.802 225 E CB -0.634 29.093 29.700 0.046 0.000 0.759 225 E HN 0.375 nan 8.360 nan 0.000 0.447 226 N N 1.754 120.494 118.700 0.068 0.000 2.328 226 N HA -0.085 4.654 4.740 -0.000 0.000 0.290 226 N C 0.824 176.368 175.510 0.057 0.000 1.355 226 N CA 0.040 53.138 53.050 0.080 0.000 1.009 226 N CB 0.347 38.911 38.487 0.128 0.000 1.426 226 N HN -0.088 nan 8.380 nan 0.000 0.488 227 V N 1.382 121.293 119.914 -0.005 0.000 2.453 227 V HA -0.209 3.910 4.120 -0.000 0.000 0.247 227 V C 1.920 177.899 176.094 -0.192 0.000 1.048 227 V CA 1.695 63.939 62.300 -0.094 0.000 1.049 227 V CB -0.540 31.179 31.823 -0.174 0.000 0.672 227 V HN 0.599 nan 8.190 nan 0.000 0.457 228 S N 0.057 115.645 115.700 -0.186 0.000 2.383 228 S HA -0.240 4.230 4.470 -0.000 0.000 0.229 228 S C 2.037 176.519 174.600 -0.195 0.000 1.030 228 S CA 1.704 59.730 58.200 -0.289 0.000 1.002 228 S CB -0.921 62.062 63.200 -0.361 0.000 0.829 228 S HN 0.674 nan 8.310 nan 0.000 0.467 229 C N 1.783 121.089 119.300 0.011 0.000 2.413 229 C HA -0.018 4.442 4.460 -0.000 0.000 0.277 229 C C 2.729 177.897 174.990 0.297 0.000 1.265 229 C CA 0.738 59.867 59.018 0.185 0.000 1.752 229 C CB -1.332 26.535 27.740 0.211 0.000 1.998 229 C HN 0.531 nan 8.230 nan 0.000 0.489 230 E N 0.162 120.470 120.200 0.179 0.000 2.118 230 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 230 E C 1.762 178.442 176.600 0.134 0.000 0.992 230 E CA 1.336 57.843 56.400 0.178 0.000 0.804 230 E CB -0.568 29.196 29.700 0.106 0.000 0.741 230 E HN 0.762 nan 8.360 nan 0.000 0.458 231 Y N -1.149 119.146 120.300 -0.008 0.000 2.207 231 Y HA -0.259 4.291 4.550 -0.000 0.000 0.287 231 Y C 2.023 177.893 175.900 -0.051 0.000 1.156 231 Y CA 0.708 58.751 58.100 -0.096 0.000 1.182 231 Y CB -0.176 38.197 38.460 -0.146 0.000 0.979 231 Y HN 0.182 nan 8.280 nan 0.000 0.521 232 F N 0.244 120.271 119.950 0.129 0.000 2.161 232 F HA -0.228 4.299 4.527 -0.000 0.000 0.300 232 F C 2.304 178.100 175.800 -0.007 0.000 1.089 232 F CA 1.455 59.509 58.000 0.090 0.000 1.282 232 F CB -0.729 38.403 39.000 0.220 0.000 1.010 232 F HN -0.094 nan 8.300 nan 0.000 0.485 233 V N 0.508 120.383 119.914 -0.065 0.000 2.427 233 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 233 V C 2.521 178.398 176.094 -0.361 0.000 1.051 233 V CA 1.815 63.991 62.300 -0.207 0.000 1.048 233 V CB -1.387 30.521 31.823 0.141 0.000 0.666 233 V HN 0.693 nan 8.190 nan 0.000 0.456 234 C N 1.710 120.752 119.300 -0.430 0.000 2.440 234 C HA 0.184 4.644 4.460 -0.000 0.000 0.278 234 C C 2.925 177.764 174.990 -0.253 0.000 1.295 234 C CA 0.641 59.392 59.018 -0.445 0.000 1.738 234 C CB -1.860 25.653 27.740 -0.377 0.000 1.987 234 C HN 0.622 nan 8.230 nan 0.000 0.492 235 G N 1.067 109.715 108.800 -0.254 0.000 2.442 235 G HA2 -0.120 3.839 3.960 -0.000 0.000 0.219 235 G HA3 -0.120 3.839 3.960 -0.000 0.000 0.219 235 G C 1.416 176.138 174.900 -0.297 0.000 1.141 235 G CA 1.266 46.215 45.100 -0.252 0.000 0.763 235 G HN 0.571 nan 8.290 nan 0.000 0.554 236 I N 0.777 121.125 120.570 -0.369 0.000 2.264 236 I HA -0.129 4.041 4.170 -0.000 0.000 0.248 236 I C 2.581 178.606 176.117 -0.153 0.000 1.111 236 I CA 0.776 61.901 61.300 -0.290 0.000 1.382 236 I CB -0.150 37.658 38.000 -0.321 0.000 1.060 236 I HN 0.157 nan 8.210 nan 0.000 0.418 237 I N 0.253 120.739 120.570 -0.140 0.000 2.179 237 I HA -0.321 3.849 4.170 -0.000 0.000 0.242 237 I C 2.588 178.695 176.117 -0.015 0.000 1.088 237 I CA 1.414 62.693 61.300 -0.034 0.000 1.357 237 I CB -0.409 37.602 38.000 0.018 0.000 1.051 237 I HN 0.202 nan 8.210 nan 0.000 0.409 238 K N 1.133 121.458 120.400 -0.125 0.000 2.057 238 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 238 K C 2.101 178.490 176.600 -0.352 0.000 1.049 238 K CA 1.724 57.919 56.287 -0.155 0.000 0.931 238 K CB -0.393 31.980 32.500 -0.210 0.000 0.714 238 K HN 0.376 nan 8.250 nan 0.000 0.440 239 G N 0.279 108.642 108.800 -0.729 0.000 2.408 239 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 239 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 239 G C 1.325 176.134 174.900 -0.153 0.000 1.150 239 G CA 0.470 44.968 45.100 -1.002 0.000 0.776 239 G HN 0.394 nan 8.290 nan 0.000 0.542 240 F N 1.048 120.922 119.950 -0.128 0.000 2.113 240 F HA 0.048 4.575 4.527 -0.000 0.000 0.297 240 F C 2.448 178.315 175.800 0.112 0.000 1.103 240 F CA 1.190 59.203 58.000 0.022 0.000 1.248 240 F CB -0.011 39.014 39.000 0.041 0.000 0.999 240 F HN 0.028 nan 8.300 nan 0.000 0.475 241 L N -1.379 120.095 121.223 0.418 0.000 2.109 241 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 241 L C 2.341 179.424 176.870 0.354 0.000 1.086 241 L CA 0.941 56.016 54.840 0.391 0.000 0.760 241 L CB -0.879 41.342 42.059 0.271 0.000 0.910 241 L HN 0.095 nan 8.230 nan 0.000 0.437 242 F N 0.941 120.938 119.950 0.080 0.000 2.095 242 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 242 F C 2.462 178.307 175.800 0.075 0.000 1.104 242 F CA 2.007 60.068 58.000 0.101 0.000 1.232 242 F CB -0.453 38.644 39.000 0.161 0.000 0.987 242 F HN 0.142 nan 8.300 nan 0.000 0.475 243 N N -0.011 118.829 118.700 0.234 0.000 2.216 243 N HA -0.112 4.628 4.740 -0.000 0.000 0.183 243 N C 1.809 177.326 175.510 0.011 0.000 1.017 243 N CA 1.049 54.145 53.050 0.076 0.000 0.861 243 N CB -0.283 38.193 38.487 -0.018 0.000 0.986 243 N HN 0.165 nan 8.380 nan 0.000 0.428 244 A N -0.409 122.435 122.820 0.041 0.000 2.042 244 A HA 0.019 4.339 4.320 -0.000 0.000 0.222 244 A C 1.698 179.383 177.584 0.169 0.000 1.167 244 A CA 1.800 53.955 52.037 0.198 0.000 0.649 244 A CB -0.980 18.285 19.000 0.442 0.000 0.809 244 A HN 0.612 nan 8.150 nan 0.000 0.457 245 G N -3.570 105.227 108.800 -0.005 0.000 2.154 245 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.186 245 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.186 245 G C -0.125 174.398 174.900 -0.628 0.000 1.000 245 G CA -0.021 44.840 45.100 -0.398 0.000 0.664 245 G HN 0.680 nan 8.290 nan 0.000 0.513 246 F N 1.335 121.293 119.950 0.013 0.000 2.809 246 F HA 0.408 4.935 4.527 -0.000 0.000 0.369 246 F C -2.000 173.827 175.800 0.045 0.000 1.225 246 F CA -3.161 54.879 58.000 0.068 0.000 1.201 246 F CB 1.315 40.421 39.000 0.176 0.000 1.527 246 F HN -0.117 nan 8.300 nan 0.000 0.565 247 P HA -0.048 nan 4.420 nan 0.000 0.261 247 P C 0.227 177.368 177.300 -0.266 0.000 1.165 247 P CA 0.301 63.022 63.100 -0.632 0.000 0.759 247 P CB 1.126 32.257 31.700 -0.948 0.000 0.772 248 C N 1.763 120.931 119.300 -0.219 0.000 2.522 248 C HA 0.962 5.422 4.460 -0.000 0.000 0.301 248 C C 1.228 176.200 174.990 -0.031 0.000 2.987 248 C CA 0.141 58.932 59.018 -0.379 0.000 1.903 248 C CB 0.371 27.825 27.740 -0.477 0.000 2.744 248 C HN 0.616 nan 8.230 nan 0.000 0.376 249 G N -0.465 108.306 108.800 -0.049 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 -0.414 174.501 174.900 0.023 0.000 0.794 249 G CA 0.272 45.400 45.100 0.047 0.000 0.751 249 G HN 1.207 nan 8.290 nan 0.000 0.334 250 V N 2.084 121.997 119.914 -0.001 0.000 2.703 250 V HA 0.293 4.413 4.120 -0.000 0.000 0.300 250 V C 0.851 177.003 176.094 0.096 0.000 1.063 250 V CA 1.194 63.523 62.300 0.049 0.000 1.240 250 V CB -0.520 31.310 31.823 0.012 0.000 0.845 250 V HN 0.716 nan 8.190 nan 0.000 0.476 251 T N 2.669 117.359 114.554 0.226 0.000 2.892 251 T HA 0.754 5.103 4.350 -0.000 0.000 0.311 251 T C -0.121 174.784 174.700 0.341 0.000 1.033 251 T CA 0.003 62.351 62.100 0.413 0.000 0.991 251 T CB 1.220 70.269 68.868 0.302 0.000 0.981 251 T HN 1.223 nan 8.240 nan 0.000 0.457 252 A N 3.466 126.458 122.820 0.287 0.000 2.406 252 A HA 0.579 4.899 4.320 -0.000 0.000 0.243 252 A C -0.037 177.389 177.584 -0.263 0.000 1.082 252 A CA -0.343 51.789 52.037 0.160 0.000 0.786 252 A CB 0.193 19.283 19.000 0.150 0.000 1.029 252 A HN 0.961 nan 8.150 nan 0.000 0.495 253 H N 0.071 119.189 119.070 0.080 0.000 3.026 253 H HA 0.271 4.827 4.556 -0.000 0.000 0.352 253 H C -0.816 174.508 175.328 -0.005 0.000 1.090 253 H CA -0.523 55.525 56.048 0.000 0.000 1.268 253 H CB 1.474 31.240 29.762 0.006 0.000 1.816 253 H HN 0.774 nan 8.280 nan 0.000 0.518 254 R N 4.393 124.956 120.500 0.104 0.000 3.956 254 R HA 0.246 4.586 4.340 -0.000 0.000 0.237 254 R C -0.548 175.784 176.300 0.053 0.000 1.552 254 R CA -0.221 55.917 56.100 0.063 0.000 1.529 254 R CB -0.140 30.192 30.300 0.053 0.000 1.376 254 R HN 0.527 nan 8.270 nan 0.000 0.733 255 M N 2.324 121.946 119.600 0.037 0.000 2.410 255 M HA 0.147 4.627 4.480 -0.000 0.000 0.255 255 M C -3.073 173.213 176.300 -0.023 0.000 0.936 255 M CA -1.156 54.148 55.300 0.006 0.000 0.828 255 M CB 1.153 33.761 32.600 0.013 0.000 2.029 255 M HN 0.114 nan 8.290 nan 0.000 0.537 256 P HA 0.156 nan 4.420 nan 0.000 0.263 256 P C -1.166 176.120 177.300 -0.023 0.000 1.175 256 P CA 0.564 63.641 63.100 -0.039 0.000 0.761 256 P CB 0.107 31.773 31.700 -0.056 0.000 0.794 257 Q N 1.400 121.194 119.800 -0.009 0.000 3.075 257 Q HA 0.360 4.700 4.340 -0.000 0.000 0.318 257 Q C 1.229 177.223 176.000 -0.010 0.000 0.907 257 Q CA -0.321 55.487 55.803 0.008 0.000 0.882 257 Q CB 0.849 29.596 28.738 0.014 0.000 1.386 257 Q HN 0.576 nan 8.270 nan 0.000 0.408 258 G N 0.626 109.422 108.800 -0.007 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 0.753 175.569 174.900 -0.140 0.000 1.437 258 G CA 0.475 45.547 45.100 -0.046 0.000 0.835 258 G HN 0.547 nan 8.290 nan 0.000 0.640 259 G N -0.464 108.130 108.800 -0.344 0.000 4.125 259 G HA2 0.485 4.445 3.960 -0.000 0.000 0.301 259 G HA3 0.485 4.445 3.960 -0.000 0.000 0.301 259 G C -0.385 173.893 174.900 -1.037 0.000 1.273 259 G CA -0.300 44.448 45.100 -0.585 0.000 1.095 259 G HN 0.527 nan 8.290 nan 0.000 0.582 260 H N -0.177 118.895 119.070 0.004 0.000 3.277 260 H HA 0.127 4.683 4.556 -0.000 0.000 0.329 260 H C 0.746 176.092 175.328 0.031 0.000 1.034 260 H CA -0.171 55.894 56.048 0.027 0.000 1.530 260 H CB 1.352 31.075 29.762 -0.064 0.000 1.837 260 H HN 0.173 nan 8.280 nan 0.000 0.493 261 S N 2.390 118.170 115.700 0.134 0.000 2.400 261 S HA -0.250 4.220 4.470 -0.000 0.000 0.234 261 S C 1.114 175.779 174.600 0.108 0.000 1.049 261 S CA 2.061 60.323 58.200 0.104 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 -0.675 119.210 119.800 0.142 0.000 2.214 262 Q HA 0.268 4.608 4.340 -0.000 0.000 0.229 262 Q C 0.196 176.232 176.000 0.060 0.000 0.835 262 Q CA -0.424 55.449 55.803 0.116 0.000 0.953 262 Q CB 0.395 29.228 28.738 0.158 0.000 1.131 262 Q HN 0.389 nan 8.270 nan 0.000 0.501 263 R N 2.944 123.451 120.500 0.013 0.000 2.526 263 R HA -0.041 4.299 4.340 -0.000 0.000 0.319 263 R C -0.406 175.846 176.300 -0.081 0.000 0.888 263 R CA 0.968 57.004 56.100 -0.108 0.000 1.127 263 R CB 0.106 30.328 30.300 -0.131 0.000 0.888 263 R HN 0.093 nan 8.270 nan 0.000 0.410 264 T N -0.152 114.328 114.554 -0.124 0.000 2.907 264 T HA 0.455 4.805 4.350 -0.000 0.000 0.292 264 T C -0.642 173.861 174.700 -0.329 0.000 1.043 264 T CA -0.914 61.119 62.100 -0.111 0.000 1.003 264 T CB 2.080 70.968 68.868 0.033 0.000 1.084 264 T HN 0.279 nan 8.240 nan 0.000 0.483 265 V N 3.372 123.142 119.914 -0.240 0.000 2.487 265 V HA 0.545 4.665 4.120 -0.000 0.000 0.298 265 V C -1.541 174.488 176.094 -0.109 0.000 1.028 265 V CA -1.120 60.981 62.300 -0.333 0.000 0.860 265 V CB 0.904 32.619 31.823 -0.180 0.000 0.991 265 V HN 0.945 nan 8.190 nan 0.000 0.427 266 Y N 6.146 126.471 120.300 0.042 0.000 2.336 266 Y HA 0.420 4.969 4.550 -0.000 0.000 0.335 266 Y C 0.379 176.343 175.900 0.108 0.000 1.046 266 Y CA -0.720 57.439 58.100 0.097 0.000 1.198 266 Y CB 1.454 39.982 38.460 0.113 0.000 1.182 266 Y HN 0.546 nan 8.280 nan 0.000 0.502 267 L N 6.266 127.677 121.223 0.313 0.000 2.334 267 L HA 0.326 4.665 4.340 -0.000 0.000 0.286 267 L C -0.310 176.673 176.870 0.189 0.000 1.108 267 L CA -0.195 54.785 54.840 0.233 0.000 0.875 267 L CB -0.112 42.106 42.059 0.265 0.000 1.246 267 L HN 0.714 nan 8.230 nan 0.000 0.439 268 I N 4.687 125.357 120.570 0.167 0.000 2.571 268 I HA 0.056 4.226 4.170 -0.000 0.000 0.282 268 I C 0.681 176.802 176.117 0.008 0.000 1.085 268 I CA -0.022 61.315 61.300 0.061 0.000 1.677 268 I CB -0.308 37.731 38.000 0.064 0.000 1.460 268 I HN 0.682 nan 8.210 nan 0.000 0.693 269 Q N 2.564 122.404 119.800 0.067 0.000 2.247 269 Q HA 0.094 4.434 4.340 -0.000 0.000 0.288 269 Q C -0.821 175.196 176.000 0.028 0.000 1.079 269 Q CA 0.247 56.120 55.803 0.117 0.000 0.932 269 Q CB 0.492 29.302 28.738 0.120 0.000 1.133 269 Q HN 0.334 nan 8.270 nan 0.000 0.377 270 F N 2.271 122.266 119.950 0.073 0.000 2.380 270 F HA 0.214 4.741 4.527 -0.000 0.000 0.319 270 F C 0.246 176.061 175.800 0.025 0.000 1.113 270 F CA -0.415 57.602 58.000 0.030 0.000 1.056 270 F CB 0.900 39.891 39.000 -0.015 0.000 1.289 270 F HN 0.532 nan 8.300 nan 0.000 0.515 271 D N -0.042 120.501 120.400 0.238 0.000 2.210 271 D HA 0.200 4.839 4.640 -0.000 0.000 0.249 271 D C 1.047 177.409 176.300 0.103 0.000 1.062 271 D CA -0.526 53.539 54.000 0.109 0.000 0.891 271 D CB 0.894 41.703 40.800 0.016 0.000 1.186 271 D HN 0.402 nan 8.370 nan 0.000 0.432 272 R N 1.238 121.779 120.500 0.070 0.000 2.185 272 R HA -0.247 4.093 4.340 -0.000 0.000 0.247 272 R C 1.147 177.464 176.300 0.029 0.000 1.159 272 R CA 1.435 57.565 56.100 0.050 0.000 0.988 272 R CB 0.091 30.414 30.300 0.038 0.000 0.871 272 R HN 0.419 nan 8.270 nan 0.000 0.458 273 Q N 0.051 119.861 119.800 0.018 0.000 2.096 273 Q HA -0.114 4.226 4.340 -0.000 0.000 0.204 273 Q C 2.238 178.237 176.000 -0.001 0.000 0.982 273 Q CA 1.672 57.472 55.803 -0.004 0.000 0.850 273 Q CB -0.235 28.486 28.738 -0.029 0.000 0.901 273 Q HN 0.329 nan 8.270 nan 0.000 0.422 274 V N 1.209 121.139 119.914 0.026 0.000 2.453 274 V HA -0.192 3.927 4.120 -0.000 0.000 0.247 274 V C 2.377 178.460 176.094 -0.019 0.000 1.048 274 V CA 1.153 63.471 62.300 0.030 0.000 1.049 274 V CB -0.751 31.116 31.823 0.073 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 -0.011 0.000 2.012 275 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 275 L C 2.278 179.151 176.870 0.005 0.000 1.073 275 L CA 2.106 56.941 54.840 -0.009 0.000 0.748 275 L CB -0.361 41.713 42.059 0.025 0.000 0.891 275 L HN 0.312 nan 8.230 nan 0.000 0.431 276 D N -0.401 120.005 120.400 0.009 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 0.008 0.000 0.976 276 D CA 1.046 55.052 54.000 0.010 0.000 0.831 276 D CB -0.070 40.734 40.800 0.006 0.000 0.974 276 D HN 0.275 nan 8.370 nan 0.000 0.469 277 R N 0.275 120.775 120.500 0.000 0.000 2.091 277 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 277 R C 2.101 178.410 176.300 0.015 0.000 1.136 277 R CA 1.192 57.291 56.100 -0.001 0.000 0.959 277 R CB -0.114 30.178 30.300 -0.013 0.000 0.856 277 R HN 0.144 nan 8.270 nan 0.000 0.437 278 E N 0.000 120.212 120.200 0.019 0.000 2.107 278 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 278 E C 1.951 178.584 176.600 0.054 0.000 0.982 278 E CA 1.418 57.835 56.400 0.028 0.000 0.809 278 E CB -0.341 29.356 29.700 -0.006 0.000 0.756 278 E HN 0.345 nan 8.360 nan 0.000 0.459 279 G N 0.752 109.580 108.800 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 1.500 176.452 174.900 0.088 0.000 1.141 279 G CA 0.927 46.067 45.100 0.068 0.000 0.763 279 G HN 0.279 nan 8.290 nan 0.000 0.554 280 L N -0.776 120.480 121.223 0.054 0.000 2.109 280 L HA 0.103 4.443 4.340 -0.000 0.000 0.207 280 L C 1.300 178.183 176.870 0.022 0.000 1.086 280 L CA 0.791 55.655 54.840 0.040 0.000 0.760 280 L CB -0.079 41.988 42.059 0.014 0.000 0.910 280 L HN 0.110 nan 8.230 nan 0.000 0.437 281 R N 0.319 120.825 120.500 0.010 0.000 2.564 281 R HA 0.226 4.566 4.340 -0.000 0.000 0.282 281 R C -0.397 175.877 176.300 -0.043 0.000 1.573 281 R CA -0.447 55.616 56.100 -0.062 0.000 1.588 281 R CB 0.399 30.664 30.300 -0.059 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 0.001 0.000 1.145 282 F HN 0.000 nan 8.300 nan 0.000 0.574