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 3c7l_1_A DATA FIRST_RESID 57 DATA SEQUENCE DVLGWRESFD LLLNSKNGVA AFHAFLKTEF SEENLEFWLA CEEFKKIRSA DATA SEQUENCE TKLASRAHHI FDEYIRSEAP KEVNIDHETR ELTKTNLQAA TTSCFDVAQG DATA SEQUENCE KTRTLMEKDS YPRFLKSPAY RDLA 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 57 D HA 0.000 nan 4.640 nan 0.000 0.175 57 D C 0.000 176.037 176.300 -0.439 0.000 2.045 57 D CA 0.000 53.945 54.000 -0.092 0.000 0.868 57 D CB 0.000 40.795 40.800 -0.007 0.000 0.688 58 V N 2.129 121.617 119.914 -0.710 0.000 2.594 58 V HA -0.059 4.062 4.120 0.001 0.000 0.253 58 V C 2.609 178.399 176.094 -0.507 0.000 1.069 58 V CA 1.709 63.284 62.300 -1.208 0.000 1.082 58 V CB -0.528 30.754 31.823 -0.901 0.000 0.680 58 V HN 0.375 nan 8.190 nan 0.000 0.469 59 L N 0.501 121.574 121.223 -0.250 0.000 2.056 59 L HA -0.057 4.283 4.340 0.001 0.000 0.207 59 L C 2.412 179.293 176.870 0.019 0.000 1.078 59 L CA 1.850 56.653 54.840 -0.063 0.000 0.749 59 L CB -0.793 41.234 42.059 -0.053 0.000 0.901 59 L HN 0.400 nan 8.230 nan 0.000 0.433 60 G N -0.536 108.279 108.800 0.025 0.000 2.450 60 G HA2 -0.292 3.669 3.960 0.001 0.000 0.220 60 G HA3 -0.292 3.669 3.960 0.001 0.000 0.220 60 G C 0.993 176.075 174.900 0.304 0.000 1.130 60 G CA 0.610 45.800 45.100 0.149 0.000 0.760 60 G HN 0.472 nan 8.290 nan 0.000 0.557 61 W N 1.486 122.859 121.300 0.122 0.000 2.350 61 W HA -0.044 4.617 4.660 0.001 0.000 0.289 61 W C 2.693 179.283 176.519 0.118 0.000 1.215 61 W CA 1.079 58.506 57.345 0.136 0.000 1.236 61 W CB -0.566 29.030 29.460 0.226 0.000 1.130 61 W HN 0.393 nan 8.180 nan 0.000 0.541 62 R N 0.101 120.739 120.500 0.230 0.000 2.312 62 R HA 0.143 4.484 4.340 0.001 0.000 0.205 62 R C 1.304 177.671 176.300 0.111 0.000 0.904 62 R CA 0.602 56.743 56.100 0.069 0.000 1.052 62 R CB -0.549 29.688 30.300 -0.104 0.000 1.014 62 R HN 0.173 nan 8.270 nan 0.000 0.503 63 E N 1.037 121.318 120.200 0.135 0.000 2.230 63 E HA 0.026 4.376 4.350 0.001 0.000 0.192 63 E C -0.070 176.606 176.600 0.127 0.000 0.987 63 E CA 0.543 57.005 56.400 0.103 0.000 0.841 63 E CB 0.450 30.200 29.700 0.082 0.000 0.783 63 E HN 0.161 nan 8.360 nan 0.000 0.481 64 S N -0.931 114.869 115.700 0.167 0.000 2.562 64 S HA 0.117 4.587 4.470 0.001 0.000 0.274 64 S C -0.312 174.349 174.600 0.101 0.000 1.160 64 S CA -0.746 57.532 58.200 0.131 0.000 0.933 64 S CB 0.625 63.872 63.200 0.078 0.000 1.100 64 S HN 0.120 nan 8.310 nan 0.000 0.468 65 F N 3.841 123.639 119.950 -0.253 0.000 2.216 65 F HA 0.011 4.538 4.527 0.001 0.000 0.300 65 F C 1.688 177.212 175.800 -0.461 0.000 1.085 65 F CA 1.759 59.355 58.000 -0.673 0.000 1.326 65 F CB -0.161 38.295 39.000 -0.906 0.000 1.027 65 F HN 0.728 nan 8.300 nan 0.000 0.497 66 D N 0.190 120.426 120.400 -0.273 0.000 2.178 66 D HA -0.157 4.483 4.640 0.001 0.000 0.202 66 D C 2.478 178.660 176.300 -0.196 0.000 0.974 66 D CA 1.174 55.009 54.000 -0.275 0.000 0.841 66 D CB -0.184 40.571 40.800 -0.076 0.000 0.953 66 D HN 0.341 nan 8.370 nan 0.000 0.478 67 L N 0.408 121.582 121.223 -0.081 0.000 2.109 67 L HA -0.122 4.218 4.340 0.001 0.000 0.207 67 L C 2.476 179.328 176.870 -0.030 0.000 1.086 67 L CA 0.275 55.126 54.840 0.018 0.000 0.760 67 L CB -0.264 41.875 42.059 0.134 0.000 0.910 67 L HN 0.056 nan 8.230 nan 0.000 0.437 68 L N 0.290 121.428 121.223 -0.141 0.000 2.046 68 L HA -0.190 4.151 4.340 0.001 0.000 0.208 68 L C 2.210 178.760 176.870 -0.533 0.000 1.077 68 L CA 1.774 56.358 54.840 -0.427 0.000 0.747 68 L CB -0.431 41.423 42.059 -0.342 0.000 0.896 68 L HN 0.119 nan 8.230 nan 0.000 0.432 69 L N -0.419 120.448 121.223 -0.593 0.000 2.549 69 L HA -0.128 4.212 4.340 0.001 0.000 0.229 69 L C 1.855 178.574 176.870 -0.252 0.000 1.158 69 L CA 1.140 55.641 54.840 -0.564 0.000 0.842 69 L CB -0.690 40.770 42.059 -0.999 0.000 0.952 69 L HN 0.518 nan 8.230 nan 0.000 0.452 70 N N -0.931 117.665 118.700 -0.173 0.000 2.205 70 N HA -0.018 4.722 4.740 0.001 0.000 0.201 70 N C 0.348 175.840 175.510 -0.029 0.000 1.128 70 N CA -0.186 52.833 53.050 -0.053 0.000 0.867 70 N CB 0.635 39.117 38.487 -0.008 0.000 0.996 70 N HN 0.059 nan 8.380 nan 0.000 0.503 71 S N 0.592 116.238 115.700 -0.090 0.000 2.462 71 S HA 0.163 4.634 4.470 0.001 0.000 0.294 71 S C 1.039 175.606 174.600 -0.056 0.000 1.144 71 S CA -0.689 57.503 58.200 -0.012 0.000 1.088 71 S CB 1.812 65.027 63.200 0.025 0.000 1.009 71 S HN 0.306 nan 8.310 nan 0.000 0.484 72 K N 4.118 124.536 120.400 0.031 0.000 2.002 72 K HA -0.118 4.202 4.320 0.001 0.000 0.209 72 K C 1.226 177.838 176.600 0.020 0.000 1.048 72 K CA 1.712 58.011 56.287 0.021 0.000 0.930 72 K CB -0.281 32.250 32.500 0.051 0.000 0.714 72 K HN 0.624 nan 8.250 nan 0.000 0.438 73 N N 0.244 119.010 118.700 0.111 0.000 2.216 73 N HA -0.081 4.659 4.740 0.001 0.000 0.183 73 N C 1.843 177.336 175.510 -0.029 0.000 1.017 73 N CA 1.293 54.444 53.050 0.169 0.000 0.861 73 N CB -0.554 38.164 38.487 0.384 0.000 0.986 73 N HN 0.428 nan 8.380 nan 0.000 0.428 74 G N 1.046 109.558 108.800 -0.480 0.000 2.433 74 G HA2 -0.181 3.780 3.960 0.001 0.000 0.216 74 G HA3 -0.181 3.780 3.960 0.001 0.000 0.216 74 G C 1.719 176.274 174.900 -0.576 0.000 1.186 74 G CA 0.803 45.087 45.100 -1.361 0.000 0.779 74 G HN 0.178 nan 8.290 nan 0.000 0.543 75 V N 1.639 121.341 119.914 -0.352 0.000 2.343 75 V HA -0.148 3.972 4.120 0.001 0.000 0.247 75 V C 3.345 179.408 176.094 -0.051 0.000 1.051 75 V CA 2.084 64.287 62.300 -0.162 0.000 1.036 75 V CB -0.904 30.850 31.823 -0.115 0.000 0.654 75 V HN 0.489 nan 8.190 nan 0.000 0.451 76 A N -0.051 122.746 122.820 -0.038 0.000 1.902 76 A HA -0.134 4.186 4.320 0.001 0.000 0.217 76 A C 2.423 180.058 177.584 0.085 0.000 1.181 76 A CA 2.212 54.264 52.037 0.026 0.000 0.623 76 A CB -0.802 18.220 19.000 0.036 0.000 0.818 76 A HN 0.576 nan 8.150 nan 0.000 0.443 77 A N -1.404 121.472 122.820 0.094 0.000 1.898 77 A HA -0.009 4.311 4.320 0.001 0.000 0.216 77 A C 2.038 179.687 177.584 0.107 0.000 1.181 77 A CA 1.631 53.799 52.037 0.218 0.000 0.620 77 A CB -0.688 18.576 19.000 0.439 0.000 0.819 77 A HN 0.609 nan 8.150 nan 0.000 0.442 78 F N 0.159 119.841 119.950 -0.446 0.000 2.186 78 F HA -0.127 4.401 4.527 0.001 0.000 0.299 78 F C 2.261 177.953 175.800 -0.180 0.000 1.090 78 F CA 1.707 59.284 58.000 -0.704 0.000 1.307 78 F CB -0.595 37.930 39.000 -0.791 0.000 1.019 78 F HN 0.519 nan 8.300 nan 0.000 0.489 79 H N 0.008 118.961 119.070 -0.194 0.000 2.353 79 H HA -0.112 4.444 4.556 0.001 0.000 0.300 79 H C 2.125 177.362 175.328 -0.152 0.000 1.090 79 H CA 1.576 57.499 56.048 -0.208 0.000 1.327 79 H CB -0.216 29.483 29.762 -0.104 0.000 1.383 79 H HN 0.308 nan 8.280 nan 0.000 0.508 80 A N 0.618 123.467 122.820 0.048 0.000 1.933 80 A HA -0.174 4.147 4.320 0.001 0.000 0.218 80 A C 2.366 179.945 177.584 -0.009 0.000 1.175 80 A CA 1.272 53.330 52.037 0.036 0.000 0.628 80 A CB -1.173 17.902 19.000 0.125 0.000 0.814 80 A HN 0.498 nan 8.150 nan 0.000 0.444 81 F N 0.694 120.598 119.950 -0.076 0.000 2.102 81 F HA -0.142 4.385 4.527 0.001 0.000 0.298 81 F C 1.907 177.603 175.800 -0.174 0.000 1.105 81 F CA 1.742 59.731 58.000 -0.018 0.000 1.239 81 F CB -0.253 38.858 39.000 0.186 0.000 0.991 81 F HN 0.139 nan 8.300 nan 0.000 0.474 82 L N 0.139 121.163 121.223 -0.331 0.000 2.083 82 L HA -0.225 4.115 4.340 0.001 0.000 0.209 82 L C 2.540 179.142 176.870 -0.447 0.000 1.083 82 L CA 1.690 56.253 54.840 -0.460 0.000 0.752 82 L CB -0.797 40.906 42.059 -0.594 0.000 0.899 82 L HN 0.124 nan 8.230 nan 0.000 0.433 83 K N 0.198 120.316 120.400 -0.468 0.000 2.097 83 K HA -0.190 4.130 4.320 0.001 0.000 0.206 83 K C 2.074 178.346 176.600 -0.546 0.000 1.049 83 K CA 1.863 57.870 56.287 -0.467 0.000 0.933 83 K CB -0.054 32.223 32.500 -0.372 0.000 0.717 83 K HN 0.420 nan 8.250 nan 0.000 0.442 84 T N -1.089 113.200 114.554 -0.442 0.000 3.007 84 T HA -0.110 4.240 4.350 0.001 0.000 0.270 84 T C 0.991 175.446 174.700 -0.408 0.000 1.107 84 T CA 1.196 63.045 62.100 -0.417 0.000 1.118 84 T CB -0.185 68.514 68.868 -0.282 0.000 0.889 84 T HN 0.536 nan 8.240 nan 0.000 0.506 85 E N -0.009 119.964 120.200 -0.378 0.000 2.685 85 E HA 0.319 4.670 4.350 0.001 0.000 0.208 85 E C -0.585 176.049 176.600 0.057 0.000 0.996 85 E CA -1.041 55.284 56.400 -0.125 0.000 1.054 85 E CB -0.588 29.003 29.700 -0.181 0.000 1.075 85 E HN 0.344 nan 8.360 nan 0.000 0.460 86 F N 1.871 121.733 119.950 -0.147 0.000 3.004 86 F HA -0.258 4.269 4.527 0.001 0.000 0.264 86 F C 0.681 176.415 175.800 -0.110 0.000 0.979 86 F CA 1.117 59.048 58.000 -0.116 0.000 0.896 86 F CB -2.170 36.781 39.000 -0.082 0.000 0.813 86 F HN 0.361 nan 8.300 nan 0.000 0.804 87 S N -1.765 113.897 115.700 -0.062 0.000 3.009 87 S HA 0.108 4.578 4.470 0.001 0.000 0.254 87 S C 1.367 175.892 174.600 -0.125 0.000 1.004 87 S CA 0.009 58.176 58.200 -0.055 0.000 1.119 87 S CB 0.231 63.406 63.200 -0.043 0.000 1.075 87 S HN 0.513 nan 8.310 nan 0.000 0.618 88 E N 2.994 123.066 120.200 -0.213 0.000 2.333 88 E HA -0.242 4.108 4.350 0.001 0.000 0.198 88 E C 1.506 178.063 176.600 -0.073 0.000 1.007 88 E CA 1.384 57.600 56.400 -0.307 0.000 0.845 88 E CB -0.423 28.915 29.700 -0.603 0.000 0.766 88 E HN 0.863 nan 8.360 nan 0.000 0.507 89 E N 1.488 121.704 120.200 0.025 0.000 2.204 89 E HA -0.206 4.144 4.350 0.001 0.000 0.195 89 E C 1.296 177.996 176.600 0.166 0.000 0.990 89 E CA 0.902 57.400 56.400 0.163 0.000 0.821 89 E CB -0.483 29.313 29.700 0.160 0.000 0.750 89 E HN 0.209 nan 8.360 nan 0.000 0.477 90 N N 1.071 119.833 118.700 0.104 0.000 2.120 90 N HA -0.126 4.614 4.740 0.001 0.000 0.188 90 N C 1.972 177.595 175.510 0.188 0.000 1.024 90 N CA 1.099 54.244 53.050 0.158 0.000 0.852 90 N CB -0.418 38.142 38.487 0.120 0.000 1.003 90 N HN 0.216 nan 8.380 nan 0.000 0.424 91 L N 1.810 123.098 121.223 0.108 0.000 2.109 91 L HA -0.023 4.318 4.340 0.001 0.000 0.207 91 L C 1.826 178.789 176.870 0.154 0.000 1.086 91 L CA 1.582 56.497 54.840 0.125 0.000 0.760 91 L CB -0.526 41.560 42.059 0.044 0.000 0.910 91 L HN 0.100 nan 8.230 nan 0.000 0.437 92 E N -1.108 119.184 120.200 0.154 0.000 2.110 92 E HA -0.254 4.096 4.350 0.001 0.000 0.193 92 E C 2.003 178.543 176.600 -0.099 0.000 0.988 92 E CA 1.452 57.935 56.400 0.139 0.000 0.804 92 E CB -0.347 29.533 29.700 0.299 0.000 0.745 92 E HN 0.527 nan 8.360 nan 0.000 0.458 93 F N 0.206 119.876 119.950 -0.466 0.000 2.113 93 F HA -0.163 4.365 4.527 0.001 0.000 0.297 93 F C 1.972 177.537 175.800 -0.391 0.000 1.103 93 F CA 1.313 58.771 58.000 -0.904 0.000 1.248 93 F CB -0.563 38.002 39.000 -0.724 0.000 0.999 93 F HN 0.065 nan 8.300 nan 0.000 0.475 94 W N 1.132 122.136 121.300 -0.494 0.000 2.335 94 W HA -0.219 4.442 4.660 0.001 0.000 0.311 94 W C 2.100 178.383 176.519 -0.393 0.000 1.213 94 W CA 2.545 59.600 57.345 -0.484 0.000 1.274 94 W CB -0.478 28.851 29.460 -0.217 0.000 1.148 94 W HN 0.050 nan 8.180 nan 0.000 0.498 95 L N 0.321 121.585 121.223 0.068 0.000 2.131 95 L HA -0.191 4.150 4.340 0.001 0.000 0.210 95 L C 2.655 179.409 176.870 -0.193 0.000 1.092 95 L CA 1.286 56.121 54.840 -0.008 0.000 0.759 95 L CB -1.294 40.821 42.059 0.093 0.000 0.903 95 L HN 0.108 nan 8.230 nan 0.000 0.435 96 A N -1.038 121.630 122.820 -0.254 0.000 1.969 96 A HA -0.190 4.130 4.320 0.001 0.000 0.218 96 A C 2.372 179.778 177.584 -0.296 0.000 1.169 96 A CA 1.592 53.500 52.037 -0.215 0.000 0.635 96 A CB -0.997 17.877 19.000 -0.210 0.000 0.810 96 A HN 0.526 nan 8.150 nan 0.000 0.445 97 C N -0.560 118.406 119.300 -0.557 0.000 2.440 97 C HA -0.029 4.432 4.460 0.001 0.000 0.278 97 C C 2.638 177.440 174.990 -0.313 0.000 1.295 97 C CA 0.935 59.654 59.018 -0.499 0.000 1.738 97 C CB -0.894 26.376 27.740 -0.783 0.000 1.987 97 C HN 0.578 nan 8.230 nan 0.000 0.492 98 E N 1.224 121.134 120.200 -0.482 0.000 2.110 98 E HA -0.185 4.165 4.350 0.001 0.000 0.193 98 E C 2.093 178.581 176.600 -0.188 0.000 0.988 98 E CA 1.553 57.711 56.400 -0.404 0.000 0.804 98 E CB -0.526 28.863 29.700 -0.517 0.000 0.745 98 E HN 0.862 nan 8.360 nan 0.000 0.458 99 E N -0.120 120.008 120.200 -0.119 0.000 2.158 99 E HA -0.133 4.218 4.350 0.001 0.000 0.191 99 E C 2.068 178.673 176.600 0.009 0.000 0.982 99 E CA 0.418 56.791 56.400 -0.045 0.000 0.823 99 E CB -0.598 29.094 29.700 -0.014 0.000 0.766 99 E HN 0.167 nan 8.360 nan 0.000 0.468 100 F N 2.602 122.492 119.950 -0.099 0.000 2.126 100 F HA -0.059 4.468 4.527 0.001 0.000 0.299 100 F C 1.797 177.579 175.800 -0.030 0.000 1.096 100 F CA 1.478 59.456 58.000 -0.036 0.000 1.255 100 F CB 0.028 39.023 39.000 -0.008 0.000 0.997 100 F HN -0.199 nan 8.300 nan 0.000 0.479 101 K N 0.227 120.526 120.400 -0.169 0.000 2.504 101 K HA -0.153 4.167 4.320 0.001 0.000 0.195 101 K C 1.863 178.323 176.600 -0.233 0.000 1.036 101 K CA 0.759 56.886 56.287 -0.266 0.000 0.984 101 K CB -0.130 32.300 32.500 -0.117 0.000 0.788 101 K HN 0.315 nan 8.250 nan 0.000 0.488 102 K N 1.212 121.501 120.400 -0.186 0.000 2.400 102 K HA 0.079 4.400 4.320 0.001 0.000 0.194 102 K C 0.267 176.779 176.600 -0.147 0.000 1.033 102 K CA 0.025 56.230 56.287 -0.136 0.000 1.021 102 K CB 0.323 32.768 32.500 -0.092 0.000 0.808 102 K HN 0.000 nan 8.250 nan 0.000 0.505 103 I N 2.018 122.462 120.570 -0.210 0.000 2.556 103 I HA 0.008 4.178 4.170 0.001 0.000 0.284 103 I C 1.164 177.171 176.117 -0.183 0.000 1.114 103 I CA 0.004 61.195 61.300 -0.182 0.000 1.418 103 I CB 1.053 38.930 38.000 -0.205 0.000 1.394 103 I HN 0.158 nan 8.210 nan 0.000 0.552 104 R N 2.629 123.059 120.500 -0.116 0.000 2.142 104 R HA 0.060 4.400 4.340 0.001 0.000 0.204 104 R C 0.961 177.215 176.300 -0.078 0.000 1.059 104 R CA 0.131 56.173 56.100 -0.097 0.000 1.055 104 R CB 0.076 30.334 30.300 -0.070 0.000 0.976 104 R HN 0.650 nan 8.270 nan 0.000 0.483 105 S N 0.656 116.321 115.700 -0.058 0.000 2.546 105 S HA 0.059 4.530 4.470 0.001 0.000 0.290 105 S C 1.249 175.827 174.600 -0.037 0.000 1.290 105 S CA 0.011 58.188 58.200 -0.038 0.000 1.069 105 S CB 1.238 64.424 63.200 -0.023 0.000 0.846 105 S HN 0.371 nan 8.310 nan 0.000 0.495 106 A N 4.499 127.303 122.820 -0.027 0.000 1.933 106 A HA -0.060 4.261 4.320 0.001 0.000 0.218 106 A C 2.337 179.920 177.584 -0.001 0.000 1.175 106 A CA 2.081 54.106 52.037 -0.020 0.000 0.628 106 A CB -1.584 17.407 19.000 -0.016 0.000 0.814 106 A HN 1.042 nan 8.150 nan 0.000 0.444 107 T N -1.587 112.970 114.554 0.006 0.000 2.777 107 T HA -0.142 4.208 4.350 0.001 0.000 0.266 107 T C 1.898 176.619 174.700 0.036 0.000 1.040 107 T CA 1.547 63.660 62.100 0.023 0.000 1.141 107 T CB -0.256 68.625 68.868 0.021 0.000 0.868 107 T HN 0.510 nan 8.240 nan 0.000 0.444 108 K N 0.794 121.211 120.400 0.028 0.000 2.097 108 K HA 0.085 4.406 4.320 0.001 0.000 0.205 108 K C 2.378 179.029 176.600 0.085 0.000 1.050 108 K CA 0.746 57.061 56.287 0.047 0.000 0.938 108 K CB -0.350 32.164 32.500 0.023 0.000 0.718 108 K HN 0.347 nan 8.250 nan 0.000 0.442 109 L N 0.557 121.810 121.223 0.050 0.000 2.012 109 L HA -0.207 4.134 4.340 0.001 0.000 0.210 109 L C 2.613 179.608 176.870 0.208 0.000 1.073 109 L CA 1.406 56.313 54.840 0.112 0.000 0.748 109 L CB -0.547 41.498 42.059 -0.023 0.000 0.891 109 L HN 0.290 nan 8.230 nan 0.000 0.431 110 A N -0.980 121.877 122.820 0.062 0.000 1.865 110 A HA -0.272 4.049 4.320 0.001 0.000 0.217 110 A C 2.532 180.071 177.584 -0.075 0.000 1.191 110 A CA 2.251 54.248 52.037 -0.065 0.000 0.623 110 A CB -0.890 18.094 19.000 -0.027 0.000 0.826 110 A HN 0.400 nan 8.150 nan 0.000 0.444 111 S N -0.746 115.006 115.700 0.086 0.000 2.348 111 S HA -0.233 4.238 4.470 0.001 0.000 0.221 111 S C 2.264 176.990 174.600 0.210 0.000 1.033 111 S CA 1.916 60.215 58.200 0.165 0.000 1.010 111 S CB -0.360 62.918 63.200 0.130 0.000 0.891 111 S HN 0.557 nan 8.310 nan 0.000 0.442 112 R N 1.439 122.078 120.500 0.232 0.000 2.081 112 R HA 0.118 4.458 4.340 0.001 0.000 0.235 112 R C 2.254 178.715 176.300 0.268 0.000 1.131 112 R CA 1.896 58.178 56.100 0.303 0.000 0.960 112 R CB -1.233 29.305 30.300 0.397 0.000 0.856 112 R HN 0.413 nan 8.270 nan 0.000 0.436 113 A N -0.435 122.520 122.820 0.225 0.000 1.908 113 A HA -0.205 4.115 4.320 0.001 0.000 0.218 113 A C 1.998 179.734 177.584 0.252 0.000 1.181 113 A CA 1.908 54.007 52.037 0.103 0.000 0.627 113 A CB -0.894 18.099 19.000 -0.013 0.000 0.818 113 A HN 0.681 nan 8.150 nan 0.000 0.445 114 H N -2.889 116.315 119.070 0.223 0.000 2.389 114 H HA -0.129 4.428 4.556 0.001 0.000 0.299 114 H C 2.180 177.662 175.328 0.257 0.000 1.081 114 H CA 1.381 57.557 56.048 0.213 0.000 1.345 114 H CB -0.050 29.799 29.762 0.145 0.000 1.393 114 H HN 0.801 nan 8.280 nan 0.000 0.520 115 H N 0.617 119.851 119.070 0.272 0.000 2.357 115 H HA -0.061 4.496 4.556 0.001 0.000 0.301 115 H C 2.079 177.503 175.328 0.160 0.000 1.082 115 H CA 1.510 57.663 56.048 0.175 0.000 1.342 115 H CB -0.237 29.603 29.762 0.131 0.000 1.389 115 H HN 0.264 nan 8.280 nan 0.000 0.511 116 I N -0.560 120.024 120.570 0.023 0.000 2.226 116 I HA -0.238 3.932 4.170 0.001 0.000 0.245 116 I C 2.037 178.194 176.117 0.068 0.000 1.100 116 I CA 1.296 62.572 61.300 -0.040 0.000 1.374 116 I CB -0.368 37.430 38.000 -0.337 0.000 1.057 116 I HN 0.249 nan 8.210 nan 0.000 0.413 117 F N 2.090 122.108 119.950 0.112 0.000 2.102 117 F HA -0.263 4.265 4.527 0.001 0.000 0.298 117 F C 2.126 177.948 175.800 0.037 0.000 1.105 117 F CA 1.844 59.948 58.000 0.173 0.000 1.239 117 F CB -0.243 38.910 39.000 0.255 0.000 0.991 117 F HN 0.074 nan 8.300 nan 0.000 0.474 118 D N -0.104 120.376 120.400 0.133 0.000 2.178 118 D HA -0.171 4.469 4.640 0.001 0.000 0.202 118 D C 2.078 178.257 176.300 -0.201 0.000 0.974 118 D CA 1.366 55.356 54.000 -0.017 0.000 0.841 118 D CB -0.304 40.546 40.800 0.084 0.000 0.953 118 D HN 0.561 nan 8.370 nan 0.000 0.478 119 E N -1.079 118.920 120.200 -0.335 0.000 2.122 119 E HA -0.096 4.254 4.350 0.001 0.000 0.190 119 E C 1.047 177.255 176.600 -0.653 0.000 0.977 119 E CA 0.652 56.711 56.400 -0.568 0.000 0.820 119 E CB 0.167 29.313 29.700 -0.923 0.000 0.770 119 E HN 0.311 nan 8.360 nan 0.000 0.462 120 Y N -1.153 118.964 120.300 -0.306 0.000 2.526 120 Y HA 0.216 4.766 4.550 0.001 0.000 0.265 120 Y C 1.746 177.345 175.900 -0.502 0.000 1.092 120 Y CA -0.447 57.422 58.100 -0.386 0.000 1.277 120 Y CB 0.631 38.810 38.460 -0.468 0.000 1.228 120 Y HN 0.058 nan 8.280 nan 0.000 0.507 121 I N 0.715 121.049 120.570 -0.394 0.000 2.685 121 I HA 0.028 4.199 4.170 0.001 0.000 0.251 121 I C 1.057 176.824 176.117 -0.583 0.000 1.102 121 I CA 0.435 61.431 61.300 -0.506 0.000 1.442 121 I CB -0.801 36.913 38.000 -0.477 0.000 1.194 121 I HN 0.090 nan 8.210 nan 0.000 0.448 122 R N 1.589 121.572 120.500 -0.862 0.000 2.734 122 R HA 0.096 4.437 4.340 0.001 0.000 0.266 122 R C 0.489 176.636 176.300 -0.254 0.000 1.044 122 R CA -0.053 55.713 56.100 -0.557 0.000 1.128 122 R CB 0.263 30.300 30.300 -0.438 0.000 1.010 122 R HN 0.065 nan 8.270 nan 0.000 0.461 123 S N 1.280 116.903 115.700 -0.129 0.000 2.563 123 S HA -0.043 4.427 4.470 0.001 0.000 0.294 123 S C 0.055 174.608 174.600 -0.078 0.000 1.279 123 S CA 0.677 58.832 58.200 -0.075 0.000 1.069 123 S CB -0.222 62.965 63.200 -0.022 0.000 0.828 123 S HN 0.868 nan 8.310 nan 0.000 0.497 124 E N -0.042 120.113 120.200 -0.076 0.000 3.286 124 E HA -0.235 4.115 4.350 0.001 0.000 0.292 124 E C 0.216 176.763 176.600 -0.088 0.000 0.928 124 E CA 0.530 56.888 56.400 -0.069 0.000 0.982 124 E CB -2.061 27.610 29.700 -0.048 0.000 1.500 124 E HN 0.845 nan 8.360 nan 0.000 0.441 125 A N 0.469 123.213 122.820 -0.126 0.000 2.425 125 A HA 0.293 4.614 4.320 0.001 0.000 0.242 125 A C -1.159 176.339 177.584 -0.142 0.000 1.077 125 A CA -0.536 51.407 52.037 -0.156 0.000 0.781 125 A CB 0.144 19.006 19.000 -0.229 0.000 1.020 125 A HN -0.100 nan 8.150 nan 0.000 0.494 126 P HA -0.148 nan 4.420 nan 0.000 0.216 126 P C 0.348 177.571 177.300 -0.129 0.000 1.157 126 P CA 1.705 64.729 63.100 -0.127 0.000 0.880 126 P CB 0.110 31.726 31.700 -0.140 0.000 0.791 127 K N -0.552 119.727 120.400 -0.203 0.000 2.861 127 K HA 0.118 4.438 4.320 0.001 0.000 0.210 127 K C -0.085 176.466 176.600 -0.080 0.000 1.112 127 K CA -0.269 55.938 56.287 -0.133 0.000 1.076 127 K CB 0.177 32.561 32.500 -0.193 0.000 0.853 127 K HN 0.174 nan 8.250 nan 0.000 0.463 128 E N 2.245 122.376 120.200 -0.115 0.000 2.694 128 E HA -0.059 4.292 4.350 0.001 0.000 0.250 128 E C 0.004 176.552 176.600 -0.086 0.000 0.963 128 E CA -0.295 56.031 56.400 -0.123 0.000 0.949 128 E CB 0.518 30.146 29.700 -0.120 0.000 0.911 128 E HN 0.101 nan 8.360 nan 0.000 0.500 129 V N 2.696 122.528 119.914 -0.135 0.000 2.785 129 V HA 0.180 4.300 4.120 0.001 0.000 0.300 129 V C 0.332 176.376 176.094 -0.083 0.000 1.062 129 V CA -0.933 61.302 62.300 -0.109 0.000 1.029 129 V CB 1.458 33.149 31.823 -0.220 0.000 1.024 129 V HN 0.708 nan 8.190 nan 0.000 0.477 130 N N 3.557 122.237 118.700 -0.032 0.000 2.605 130 N HA 0.225 4.966 4.740 0.001 0.000 0.282 130 N C -0.752 174.755 175.510 -0.005 0.000 1.206 130 N CA 0.009 53.051 53.050 -0.014 0.000 1.074 130 N CB -0.592 37.898 38.487 0.006 0.000 1.434 130 N HN 0.661 nan 8.380 nan 0.000 0.506 131 I N 1.456 122.013 120.570 -0.021 0.000 2.740 131 I HA 0.253 4.423 4.170 0.001 0.000 0.303 131 I C 0.139 176.263 176.117 0.010 0.000 1.044 131 I CA -0.961 60.337 61.300 -0.003 0.000 1.064 131 I CB 1.681 39.665 38.000 -0.027 0.000 1.249 131 I HN 0.458 nan 8.210 nan 0.000 0.433 132 D N 1.899 122.315 120.400 0.027 0.000 2.377 132 D HA -0.000 4.640 4.640 0.001 0.000 0.245 132 D C 1.041 177.376 176.300 0.058 0.000 1.196 132 D CA 0.141 54.170 54.000 0.048 0.000 0.962 132 D CB 0.494 41.325 40.800 0.052 0.000 1.127 132 D HN 0.605 nan 8.370 nan 0.000 0.471 133 H N -0.759 118.318 119.070 0.011 0.000 2.387 133 H HA -0.148 4.409 4.556 0.001 0.000 0.299 133 H C 1.656 177.001 175.328 0.029 0.000 1.090 133 H CA 2.359 58.417 56.048 0.016 0.000 1.332 133 H CB 0.033 29.803 29.762 0.014 0.000 1.386 133 H HN 0.558 nan 8.280 nan 0.000 0.516 134 E N -0.256 119.887 120.200 -0.095 0.000 2.049 134 E HA -0.167 4.183 4.350 0.001 0.000 0.198 134 E C 2.184 178.708 176.600 -0.126 0.000 1.007 134 E CA 2.449 58.776 56.400 -0.121 0.000 0.809 134 E CB -0.587 29.109 29.700 -0.005 0.000 0.749 134 E HN 0.577 nan 8.360 nan 0.000 0.450 135 T N 0.285 114.806 114.554 -0.055 0.000 2.821 135 T HA -0.046 4.304 4.350 0.001 0.000 0.267 135 T C 1.843 176.534 174.700 -0.014 0.000 1.046 135 T CA 1.090 63.182 62.100 -0.012 0.000 1.139 135 T CB -0.172 68.713 68.868 0.028 0.000 0.871 135 T HN 0.142 nan 8.240 nan 0.000 0.454 136 R N 0.657 121.125 120.500 -0.054 0.000 2.081 136 R HA -0.069 4.271 4.340 0.001 0.000 0.235 136 R C 2.563 178.866 176.300 0.006 0.000 1.131 136 R CA 1.287 57.379 56.100 -0.013 0.000 0.960 136 R CB -0.200 30.086 30.300 -0.023 0.000 0.856 136 R HN 0.298 nan 8.270 nan 0.000 0.436 137 E N 1.171 121.260 120.200 -0.184 0.000 2.072 137 E HA -0.160 4.191 4.350 0.001 0.000 0.191 137 E C 1.805 178.372 176.600 -0.054 0.000 0.985 137 E CA 0.812 57.117 56.400 -0.157 0.000 0.801 137 E CB -0.221 29.251 29.700 -0.380 0.000 0.750 137 E HN 0.143 nan 8.360 nan 0.000 0.452 138 L N 0.198 121.388 121.223 -0.056 0.000 2.017 138 L HA -0.140 4.201 4.340 0.001 0.000 0.208 138 L C 2.162 179.029 176.870 -0.006 0.000 1.073 138 L CA 2.349 57.174 54.840 -0.024 0.000 0.745 138 L CB -0.974 41.078 42.059 -0.013 0.000 0.894 138 L HN 0.137 nan 8.230 nan 0.000 0.432 139 T N -0.448 114.135 114.554 0.047 0.000 2.746 139 T HA -0.238 4.113 4.350 0.001 0.000 0.267 139 T C 1.874 176.584 174.700 0.016 0.000 1.039 139 T CA 1.761 63.904 62.100 0.072 0.000 1.142 139 T CB -0.247 68.773 68.868 0.252 0.000 0.866 139 T HN 0.360 nan 8.240 nan 0.000 0.444 140 K N 0.518 120.969 120.400 0.085 0.000 2.057 140 K HA -0.127 4.193 4.320 0.001 0.000 0.207 140 K C 2.309 178.821 176.600 -0.146 0.000 1.049 140 K CA 1.492 57.703 56.287 -0.127 0.000 0.931 140 K CB -0.270 32.247 32.500 0.029 0.000 0.714 140 K HN 0.218 nan 8.250 nan 0.000 0.440 141 T N 1.542 116.052 114.554 -0.073 0.000 2.746 141 T HA -0.087 4.263 4.350 0.001 0.000 0.267 141 T C 1.503 176.150 174.700 -0.088 0.000 1.039 141 T CA 1.466 63.526 62.100 -0.067 0.000 1.142 141 T CB -0.284 68.560 68.868 -0.041 0.000 0.866 141 T HN 0.315 nan 8.240 nan 0.000 0.444 142 N N 1.131 119.769 118.700 -0.105 0.000 2.244 142 N HA 0.005 4.746 4.740 0.001 0.000 0.183 142 N C 1.665 177.073 175.510 -0.171 0.000 1.016 142 N CA 0.510 53.483 53.050 -0.127 0.000 0.866 142 N CB -0.555 37.843 38.487 -0.148 0.000 0.980 142 N HN 0.217 nan 8.380 nan 0.000 0.430 143 L N 1.508 122.595 121.223 -0.227 0.000 2.141 143 L HA -0.092 4.249 4.340 0.001 0.000 0.209 143 L C 1.958 178.734 176.870 -0.157 0.000 1.094 143 L CA 1.441 56.128 54.840 -0.256 0.000 0.763 143 L CB -0.325 41.500 42.059 -0.389 0.000 0.908 143 L HN 0.069 nan 8.230 nan 0.000 0.437 144 Q N -0.624 119.097 119.800 -0.130 0.000 2.224 144 Q HA 0.036 4.376 4.340 0.001 0.000 0.203 144 Q C 1.768 177.735 176.000 -0.056 0.000 0.970 144 Q CA 1.323 57.080 55.803 -0.077 0.000 0.865 144 Q CB -0.337 28.361 28.738 -0.067 0.000 0.922 144 Q HN 0.597 nan 8.270 nan 0.000 0.445 145 A N -0.206 122.575 122.820 -0.065 0.000 2.465 145 A HA 0.553 4.873 4.320 0.001 0.000 0.255 145 A C 0.537 178.091 177.584 -0.050 0.000 1.274 145 A CA 0.307 52.315 52.037 -0.048 0.000 0.920 145 A CB 0.090 19.064 19.000 -0.043 0.000 1.033 145 A HN 0.193 nan 8.150 nan 0.000 0.516 146 A N 0.566 123.348 122.820 -0.064 0.000 1.978 146 A HA 0.005 4.325 4.320 0.001 0.000 0.260 146 A C 0.544 178.103 177.584 -0.041 0.000 1.340 146 A CA 1.095 53.099 52.037 -0.055 0.000 0.740 146 A CB -2.255 16.722 19.000 -0.038 0.000 1.189 146 A HN 1.743 nan 8.150 nan 0.000 0.299 147 T N -1.182 113.342 114.554 -0.050 0.000 2.856 147 T HA 0.658 5.008 4.350 0.001 0.000 0.283 147 T C 1.018 175.717 174.700 -0.002 0.000 1.008 147 T CA 0.099 62.179 62.100 -0.033 0.000 0.997 147 T CB 1.672 70.514 68.868 -0.044 0.000 0.992 147 T HN 0.663 nan 8.240 nan 0.000 0.454 148 T N 1.637 116.196 114.554 0.009 0.000 2.915 148 T HA -0.060 4.290 4.350 0.001 0.000 0.269 148 T C 1.817 176.577 174.700 0.100 0.000 1.071 148 T CA 1.528 63.653 62.100 0.042 0.000 1.132 148 T CB -0.328 68.517 68.868 -0.038 0.000 0.878 148 T HN 0.878 nan 8.240 nan 0.000 0.479 149 S N 0.269 115.993 115.700 0.040 0.000 2.679 149 S HA 0.061 4.531 4.470 0.001 0.000 0.233 149 S C 1.962 176.564 174.600 0.004 0.000 0.951 149 S CA -0.202 58.023 58.200 0.042 0.000 0.973 149 S CB -1.108 62.102 63.200 0.018 0.000 0.778 149 S HN 0.551 nan 8.310 nan 0.000 0.477 150 C N 1.165 120.422 119.300 -0.071 0.000 2.375 150 C HA -0.166 4.295 4.460 0.001 0.000 0.274 150 C C 1.671 176.448 174.990 -0.356 0.000 1.190 150 C CA 1.151 59.979 59.018 -0.317 0.000 1.775 150 C CB -1.637 25.732 27.740 -0.619 0.000 2.067 150 C HN 0.710 nan 8.230 nan 0.000 0.463 151 F N 0.735 120.715 119.950 0.050 0.000 2.727 151 F HA 0.209 4.737 4.527 0.001 0.000 0.302 151 F C 1.633 177.470 175.800 0.062 0.000 1.097 151 F CA 0.420 58.462 58.000 0.070 0.000 1.330 151 F CB -0.649 38.359 39.000 0.013 0.000 1.084 151 F HN 0.159 nan 8.300 nan 0.000 0.578 152 D N 0.684 121.181 120.400 0.162 0.000 2.126 152 D HA -0.186 4.454 4.640 0.001 0.000 0.190 152 D C 2.478 178.852 176.300 0.124 0.000 1.001 152 D CA 1.586 55.650 54.000 0.108 0.000 0.841 152 D CB -0.427 40.412 40.800 0.066 0.000 0.949 152 D HN 0.089 nan 8.370 nan 0.000 0.446 153 V N 0.808 120.795 119.914 0.121 0.000 2.343 153 V HA -0.221 3.899 4.120 0.001 0.000 0.247 153 V C 2.415 178.610 176.094 0.167 0.000 1.051 153 V CA 1.780 64.151 62.300 0.119 0.000 1.036 153 V CB -0.882 30.993 31.823 0.086 0.000 0.654 153 V HN 0.230 nan 8.190 nan 0.000 0.451 154 A N -0.488 122.472 122.820 0.233 0.000 1.877 154 A HA -0.319 4.001 4.320 0.001 0.000 0.216 154 A C 2.285 180.129 177.584 0.433 0.000 1.186 154 A CA 2.190 54.414 52.037 0.312 0.000 0.620 154 A CB -0.588 18.658 19.000 0.410 0.000 0.822 154 A HN 0.608 nan 8.150 nan 0.000 0.443 155 Q N -0.635 119.382 119.800 0.362 0.000 2.084 155 Q HA -0.104 4.237 4.340 0.001 0.000 0.202 155 Q C 2.004 178.158 176.000 0.256 0.000 0.978 155 Q CA 1.712 57.630 55.803 0.191 0.000 0.844 155 Q CB -0.531 28.131 28.738 -0.127 0.000 0.898 155 Q HN 0.564 nan 8.270 nan 0.000 0.426 156 G N 0.811 109.734 108.800 0.204 0.000 2.408 156 G HA2 -0.207 3.753 3.960 0.001 0.000 0.217 156 G HA3 -0.207 3.753 3.960 0.001 0.000 0.217 156 G C 1.431 176.442 174.900 0.185 0.000 1.150 156 G CA 0.519 45.733 45.100 0.190 0.000 0.776 156 G HN 0.151 nan 8.290 nan 0.000 0.542 157 K N 0.421 120.928 120.400 0.178 0.000 2.057 157 K HA -0.031 4.290 4.320 0.001 0.000 0.206 157 K C 2.658 179.360 176.600 0.170 0.000 1.050 157 K CA 1.366 57.742 56.287 0.148 0.000 0.935 157 K CB -1.002 31.572 32.500 0.124 0.000 0.715 157 K HN 0.241 nan 8.250 nan 0.000 0.439 158 T N 1.258 115.956 114.554 0.240 0.000 2.821 158 T HA -0.111 4.240 4.350 0.001 0.000 0.267 158 T C 1.937 176.792 174.700 0.257 0.000 1.046 158 T CA 1.065 63.324 62.100 0.266 0.000 1.139 158 T CB -0.033 69.095 68.868 0.434 0.000 0.871 158 T HN 0.281 nan 8.240 nan 0.000 0.454 159 R N 0.723 121.398 120.500 0.292 0.000 2.073 159 R HA -0.118 4.223 4.340 0.001 0.000 0.234 159 R C 2.263 178.660 176.300 0.161 0.000 1.134 159 R CA 1.745 58.003 56.100 0.264 0.000 0.952 159 R CB -0.557 29.928 30.300 0.308 0.000 0.850 159 R HN 0.266 nan 8.270 nan 0.000 0.433 160 T N 1.627 116.260 114.554 0.132 0.000 2.867 160 T HA -0.110 4.240 4.350 0.001 0.000 0.268 160 T C 1.627 176.362 174.700 0.058 0.000 1.057 160 T CA 0.806 62.950 62.100 0.073 0.000 1.136 160 T CB -0.137 68.777 68.868 0.077 0.000 0.874 160 T HN 0.084 nan 8.240 nan 0.000 0.466 161 L N 0.482 121.758 121.223 0.089 0.000 2.079 161 L HA 0.008 4.349 4.340 0.001 0.000 0.210 161 L C 2.206 179.125 176.870 0.081 0.000 1.081 161 L CA 1.723 56.613 54.840 0.083 0.000 0.752 161 L CB -0.518 41.600 42.059 0.098 0.000 0.896 161 L HN 0.330 nan 8.230 nan 0.000 0.433 162 M N -2.019 117.632 119.600 0.084 0.000 2.257 162 M HA -0.109 4.371 4.480 0.001 0.000 0.260 162 M C 2.161 178.373 176.300 -0.147 0.000 1.102 162 M CA 1.181 56.530 55.300 0.082 0.000 1.169 162 M CB -0.441 32.299 32.600 0.234 0.000 1.323 162 M HN 0.107 nan 8.290 nan 0.000 0.447 163 E N 0.714 120.673 120.200 -0.402 0.000 2.171 163 E HA -0.200 4.151 4.350 0.001 0.000 0.197 163 E C 1.159 177.688 176.600 -0.118 0.000 0.997 163 E CA 1.131 57.217 56.400 -0.522 0.000 0.810 163 E CB 0.285 29.752 29.700 -0.388 0.000 0.738 163 E HN 0.135 nan 8.360 nan 0.000 0.467 164 K N -0.165 120.204 120.400 -0.050 0.000 2.372 164 K HA 0.076 4.396 4.320 0.001 0.000 0.200 164 K C 0.162 176.768 176.600 0.010 0.000 1.022 164 K CA 0.414 56.696 56.287 -0.008 0.000 1.125 164 K CB 0.809 33.313 32.500 0.007 0.000 0.855 164 K HN 0.193 nan 8.250 nan 0.000 0.524 165 D N -1.013 119.405 120.400 0.030 0.000 2.887 165 D HA -0.077 4.563 4.640 0.001 0.000 0.162 165 D C 1.387 177.763 176.300 0.127 0.000 1.495 165 D CA 1.048 55.087 54.000 0.065 0.000 1.531 165 D CB -0.151 40.693 40.800 0.073 0.000 1.459 165 D HN -0.093 nan 8.370 nan 0.000 0.256 166 S N -0.490 115.335 115.700 0.208 0.000 2.428 166 S HA -0.117 4.353 4.470 0.001 0.000 0.230 166 S C 2.096 176.982 174.600 0.477 0.000 1.014 166 S CA 0.979 59.420 58.200 0.402 0.000 0.957 166 S CB -0.755 62.692 63.200 0.412 0.000 0.784 166 S HN 0.454 nan 8.310 nan 0.000 0.499 167 Y N 4.031 124.378 120.300 0.079 0.000 2.133 167 Y HA 0.119 4.670 4.550 0.001 0.000 0.287 167 Y C -1.132 174.673 175.900 -0.159 0.000 1.134 167 Y CA 0.703 58.649 58.100 -0.257 0.000 1.133 167 Y CB -1.568 36.422 38.460 -0.785 0.000 0.987 167 Y HN 0.207 nan 8.280 nan 0.000 0.502 168 P HA -0.111 nan 4.420 nan 0.000 0.218 168 P C 1.302 178.455 177.300 -0.244 0.000 1.149 168 P CA 2.177 65.022 63.100 -0.425 0.000 0.817 168 P CB -0.065 31.484 31.700 -0.252 0.000 0.785 169 R N -1.976 118.485 120.500 -0.065 0.000 2.115 169 R HA -0.067 4.273 4.340 0.001 0.000 0.226 169 R C 2.151 178.336 176.300 -0.193 0.000 1.100 169 R CA 0.916 57.020 56.100 0.007 0.000 0.980 169 R CB -0.871 29.575 30.300 0.244 0.000 0.875 169 R HN 0.219 nan 8.270 nan 0.000 0.445 170 F N 1.612 121.239 119.950 -0.538 0.000 2.134 170 F HA -0.110 4.417 4.527 0.001 0.000 0.299 170 F C 1.688 177.219 175.800 -0.449 0.000 1.097 170 F CA 1.320 58.761 58.000 -0.931 0.000 1.264 170 F CB -0.235 38.458 39.000 -0.512 0.000 1.001 170 F HN -0.122 nan 8.300 nan 0.000 0.479 171 L N 0.024 120.867 121.223 -0.634 0.000 2.275 171 L HA -0.147 4.194 4.340 0.001 0.000 0.215 171 L C 1.609 178.265 176.870 -0.357 0.000 1.119 171 L CA 1.268 55.663 54.840 -0.742 0.000 0.790 171 L CB -0.588 41.020 42.059 -0.752 0.000 0.919 171 L HN 0.082 nan 8.230 nan 0.000 0.443 172 K N -0.281 119.955 120.400 -0.274 0.000 2.437 172 K HA 0.101 4.421 4.320 0.001 0.000 0.205 172 K C 0.527 177.074 176.600 -0.090 0.000 1.026 172 K CA -0.178 56.028 56.287 -0.134 0.000 1.153 172 K CB 0.440 32.882 32.500 -0.097 0.000 0.863 172 K HN 0.233 nan 8.250 nan 0.000 0.502 173 S N -0.806 114.804 115.700 -0.150 0.000 2.704 173 S HA 0.377 4.847 4.470 0.001 0.000 0.305 173 S C -2.253 172.321 174.600 -0.043 0.000 1.107 173 S CA -1.500 56.670 58.200 -0.049 0.000 0.993 173 S CB 1.823 65.014 63.200 -0.015 0.000 1.110 173 S HN -0.257 nan 8.310 nan 0.000 0.534 174 P HA 0.028 nan 4.420 nan 0.000 0.218 174 P C 1.518 178.829 177.300 0.017 0.000 1.149 174 P CA 1.691 64.801 63.100 0.017 0.000 0.817 174 P CB -0.221 31.509 31.700 0.050 0.000 0.785 175 A N -1.703 121.162 122.820 0.076 0.000 1.986 175 A HA -0.242 4.078 4.320 0.001 0.000 0.220 175 A C 2.182 179.810 177.584 0.073 0.000 1.171 175 A CA 1.731 53.867 52.037 0.165 0.000 0.640 175 A CB -1.569 17.670 19.000 0.398 0.000 0.811 175 A HN 0.239 nan 8.150 nan 0.000 0.451 176 Y N -0.834 119.266 120.300 -0.332 0.000 2.422 176 Y HA 0.165 4.716 4.550 0.001 0.000 0.291 176 Y C 2.359 178.145 175.900 -0.190 0.000 1.144 176 Y CA 0.787 58.667 58.100 -0.366 0.000 1.208 176 Y CB -0.124 37.834 38.460 -0.838 0.000 1.195 176 Y HN 0.159 nan 8.280 nan 0.000 0.535 177 R N 0.452 120.818 120.500 -0.223 0.000 2.117 177 R HA -0.176 4.165 4.340 0.001 0.000 0.243 177 R C 1.362 177.525 176.300 -0.229 0.000 1.143 177 R CA 1.747 57.716 56.100 -0.218 0.000 0.968 177 R CB -0.299 29.951 30.300 -0.084 0.000 0.863 177 R HN 0.397 nan 8.270 nan 0.000 0.444 178 D N 0.324 120.627 120.400 -0.161 0.000 2.224 178 D HA -0.080 4.561 4.640 0.001 0.000 0.205 178 D C 1.724 177.931 176.300 -0.156 0.000 0.965 178 D CA 0.941 54.872 54.000 -0.115 0.000 0.852 178 D CB 0.055 40.828 40.800 -0.046 0.000 0.947 178 D HN 0.242 nan 8.370 nan 0.000 0.494 179 L N 0.061 121.143 121.223 -0.235 0.000 2.446 179 L HA 0.214 4.554 4.340 0.001 0.000 0.219 179 L C 1.397 178.030 176.870 -0.396 0.000 1.116 179 L CA -0.234 54.453 54.840 -0.257 0.000 0.844 179 L CB -0.302 41.642 42.059 -0.191 0.000 0.970 179 L HN -0.119 nan 8.230 nan 0.000 0.457 180 A N 0.000 122.506 122.820 -0.523 0.000 2.254 180 A HA 0.000 4.320 4.320 0.001 0.000 0.244 180 A CA 0.000 51.752 52.037 -0.474 0.000 0.836 180 A CB 0.000 18.721 19.000 -0.465 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486