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 2pn8_1_B DATA FIRST_RESID 79 DATA SEQUENCE YFQSMPAPYW EGTAVIDGEF KELKLTDYRG KYLVFFFYPL DFTFVCPTEI DATA SEQUENCE IAFGDRLEEF RSINTEVVAC SVDSQFTHLA WINTPRRQGG LGPIRIPLLS DATA SEQUENCE DLTHQISKDY GVYLEDSGHT LRGLFIIDDK GILRQITLND LPVGRSVDET DATA SEQUENCE LRLVQAFQYT DKHGEVCPAG WKPGSETIIP DPAGKLKYFD K 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 79 Y HA 0.000 nan 4.550 nan 0.000 0.201 79 Y C 0.000 175.602 175.900 -0.496 0.000 1.272 79 Y CA 0.000 57.973 58.100 -0.212 0.000 1.940 79 Y CB 0.000 38.402 38.460 -0.096 0.000 1.050 80 F N 0.851 120.811 119.950 0.018 0.000 2.650 80 F HA 0.651 5.150 4.527 -0.048 0.000 0.320 80 F C 0.054 175.867 175.800 0.021 0.000 1.091 80 F CA -1.351 56.659 58.000 0.017 0.000 0.962 80 F CB 2.325 41.331 39.000 0.010 0.000 1.363 80 F HN 0.726 nan 8.300 nan 0.000 0.482 81 Q N 0.135 120.075 119.800 0.234 0.000 2.340 81 Q HA 0.298 4.609 4.340 -0.048 0.000 0.249 81 Q C -0.118 175.952 176.000 0.116 0.000 0.957 81 Q CA 0.199 56.086 55.803 0.140 0.000 0.882 81 Q CB 1.000 29.805 28.738 0.111 0.000 1.235 81 Q HN 0.790 nan 8.270 nan 0.000 0.439 82 S N -1.113 114.636 115.700 0.082 0.000 3.711 82 S HA -0.209 4.233 4.470 -0.048 0.000 0.374 82 S C 0.021 174.644 174.600 0.039 0.000 0.969 82 S CA 0.614 58.843 58.200 0.048 0.000 1.198 82 S CB -1.838 61.384 63.200 0.036 0.000 0.903 82 S HN 0.701 nan 8.310 nan 0.000 0.493 83 M N 0.094 119.728 119.600 0.056 0.000 2.200 83 M HA 0.601 5.052 4.480 -0.048 0.000 0.355 83 M C -2.006 174.301 176.300 0.013 0.000 1.283 83 M CA -1.531 53.796 55.300 0.044 0.000 1.124 83 M CB -0.703 31.942 32.600 0.075 0.000 1.625 83 M HN 0.080 nan 8.290 nan 0.000 0.463 84 P HA 0.416 nan 4.420 nan 0.000 0.268 84 P C -0.065 177.224 177.300 -0.019 0.000 1.205 84 P CA -0.023 63.067 63.100 -0.017 0.000 0.771 84 P CB 0.400 32.085 31.700 -0.025 0.000 0.858 85 A N 5.540 128.357 122.820 -0.005 0.000 2.540 85 A HA 0.274 4.565 4.320 -0.048 0.000 0.239 85 A C -1.938 175.622 177.584 -0.040 0.000 1.061 85 A CA -0.790 51.245 52.037 -0.004 0.000 0.758 85 A CB -1.350 17.719 19.000 0.116 0.000 0.991 85 A HN 0.418 nan 8.150 nan 0.000 0.502 86 P HA 0.042 nan 4.420 nan 0.000 0.265 86 P C -0.412 176.978 177.300 0.151 0.000 1.193 86 P CA 0.247 63.298 63.100 -0.082 0.000 0.765 86 P CB 0.147 31.672 31.700 -0.291 0.000 0.823 87 Y N 4.689 124.994 120.300 0.008 0.000 2.597 87 Y HA 0.183 4.675 4.550 -0.097 0.000 0.336 87 Y C 0.017 175.993 175.900 0.127 0.000 1.216 87 Y CA 0.391 58.463 58.100 -0.046 0.000 1.463 87 Y CB 0.222 38.639 38.460 -0.071 0.000 1.303 87 Y HN 0.407 nan 8.280 nan 0.000 0.576 88 W N 5.739 126.607 121.300 -0.720 0.000 3.033 88 W HA 0.611 5.268 4.660 -0.006 0.000 0.336 88 W C -1.841 174.174 176.519 -0.839 0.000 1.173 88 W CA -1.003 56.005 57.345 -0.562 0.000 1.185 88 W CB 1.199 30.494 29.460 -0.274 0.000 1.425 88 W HN 0.699 nan 8.180 nan 0.000 0.536 89 E N 1.472 121.660 120.200 -0.021 0.000 2.372 89 E HA 0.777 5.098 4.350 -0.048 0.000 0.279 89 E C -0.712 175.993 176.600 0.175 0.000 0.946 89 E CA -0.878 55.552 56.400 0.049 0.000 0.769 89 E CB 2.154 31.850 29.700 -0.008 0.000 1.230 89 E HN 0.897 nan 8.360 nan 0.000 0.442 90 G N 0.631 109.535 108.800 0.173 0.000 2.342 90 G HA2 0.366 4.297 3.960 -0.048 0.000 0.297 90 G HA3 0.366 4.297 3.960 -0.048 0.000 0.297 90 G C -1.254 173.689 174.900 0.073 0.000 1.313 90 G CA -0.680 44.478 45.100 0.096 0.000 0.830 90 G HN 0.430 nan 8.290 nan 0.000 0.506 91 T N 0.746 115.306 114.554 0.010 0.000 2.806 91 T HA 0.669 4.990 4.350 -0.048 0.000 0.290 91 T C 0.340 175.043 174.700 0.005 0.000 0.966 91 T CA 0.638 62.730 62.100 -0.014 0.000 1.060 91 T CB 1.239 70.034 68.868 -0.122 0.000 0.927 91 T HN 1.255 nan 8.240 nan 0.000 0.485 92 A N 2.787 125.644 122.820 0.061 0.000 2.380 92 A HA 0.749 5.040 4.320 -0.048 0.000 0.315 92 A C -0.423 177.252 177.584 0.151 0.000 1.101 92 A CA -0.740 51.354 52.037 0.094 0.000 0.771 92 A CB 1.199 20.253 19.000 0.090 0.000 1.287 92 A HN 0.652 nan 8.150 nan 0.000 0.436 93 V N 2.430 122.450 119.914 0.176 0.000 2.408 93 V HA 0.341 4.432 4.120 -0.048 0.000 0.267 93 V C -0.334 175.814 176.094 0.089 0.000 1.047 93 V CA 0.316 62.731 62.300 0.193 0.000 0.937 93 V CB 0.138 32.094 31.823 0.222 0.000 0.999 93 V HN 0.600 nan 8.190 nan 0.000 0.472 94 I N 4.018 124.632 120.570 0.072 0.000 2.478 94 I HA 0.399 4.541 4.170 -0.048 0.000 0.287 94 I C -0.254 175.873 176.117 0.016 0.000 1.042 94 I CA -0.648 60.677 61.300 0.041 0.000 1.067 94 I CB 1.841 39.873 38.000 0.053 0.000 1.233 94 I HN 0.546 nan 8.210 nan 0.000 0.431 95 D N 5.532 125.935 120.400 0.005 0.000 2.692 95 D HA -0.206 4.405 4.640 -0.048 0.000 0.233 95 D C 1.178 177.464 176.300 -0.024 0.000 1.172 95 D CA 1.685 55.679 54.000 -0.009 0.000 0.636 95 D CB -0.809 39.988 40.800 -0.004 0.000 1.028 95 D HN 1.169 nan 8.370 nan 0.000 0.419 96 G N -0.423 108.361 108.800 -0.026 0.000 2.162 96 G HA2 -0.332 3.599 3.960 -0.048 0.000 0.260 96 G HA3 -0.332 3.599 3.960 -0.048 0.000 0.260 96 G C 0.082 174.903 174.900 -0.131 0.000 0.976 96 G CA 0.684 45.752 45.100 -0.054 0.000 0.655 96 G HN 0.528 nan 8.290 nan 0.000 0.533 97 E N -0.666 119.469 120.200 -0.108 0.000 2.277 97 E HA 0.590 4.911 4.350 -0.048 0.000 0.266 97 E C -0.713 175.853 176.600 -0.057 0.000 0.901 97 E CA -1.091 55.200 56.400 -0.181 0.000 0.782 97 E CB 1.052 30.699 29.700 -0.089 0.000 1.228 97 E HN 0.031 nan 8.360 nan 0.000 0.424 98 F N 1.923 121.854 119.950 -0.032 0.000 2.438 98 F HA 0.308 4.803 4.527 -0.053 0.000 0.356 98 F C 0.585 176.371 175.800 -0.023 0.000 1.099 98 F CA -0.446 57.523 58.000 -0.051 0.000 1.185 98 F CB 0.260 39.198 39.000 -0.103 0.000 1.115 98 F HN -0.040 nan 8.300 nan 0.000 0.526 99 K N 2.176 122.682 120.400 0.177 0.000 2.464 99 K HA 0.300 4.591 4.320 -0.048 0.000 0.253 99 K C -0.524 176.129 176.600 0.088 0.000 0.933 99 K CA -0.899 55.450 56.287 0.103 0.000 0.801 99 K CB 2.405 34.951 32.500 0.077 0.000 1.271 99 K HN 0.405 nan 8.250 nan 0.000 0.430 100 E N 1.612 121.852 120.200 0.067 0.000 2.354 100 E HA 0.265 4.587 4.350 -0.048 0.000 0.269 100 E C -0.506 176.137 176.600 0.072 0.000 1.036 100 E CA -0.535 55.903 56.400 0.063 0.000 0.876 100 E CB 0.798 30.526 29.700 0.047 0.000 1.009 100 E HN 0.289 nan 8.360 nan 0.000 0.416 101 L N 2.612 123.903 121.223 0.113 0.000 2.422 101 L HA 0.427 4.738 4.340 -0.048 0.000 0.264 101 L C -1.101 175.850 176.870 0.134 0.000 0.984 101 L CA -0.459 54.475 54.840 0.156 0.000 0.819 101 L CB 1.544 43.775 42.059 0.287 0.000 1.330 101 L HN 0.531 nan 8.230 nan 0.000 0.410 102 K N 2.834 123.145 120.400 -0.147 0.000 2.512 102 K HA 0.414 4.706 4.320 -0.048 0.000 0.263 102 K C 0.014 175.948 176.600 -1.109 0.000 0.966 102 K CA -0.874 55.034 56.287 -0.632 0.000 0.851 102 K CB 1.725 34.027 32.500 -0.331 0.000 1.395 102 K HN 0.439 nan 8.250 nan 0.000 0.440 103 L N 1.579 121.689 121.223 -1.855 0.000 2.079 103 L HA -0.159 4.152 4.340 -0.048 0.000 0.210 103 L C 2.043 178.604 176.870 -0.516 0.000 1.081 103 L CA 2.808 56.743 54.840 -1.509 0.000 0.752 103 L CB -0.757 40.408 42.059 -1.490 0.000 0.896 103 L HN 1.013 nan 8.230 nan 0.000 0.433 104 T N -4.667 109.678 114.554 -0.347 0.000 3.051 104 T HA -0.106 4.215 4.350 -0.048 0.000 0.269 104 T C 1.480 176.078 174.700 -0.170 0.000 1.127 104 T CA 0.843 62.853 62.100 -0.151 0.000 1.107 104 T CB -0.676 68.168 68.868 -0.041 0.000 0.898 104 T HN 0.331 nan 8.240 nan 0.000 0.517 105 D N 0.806 121.048 120.400 -0.263 0.000 2.309 105 D HA -0.055 4.556 4.640 -0.048 0.000 0.212 105 D C 0.724 176.715 176.300 -0.515 0.000 0.968 105 D CA 0.993 54.764 54.000 -0.381 0.000 0.882 105 D CB -0.210 40.297 40.800 -0.488 0.000 0.918 105 D HN 0.588 nan 8.370 nan 0.000 0.503 106 Y N 0.033 120.256 120.300 -0.129 0.000 2.458 106 Y HA 0.153 4.691 4.550 -0.020 0.000 0.256 106 Y C 0.891 176.754 175.900 -0.061 0.000 1.159 106 Y CA -0.475 57.581 58.100 -0.072 0.000 1.261 106 Y CB 0.248 38.669 38.460 -0.065 0.000 1.119 106 Y HN -0.350 nan 8.280 nan 0.000 0.524 107 R N 0.799 121.296 120.500 -0.005 0.000 2.583 107 R HA 0.074 4.386 4.340 -0.048 0.000 0.274 107 R C 1.297 177.601 176.300 0.007 0.000 0.998 107 R CA 1.056 57.149 56.100 -0.012 0.000 1.081 107 R CB -0.203 30.073 30.300 -0.040 0.000 0.940 107 R HN 0.656 nan 8.270 nan 0.000 0.413 108 G N 2.090 110.902 108.800 0.021 0.000 2.217 108 G HA2 -0.275 3.657 3.960 -0.048 0.000 0.246 108 G HA3 -0.275 3.657 3.960 -0.048 0.000 0.246 108 G C -0.076 174.879 174.900 0.092 0.000 0.990 108 G CA 0.253 45.379 45.100 0.043 0.000 0.627 108 G HN 0.497 nan 8.290 nan 0.000 0.522 109 K N -0.482 119.990 120.400 0.120 0.000 2.375 109 K HA 0.572 4.863 4.320 -0.048 0.000 0.249 109 K C -0.763 175.962 176.600 0.209 0.000 0.942 109 K CA -1.044 55.363 56.287 0.200 0.000 0.806 109 K CB 1.760 34.397 32.500 0.229 0.000 1.227 109 K HN 0.028 nan 8.250 nan 0.000 0.430 110 Y N 1.170 121.551 120.300 0.135 0.000 2.457 110 Y HA 0.130 4.652 4.550 -0.045 0.000 0.341 110 Y C -0.033 175.944 175.900 0.128 0.000 1.240 110 Y CA 0.199 58.379 58.100 0.134 0.000 1.437 110 Y CB 0.464 39.023 38.460 0.165 0.000 1.328 110 Y HN 0.327 nan 8.280 nan 0.000 0.588 111 L N 3.037 124.359 121.223 0.165 0.000 2.439 111 L HA 0.531 4.842 4.340 -0.048 0.000 0.270 111 L C -1.566 175.374 176.870 0.117 0.000 0.972 111 L CA -0.680 54.197 54.840 0.061 0.000 0.836 111 L CB 1.666 43.675 42.059 -0.083 0.000 1.255 111 L HN 0.305 nan 8.230 nan 0.000 0.404 112 V N 5.922 125.874 119.914 0.063 0.000 2.353 112 V HA 0.277 4.368 4.120 -0.048 0.000 0.264 112 V C -0.516 175.602 176.094 0.041 0.000 1.049 112 V CA -0.169 62.156 62.300 0.041 0.000 0.896 112 V CB 0.404 32.137 31.823 -0.149 0.000 1.025 112 V HN 0.595 nan 8.190 nan 0.000 0.475 113 F N 8.704 128.627 119.950 -0.045 0.000 2.361 113 F HA 0.737 5.245 4.527 -0.031 0.000 0.364 113 F C -0.586 175.177 175.800 -0.061 0.000 1.117 113 F CA -2.111 55.774 58.000 -0.193 0.000 1.071 113 F CB 0.992 39.887 39.000 -0.174 0.000 1.188 113 F HN 0.438 nan 8.300 nan 0.000 0.464 114 F N 4.929 124.455 119.950 -0.705 0.000 2.540 114 F HA 0.763 5.264 4.527 -0.044 0.000 0.317 114 F C -2.023 173.373 175.800 -0.673 0.000 1.104 114 F CA -1.627 56.059 58.000 -0.523 0.000 0.913 114 F CB 0.858 39.665 39.000 -0.321 0.000 1.170 114 F HN 0.172 nan 8.300 nan 0.000 0.450 115 F N 3.209 123.037 119.950 -0.204 0.000 2.397 115 F HA 0.565 5.065 4.527 -0.045 0.000 0.331 115 F C -0.403 175.453 175.800 0.093 0.000 1.090 115 F CA -0.876 56.982 58.000 -0.237 0.000 1.065 115 F CB 1.339 40.222 39.000 -0.195 0.000 1.184 115 F HN 0.598 nan 8.300 nan 0.000 0.499 116 Y N 0.817 121.208 120.300 0.152 0.000 2.477 116 Y HA 0.578 5.098 4.550 -0.050 0.000 0.347 116 Y C -2.672 173.286 175.900 0.097 0.000 0.981 116 Y CA -3.190 55.010 58.100 0.167 0.000 1.033 116 Y CB 0.841 39.418 38.460 0.196 0.000 1.245 116 Y HN 0.241 nan 8.280 nan 0.000 0.455 117 P HA -0.148 nan 4.420 nan 0.000 0.214 117 P C -0.691 176.464 177.300 -0.241 0.000 1.172 117 P CA 1.913 64.951 63.100 -0.103 0.000 0.925 117 P CB 0.275 31.855 31.700 -0.200 0.000 0.793 118 L N -2.407 118.741 121.223 -0.126 0.000 2.565 118 L HA 0.265 4.576 4.340 -0.048 0.000 0.261 118 L C -0.939 175.775 176.870 -0.259 0.000 0.932 118 L CA -1.096 53.624 54.840 -0.200 0.000 0.878 118 L CB 2.163 44.036 42.059 -0.309 0.000 1.333 118 L HN -0.229 nan 8.230 nan 0.000 0.409 119 D N 2.099 122.271 120.400 -0.379 0.000 2.419 119 D HA 0.171 4.782 4.640 -0.048 0.000 0.236 119 D C 0.336 175.984 176.300 -1.085 0.000 1.165 119 D CA 0.750 53.981 54.000 -1.283 0.000 0.882 119 D CB 0.232 40.575 40.800 -0.761 0.000 1.201 119 D HN 0.379 nan 8.370 nan 0.000 0.443 120 F N -2.023 116.885 119.950 -1.736 0.000 3.057 120 F HA -0.285 4.213 4.527 -0.047 0.000 0.287 120 F C 1.310 176.769 175.800 -0.569 0.000 0.834 120 F CA 0.944 58.488 58.000 -0.760 0.000 1.147 120 F CB -2.313 36.406 39.000 -0.469 0.000 1.245 120 F HN 0.421 nan 8.300 nan 0.000 0.509 121 T N -3.852 110.378 114.554 -0.539 0.000 2.664 121 T HA 0.749 5.070 4.350 -0.048 0.000 0.232 121 T C 0.836 175.120 174.700 -0.693 0.000 0.958 121 T CA 0.295 61.793 62.100 -1.004 0.000 1.095 121 T CB 0.727 69.104 68.868 -0.817 0.000 1.938 121 T HN -0.125 nan 8.240 nan 0.000 0.536 122 F N -0.709 119.302 119.950 0.101 0.000 2.534 122 F HA 0.409 4.908 4.527 -0.046 0.000 0.274 122 F C 2.605 178.464 175.800 0.099 0.000 0.917 122 F CA -0.242 57.817 58.000 0.098 0.000 1.145 122 F CB -0.869 38.171 39.000 0.066 0.000 1.145 122 F HN 0.225 nan 8.300 nan 0.000 0.746 123 V N -0.223 119.847 119.914 0.259 0.000 2.453 123 V HA -0.233 3.859 4.120 -0.048 0.000 0.247 123 V C 2.324 178.501 176.094 0.138 0.000 1.048 123 V CA 1.517 63.917 62.300 0.166 0.000 1.049 123 V CB -0.871 31.039 31.823 0.144 0.000 0.672 123 V HN 0.561 nan 8.190 nan 0.000 0.457 124 C N 0.654 120.048 119.300 0.157 0.000 2.376 124 C HA -0.132 4.299 4.460 -0.048 0.000 0.275 124 C C 0.769 175.817 174.990 0.098 0.000 1.200 124 C CA 1.756 60.872 59.018 0.163 0.000 1.756 124 C CB -2.253 25.632 27.740 0.242 0.000 2.050 124 C HN 0.503 nan 8.230 nan 0.000 0.460 125 P HA -0.109 nan 4.420 nan 0.000 0.218 125 P C 1.549 178.797 177.300 -0.088 0.000 1.149 125 P CA 2.857 65.915 63.100 -0.071 0.000 0.817 125 P CB -0.550 31.155 31.700 0.008 0.000 0.785 126 T N -2.227 112.327 114.554 -0.001 0.000 2.833 126 T HA -0.138 4.183 4.350 -0.048 0.000 0.269 126 T C 1.749 176.432 174.700 -0.029 0.000 1.054 126 T CA 1.181 63.272 62.100 -0.015 0.000 1.135 126 T CB -0.809 68.068 68.868 0.015 0.000 0.869 126 T HN 0.214 nan 8.240 nan 0.000 0.466 127 E N 0.721 120.922 120.200 0.000 0.000 2.076 127 E HA 0.086 4.407 4.350 -0.048 0.000 0.190 127 E C 2.246 178.912 176.600 0.110 0.000 0.979 127 E CA 0.995 57.404 56.400 0.015 0.000 0.807 127 E CB -0.220 29.501 29.700 0.034 0.000 0.761 127 E HN 0.534 nan 8.360 nan 0.000 0.454 128 I N 1.111 121.728 120.570 0.078 0.000 2.179 128 I HA -0.270 3.871 4.170 -0.048 0.000 0.242 128 I C 2.357 178.489 176.117 0.025 0.000 1.088 128 I CA 1.123 62.479 61.300 0.093 0.000 1.357 128 I CB -0.199 37.667 38.000 -0.223 0.000 1.051 128 I HN 0.086 nan 8.210 nan 0.000 0.409 129 I N 0.703 121.228 120.570 -0.076 0.000 2.286 129 I HA -0.271 3.871 4.170 -0.048 0.000 0.248 129 I C 2.782 178.876 176.117 -0.039 0.000 1.115 129 I CA 1.244 62.498 61.300 -0.077 0.000 1.392 129 I CB -0.443 37.491 38.000 -0.110 0.000 1.065 129 I HN 0.181 nan 8.210 nan 0.000 0.418 130 A N 0.713 123.497 122.820 -0.060 0.000 1.877 130 A HA -0.205 4.086 4.320 -0.048 0.000 0.216 130 A C 2.086 179.576 177.584 -0.157 0.000 1.186 130 A CA 1.599 53.553 52.037 -0.138 0.000 0.620 130 A CB -0.938 17.922 19.000 -0.232 0.000 0.822 130 A HN 0.319 nan 8.150 nan 0.000 0.443 131 F N 0.226 120.148 119.950 -0.046 0.000 2.146 131 F HA 0.021 4.521 4.527 -0.044 0.000 0.298 131 F C 2.672 178.487 175.800 0.024 0.000 1.096 131 F CA 1.190 59.177 58.000 -0.022 0.000 1.275 131 F CB -0.853 38.095 39.000 -0.088 0.000 1.008 131 F HN 0.278 nan 8.300 nan 0.000 0.480 132 G N -0.604 108.299 108.800 0.173 0.000 2.418 132 G HA2 -0.223 3.709 3.960 -0.048 0.000 0.217 132 G HA3 -0.223 3.709 3.960 -0.048 0.000 0.217 132 G C 1.175 176.117 174.900 0.072 0.000 1.158 132 G CA 1.096 46.253 45.100 0.095 0.000 0.771 132 G HN 0.215 nan 8.290 nan 0.000 0.545 133 D N -0.088 120.337 120.400 0.041 0.000 2.348 133 D HA 0.046 4.657 4.640 -0.048 0.000 0.216 133 D C 2.083 178.411 176.300 0.045 0.000 0.970 133 D CA 0.423 54.437 54.000 0.023 0.000 0.889 133 D CB 0.079 40.874 40.800 -0.009 0.000 0.912 133 D HN 0.280 nan 8.370 nan 0.000 0.524 134 R N -0.056 120.498 120.500 0.090 0.000 2.577 134 R HA 0.162 4.474 4.340 -0.048 0.000 0.344 134 R C 1.243 177.697 176.300 0.257 0.000 1.037 134 R CA -0.239 55.936 56.100 0.124 0.000 1.102 134 R CB 0.386 30.743 30.300 0.095 0.000 1.313 134 R HN -0.001 nan 8.270 nan 0.000 0.561 135 L N 1.512 122.881 121.223 0.244 0.000 2.079 135 L HA -0.163 4.149 4.340 -0.048 0.000 0.210 135 L C 1.768 178.817 176.870 0.298 0.000 1.081 135 L CA 1.947 56.974 54.840 0.311 0.000 0.752 135 L CB -0.058 42.112 42.059 0.185 0.000 0.896 135 L HN 0.084 nan 8.230 nan 0.000 0.433 136 E N -0.135 120.170 120.200 0.176 0.000 2.268 136 E HA -0.183 4.138 4.350 -0.048 0.000 0.195 136 E C 2.005 178.661 176.600 0.093 0.000 0.995 136 E CA 0.782 57.257 56.400 0.125 0.000 0.836 136 E CB -0.081 29.663 29.700 0.074 0.000 0.763 136 E HN 0.668 nan 8.360 nan 0.000 0.491 137 E N -0.624 119.609 120.200 0.055 0.000 2.268 137 E HA -0.101 4.221 4.350 -0.048 0.000 0.195 137 E C 1.462 177.925 176.600 -0.228 0.000 0.995 137 E CA 0.536 56.868 56.400 -0.113 0.000 0.836 137 E CB -0.073 29.494 29.700 -0.221 0.000 0.763 137 E HN 0.245 nan 8.360 nan 0.000 0.491 138 F N 0.472 120.482 119.950 0.099 0.000 2.188 138 F HA 0.075 4.574 4.527 -0.047 0.000 0.289 138 F C 2.410 178.276 175.800 0.111 0.000 1.082 138 F CA 0.505 58.578 58.000 0.122 0.000 1.282 138 F CB -0.126 38.971 39.000 0.162 0.000 1.060 138 F HN -0.223 nan 8.300 nan 0.000 0.493 139 R N 0.387 121.066 120.500 0.298 0.000 2.127 139 R HA -0.140 4.172 4.340 -0.048 0.000 0.238 139 R C 2.226 178.609 176.300 0.138 0.000 1.134 139 R CA 1.572 57.794 56.100 0.203 0.000 0.975 139 R CB -0.715 29.687 30.300 0.170 0.000 0.865 139 R HN 0.358 nan 8.270 nan 0.000 0.447 140 S N 0.952 116.714 115.700 0.104 0.000 2.481 140 S HA -0.053 4.388 4.470 -0.048 0.000 0.231 140 S C 1.502 176.139 174.600 0.063 0.000 0.996 140 S CA 0.573 58.813 58.200 0.067 0.000 0.942 140 S CB -0.337 62.886 63.200 0.038 0.000 0.768 140 S HN 0.500 nan 8.310 nan 0.000 0.520 141 I N -1.797 118.818 120.570 0.076 0.000 3.399 141 I HA 0.513 4.654 4.170 -0.048 0.000 0.345 141 I C 0.121 176.306 176.117 0.113 0.000 1.512 141 I CA -0.601 60.742 61.300 0.071 0.000 1.047 141 I CB -0.677 37.344 38.000 0.034 0.000 1.552 141 I HN 0.079 nan 8.210 nan 0.000 0.494 142 N N 1.336 120.116 118.700 0.133 0.000 2.725 142 N HA -0.175 4.537 4.740 -0.048 0.000 0.249 142 N C -0.923 174.726 175.510 0.232 0.000 1.103 142 N CA 1.472 54.619 53.050 0.162 0.000 0.707 142 N CB -1.135 37.439 38.487 0.145 0.000 1.043 142 N HN 0.699 nan 8.380 nan 0.000 0.553 143 T N 0.500 115.211 114.554 0.260 0.000 2.848 143 T HA 0.421 4.743 4.350 -0.048 0.000 0.285 143 T C -0.520 174.360 174.700 0.300 0.000 0.995 143 T CA -0.830 61.470 62.100 0.332 0.000 0.970 143 T CB 1.998 71.120 68.868 0.424 0.000 0.976 143 T HN 0.033 nan 8.240 nan 0.000 0.441 144 E N 1.494 121.836 120.200 0.236 0.000 2.243 144 E HA 0.711 5.032 4.350 -0.048 0.000 0.260 144 E C -0.767 175.827 176.600 -0.011 0.000 0.985 144 E CA -0.848 55.646 56.400 0.157 0.000 0.858 144 E CB 2.266 32.124 29.700 0.264 0.000 1.210 144 E HN 0.302 nan 8.360 nan 0.000 0.411 145 V N 0.962 120.833 119.914 -0.072 0.000 2.638 145 V HA 0.400 4.491 4.120 -0.048 0.000 0.306 145 V C -0.477 175.506 176.094 -0.184 0.000 1.052 145 V CA -0.831 61.360 62.300 -0.182 0.000 0.885 145 V CB 2.050 33.731 31.823 -0.237 0.000 0.999 145 V HN 0.355 nan 8.190 nan 0.000 0.424 146 V N 3.171 122.935 119.914 -0.251 0.000 2.656 146 V HA 0.882 4.973 4.120 -0.048 0.000 0.307 146 V C 0.164 175.888 176.094 -0.617 0.000 1.051 146 V CA -0.452 61.672 62.300 -0.293 0.000 0.893 146 V CB 1.984 33.699 31.823 -0.181 0.000 0.999 146 V HN 1.052 nan 8.190 nan 0.000 0.426 147 A N 3.041 125.412 122.820 -0.748 0.000 2.320 147 A HA 0.864 5.155 4.320 -0.048 0.000 0.334 147 A C -0.638 176.535 177.584 -0.685 0.000 1.147 147 A CA -0.483 50.886 52.037 -1.113 0.000 0.820 147 A CB 1.573 19.973 19.000 -1.000 0.000 1.218 147 A HN 1.110 nan 8.150 nan 0.000 0.482 148 C N 1.631 120.481 119.300 -0.749 0.000 2.701 148 C HA 0.855 5.286 4.460 -0.048 0.000 0.336 148 C C -0.066 174.518 174.990 -0.677 0.000 1.123 148 C CA 0.322 58.938 59.018 -0.671 0.000 1.326 148 C CB 0.594 27.693 27.740 -1.068 0.000 1.833 148 C HN 1.542 nan 8.230 nan 0.000 0.473 149 S N 3.027 118.428 115.700 -0.498 0.000 2.697 149 S HA 0.570 5.011 4.470 -0.048 0.000 0.289 149 S C 0.643 175.175 174.600 -0.115 0.000 1.149 149 S CA 0.062 57.984 58.200 -0.462 0.000 0.850 149 S CB 1.021 63.721 63.200 -0.833 0.000 1.151 149 S HN 1.942 nan 8.310 nan 0.000 0.491 150 V N -1.585 118.300 119.914 -0.048 0.000 3.305 150 V HA 0.125 4.216 4.120 -0.048 0.000 0.269 150 V C 0.326 176.427 176.094 0.012 0.000 1.157 150 V CA 0.686 63.023 62.300 0.063 0.000 1.157 150 V CB -1.366 30.547 31.823 0.151 0.000 0.772 150 V HN 0.735 nan 8.190 nan 0.000 0.498 151 D N 2.260 122.618 120.400 -0.070 0.000 2.368 151 D HA 0.203 4.814 4.640 -0.048 0.000 0.240 151 D C 0.697 176.804 176.300 -0.322 0.000 1.169 151 D CA 0.909 54.824 54.000 -0.143 0.000 0.906 151 D CB 1.501 42.230 40.800 -0.118 0.000 1.187 151 D HN 0.616 nan 8.370 nan 0.000 0.435 152 S N 0.528 116.091 115.700 -0.228 0.000 2.600 152 S HA -0.056 4.386 4.470 -0.048 0.000 0.265 152 S C 1.305 175.635 174.600 -0.450 0.000 1.325 152 S CA -0.529 57.533 58.200 -0.230 0.000 1.002 152 S CB 1.348 64.564 63.200 0.027 0.000 0.921 152 S HN 0.493 nan 8.310 nan 0.000 0.554 153 Q N 0.980 120.491 119.800 -0.482 0.000 2.226 153 Q HA -0.145 4.166 4.340 -0.048 0.000 0.204 153 Q C 1.436 177.234 176.000 -0.337 0.000 0.975 153 Q CA 1.570 57.056 55.803 -0.528 0.000 0.866 153 Q CB -0.804 27.383 28.738 -0.920 0.000 0.915 153 Q HN 0.795 nan 8.270 nan 0.000 0.440 154 F N 2.102 121.998 119.950 -0.090 0.000 2.163 154 F HA -0.043 4.459 4.527 -0.043 0.000 0.297 154 F C 2.541 178.455 175.800 0.190 0.000 1.094 154 F CA 1.573 59.662 58.000 0.148 0.000 1.290 154 F CB -0.806 38.244 39.000 0.083 0.000 1.017 154 F HN 0.021 nan 8.300 nan 0.000 0.483 155 T N -1.476 113.249 114.554 0.286 0.000 2.777 155 T HA -0.165 4.156 4.350 -0.048 0.000 0.266 155 T C 1.721 176.646 174.700 0.376 0.000 1.040 155 T CA 1.541 63.823 62.100 0.303 0.000 1.141 155 T CB -0.382 68.598 68.868 0.188 0.000 0.868 155 T HN 0.190 nan 8.240 nan 0.000 0.444 156 H N 0.806 120.013 119.070 0.227 0.000 2.289 156 H HA -0.044 4.482 4.556 -0.051 0.000 0.296 156 H C 2.197 177.675 175.328 0.250 0.000 1.091 156 H CA 1.139 57.336 56.048 0.248 0.000 1.274 156 H CB -0.914 28.951 29.762 0.170 0.000 1.364 156 H HN 0.156 nan 8.280 nan 0.000 0.490 157 L N 0.631 122.089 121.223 0.393 0.000 2.046 157 L HA -0.048 4.264 4.340 -0.048 0.000 0.208 157 L C 2.462 179.495 176.870 0.272 0.000 1.077 157 L CA 1.842 56.857 54.840 0.293 0.000 0.747 157 L CB -1.041 41.202 42.059 0.307 0.000 0.896 157 L HN 0.229 nan 8.230 nan 0.000 0.432 158 A N -1.499 121.531 122.820 0.349 0.000 1.940 158 A HA -0.277 4.014 4.320 -0.048 0.000 0.219 158 A C 2.128 179.981 177.584 0.448 0.000 1.176 158 A CA 1.770 54.039 52.037 0.388 0.000 0.631 158 A CB -1.332 17.936 19.000 0.447 0.000 0.814 158 A HN 0.713 nan 8.150 nan 0.000 0.446 159 W N 0.468 121.812 121.300 0.074 0.000 2.409 159 W HA -0.037 4.593 4.660 -0.050 0.000 0.299 159 W C 1.851 178.279 176.519 -0.152 0.000 1.203 159 W CA 1.010 58.157 57.345 -0.330 0.000 1.298 159 W CB -0.537 28.555 29.460 -0.613 0.000 1.127 159 W HN 0.313 nan 8.180 nan 0.000 0.528 160 I N 1.079 121.654 120.570 0.008 0.000 2.208 160 I HA -0.365 3.776 4.170 -0.048 0.000 0.245 160 I C 1.516 177.612 176.117 -0.035 0.000 1.097 160 I CA 1.467 62.709 61.300 -0.097 0.000 1.363 160 I CB -0.682 37.298 38.000 -0.032 0.000 1.051 160 I HN -0.106 nan 8.210 nan 0.000 0.413 161 N N 0.451 119.187 118.700 0.061 0.000 2.515 161 N HA -0.005 4.706 4.740 -0.048 0.000 0.191 161 N C -0.055 175.516 175.510 0.102 0.000 1.182 161 N CA 0.480 53.576 53.050 0.077 0.000 0.879 161 N CB -0.167 38.385 38.487 0.108 0.000 0.984 161 N HN 0.249 nan 8.380 nan 0.000 0.453 162 T N 2.262 116.878 114.554 0.104 0.000 2.767 162 T HA 0.330 4.651 4.350 -0.048 0.000 0.284 162 T C -2.514 172.213 174.700 0.045 0.000 0.973 162 T CA -1.494 60.691 62.100 0.142 0.000 0.996 162 T CB 2.129 71.181 68.868 0.306 0.000 0.927 162 T HN -0.087 nan 8.240 nan 0.000 0.456 163 P HA 0.157 nan 4.420 nan 0.000 0.267 163 P C 0.848 178.150 177.300 0.003 0.000 1.200 163 P CA -0.210 62.901 63.100 0.018 0.000 0.772 163 P CB 0.661 32.383 31.700 0.036 0.000 0.855 164 R N 2.229 122.709 120.500 -0.033 0.000 2.117 164 R HA -0.176 4.135 4.340 -0.048 0.000 0.243 164 R C 1.875 178.179 176.300 0.007 0.000 1.143 164 R CA 1.573 57.648 56.100 -0.042 0.000 0.968 164 R CB -0.265 30.002 30.300 -0.056 0.000 0.863 164 R HN 0.473 nan 8.270 nan 0.000 0.444 165 R N 0.322 120.835 120.500 0.022 0.000 2.280 165 R HA -0.077 4.235 4.340 -0.048 0.000 0.207 165 R C 1.347 177.686 176.300 0.065 0.000 1.043 165 R CA 0.810 56.933 56.100 0.038 0.000 1.006 165 R CB 0.130 30.448 30.300 0.030 0.000 0.885 165 R HN 0.359 nan 8.270 nan 0.000 0.467 166 Q N -0.754 119.097 119.800 0.085 0.000 2.247 166 Q HA 0.174 4.486 4.340 -0.048 0.000 0.204 166 Q C 0.440 176.548 176.000 0.180 0.000 0.872 166 Q CA 0.325 56.205 55.803 0.128 0.000 0.951 166 Q CB 1.487 30.308 28.738 0.139 0.000 1.099 166 Q HN 0.443 nan 8.270 nan 0.000 0.501 167 G N 0.494 109.384 108.800 0.151 0.000 2.132 167 G HA2 -0.223 3.709 3.960 -0.048 0.000 0.234 167 G HA3 -0.223 3.709 3.960 -0.048 0.000 0.234 167 G C 0.332 175.368 174.900 0.228 0.000 0.989 167 G CA -0.258 44.960 45.100 0.197 0.000 0.676 167 G HN 0.508 nan 8.290 nan 0.000 0.522 168 G N -1.285 107.558 108.800 0.072 0.000 2.543 168 G HA2 0.629 4.560 3.960 -0.048 0.000 0.290 168 G HA3 0.629 4.560 3.960 -0.048 0.000 0.290 168 G C 1.085 175.684 174.900 -0.502 0.000 1.310 168 G CA -0.331 44.646 45.100 -0.206 0.000 1.025 168 G HN 0.463 nan 8.290 nan 0.000 0.502 169 L N 0.048 120.837 121.223 -0.723 0.000 2.408 169 L HA 0.282 4.593 4.340 -0.048 0.000 0.215 169 L C 1.783 178.459 176.870 -0.323 0.000 1.081 169 L CA 0.661 55.129 54.840 -0.619 0.000 0.840 169 L CB -0.747 40.834 42.059 -0.798 0.000 1.002 169 L HN 0.944 nan 8.230 nan 0.000 0.468 170 G N 0.745 109.404 108.800 -0.235 0.000 2.692 170 G HA2 -0.241 3.690 3.960 -0.048 0.000 0.248 170 G HA3 -0.241 3.690 3.960 -0.048 0.000 0.248 170 G C -2.556 172.266 174.900 -0.131 0.000 1.340 170 G CA -0.888 44.132 45.100 -0.134 0.000 0.896 170 G HN 0.077 nan 8.290 nan 0.000 0.570 171 P HA 0.484 nan 4.420 nan 0.000 0.265 171 P C -0.246 177.004 177.300 -0.084 0.000 1.193 171 P CA 0.190 63.248 63.100 -0.070 0.000 0.765 171 P CB 0.870 32.543 31.700 -0.044 0.000 0.823 172 I N 2.531 123.053 120.570 -0.080 0.000 2.656 172 I HA 0.296 4.437 4.170 -0.048 0.000 0.292 172 I C 0.546 176.635 176.117 -0.047 0.000 1.144 172 I CA -0.589 60.661 61.300 -0.083 0.000 1.038 172 I CB 2.037 39.952 38.000 -0.142 0.000 1.244 172 I HN 0.180 nan 8.210 nan 0.000 0.420 173 R N 5.598 126.084 120.500 -0.022 0.000 2.362 173 R HA 0.408 4.720 4.340 -0.048 0.000 0.227 173 R C -0.157 176.150 176.300 0.011 0.000 0.905 173 R CA 0.078 56.180 56.100 0.004 0.000 1.067 173 R CB 0.066 30.380 30.300 0.024 0.000 1.078 173 R HN 0.447 nan 8.270 nan 0.000 0.516 174 I N 3.162 123.724 120.570 -0.013 0.000 2.371 174 I HA 0.172 4.313 4.170 -0.048 0.000 0.290 174 I C -2.149 173.932 176.117 -0.059 0.000 1.028 174 I CA -2.409 58.874 61.300 -0.030 0.000 1.345 174 I CB 1.210 39.181 38.000 -0.048 0.000 1.407 174 I HN -0.305 nan 8.210 nan 0.000 0.501 175 P HA 0.089 nan 4.420 nan 0.000 0.265 175 P C -0.906 176.319 177.300 -0.125 0.000 1.193 175 P CA 0.068 63.150 63.100 -0.030 0.000 0.765 175 P CB 0.357 32.087 31.700 0.050 0.000 0.823 176 L N 3.855 125.003 121.223 -0.126 0.000 2.283 176 L HA 0.318 4.629 4.340 -0.048 0.000 0.281 176 L C 0.152 176.964 176.870 -0.098 0.000 1.033 176 L CA -0.998 53.691 54.840 -0.252 0.000 0.848 176 L CB 0.667 42.443 42.059 -0.471 0.000 1.226 176 L HN 0.268 nan 8.230 nan 0.000 0.429 177 L N 2.792 123.937 121.223 -0.131 0.000 2.349 177 L HA 0.316 4.627 4.340 -0.048 0.000 0.275 177 L C 0.407 177.333 176.870 0.092 0.000 1.115 177 L CA 0.631 55.428 54.840 -0.072 0.000 0.820 177 L CB 1.670 43.550 42.059 -0.299 0.000 1.135 177 L HN 0.520 nan 8.230 nan 0.000 0.445 178 S N 2.600 118.337 115.700 0.061 0.000 2.480 178 S HA 0.356 4.797 4.470 -0.048 0.000 0.286 178 S C -0.358 174.213 174.600 -0.047 0.000 1.180 178 S CA -0.561 57.623 58.200 -0.026 0.000 1.075 178 S CB 0.627 63.720 63.200 -0.178 0.000 0.996 178 S HN 0.722 nan 8.310 nan 0.000 0.487 179 D N 4.572 124.956 120.400 -0.027 0.000 2.943 179 D HA 0.277 4.888 4.640 -0.048 0.000 0.347 179 D C 1.166 177.497 176.300 0.052 0.000 1.305 179 D CA -0.224 53.789 54.000 0.022 0.000 0.870 179 D CB -0.264 40.580 40.800 0.073 0.000 1.081 179 D HN 0.556 nan 8.370 nan 0.000 0.492 180 L N -0.086 121.125 121.223 -0.020 0.000 2.079 180 L HA -0.153 4.158 4.340 -0.048 0.000 0.210 180 L C 2.431 179.188 176.870 -0.190 0.000 1.081 180 L CA 1.828 56.636 54.840 -0.055 0.000 0.752 180 L CB -0.489 41.525 42.059 -0.076 0.000 0.896 180 L HN 0.368 nan 8.230 nan 0.000 0.433 181 T N -4.802 109.656 114.554 -0.159 0.000 3.035 181 T HA -0.152 4.169 4.350 -0.048 0.000 0.268 181 T C 0.810 175.327 174.700 -0.306 0.000 1.109 181 T CA 1.035 62.987 62.100 -0.246 0.000 1.119 181 T CB -0.400 68.399 68.868 -0.116 0.000 0.900 181 T HN 0.624 nan 8.240 nan 0.000 0.503 182 H N -1.283 117.694 119.070 -0.155 0.000 3.642 182 H HA -0.194 4.333 4.556 -0.049 0.000 0.185 182 H C 1.419 176.615 175.328 -0.220 0.000 0.992 182 H CA 0.544 56.419 56.048 -0.289 0.000 1.216 182 H CB -1.555 27.790 29.762 -0.696 0.000 1.055 182 H HN 0.346 nan 8.280 nan 0.000 0.351 183 Q N 1.304 121.104 119.800 -0.000 0.000 2.119 183 Q HA 0.001 4.313 4.340 -0.048 0.000 0.201 183 Q C 2.073 178.131 176.000 0.096 0.000 0.972 183 Q CA 2.007 57.826 55.803 0.026 0.000 0.847 183 Q CB -0.051 28.710 28.738 0.040 0.000 0.903 183 Q HN 0.731 nan 8.270 nan 0.000 0.433 184 I N -0.711 119.942 120.570 0.138 0.000 2.202 184 I HA -0.245 3.896 4.170 -0.048 0.000 0.242 184 I C 2.134 178.411 176.117 0.266 0.000 1.091 184 I CA 1.099 62.552 61.300 0.254 0.000 1.368 184 I CB -0.347 37.781 38.000 0.213 0.000 1.058 184 I HN 0.056 nan 8.210 nan 0.000 0.410 185 S N 0.749 116.518 115.700 0.115 0.000 2.370 185 S HA -0.206 4.235 4.470 -0.048 0.000 0.226 185 S C 1.970 176.527 174.600 -0.071 0.000 1.033 185 S CA 1.426 59.529 58.200 -0.163 0.000 1.011 185 S CB -0.242 62.910 63.200 -0.081 0.000 0.852 185 S HN 0.364 nan 8.310 nan 0.000 0.457 186 K N 0.780 121.172 120.400 -0.012 0.000 2.097 186 K HA -0.091 4.200 4.320 -0.048 0.000 0.206 186 K C 1.598 178.225 176.600 0.046 0.000 1.049 186 K CA 1.380 57.678 56.287 0.019 0.000 0.933 186 K CB -0.214 32.270 32.500 -0.026 0.000 0.717 186 K HN 0.206 nan 8.250 nan 0.000 0.442 187 D N -0.210 120.246 120.400 0.093 0.000 2.178 187 D HA -0.136 4.475 4.640 -0.048 0.000 0.201 187 D C 1.188 177.471 176.300 -0.029 0.000 0.980 187 D CA 1.204 55.251 54.000 0.079 0.000 0.842 187 D CB -0.023 40.881 40.800 0.173 0.000 0.948 187 D HN 0.233 nan 8.370 nan 0.000 0.472 188 Y N -0.358 119.903 120.300 -0.065 0.000 2.466 188 Y HA 0.269 4.788 4.550 -0.053 0.000 0.272 188 Y C 1.724 177.582 175.900 -0.069 0.000 1.169 188 Y CA 0.311 58.310 58.100 -0.169 0.000 1.285 188 Y CB 0.457 38.698 38.460 -0.366 0.000 1.078 188 Y HN -0.004 nan 8.280 nan 0.000 0.523 189 G N 0.510 109.335 108.800 0.042 0.000 2.176 189 G HA2 -0.291 3.641 3.960 -0.048 0.000 0.252 189 G HA3 -0.291 3.641 3.960 -0.048 0.000 0.252 189 G C 0.706 175.634 174.900 0.045 0.000 1.024 189 G CA 0.695 45.829 45.100 0.057 0.000 0.755 189 G HN 0.610 nan 8.290 nan 0.000 0.507 190 V N -3.601 116.289 119.914 -0.041 0.000 3.528 190 V HA 0.567 4.658 4.120 -0.048 0.000 0.294 190 V C 0.766 176.796 176.094 -0.107 0.000 1.404 190 V CA -0.149 62.090 62.300 -0.101 0.000 1.065 190 V CB -0.281 31.387 31.823 -0.259 0.000 0.904 190 V HN 0.583 nan 8.190 nan 0.000 0.435 191 Y N 2.097 122.283 120.300 -0.190 0.000 2.335 191 Y HA 0.628 5.151 4.550 -0.046 0.000 0.331 191 Y C -0.052 175.751 175.900 -0.162 0.000 1.094 191 Y CA -1.184 56.799 58.100 -0.196 0.000 1.253 191 Y CB 0.944 39.300 38.460 -0.175 0.000 1.203 191 Y HN 0.219 nan 8.280 nan 0.000 0.508 192 L N 7.273 127.976 121.223 -0.867 0.000 2.259 192 L HA 0.238 4.550 4.340 -0.048 0.000 0.288 192 L C 1.114 177.426 176.870 -0.929 0.000 1.051 192 L CA -0.429 53.991 54.840 -0.701 0.000 0.824 192 L CB 1.016 42.736 42.059 -0.566 0.000 1.206 192 L HN 0.704 nan 8.230 nan 0.000 0.429 193 E N 1.937 121.819 120.200 -0.531 0.000 2.153 193 E HA -0.209 4.112 4.350 -0.048 0.000 0.194 193 E C 1.282 177.750 176.600 -0.221 0.000 0.988 193 E CA 1.504 57.736 56.400 -0.280 0.000 0.811 193 E CB 0.158 29.832 29.700 -0.042 0.000 0.746 193 E HN 0.789 nan 8.360 nan 0.000 0.466 194 D N -0.292 119.973 120.400 -0.225 0.000 2.224 194 D HA -0.042 4.569 4.640 -0.048 0.000 0.205 194 D C 1.564 177.749 176.300 -0.192 0.000 0.965 194 D CA 0.741 54.646 54.000 -0.158 0.000 0.852 194 D CB -0.245 40.483 40.800 -0.121 0.000 0.947 194 D HN -0.072 nan 8.370 nan 0.000 0.494 195 S N -1.096 114.397 115.700 -0.344 0.000 2.497 195 S HA 0.370 4.811 4.470 -0.048 0.000 0.221 195 S C 1.632 176.019 174.600 -0.355 0.000 1.037 195 S CA 0.286 58.249 58.200 -0.395 0.000 0.920 195 S CB 0.662 63.428 63.200 -0.723 0.000 0.800 195 S HN 0.611 nan 8.310 nan 0.000 0.505 196 G N 2.390 110.927 108.800 -0.439 0.000 2.160 196 G HA2 -0.226 3.706 3.960 -0.048 0.000 0.244 196 G HA3 -0.226 3.706 3.960 -0.048 0.000 0.244 196 G C -0.141 174.683 174.900 -0.127 0.000 1.022 196 G CA 0.713 45.710 45.100 -0.172 0.000 0.741 196 G HN 0.856 nan 8.290 nan 0.000 0.508 197 H N -2.930 115.951 119.070 -0.316 0.000 2.918 197 H HA 0.800 5.326 4.556 -0.049 0.000 0.303 197 H C 0.140 175.323 175.328 -0.241 0.000 1.380 197 H CA -0.219 55.720 56.048 -0.183 0.000 1.134 197 H CB 0.302 30.002 29.762 -0.103 0.000 1.842 197 H HN 0.575 nan 8.280 nan 0.000 0.533 198 T N -0.162 114.464 114.554 0.120 0.000 2.874 198 T HA 0.487 4.808 4.350 -0.048 0.000 0.281 198 T C 0.406 175.181 174.700 0.126 0.000 0.994 198 T CA -0.544 61.572 62.100 0.027 0.000 1.015 198 T CB 0.603 69.467 68.868 -0.006 0.000 1.028 198 T HN 0.686 nan 8.240 nan 0.000 0.523 199 L N -0.463 120.778 121.223 0.030 0.000 2.600 199 L HA 0.556 4.868 4.340 -0.048 0.000 0.221 199 L C 0.682 177.623 176.870 0.119 0.000 1.197 199 L CA -0.988 53.897 54.840 0.075 0.000 0.838 199 L CB -0.346 41.729 42.059 0.026 0.000 1.474 199 L HN 0.603 nan 8.230 nan 0.000 0.514 200 R N 0.238 120.811 120.500 0.121 0.000 2.891 200 R HA 0.442 4.753 4.340 -0.048 0.000 0.248 200 R C -0.256 176.118 176.300 0.124 0.000 1.439 200 R CA 0.065 56.258 56.100 0.156 0.000 1.288 200 R CB -0.289 30.088 30.300 0.128 0.000 1.212 200 R HN 0.882 nan 8.270 nan 0.000 0.605 201 G N 2.508 111.417 108.800 0.182 0.000 2.335 201 G HA2 0.442 4.373 3.960 -0.048 0.000 0.314 201 G HA3 0.442 4.373 3.960 -0.048 0.000 0.314 201 G C -1.012 173.982 174.900 0.157 0.000 1.129 201 G CA -0.494 44.679 45.100 0.120 0.000 0.912 201 G HN 0.385 nan 8.290 nan 0.000 0.443 202 L N 2.144 123.263 121.223 -0.174 0.000 2.362 202 L HA 0.870 5.181 4.340 -0.048 0.000 0.271 202 L C -1.475 175.153 176.870 -0.402 0.000 1.002 202 L CA -1.041 53.750 54.840 -0.082 0.000 0.818 202 L CB 1.664 43.706 42.059 -0.028 0.000 1.298 202 L HN 0.417 nan 8.230 nan 0.000 0.420 203 F N 4.936 124.995 119.950 0.183 0.000 2.547 203 F HA 0.524 5.025 4.527 -0.044 0.000 0.316 203 F C -0.304 175.617 175.800 0.201 0.000 1.121 203 F CA -0.502 57.644 58.000 0.243 0.000 0.911 203 F CB 1.859 41.111 39.000 0.418 0.000 1.179 203 F HN 0.169 nan 8.300 nan 0.000 0.443 204 I N 5.003 125.748 120.570 0.291 0.000 2.330 204 I HA 0.433 4.574 4.170 -0.048 0.000 0.289 204 I C -0.701 175.491 176.117 0.126 0.000 1.001 204 I CA -0.412 61.022 61.300 0.223 0.000 1.193 204 I CB 1.231 39.364 38.000 0.222 0.000 1.345 204 I HN 0.456 nan 8.210 nan 0.000 0.461 205 I N 5.661 126.280 120.570 0.081 0.000 2.406 205 I HA 0.221 4.362 4.170 -0.048 0.000 0.290 205 I C -0.197 175.694 176.117 -0.377 0.000 0.999 205 I CA -0.788 60.476 61.300 -0.060 0.000 1.124 205 I CB 1.663 39.688 38.000 0.042 0.000 1.289 205 I HN 0.569 nan 8.210 nan 0.000 0.441 206 D N 4.384 124.420 120.400 -0.607 0.000 2.414 206 D HA -0.031 4.580 4.640 -0.048 0.000 0.251 206 D C 0.845 176.804 176.300 -0.569 0.000 1.252 206 D CA -0.381 52.912 54.000 -1.177 0.000 0.999 206 D CB 0.529 40.844 40.800 -0.809 0.000 1.093 206 D HN 0.632 nan 8.370 nan 0.000 0.515 207 D N -0.536 119.615 120.400 -0.415 0.000 2.309 207 D HA -0.202 4.409 4.640 -0.048 0.000 0.212 207 D C 0.794 177.054 176.300 -0.066 0.000 0.968 207 D CA 0.843 54.790 54.000 -0.089 0.000 0.882 207 D CB -0.166 40.676 40.800 0.069 0.000 0.918 207 D HN 0.462 nan 8.370 nan 0.000 0.503 208 K N -0.406 119.937 120.400 -0.096 0.000 2.374 208 K HA 0.246 4.537 4.320 -0.048 0.000 0.196 208 K C 1.112 177.670 176.600 -0.071 0.000 1.023 208 K CA 0.420 56.668 56.287 -0.064 0.000 1.103 208 K CB 0.699 33.170 32.500 -0.047 0.000 0.848 208 K HN 0.249 nan 8.250 nan 0.000 0.528 209 G N 1.667 110.410 108.800 -0.094 0.000 2.141 209 G HA2 -0.202 3.730 3.960 -0.048 0.000 0.242 209 G HA3 -0.202 3.730 3.960 -0.048 0.000 0.242 209 G C 0.065 174.928 174.900 -0.063 0.000 0.982 209 G CA -0.324 44.731 45.100 -0.074 0.000 0.662 209 G HN 0.134 nan 8.290 nan 0.000 0.527 210 I N 0.720 121.237 120.570 -0.087 0.000 2.396 210 I HA 0.440 4.582 4.170 -0.048 0.000 0.292 210 I C 0.632 176.708 176.117 -0.070 0.000 0.999 210 I CA -1.481 59.781 61.300 -0.063 0.000 1.310 210 I CB 1.256 39.221 38.000 -0.059 0.000 1.404 210 I HN 0.075 nan 8.210 nan 0.000 0.496 211 L N 7.978 129.193 121.223 -0.012 0.000 2.361 211 L HA 0.232 4.543 4.340 -0.048 0.000 0.278 211 L C 1.120 177.964 176.870 -0.044 0.000 1.113 211 L CA 0.527 55.387 54.840 0.032 0.000 0.849 211 L CB 0.113 42.240 42.059 0.113 0.000 1.155 211 L HN 0.445 nan 8.230 nan 0.000 0.452 212 R N 2.234 122.645 120.500 -0.149 0.000 2.250 212 R HA 0.317 4.628 4.340 -0.048 0.000 0.194 212 R C -0.139 175.982 176.300 -0.298 0.000 0.927 212 R CA 0.214 56.060 56.100 -0.423 0.000 1.052 212 R CB 0.111 29.794 30.300 -1.029 0.000 1.055 212 R HN 0.616 nan 8.270 nan 0.000 0.537 213 Q N 0.340 120.099 119.800 -0.069 0.000 2.386 213 Q HA 0.445 4.756 4.340 -0.048 0.000 0.274 213 Q C -1.601 174.446 176.000 0.078 0.000 1.011 213 Q CA -0.395 55.455 55.803 0.078 0.000 0.867 213 Q CB 2.505 31.356 28.738 0.188 0.000 1.409 213 Q HN 0.063 nan 8.270 nan 0.000 0.395 214 I N 1.931 122.517 120.570 0.027 0.000 2.466 214 I HA 0.389 4.530 4.170 -0.048 0.000 0.289 214 I C -0.539 175.498 176.117 -0.134 0.000 1.026 214 I CA -0.531 60.675 61.300 -0.157 0.000 1.078 214 I CB 2.461 40.414 38.000 -0.079 0.000 1.249 214 I HN 0.365 nan 8.210 nan 0.000 0.429 215 T N 7.320 121.744 114.554 -0.218 0.000 2.815 215 T HA 0.580 4.901 4.350 -0.048 0.000 0.289 215 T C -0.419 174.200 174.700 -0.136 0.000 1.000 215 T CA -0.420 61.615 62.100 -0.107 0.000 0.958 215 T CB 0.851 69.696 68.868 -0.039 0.000 0.944 215 T HN 0.272 nan 8.240 nan 0.000 0.442 216 L N 4.055 125.234 121.223 -0.074 0.000 2.319 216 L HA 0.559 4.870 4.340 -0.048 0.000 0.281 216 L C -0.372 176.497 176.870 -0.002 0.000 1.005 216 L CA -1.026 53.790 54.840 -0.040 0.000 0.828 216 L CB 1.195 43.238 42.059 -0.026 0.000 1.227 216 L HN 0.427 nan 8.230 nan 0.000 0.415 217 N N 1.294 120.004 118.700 0.017 0.000 2.405 217 N HA 0.251 4.962 4.740 -0.048 0.000 0.299 217 N C -0.585 174.949 175.510 0.040 0.000 1.075 217 N CA -0.592 52.475 53.050 0.030 0.000 0.884 217 N CB 1.514 40.024 38.487 0.039 0.000 1.194 217 N HN 0.465 nan 8.380 nan 0.000 0.491 218 D N 0.565 120.986 120.400 0.035 0.000 2.362 218 D HA 0.045 4.656 4.640 -0.048 0.000 0.238 218 D C 1.376 177.712 176.300 0.060 0.000 1.212 218 D CA -0.016 54.009 54.000 0.040 0.000 0.902 218 D CB 0.799 41.617 40.800 0.030 0.000 1.180 218 D HN 0.378 nan 8.370 nan 0.000 0.445 219 L N 1.945 123.212 121.223 0.073 0.000 2.079 219 L HA -0.097 4.214 4.340 -0.048 0.000 0.210 219 L C -0.532 176.395 176.870 0.095 0.000 1.081 219 L CA 0.818 55.717 54.840 0.099 0.000 0.752 219 L CB -1.523 40.608 42.059 0.119 0.000 0.896 219 L HN 0.503 nan 8.230 nan 0.000 0.433 220 P HA 0.033 nan 4.420 nan 0.000 0.245 220 P C -0.007 177.329 177.300 0.060 0.000 1.212 220 P CA 0.765 63.906 63.100 0.069 0.000 0.774 220 P CB 0.311 32.038 31.700 0.045 0.000 0.999 221 V N 0.269 120.217 119.914 0.057 0.000 2.443 221 V HA 0.538 4.629 4.120 -0.048 0.000 0.293 221 V C 0.829 176.951 176.094 0.047 0.000 1.021 221 V CA -0.880 61.447 62.300 0.044 0.000 0.848 221 V CB 1.440 33.281 31.823 0.031 0.000 0.998 221 V HN 0.041 nan 8.190 nan 0.000 0.424 222 G N 4.083 112.908 108.800 0.042 0.000 2.569 222 G HA2 0.421 4.352 3.960 -0.048 0.000 0.249 222 G HA3 0.421 4.352 3.960 -0.048 0.000 0.249 222 G C 0.009 174.918 174.900 0.014 0.000 1.216 222 G CA -0.369 44.752 45.100 0.034 0.000 0.845 222 G HN 0.664 nan 8.290 nan 0.000 0.568 223 R N -0.688 119.816 120.500 0.006 0.000 2.574 223 R HA 0.513 4.824 4.340 -0.048 0.000 0.266 223 R C 0.155 176.431 176.300 -0.040 0.000 1.157 223 R CA -0.336 55.763 56.100 -0.000 0.000 1.187 223 R CB 0.815 31.124 30.300 0.015 0.000 1.179 223 R HN 0.479 nan 8.270 nan 0.000 0.600 224 S N -0.482 115.199 115.700 -0.033 0.000 2.552 224 S HA 0.193 4.635 4.470 -0.048 0.000 0.314 224 S C 0.804 175.331 174.600 -0.121 0.000 1.099 224 S CA -0.852 57.302 58.200 -0.077 0.000 1.070 224 S CB 1.537 64.720 63.200 -0.027 0.000 0.998 224 S HN 0.367 nan 8.310 nan 0.000 0.474 225 V N 4.416 124.151 119.914 -0.298 0.000 2.453 225 V HA -0.065 4.027 4.120 -0.048 0.000 0.247 225 V C 2.035 178.099 176.094 -0.049 0.000 1.048 225 V CA 1.753 63.834 62.300 -0.365 0.000 1.049 225 V CB -0.642 30.852 31.823 -0.548 0.000 0.672 225 V HN 0.772 nan 8.190 nan 0.000 0.457 226 D N 0.096 120.455 120.400 -0.067 0.000 2.106 226 D HA -0.217 4.394 4.640 -0.048 0.000 0.191 226 D C 2.209 178.522 176.300 0.022 0.000 0.997 226 D CA 1.806 55.786 54.000 -0.032 0.000 0.834 226 D CB -0.157 40.617 40.800 -0.044 0.000 0.956 226 D HN 0.496 nan 8.370 nan 0.000 0.448 227 E N 0.031 120.254 120.200 0.038 0.000 2.106 227 E HA -0.103 4.218 4.350 -0.048 0.000 0.192 227 E C 1.886 178.575 176.600 0.149 0.000 0.984 227 E CA 1.433 57.880 56.400 0.078 0.000 0.806 227 E CB -0.352 29.387 29.700 0.065 0.000 0.750 227 E HN 0.141 nan 8.360 nan 0.000 0.458 228 T N 1.047 115.725 114.554 0.207 0.000 2.708 228 T HA -0.139 4.182 4.350 -0.048 0.000 0.266 228 T C 1.704 176.642 174.700 0.395 0.000 1.037 228 T CA 1.198 63.504 62.100 0.344 0.000 1.146 228 T CB -0.405 68.762 68.868 0.499 0.000 0.865 228 T HN 0.133 nan 8.240 nan 0.000 0.435 229 L N 1.447 122.857 121.223 0.312 0.000 2.012 229 L HA -0.037 4.274 4.340 -0.048 0.000 0.210 229 L C 2.559 179.489 176.870 0.101 0.000 1.073 229 L CA 1.796 56.685 54.840 0.081 0.000 0.748 229 L CB -0.546 41.406 42.059 -0.177 0.000 0.891 229 L HN 0.079 nan 8.230 nan 0.000 0.431 230 R N -0.747 119.818 120.500 0.107 0.000 2.083 230 R HA -0.183 4.129 4.340 -0.048 0.000 0.237 230 R C 2.320 178.745 176.300 0.209 0.000 1.137 230 R CA 2.053 58.238 56.100 0.141 0.000 0.951 230 R CB -0.401 29.960 30.300 0.103 0.000 0.851 230 R HN 0.448 nan 8.270 nan 0.000 0.434 231 L N -0.002 121.346 121.223 0.209 0.000 2.017 231 L HA -0.176 4.135 4.340 -0.048 0.000 0.208 231 L C 2.507 179.570 176.870 0.322 0.000 1.073 231 L CA 1.038 56.023 54.840 0.240 0.000 0.745 231 L CB -0.426 41.829 42.059 0.326 0.000 0.894 231 L HN 0.072 nan 8.230 nan 0.000 0.432 232 V N -0.355 119.753 119.914 0.322 0.000 2.287 232 V HA -0.357 3.734 4.120 -0.048 0.000 0.248 232 V C 2.491 178.636 176.094 0.085 0.000 1.053 232 V CA 1.890 64.328 62.300 0.230 0.000 1.027 232 V CB -0.627 31.349 31.823 0.255 0.000 0.646 232 V HN 0.503 nan 8.190 nan 0.000 0.447 233 Q N -0.338 119.545 119.800 0.138 0.000 2.061 233 Q HA -0.216 4.096 4.340 -0.048 0.000 0.204 233 Q C 2.428 178.518 176.000 0.151 0.000 0.984 233 Q CA 1.958 57.877 55.803 0.194 0.000 0.846 233 Q CB -0.465 28.455 28.738 0.302 0.000 0.902 233 Q HN 0.692 nan 8.270 nan 0.000 0.421 234 A N 0.306 123.147 122.820 0.035 0.000 1.877 234 A HA -0.179 4.113 4.320 -0.048 0.000 0.216 234 A C 1.791 179.151 177.584 -0.374 0.000 1.186 234 A CA 1.293 53.024 52.037 -0.510 0.000 0.620 234 A CB -0.779 17.934 19.000 -0.479 0.000 0.822 234 A HN 0.310 nan 8.150 nan 0.000 0.443 235 F N 0.267 120.185 119.950 -0.054 0.000 2.134 235 F HA -0.165 4.335 4.527 -0.045 0.000 0.299 235 F C 2.754 178.553 175.800 -0.002 0.000 1.097 235 F CA 1.740 59.755 58.000 0.025 0.000 1.264 235 F CB -0.567 38.549 39.000 0.193 0.000 1.001 235 F HN 0.308 nan 8.300 nan 0.000 0.479 236 Q N -1.459 118.352 119.800 0.019 0.000 2.124 236 Q HA -0.250 4.061 4.340 -0.048 0.000 0.202 236 Q C 2.056 178.089 176.000 0.054 0.000 0.977 236 Q CA 1.781 57.568 55.803 -0.027 0.000 0.850 236 Q CB -0.533 28.127 28.738 -0.129 0.000 0.901 236 Q HN 0.510 nan 8.270 nan 0.000 0.429 237 Y N 1.538 121.808 120.300 -0.050 0.000 2.133 237 Y HA -0.254 4.267 4.550 -0.048 0.000 0.287 237 Y C 2.739 178.649 175.900 0.017 0.000 1.134 237 Y CA 2.049 60.159 58.100 0.016 0.000 1.133 237 Y CB -0.360 38.001 38.460 -0.164 0.000 0.987 237 Y HN 0.219 nan 8.280 nan 0.000 0.502 238 T N -2.585 112.004 114.554 0.058 0.000 2.833 238 T HA -0.169 4.153 4.350 -0.048 0.000 0.269 238 T C 1.530 176.241 174.700 0.018 0.000 1.054 238 T CA 1.486 63.598 62.100 0.020 0.000 1.135 238 T CB -0.532 68.317 68.868 -0.032 0.000 0.869 238 T HN 0.250 nan 8.240 nan 0.000 0.466 239 D N 1.540 121.975 120.400 0.058 0.000 2.123 239 D HA -0.072 4.539 4.640 -0.048 0.000 0.196 239 D C 2.028 178.293 176.300 -0.059 0.000 0.992 239 D CA 1.292 55.324 54.000 0.053 0.000 0.833 239 D CB -0.245 40.632 40.800 0.128 0.000 0.954 239 D HN 0.557 nan 8.370 nan 0.000 0.455 240 K N -0.727 119.566 120.400 -0.179 0.000 2.186 240 K HA -0.066 4.225 4.320 -0.048 0.000 0.202 240 K C 1.539 177.813 176.600 -0.543 0.000 1.052 240 K CA 0.910 56.960 56.287 -0.395 0.000 0.965 240 K CB 0.257 32.406 32.500 -0.585 0.000 0.746 240 K HN 0.230 nan 8.250 nan 0.000 0.457 241 H N -2.041 116.877 119.070 -0.253 0.000 2.855 241 H HA 0.188 4.716 4.556 -0.047 0.000 0.259 241 H C 1.246 176.505 175.328 -0.115 0.000 0.972 241 H CA 0.845 56.751 56.048 -0.237 0.000 1.213 241 H CB 1.459 30.954 29.762 -0.446 0.000 1.451 241 H HN 0.471 nan 8.280 nan 0.000 0.484 242 G N 1.557 110.364 108.800 0.011 0.000 2.245 242 G HA2 -0.299 3.632 3.960 -0.048 0.000 0.264 242 G HA3 -0.299 3.632 3.960 -0.048 0.000 0.264 242 G C 0.270 175.187 174.900 0.029 0.000 0.985 242 G CA 0.562 45.673 45.100 0.019 0.000 0.625 242 G HN 0.453 nan 8.290 nan 0.000 0.536 243 E N 0.011 120.242 120.200 0.051 0.000 2.392 243 E HA 0.470 4.791 4.350 -0.048 0.000 0.256 243 E C 0.681 177.276 176.600 -0.008 0.000 1.145 243 E CA 0.083 56.503 56.400 0.034 0.000 0.929 243 E CB 1.572 31.320 29.700 0.079 0.000 0.998 243 E HN 0.824 nan 8.360 nan 0.000 0.442 244 V N -1.907 117.961 119.914 -0.076 0.000 2.919 244 V HA 0.462 4.553 4.120 -0.048 0.000 0.316 244 V C -0.550 175.390 176.094 -0.256 0.000 1.077 244 V CA -1.046 61.166 62.300 -0.146 0.000 0.977 244 V CB 1.619 33.376 31.823 -0.109 0.000 1.039 244 V HN 0.722 nan 8.190 nan 0.000 0.441 245 C N 4.390 123.484 119.300 -0.343 0.000 2.239 245 C HA 0.641 5.072 4.460 -0.048 0.000 0.325 245 C C -1.735 173.116 174.990 -0.232 0.000 1.231 245 C CA -0.580 58.159 59.018 -0.465 0.000 1.652 245 C CB 0.001 27.264 27.740 -0.794 0.000 2.284 245 C HN 0.868 nan 8.230 nan 0.000 0.499 246 P HA 0.193 nan 4.420 nan 0.000 0.271 246 P C -0.187 177.128 177.300 0.025 0.000 1.238 246 P CA -0.003 63.049 63.100 -0.081 0.000 0.794 246 P CB 0.455 32.114 31.700 -0.067 0.000 0.959 247 A N 1.212 124.054 122.820 0.036 0.000 2.584 247 A HA 0.343 4.634 4.320 -0.048 0.000 0.239 247 A C 1.538 179.169 177.584 0.079 0.000 1.043 247 A CA 0.788 52.858 52.037 0.055 0.000 0.756 247 A CB -1.561 17.473 19.000 0.057 0.000 0.963 247 A HN 0.940 nan 8.150 nan 0.000 0.511 248 G N 0.973 109.821 108.800 0.079 0.000 2.168 248 G HA2 -0.313 3.618 3.960 -0.048 0.000 0.263 248 G HA3 -0.313 3.618 3.960 -0.048 0.000 0.263 248 G C 0.257 175.205 174.900 0.080 0.000 0.977 248 G CA 0.520 45.659 45.100 0.065 0.000 0.659 248 G HN 1.750 nan 8.290 nan 0.000 0.533 249 W N 1.859 123.111 121.300 -0.081 0.000 2.314 249 W HA 0.467 5.098 4.660 -0.048 0.000 0.339 249 W C 0.544 176.995 176.519 -0.115 0.000 1.293 249 W CA 0.662 57.938 57.345 -0.115 0.000 1.288 249 W CB 0.420 29.784 29.460 -0.160 0.000 1.186 249 W HN 0.202 nan 8.180 nan 0.000 0.566 250 K N 6.401 126.220 120.400 -0.967 0.000 2.444 250 K HA 0.390 4.682 4.320 -0.048 0.000 0.252 250 K C -2.479 172.991 176.600 -1.883 0.000 0.993 250 K CA -2.124 53.493 56.287 -1.118 0.000 0.847 250 K CB 1.576 33.766 32.500 -0.517 0.000 1.340 250 K HN 0.092 nan 8.250 nan 0.000 0.446 251 P HA -0.087 nan 4.420 nan 0.000 0.261 251 P C 0.491 177.431 177.300 -0.600 0.000 1.173 251 P CA 1.276 63.864 63.100 -0.854 0.000 0.760 251 P CB 0.294 31.795 31.700 -0.331 0.000 0.783 252 G N 1.637 110.167 108.800 -0.451 0.000 2.232 252 G HA2 -0.213 3.718 3.960 -0.048 0.000 0.226 252 G HA3 -0.213 3.718 3.960 -0.048 0.000 0.226 252 G C 0.446 175.173 174.900 -0.289 0.000 0.996 252 G CA -0.083 44.848 45.100 -0.282 0.000 0.626 252 G HN 0.568 nan 8.290 nan 0.000 0.509 253 S N 1.317 116.718 115.700 -0.498 0.000 2.603 253 S HA 0.507 4.948 4.470 -0.048 0.000 0.268 253 S C 0.326 174.891 174.600 -0.058 0.000 1.317 253 S CA -0.599 57.401 58.200 -0.334 0.000 1.012 253 S CB 1.158 64.036 63.200 -0.536 0.000 0.926 253 S HN 0.371 nan 8.310 nan 0.000 0.539 254 E N 2.055 122.287 120.200 0.053 0.000 2.398 254 E HA 0.221 4.543 4.350 -0.048 0.000 0.263 254 E C 0.409 177.127 176.600 0.197 0.000 1.046 254 E CA 0.096 56.587 56.400 0.151 0.000 0.908 254 E CB 0.676 30.504 29.700 0.213 0.000 0.963 254 E HN 0.746 nan 8.360 nan 0.000 0.431 255 T N -1.344 113.275 114.554 0.109 0.000 2.910 255 T HA 0.761 5.082 4.350 -0.048 0.000 0.287 255 T C 0.303 174.918 174.700 -0.141 0.000 1.050 255 T CA -0.854 61.218 62.100 -0.047 0.000 1.011 255 T CB 0.873 69.735 68.868 -0.010 0.000 1.195 255 T HN 0.303 nan 8.240 nan 0.000 0.540 256 I N 0.776 121.190 120.570 -0.259 0.000 2.474 256 I HA 0.426 4.567 4.170 -0.048 0.000 0.294 256 I C -0.414 175.644 176.117 -0.099 0.000 1.005 256 I CA -1.306 59.832 61.300 -0.269 0.000 1.113 256 I CB 1.947 39.668 38.000 -0.466 0.000 1.289 256 I HN 0.555 nan 8.210 nan 0.000 0.436 257 I N 7.416 127.967 120.570 -0.032 0.000 2.379 257 I HA 0.160 4.301 4.170 -0.048 0.000 0.290 257 I C -1.767 174.363 176.117 0.021 0.000 1.063 257 I CA -1.442 59.864 61.300 0.010 0.000 1.351 257 I CB 0.693 38.713 38.000 0.035 0.000 1.410 257 I HN 0.321 nan 8.210 nan 0.000 0.505 258 P HA 0.070 nan 4.420 nan 0.000 0.226 258 P C -0.895 176.432 177.300 0.045 0.000 1.783 258 P CA 0.234 63.352 63.100 0.030 0.000 0.980 258 P CB 0.029 31.740 31.700 0.018 0.000 1.967 259 D N 1.430 121.866 120.400 0.060 0.000 2.753 259 D HA 0.214 4.825 4.640 -0.048 0.000 0.224 259 D C -2.265 174.080 176.300 0.076 0.000 1.213 259 D CA -2.149 51.886 54.000 0.058 0.000 0.833 259 D CB 2.798 43.627 40.800 0.049 0.000 1.607 259 D HN -0.231 nan 8.370 nan 0.000 0.463 260 P HA -0.041 nan 4.420 nan 0.000 0.219 260 P C 0.717 178.061 177.300 0.074 0.000 1.146 260 P CA 1.343 64.482 63.100 0.065 0.000 0.808 260 P CB 0.347 32.073 31.700 0.043 0.000 0.779 261 A N -0.541 122.319 122.820 0.067 0.000 1.887 261 A HA 0.198 4.489 4.320 -0.048 0.000 0.210 261 A C 2.453 180.087 177.584 0.084 0.000 1.221 261 A CA 1.261 53.338 52.037 0.067 0.000 0.635 261 A CB -1.618 17.412 19.000 0.050 0.000 0.881 261 A HN 0.217 nan 8.150 nan 0.000 0.456 262 G N 1.144 109.990 108.800 0.076 0.000 2.450 262 G HA2 -0.317 3.615 3.960 -0.048 0.000 0.220 262 G HA3 -0.317 3.615 3.960 -0.048 0.000 0.220 262 G C 1.583 176.545 174.900 0.103 0.000 1.130 262 G CA 1.384 46.530 45.100 0.076 0.000 0.760 262 G HN 0.745 nan 8.290 nan 0.000 0.557 263 K N 0.332 120.819 120.400 0.145 0.000 2.211 263 K HA 0.050 4.341 4.320 -0.048 0.000 0.204 263 K C 2.172 178.961 176.600 0.316 0.000 1.047 263 K CA 1.012 57.435 56.287 0.228 0.000 0.935 263 K CB -0.420 32.301 32.500 0.369 0.000 0.728 263 K HN 0.359 nan 8.250 nan 0.000 0.452 264 L N 0.925 122.306 121.223 0.262 0.000 2.275 264 L HA -0.105 4.207 4.340 -0.048 0.000 0.215 264 L C 3.113 180.079 176.870 0.160 0.000 1.119 264 L CA 1.397 56.387 54.840 0.250 0.000 0.790 264 L CB -0.841 41.313 42.059 0.158 0.000 0.919 264 L HN 0.394 nan 8.230 nan 0.000 0.443 265 K N 0.118 120.587 120.400 0.116 0.000 2.103 265 K HA -0.275 4.016 4.320 -0.048 0.000 0.207 265 K C 1.884 178.515 176.600 0.053 0.000 1.048 265 K CA 2.092 58.423 56.287 0.072 0.000 0.930 265 K CB -1.367 31.173 32.500 0.065 0.000 0.716 265 K HN 0.503 nan 8.250 nan 0.000 0.444 266 Y N -0.632 119.608 120.300 -0.100 0.000 2.176 266 Y HA 0.061 4.583 4.550 -0.047 0.000 0.291 266 Y C 2.101 177.869 175.900 -0.220 0.000 1.122 266 Y CA 1.543 59.504 58.100 -0.231 0.000 1.128 266 Y CB 0.052 38.247 38.460 -0.442 0.000 1.005 266 Y HN 0.150 nan 8.280 nan 0.000 0.509 267 F N 0.570 120.568 119.950 0.080 0.000 2.206 267 F HA -0.075 4.423 4.527 -0.048 0.000 0.298 267 F C 2.175 177.924 175.800 -0.085 0.000 1.090 267 F CA 1.742 59.725 58.000 -0.027 0.000 1.323 267 F CB -0.803 38.260 39.000 0.106 0.000 1.028 267 F HN 0.141 nan 8.300 nan 0.000 0.492 268 D N 0.057 120.529 120.400 0.120 0.000 2.117 268 D HA -0.115 4.497 4.640 -0.048 0.000 0.198 268 D C 1.406 177.694 176.300 -0.021 0.000 0.982 268 D CA 0.731 54.762 54.000 0.052 0.000 0.828 268 D CB 0.001 40.833 40.800 0.054 0.000 0.967 268 D HN 0.083 nan 8.370 nan 0.000 0.464 269 K N 0.000 120.357 120.400 -0.072 0.000 2.780 269 K HA 0.000 4.291 4.320 -0.048 0.000 0.191 269 K CA 0.000 56.218 56.287 -0.115 0.000 0.838 269 K CB 0.000 32.426 32.500 -0.123 0.000 1.064 269 K HN 0.000 nan 8.250 nan 0.000 0.543