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 3dtd_1_E DATA FIRST_RESID 42 DATA SEQUENCE SLTETYGLWS INcGIQXXKK VcFMHRQEVN DQNRVVVAMS VVLNADGVVS DATA SEQUENCE GNLTVPFGIL VSKPVRLQVD EGKAVIETGI RTcVPAGcIV PIVFDKNYVA DATA SEQUENCE ALRAGKHLKL AMTIAAPGEP PLNDLFVQLN GFSNALNRLI ALQKE 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 42 S HA 0.000 nan 4.470 nan 0.000 0.327 42 S C 0.000 174.600 174.600 0.001 0.000 1.055 42 S CA 0.000 58.205 58.200 0.009 0.000 1.107 42 S CB 0.000 63.214 63.200 0.023 0.000 0.593 43 L N 3.479 124.699 121.223 -0.005 0.000 2.367 43 L HA 0.490 4.830 4.340 -0.000 0.000 0.275 43 L C 0.594 177.454 176.870 -0.017 0.000 1.129 43 L CA 0.878 55.713 54.840 -0.009 0.000 0.839 43 L CB 1.113 43.166 42.059 -0.010 0.000 1.133 43 L HN 0.552 nan 8.230 nan 0.000 0.453 44 T N 4.686 119.231 114.554 -0.015 0.000 2.779 44 T HA 0.221 4.571 4.350 -0.000 0.000 0.296 44 T C -0.041 174.633 174.700 -0.044 0.000 0.938 44 T CA -0.426 61.662 62.100 -0.020 0.000 1.119 44 T CB -0.018 68.851 68.868 0.001 0.000 0.891 44 T HN 0.502 nan 8.240 nan 0.000 0.526 45 E N 2.103 122.276 120.200 -0.045 0.000 2.277 45 E HA 0.420 4.770 4.350 -0.000 0.000 0.274 45 E C -0.381 176.138 176.600 -0.135 0.000 1.022 45 E CA -0.695 55.652 56.400 -0.089 0.000 0.853 45 E CB 1.077 30.793 29.700 0.027 0.000 1.086 45 E HN 0.427 nan 8.360 nan 0.000 0.397 46 T N 2.168 116.533 114.554 -0.316 0.000 2.841 46 T HA 0.369 4.719 4.350 -0.000 0.000 0.285 46 T C -1.233 173.176 174.700 -0.485 0.000 0.991 46 T CA -0.623 61.327 62.100 -0.250 0.000 0.966 46 T CB 0.286 69.057 68.868 -0.161 0.000 0.962 46 T HN 0.293 nan 8.240 nan 0.000 0.438 47 Y N 2.002 122.320 120.300 0.031 0.000 2.526 47 Y HA 0.511 5.061 4.550 -0.000 0.000 0.328 47 Y C 1.178 177.140 175.900 0.103 0.000 0.995 47 Y CA -0.157 57.971 58.100 0.046 0.000 1.304 47 Y CB 1.228 39.700 38.460 0.020 0.000 1.096 47 Y HN 1.036 nan 8.280 nan 0.000 0.499 48 G N 1.695 110.593 108.800 0.164 0.000 2.602 48 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.310 48 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.310 48 G C 0.712 175.694 174.900 0.138 0.000 1.183 48 G CA 0.728 45.921 45.100 0.155 0.000 0.979 48 G HN 0.565 nan 8.290 nan 0.000 0.545 49 L N -0.467 120.878 121.223 0.203 0.000 2.607 49 L HA 0.354 4.694 4.340 -0.000 0.000 0.228 49 L C 0.653 177.512 176.870 -0.018 0.000 1.123 49 L CA -0.286 54.603 54.840 0.083 0.000 0.890 49 L CB 0.094 42.190 42.059 0.062 0.000 1.103 49 L HN 0.327 nan 8.230 nan 0.000 0.468 50 W N -0.137 121.177 121.300 0.024 0.000 2.512 50 W HA 0.397 5.057 4.660 -0.000 0.000 0.335 50 W C 0.307 176.777 176.519 -0.082 0.000 1.088 50 W CA -0.111 57.221 57.345 -0.021 0.000 1.236 50 W CB 1.457 30.919 29.460 0.004 0.000 1.307 50 W HN -0.248 nan 8.180 nan 0.000 0.567 51 S N 2.631 118.286 115.700 -0.076 0.000 2.568 51 S HA 0.711 5.181 4.470 -0.000 0.000 0.302 51 S C -0.892 173.560 174.600 -0.247 0.000 1.082 51 S CA -0.751 57.293 58.200 -0.260 0.000 1.009 51 S CB 1.259 64.126 63.200 -0.554 0.000 1.069 51 S HN 0.253 nan 8.310 nan 0.000 0.500 52 I N 2.378 122.888 120.570 -0.099 0.000 2.466 52 I HA 0.398 4.568 4.170 -0.000 0.000 0.289 52 I C -0.997 175.038 176.117 -0.136 0.000 1.026 52 I CA -0.514 60.742 61.300 -0.074 0.000 1.078 52 I CB 1.911 39.931 38.000 0.033 0.000 1.249 52 I HN 0.551 nan 8.210 nan 0.000 0.429 53 N N 4.466 122.939 118.700 -0.379 0.000 2.238 53 N HA 0.572 5.312 4.740 -0.000 0.000 0.302 53 N C -1.519 173.695 175.510 -0.492 0.000 1.072 53 N CA -0.417 52.370 53.050 -0.438 0.000 0.792 53 N CB 2.114 40.308 38.487 -0.488 0.000 1.425 53 N HN 0.417 nan 8.380 nan 0.000 0.478 54 c N 1.411 119.905 118.600 -0.177 0.000 2.351 54 c HA 0.917 5.487 4.570 -0.000 0.000 0.326 54 c C 1.001 175.120 174.090 0.049 0.000 1.272 54 c CA -0.432 55.873 56.329 -0.040 0.000 1.650 54 c CB 0.114 42.618 42.510 -0.011 0.000 2.257 54 c HN 0.856 nan 8.230 nan 0.000 0.505 55 G N 1.687 110.572 108.800 0.142 0.000 3.222 55 G HA2 0.866 4.826 3.960 -0.000 0.000 0.263 55 G HA3 0.866 4.826 3.960 -0.000 0.000 0.263 55 G C -1.141 173.821 174.900 0.104 0.000 1.312 55 G CA -0.670 44.516 45.100 0.143 0.000 0.934 55 G HN 0.871 nan 8.290 nan 0.000 0.577 56 I N -2.443 118.176 120.570 0.081 0.000 2.608 56 I HA 0.737 4.907 4.170 -0.000 0.000 0.295 56 I C -0.731 175.410 176.117 0.041 0.000 1.049 56 I CA -0.876 60.456 61.300 0.054 0.000 1.063 56 I CB 2.301 40.323 38.000 0.038 0.000 1.248 56 I HN 0.421 nan 8.210 nan 0.000 0.424 61 K N 2.638 123.058 120.400 0.033 0.000 2.339 61 K HA 0.300 4.620 4.320 -0.000 0.000 0.286 61 K C -1.229 175.403 176.600 0.055 0.000 1.050 61 K CA -0.329 55.983 56.287 0.043 0.000 0.956 61 K CB 1.211 33.731 32.500 0.034 0.000 0.990 61 K HN 0.316 nan 8.250 nan 0.000 0.475 62 V N 6.195 126.158 119.914 0.082 0.000 2.524 62 V HA 0.311 4.431 4.120 -0.000 0.000 0.297 62 V C -1.181 175.018 176.094 0.175 0.000 1.035 62 V CA -0.721 61.647 62.300 0.113 0.000 0.867 62 V CB 1.068 32.955 31.823 0.107 0.000 1.004 62 V HN 0.909 nan 8.190 nan 0.000 0.426 63 c N 8.010 126.691 118.600 0.134 0.000 2.330 63 c HA 0.790 5.360 4.570 -0.000 0.000 0.344 63 c C -0.095 174.107 174.090 0.186 0.000 1.273 63 c CA -0.749 55.638 56.329 0.098 0.000 1.879 63 c CB -0.201 42.321 42.510 0.020 0.000 2.376 63 c HN 0.843 nan 8.230 nan 0.000 0.534 64 F N 1.060 121.066 119.950 0.092 0.000 2.593 64 F HA 0.811 5.338 4.527 -0.000 0.000 0.320 64 F C -0.605 175.322 175.800 0.211 0.000 1.060 64 F CA -1.529 56.547 58.000 0.127 0.000 0.940 64 F CB 1.279 40.348 39.000 0.115 0.000 1.268 64 F HN 0.427 nan 8.300 nan 0.000 0.475 65 M N 3.421 123.258 119.600 0.395 0.000 2.190 65 M HA 0.448 4.928 4.480 -0.000 0.000 0.312 65 M C -1.720 174.953 176.300 0.622 0.000 0.990 65 M CA -0.369 55.127 55.300 0.326 0.000 0.927 65 M CB 1.300 33.963 32.600 0.105 0.000 1.571 65 M HN 1.057 nan 8.290 nan 0.000 0.427 66 H N 1.672 121.026 119.070 0.473 0.000 2.980 66 H HA 0.870 5.426 4.556 -0.000 0.000 0.367 66 H C -1.561 173.661 175.328 -0.177 0.000 1.206 66 H CA -1.177 55.036 56.048 0.276 0.000 1.126 66 H CB 1.529 31.462 29.762 0.284 0.000 1.838 66 H HN 0.657 nan 8.280 nan 0.000 0.552 67 R N 1.393 121.651 120.500 -0.404 0.000 2.535 67 R HA 0.347 4.687 4.340 -0.000 0.000 0.274 67 R C -1.775 174.336 176.300 -0.315 0.000 1.090 67 R CA -0.423 55.257 56.100 -0.699 0.000 0.930 67 R CB 1.984 31.268 30.300 -1.694 0.000 1.223 67 R HN 0.844 nan 8.270 nan 0.000 0.441 68 Q N 2.182 121.857 119.800 -0.208 0.000 2.309 68 Q HA 0.404 4.744 4.340 -0.000 0.000 0.264 68 Q C -0.855 175.058 176.000 -0.145 0.000 1.008 68 Q CA -1.118 54.608 55.803 -0.129 0.000 0.853 68 Q CB 2.352 31.051 28.738 -0.064 0.000 1.314 68 Q HN 0.477 nan 8.270 nan 0.000 0.448 69 E N 1.724 121.841 120.200 -0.139 0.000 2.183 69 E HA 0.405 4.755 4.350 -0.000 0.000 0.271 69 E C -0.697 175.826 176.600 -0.128 0.000 0.919 69 E CA -0.524 55.787 56.400 -0.147 0.000 0.781 69 E CB 2.067 31.635 29.700 -0.221 0.000 1.140 69 E HN 0.446 nan 8.360 nan 0.000 0.402 70 V N -0.016 119.837 119.914 -0.101 0.000 3.019 70 V HA 0.584 4.704 4.120 -0.000 0.000 0.317 70 V C 0.059 176.109 176.094 -0.072 0.000 1.094 70 V CA -1.061 61.193 62.300 -0.077 0.000 1.000 70 V CB 1.718 33.511 31.823 -0.048 0.000 1.060 70 V HN 0.678 nan 8.190 nan 0.000 0.443 71 N N 0.931 119.597 118.700 -0.056 0.000 2.514 71 N HA 0.232 4.972 4.740 -0.000 0.000 0.299 71 N C 0.478 175.977 175.510 -0.017 0.000 1.292 71 N CA 0.096 53.123 53.050 -0.039 0.000 0.963 71 N CB -0.170 38.295 38.487 -0.036 0.000 1.124 71 N HN 0.793 nan 8.380 nan 0.000 0.580 72 D N -1.951 118.445 120.400 -0.006 0.000 2.264 72 D HA -0.134 4.506 4.640 -0.000 0.000 0.208 72 D C 0.846 177.146 176.300 -0.001 0.000 0.966 72 D CA 1.075 55.076 54.000 0.002 0.000 0.864 72 D CB -0.287 40.518 40.800 0.008 0.000 0.933 72 D HN 0.405 nan 8.370 nan 0.000 0.499 73 Q N -0.122 119.675 119.800 -0.004 0.000 2.365 73 Q HA 0.074 4.414 4.340 -0.000 0.000 0.203 73 Q C 0.061 176.057 176.000 -0.007 0.000 0.929 73 Q CA 0.030 55.830 55.803 -0.004 0.000 0.948 73 Q CB -0.273 28.463 28.738 -0.003 0.000 1.043 73 Q HN 0.342 nan 8.270 nan 0.000 0.505 74 N N 1.125 119.819 118.700 -0.011 0.000 2.741 74 N HA -0.202 4.538 4.740 -0.000 0.000 0.250 74 N C -0.735 174.764 175.510 -0.018 0.000 1.115 74 N CA 0.830 53.871 53.050 -0.014 0.000 0.724 74 N CB -0.483 37.999 38.487 -0.009 0.000 1.090 74 N HN 0.426 nan 8.380 nan 0.000 0.558 75 R N -1.674 118.813 120.500 -0.022 0.000 2.604 75 R HA 0.658 4.998 4.340 -0.000 0.000 0.287 75 R C -0.460 175.815 176.300 -0.041 0.000 0.970 75 R CA -0.906 55.179 56.100 -0.025 0.000 0.946 75 R CB 1.162 31.453 30.300 -0.016 0.000 1.127 75 R HN -0.078 nan 8.270 nan 0.000 0.473 76 V N 3.896 123.782 119.914 -0.046 0.000 2.479 76 V HA -0.019 4.101 4.120 -0.000 0.000 0.281 76 V C 0.938 176.982 176.094 -0.082 0.000 1.031 76 V CA -0.052 62.209 62.300 -0.066 0.000 1.038 76 V CB 1.099 32.885 31.823 -0.062 0.000 0.981 76 V HN 0.789 nan 8.190 nan 0.000 0.478 77 V N 5.009 124.861 119.914 -0.102 0.000 2.788 77 V HA 0.211 4.331 4.120 -0.000 0.000 0.241 77 V C 0.458 176.474 176.094 -0.131 0.000 1.083 77 V CA 0.704 62.935 62.300 -0.115 0.000 1.103 77 V CB 1.121 32.869 31.823 -0.125 0.000 0.800 77 V HN 0.556 nan 8.190 nan 0.000 0.476 78 V N -0.326 119.506 119.914 -0.136 0.000 2.888 78 V HA 0.898 5.018 4.120 -0.000 0.000 0.309 78 V C -1.315 174.718 176.094 -0.101 0.000 1.114 78 V CA 0.057 62.285 62.300 -0.120 0.000 0.940 78 V CB 1.807 33.552 31.823 -0.129 0.000 1.021 78 V HN 0.349 nan 8.190 nan 0.000 0.426 79 A N 6.521 129.299 122.820 -0.070 0.000 2.498 79 A HA 0.978 5.298 4.320 -0.000 0.000 0.298 79 A C -1.027 176.562 177.584 0.008 0.000 1.075 79 A CA -0.673 51.336 52.037 -0.047 0.000 0.714 79 A CB 2.069 21.044 19.000 -0.043 0.000 1.299 79 A HN 1.308 nan 8.150 nan 0.000 0.407 80 M N 1.533 121.158 119.600 0.042 0.000 2.324 80 M HA 0.616 5.096 4.480 -0.000 0.000 0.288 80 M C -1.235 175.217 176.300 0.253 0.000 1.097 80 M CA -0.102 55.301 55.300 0.172 0.000 0.928 80 M CB 1.982 34.763 32.600 0.302 0.000 1.648 80 M HN 0.714 nan 8.290 nan 0.000 0.460 81 S N 3.242 119.101 115.700 0.264 0.000 2.521 81 S HA 0.896 5.366 4.470 -0.000 0.000 0.295 81 S C -1.803 172.981 174.600 0.307 0.000 1.098 81 S CA -0.533 57.857 58.200 0.316 0.000 0.999 81 S CB 1.866 65.149 63.200 0.138 0.000 1.034 81 S HN 0.632 nan 8.310 nan 0.000 0.483 82 V N 4.614 124.749 119.914 0.368 0.000 2.808 82 V HA 0.663 4.783 4.120 -0.000 0.000 0.308 82 V C -0.625 175.608 176.094 0.233 0.000 1.099 82 V CA -0.548 61.924 62.300 0.287 0.000 0.920 82 V CB 2.147 34.172 31.823 0.336 0.000 1.014 82 V HN 0.862 nan 8.190 nan 0.000 0.425 83 V N 3.277 123.289 119.914 0.163 0.000 2.960 83 V HA 0.695 4.815 4.120 -0.000 0.000 0.315 83 V C -0.674 175.472 176.094 0.087 0.000 1.087 83 V CA -0.951 61.427 62.300 0.130 0.000 0.982 83 V CB 2.106 33.997 31.823 0.113 0.000 1.039 83 V HN 0.720 nan 8.190 nan 0.000 0.437 84 L N 2.971 124.230 121.223 0.060 0.000 2.289 84 L HA 0.535 4.875 4.340 -0.000 0.000 0.285 84 L C -0.162 176.731 176.870 0.039 0.000 1.049 84 L CA -0.319 54.545 54.840 0.041 0.000 0.804 84 L CB 1.267 43.335 42.059 0.014 0.000 1.195 84 L HN 0.839 nan 8.230 nan 0.000 0.428 85 N N 2.468 121.189 118.700 0.035 0.000 2.476 85 N HA 0.228 4.968 4.740 -0.000 0.000 0.275 85 N C 0.651 176.174 175.510 0.021 0.000 1.190 85 N CA 0.036 53.102 53.050 0.027 0.000 0.977 85 N CB 1.842 40.342 38.487 0.022 0.000 1.200 85 N HN 0.725 nan 8.380 nan 0.000 0.515 86 A N 0.681 123.511 122.820 0.017 0.000 1.978 86 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 86 A C 1.529 179.121 177.584 0.012 0.000 1.170 86 A CA 1.819 53.864 52.037 0.014 0.000 0.636 86 A CB -0.401 18.606 19.000 0.012 0.000 0.810 86 A HN 0.835 nan 8.150 nan 0.000 0.448 87 D N -2.141 118.267 120.400 0.013 0.000 2.234 87 D HA 0.160 4.799 4.640 -0.000 0.000 0.205 87 D C 1.227 177.537 176.300 0.017 0.000 0.962 87 D CA 1.325 55.334 54.000 0.013 0.000 0.855 87 D CB -0.370 40.437 40.800 0.012 0.000 0.951 87 D HN 0.898 nan 8.370 nan 0.000 0.500 88 G N 0.208 109.020 108.800 0.021 0.000 2.151 88 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.140 88 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.140 88 G C -0.295 174.629 174.900 0.040 0.000 1.020 88 G CA 0.025 45.141 45.100 0.026 0.000 0.688 88 G HN 0.442 nan 8.290 nan 0.000 0.500 89 V N 1.208 121.147 119.914 0.042 0.000 2.439 89 V HA 0.680 4.800 4.120 -0.000 0.000 0.282 89 V C 0.520 176.660 176.094 0.076 0.000 1.039 89 V CA -0.588 61.747 62.300 0.058 0.000 0.913 89 V CB 1.712 33.557 31.823 0.038 0.000 0.983 89 V HN 0.361 nan 8.190 nan 0.000 0.460 90 V N 7.719 127.712 119.914 0.132 0.000 2.408 90 V HA 0.572 4.692 4.120 -0.000 0.000 0.267 90 V C 0.327 176.516 176.094 0.158 0.000 1.047 90 V CA 0.444 62.859 62.300 0.191 0.000 0.937 90 V CB 0.963 32.973 31.823 0.312 0.000 0.999 90 V HN 1.098 nan 8.190 nan 0.000 0.472 91 S N 3.508 119.259 115.700 0.085 0.000 2.651 91 S HA 1.026 5.496 4.470 -0.000 0.000 0.279 91 S C -0.274 174.337 174.600 0.018 0.000 1.148 91 S CA 0.001 58.180 58.200 -0.035 0.000 0.837 91 S CB 2.531 65.695 63.200 -0.059 0.000 1.138 91 S HN 1.325 nan 8.310 nan 0.000 0.478 92 G N 0.855 109.632 108.800 -0.039 0.000 2.452 92 G HA2 0.343 4.302 3.960 -0.000 0.000 0.224 92 G HA3 0.343 4.302 3.960 -0.000 0.000 0.224 92 G C -2.254 172.636 174.900 -0.017 0.000 1.208 92 G CA -0.706 44.403 45.100 0.015 0.000 0.946 92 G HN 0.780 nan 8.290 nan 0.000 0.481 93 N N -0.234 118.483 118.700 0.028 0.000 2.249 93 N HA 0.587 5.327 4.740 -0.000 0.000 0.296 93 N C -1.635 173.906 175.510 0.052 0.000 1.051 93 N CA -0.405 52.650 53.050 0.008 0.000 0.815 93 N CB 2.663 41.138 38.487 -0.021 0.000 1.487 93 N HN 0.579 nan 8.380 nan 0.000 0.475 94 L N 1.237 122.480 121.223 0.035 0.000 2.307 94 L HA 0.530 4.870 4.340 -0.000 0.000 0.284 94 L C -0.389 176.479 176.870 -0.003 0.000 1.023 94 L CA 0.012 54.881 54.840 0.048 0.000 0.810 94 L CB 1.357 43.457 42.059 0.068 0.000 1.231 94 L HN 0.435 nan 8.230 nan 0.000 0.423 95 T N 5.368 119.909 114.554 -0.022 0.000 2.743 95 T HA 0.576 4.926 4.350 -0.000 0.000 0.292 95 T C -0.178 174.468 174.700 -0.090 0.000 0.972 95 T CA -0.367 61.691 62.100 -0.070 0.000 0.967 95 T CB 0.940 69.756 68.868 -0.087 0.000 0.926 95 T HN 0.572 nan 8.240 nan 0.000 0.459 96 V N 2.129 121.978 119.914 -0.109 0.000 3.096 96 V HA 0.798 4.918 4.120 -0.000 0.000 0.319 96 V C -2.793 173.189 176.094 -0.187 0.000 1.103 96 V CA -3.160 59.074 62.300 -0.111 0.000 1.016 96 V CB 1.048 32.834 31.823 -0.062 0.000 1.090 96 V HN 0.460 nan 8.190 nan 0.000 0.449 97 P HA 0.281 nan 4.420 nan 0.000 0.271 97 P C -0.686 176.512 177.300 -0.170 0.000 1.244 97 P CA -0.150 62.832 63.100 -0.196 0.000 0.793 97 P CB 0.128 31.780 31.700 -0.080 0.000 0.984 98 F N -0.225 119.717 119.950 -0.014 0.000 2.440 98 F HA 0.375 4.902 4.527 -0.000 0.000 0.323 98 F C 1.996 177.791 175.800 -0.009 0.000 1.192 98 F CA 1.173 59.167 58.000 -0.011 0.000 1.252 98 F CB -0.857 38.136 39.000 -0.011 0.000 1.214 98 F HN 0.635 nan 8.300 nan 0.000 0.578 99 G N 1.148 110.080 108.800 0.221 0.000 2.136 99 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.242 99 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.242 99 G C -0.250 174.693 174.900 0.072 0.000 0.989 99 G CA -0.413 44.753 45.100 0.110 0.000 0.682 99 G HN 0.340 nan 8.290 nan 0.000 0.522 100 I N 0.765 121.378 120.570 0.072 0.000 2.365 100 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 100 I C 0.775 176.915 176.117 0.039 0.000 1.004 100 I CA -1.730 59.596 61.300 0.043 0.000 1.311 100 I CB 1.199 39.216 38.000 0.028 0.000 1.401 100 I HN 0.093 nan 8.210 nan 0.000 0.491 101 L N 7.665 128.906 121.223 0.029 0.000 2.597 101 L HA 0.043 4.383 4.340 -0.000 0.000 0.271 101 L C 0.951 177.834 176.870 0.021 0.000 1.157 101 L CA 0.788 55.642 54.840 0.024 0.000 0.928 101 L CB 0.728 42.799 42.059 0.020 0.000 1.216 101 L HN 0.482 nan 8.230 nan 0.000 0.481 102 V N 3.482 123.409 119.914 0.022 0.000 2.719 102 V HA -0.142 3.978 4.120 -0.000 0.000 0.252 102 V C 2.102 178.203 176.094 0.012 0.000 1.065 102 V CA 1.683 63.994 62.300 0.018 0.000 1.086 102 V CB 0.070 31.906 31.823 0.022 0.000 0.700 102 V HN 1.073 nan 8.190 nan 0.000 0.467 103 S N -1.187 114.520 115.700 0.012 0.000 2.461 103 S HA 0.030 4.500 4.470 -0.000 0.000 0.228 103 S C 0.910 175.515 174.600 0.009 0.000 1.005 103 S CA 0.295 58.500 58.200 0.009 0.000 0.942 103 S CB -0.100 63.105 63.200 0.008 0.000 0.776 103 S HN 0.541 nan 8.310 nan 0.000 0.514 104 K N 2.294 122.701 120.400 0.011 0.000 2.130 104 K HA 0.495 4.815 4.320 -0.000 0.000 0.268 104 K C -2.853 173.754 176.600 0.012 0.000 0.983 104 K CA -2.340 53.954 56.287 0.012 0.000 0.893 104 K CB 0.982 33.491 32.500 0.015 0.000 1.066 104 K HN 0.152 nan 8.250 nan 0.000 0.450 105 P HA 0.111 nan 4.420 nan 0.000 0.274 105 P C -0.854 176.456 177.300 0.017 0.000 1.246 105 P CA -0.588 62.519 63.100 0.012 0.000 0.795 105 P CB 0.589 32.297 31.700 0.013 0.000 1.006 106 V N 2.135 122.059 119.914 0.016 0.000 2.350 106 V HA 0.337 4.457 4.120 -0.000 0.000 0.276 106 V C 0.642 176.757 176.094 0.035 0.000 1.028 106 V CA -0.477 61.838 62.300 0.025 0.000 0.860 106 V CB 0.610 32.444 31.823 0.019 0.000 0.990 106 V HN 0.436 nan 8.190 nan 0.000 0.453 107 R N 4.156 124.686 120.500 0.050 0.000 2.265 107 R HA 0.633 4.973 4.340 -0.000 0.000 0.319 107 R C -1.510 174.849 176.300 0.098 0.000 1.006 107 R CA -0.675 55.466 56.100 0.067 0.000 0.880 107 R CB 0.981 31.320 30.300 0.064 0.000 1.077 107 R HN 0.555 nan 8.270 nan 0.000 0.454 108 L N 3.575 124.875 121.223 0.129 0.000 2.313 108 L HA 0.406 4.746 4.340 -0.000 0.000 0.283 108 L C -0.466 176.560 176.870 0.261 0.000 1.013 108 L CA -0.003 54.955 54.840 0.196 0.000 0.816 108 L CB 1.775 43.968 42.059 0.223 0.000 1.236 108 L HN 0.584 nan 8.230 nan 0.000 0.419 109 Q N 2.429 122.358 119.800 0.214 0.000 2.285 109 Q HA 0.525 4.865 4.340 -0.000 0.000 0.269 109 Q C -1.606 174.440 176.000 0.077 0.000 1.030 109 Q CA -0.728 55.165 55.803 0.150 0.000 0.788 109 Q CB 2.458 31.253 28.738 0.094 0.000 1.266 109 Q HN 0.411 nan 8.270 nan 0.000 0.438 110 V N 5.467 125.351 119.914 -0.051 0.000 2.405 110 V HA 0.075 4.195 4.120 -0.000 0.000 0.264 110 V C 0.452 176.494 176.094 -0.085 0.000 1.048 110 V CA 0.120 62.349 62.300 -0.119 0.000 0.966 110 V CB 0.322 31.963 31.823 -0.302 0.000 1.015 110 V HN 0.991 nan 8.190 nan 0.000 0.477 111 D N 4.320 124.696 120.400 -0.040 0.000 3.899 111 D HA -0.302 4.338 4.640 -0.000 0.000 0.146 111 D C 0.870 177.144 176.300 -0.042 0.000 0.820 111 D CA 2.144 56.111 54.000 -0.055 0.000 1.056 111 D CB -0.134 40.611 40.800 -0.091 0.000 0.474 111 D HN 0.833 nan 8.370 nan 0.000 0.457 112 E N 0.945 121.112 120.200 -0.055 0.000 2.624 112 E HA 0.411 4.760 4.350 -0.000 0.000 0.210 112 E C 0.827 177.401 176.600 -0.043 0.000 0.997 112 E CA 0.194 56.571 56.400 -0.039 0.000 0.999 112 E CB 0.910 30.585 29.700 -0.041 0.000 1.040 112 E HN 0.350 nan 8.360 nan 0.000 0.469 113 G N 0.907 109.670 108.800 -0.062 0.000 2.553 113 G HA2 0.010 3.970 3.960 -0.000 0.000 0.278 113 G HA3 0.010 3.970 3.960 -0.000 0.000 0.278 113 G C 0.531 175.396 174.900 -0.058 0.000 1.349 113 G CA -0.405 44.651 45.100 -0.073 0.000 1.037 113 G HN -0.004 nan 8.290 nan 0.000 0.508 114 K N -0.312 120.051 120.400 -0.062 0.000 2.459 114 K HA 0.184 4.504 4.320 -0.000 0.000 0.193 114 K C 1.253 177.835 176.600 -0.031 0.000 1.030 114 K CA 0.304 56.570 56.287 -0.034 0.000 1.026 114 K CB 0.316 32.800 32.500 -0.027 0.000 0.809 114 K HN 0.371 nan 8.250 nan 0.000 0.504 115 A N 2.034 124.789 122.820 -0.109 0.000 2.666 115 A HA 0.229 4.549 4.320 -0.000 0.000 0.301 115 A C -0.328 177.287 177.584 0.052 0.000 1.470 115 A CA -0.085 51.848 52.037 -0.173 0.000 1.159 115 A CB -0.149 18.453 19.000 -0.663 0.000 1.116 115 A HN -0.042 nan 8.150 nan 0.000 0.548 116 V N 4.729 124.782 119.914 0.231 0.000 2.444 116 V HA 0.393 4.513 4.120 -0.000 0.000 0.294 116 V C -0.076 176.187 176.094 0.282 0.000 1.022 116 V CA -0.294 62.161 62.300 0.259 0.000 0.850 116 V CB 1.488 33.388 31.823 0.128 0.000 0.992 116 V HN 0.739 nan 8.190 nan 0.000 0.426 117 I N 3.742 124.459 120.570 0.246 0.000 2.441 117 I HA 0.481 4.651 4.170 -0.000 0.000 0.295 117 I C -0.095 176.052 176.117 0.050 0.000 0.994 117 I CA -0.401 60.937 61.300 0.063 0.000 1.144 117 I CB 2.095 40.007 38.000 -0.146 0.000 1.314 117 I HN 0.622 nan 8.210 nan 0.000 0.445 118 E N 3.997 124.209 120.200 0.021 0.000 2.165 118 E HA 0.458 4.808 4.350 -0.000 0.000 0.266 118 E C -1.011 175.583 176.600 -0.010 0.000 0.889 118 E CA -0.239 56.170 56.400 0.016 0.000 0.756 118 E CB 1.981 31.695 29.700 0.023 0.000 1.131 118 E HN 0.579 nan 8.360 nan 0.000 0.411 119 T N 1.393 115.939 114.554 -0.014 0.000 2.696 119 T HA 0.835 5.185 4.350 -0.000 0.000 0.291 119 T C -0.701 173.989 174.700 -0.016 0.000 1.095 119 T CA -0.298 61.784 62.100 -0.029 0.000 1.026 119 T CB 1.617 70.448 68.868 -0.061 0.000 1.390 119 T HN 0.487 nan 8.240 nan 0.000 0.513 120 G N 0.303 109.090 108.800 -0.021 0.000 2.680 120 G HA2 0.652 4.612 3.960 -0.000 0.000 0.290 120 G HA3 0.652 4.612 3.960 -0.000 0.000 0.290 120 G C -1.031 173.860 174.900 -0.015 0.000 1.355 120 G CA -0.924 44.169 45.100 -0.012 0.000 0.903 120 G HN 0.877 nan 8.290 nan 0.000 0.474 121 I N 0.747 121.312 120.570 -0.007 0.000 2.618 121 I HA 0.095 4.265 4.170 -0.000 0.000 0.284 121 I C 1.791 177.903 176.117 -0.008 0.000 1.146 121 I CA -0.027 61.269 61.300 -0.007 0.000 1.425 121 I CB 1.367 39.369 38.000 0.003 0.000 1.383 121 I HN 0.707 nan 8.210 nan 0.000 0.562 122 R N 3.549 124.041 120.500 -0.013 0.000 2.075 122 R HA 0.070 4.410 4.340 -0.000 0.000 0.220 122 R C 0.593 176.890 176.300 -0.005 0.000 1.118 122 R CA 0.977 57.069 56.100 -0.013 0.000 0.986 122 R CB 0.415 30.702 30.300 -0.021 0.000 0.884 122 R HN 0.756 nan 8.270 nan 0.000 0.439 123 T N -1.741 112.812 114.554 -0.001 0.000 2.749 123 T HA 0.446 4.796 4.350 -0.000 0.000 0.310 123 T C -1.771 172.943 174.700 0.024 0.000 1.496 123 T CA -0.848 61.259 62.100 0.012 0.000 1.006 123 T CB 1.157 70.029 68.868 0.007 0.000 1.457 123 T HN 0.236 nan 8.240 nan 0.000 0.497 124 c N 2.310 120.943 118.600 0.054 0.000 2.561 124 c HA 0.964 5.534 4.570 -0.000 0.000 0.319 124 c C 0.142 174.299 174.090 0.111 0.000 1.198 124 c CA -0.684 55.704 56.329 0.098 0.000 1.665 124 c CB 0.612 43.245 42.510 0.205 0.000 2.258 124 c HN 0.851 nan 8.230 nan 0.000 0.493 125 V N -0.527 119.459 119.914 0.120 0.000 3.155 125 V HA 0.631 4.751 4.120 -0.000 0.000 0.313 125 V C -2.460 173.757 176.094 0.205 0.000 1.162 125 V CA -1.875 60.489 62.300 0.107 0.000 1.048 125 V CB 0.788 32.633 31.823 0.036 0.000 1.092 125 V HN 0.528 nan 8.190 nan 0.000 0.447 126 P HA -0.096 nan 4.420 nan 0.000 0.217 126 P C 1.366 178.789 177.300 0.204 0.000 1.148 126 P CA 2.294 65.531 63.100 0.227 0.000 0.828 126 P CB 0.012 31.775 31.700 0.106 0.000 0.783 127 A N -1.514 121.336 122.820 0.049 0.000 2.119 127 A HA 0.412 4.732 4.320 -0.000 0.000 0.217 127 A C 1.225 178.664 177.584 -0.243 0.000 1.153 127 A CA 1.332 53.334 52.037 -0.059 0.000 0.692 127 A CB -0.786 18.178 19.000 -0.059 0.000 0.799 127 A HN 0.367 nan 8.150 nan 0.000 0.458 128 G N -2.660 105.919 108.800 -0.368 0.000 2.315 128 G HA2 0.147 4.107 3.960 -0.000 0.000 0.296 128 G HA3 0.147 4.107 3.960 -0.000 0.000 0.296 128 G C -0.790 173.903 174.900 -0.345 0.000 1.289 128 G CA -0.403 44.233 45.100 -0.772 0.000 0.996 128 G HN 0.517 nan 8.290 nan 0.000 0.487 129 c N 1.023 119.450 118.600 -0.289 0.000 2.369 129 c HA 0.641 5.210 4.570 -0.000 0.000 0.358 129 c C 0.591 174.635 174.090 -0.077 0.000 1.274 129 c CA -0.655 55.617 56.329 -0.096 0.000 1.935 129 c CB -0.406 42.080 42.510 -0.041 0.000 2.431 129 c HN 0.491 nan 8.230 nan 0.000 0.545 130 I N 4.417 124.961 120.570 -0.043 0.000 2.315 130 I HA 0.296 4.466 4.170 -0.000 0.000 0.291 130 I C -0.021 176.077 176.117 -0.031 0.000 1.006 130 I CA -0.128 61.148 61.300 -0.040 0.000 1.265 130 I CB 0.897 38.875 38.000 -0.036 0.000 1.387 130 I HN 0.308 nan 8.210 nan 0.000 0.475 131 V N 8.938 128.834 119.914 -0.030 0.000 2.313 131 V HA 0.312 4.432 4.120 -0.000 0.000 0.278 131 V C -2.262 173.806 176.094 -0.044 0.000 1.017 131 V CA -1.720 60.562 62.300 -0.030 0.000 0.823 131 V CB 1.535 33.348 31.823 -0.018 0.000 1.010 131 V HN 0.570 nan 8.190 nan 0.000 0.443 132 P HA 0.441 nan 4.420 nan 0.000 0.276 132 P C -0.705 176.511 177.300 -0.139 0.000 1.230 132 P CA -0.072 62.977 63.100 -0.085 0.000 0.776 132 P CB 0.643 32.298 31.700 -0.075 0.000 0.888 133 I N -0.172 120.270 120.570 -0.214 0.000 2.582 133 I HA 0.674 4.844 4.170 -0.000 0.000 0.292 133 I C -1.016 174.769 176.117 -0.555 0.000 1.066 133 I CA -1.257 59.789 61.300 -0.423 0.000 1.053 133 I CB 2.485 40.172 38.000 -0.522 0.000 1.241 133 I HN -0.076 nan 8.210 nan 0.000 0.421 134 V N 5.662 125.212 119.914 -0.606 0.000 2.483 134 V HA 0.484 4.604 4.120 -0.000 0.000 0.297 134 V C -0.793 174.992 176.094 -0.516 0.000 1.027 134 V CA -0.340 61.683 62.300 -0.462 0.000 0.855 134 V CB 1.695 33.390 31.823 -0.213 0.000 0.995 134 V HN 0.539 nan 8.190 nan 0.000 0.424 135 F N 3.158 123.075 119.950 -0.054 0.000 2.411 135 F HA 0.488 5.015 4.527 -0.000 0.000 0.352 135 F C 0.618 176.433 175.800 0.025 0.000 1.123 135 F CA -0.961 57.009 58.000 -0.050 0.000 1.044 135 F CB 1.377 40.401 39.000 0.040 0.000 1.135 135 F HN 0.670 nan 8.300 nan 0.000 0.461 136 D N 2.074 122.609 120.400 0.224 0.000 2.398 136 D HA 0.124 4.764 4.640 -0.000 0.000 0.247 136 D C 0.897 177.303 176.300 0.178 0.000 1.227 136 D CA -0.612 53.485 54.000 0.162 0.000 0.980 136 D CB 0.791 41.662 40.800 0.119 0.000 1.106 136 D HN 0.229 nan 8.370 nan 0.000 0.493 137 K N 0.617 121.087 120.400 0.116 0.000 2.113 137 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 137 K C 1.497 178.143 176.600 0.077 0.000 1.047 137 K CA 1.518 57.858 56.287 0.087 0.000 0.928 137 K CB -0.753 31.781 32.500 0.056 0.000 0.716 137 K HN 0.523 nan 8.250 nan 0.000 0.446 138 N N -0.160 118.591 118.700 0.085 0.000 2.216 138 N HA -0.142 4.598 4.740 -0.000 0.000 0.183 138 N C 1.815 177.350 175.510 0.043 0.000 1.017 138 N CA 0.632 53.713 53.050 0.053 0.000 0.861 138 N CB -0.226 38.293 38.487 0.053 0.000 0.986 138 N HN 0.149 nan 8.380 nan 0.000 0.428 139 Y N 1.170 121.474 120.300 0.007 0.000 2.263 139 Y HA -0.061 4.489 4.550 -0.000 0.000 0.292 139 Y C 2.109 177.922 175.900 -0.145 0.000 1.130 139 Y CA 0.739 58.819 58.100 -0.033 0.000 1.179 139 Y CB -0.196 38.314 38.460 0.084 0.000 0.998 139 Y HN -0.170 nan 8.280 nan 0.000 0.532 140 V N -0.067 119.916 119.914 0.116 0.000 2.287 140 V HA -0.378 3.742 4.120 -0.000 0.000 0.248 140 V C 2.560 178.614 176.094 -0.066 0.000 1.053 140 V CA 1.912 64.225 62.300 0.021 0.000 1.027 140 V CB -1.442 30.453 31.823 0.119 0.000 0.646 140 V HN 0.521 nan 8.190 nan 0.000 0.447 141 A N -0.307 122.483 122.820 -0.050 0.000 1.972 141 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 141 A C 2.375 179.871 177.584 -0.147 0.000 1.169 141 A CA 2.015 54.008 52.037 -0.075 0.000 0.635 141 A CB -0.632 18.339 19.000 -0.047 0.000 0.810 141 A HN 0.584 nan 8.150 nan 0.000 0.446 142 A N -0.822 121.864 122.820 -0.223 0.000 1.929 142 A HA 0.090 4.410 4.320 -0.000 0.000 0.216 142 A C 1.948 179.311 177.584 -0.368 0.000 1.176 142 A CA 1.410 53.263 52.037 -0.306 0.000 0.628 142 A CB -0.424 18.310 19.000 -0.443 0.000 0.816 142 A HN 0.370 nan 8.150 nan 0.000 0.444 143 L N 0.078 121.014 121.223 -0.479 0.000 2.083 143 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 143 L C 2.545 179.066 176.870 -0.582 0.000 1.083 143 L CA 1.713 56.126 54.840 -0.712 0.000 0.752 143 L CB -1.018 40.324 42.059 -1.195 0.000 0.899 143 L HN 0.386 nan 8.230 nan 0.000 0.433 144 R N -1.096 119.219 120.500 -0.309 0.000 2.115 144 R HA -0.031 4.309 4.340 -0.000 0.000 0.230 144 R C 1.974 178.217 176.300 -0.095 0.000 1.111 144 R CA 1.169 57.210 56.100 -0.098 0.000 0.976 144 R CB -0.350 29.939 30.300 -0.018 0.000 0.870 144 R HN 0.334 nan 8.270 nan 0.000 0.445 145 A N 0.818 123.561 122.820 -0.127 0.000 2.195 145 A HA 0.212 4.532 4.320 -0.000 0.000 0.210 145 A C 1.099 178.622 177.584 -0.102 0.000 1.165 145 A CA 0.358 52.337 52.037 -0.097 0.000 0.806 145 A CB 0.090 19.033 19.000 -0.095 0.000 0.847 145 A HN 0.314 nan 8.150 nan 0.000 0.482 146 G N -1.064 107.651 108.800 -0.142 0.000 2.528 146 G HA2 0.429 4.389 3.960 -0.000 0.000 0.289 146 G HA3 0.429 4.389 3.960 -0.000 0.000 0.289 146 G C 0.438 175.307 174.900 -0.052 0.000 1.192 146 G CA -0.300 44.729 45.100 -0.119 0.000 0.921 146 G HN 0.253 nan 8.290 nan 0.000 0.512 147 K N -1.412 118.977 120.400 -0.019 0.000 2.286 147 K HA 0.155 4.475 4.320 -0.000 0.000 0.203 147 K C 0.373 177.130 176.600 0.263 0.000 1.078 147 K CA 0.403 56.731 56.287 0.069 0.000 0.957 147 K CB 0.338 32.820 32.500 -0.030 0.000 1.018 147 K HN 0.600 nan 8.250 nan 0.000 0.484 148 H N -0.253 118.785 119.070 -0.054 0.000 2.572 148 H HA 0.254 4.810 4.556 -0.000 0.000 0.359 148 H C -1.503 173.836 175.328 0.017 0.000 1.134 148 H CA -1.141 54.896 56.048 -0.019 0.000 1.187 148 H CB 2.234 31.919 29.762 -0.129 0.000 1.597 148 H HN -0.112 nan 8.280 nan 0.000 0.524 149 L N 4.057 125.398 121.223 0.197 0.000 2.270 149 L HA 0.228 4.568 4.340 -0.000 0.000 0.286 149 L C -0.335 176.671 176.870 0.227 0.000 1.059 149 L CA -0.323 54.619 54.840 0.169 0.000 0.839 149 L CB -0.044 42.114 42.059 0.165 0.000 1.221 149 L HN 0.424 nan 8.230 nan 0.000 0.431 150 K N 4.878 125.400 120.400 0.204 0.000 2.298 150 K HA 0.413 4.733 4.320 -0.000 0.000 0.280 150 K C -1.017 175.690 176.600 0.178 0.000 1.032 150 K CA -0.619 55.798 56.287 0.217 0.000 0.958 150 K CB 0.910 33.509 32.500 0.165 0.000 0.978 150 K HN 0.346 nan 8.250 nan 0.000 0.472 151 L N 1.872 123.194 121.223 0.164 0.000 2.334 151 L HA 0.566 4.906 4.340 -0.000 0.000 0.276 151 L C -0.210 176.716 176.870 0.093 0.000 1.014 151 L CA -0.706 54.204 54.840 0.116 0.000 0.815 151 L CB 1.284 43.394 42.059 0.085 0.000 1.268 151 L HN 0.750 nan 8.230 nan 0.000 0.428 152 A N 5.455 128.321 122.820 0.076 0.000 2.359 152 A HA 0.937 5.257 4.320 -0.000 0.000 0.303 152 A C -0.520 177.091 177.584 0.045 0.000 1.066 152 A CA -0.468 51.605 52.037 0.060 0.000 0.730 152 A CB 1.599 20.636 19.000 0.061 0.000 1.211 152 A HN 0.774 nan 8.150 nan 0.000 0.439 153 M N 0.096 119.718 119.600 0.036 0.000 2.813 153 M HA 0.693 5.173 4.480 -0.000 0.000 0.270 153 M C -1.266 175.050 176.300 0.025 0.000 1.267 153 M CA -0.512 54.805 55.300 0.028 0.000 0.822 153 M CB 1.777 34.391 32.600 0.022 0.000 1.671 153 M HN 0.322 nan 8.290 nan 0.000 0.468 154 T N 1.914 116.482 114.554 0.023 0.000 2.794 154 T HA 0.639 4.989 4.350 -0.000 0.000 0.280 154 T C -0.116 174.597 174.700 0.022 0.000 0.987 154 T CA -0.512 61.601 62.100 0.022 0.000 0.993 154 T CB 1.063 69.943 68.868 0.020 0.000 0.939 154 T HN 0.495 nan 8.240 nan 0.000 0.449 155 I N 2.357 122.940 120.570 0.022 0.000 2.441 155 I HA 0.336 4.506 4.170 -0.000 0.000 0.287 155 I C 0.919 177.050 176.117 0.023 0.000 1.049 155 I CA -0.642 60.673 61.300 0.024 0.000 1.381 155 I CB 0.806 38.819 38.000 0.023 0.000 1.409 155 I HN 0.680 nan 8.210 nan 0.000 0.523 156 A N 6.359 129.194 122.820 0.026 0.000 2.906 156 A HA 0.642 4.962 4.320 -0.000 0.000 0.289 156 A C 0.232 177.827 177.584 0.018 0.000 1.675 156 A CA 0.003 52.053 52.037 0.021 0.000 1.372 156 A CB -0.645 18.370 19.000 0.024 0.000 1.091 156 A HN 0.829 nan 8.150 nan 0.000 0.579 157 A N 3.048 125.878 122.820 0.015 0.000 2.609 157 A HA 0.818 5.137 4.320 -0.000 0.000 0.291 157 A C -3.166 174.425 177.584 0.011 0.000 1.096 157 A CA -1.606 50.438 52.037 0.013 0.000 0.684 157 A CB 0.722 19.731 19.000 0.015 0.000 1.282 157 A HN 0.372 nan 8.150 nan 0.000 0.412 158 P HA 0.337 nan 4.420 nan 0.000 0.260 158 P C 1.010 178.315 177.300 0.009 0.000 1.185 158 P CA 2.124 65.229 63.100 0.008 0.000 0.763 158 P CB 0.540 32.243 31.700 0.006 0.000 0.776 159 G N 2.638 111.443 108.800 0.009 0.000 2.254 159 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.225 159 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.225 159 G C 0.064 174.971 174.900 0.011 0.000 1.003 159 G CA 0.035 45.141 45.100 0.010 0.000 0.622 159 G HN 0.559 nan 8.290 nan 0.000 0.507 160 E N 0.097 120.304 120.200 0.012 0.000 2.291 160 E HA -0.144 4.206 4.350 -0.000 0.000 0.181 160 E C -2.304 174.305 176.600 0.015 0.000 1.480 160 E CA 0.572 56.980 56.400 0.014 0.000 0.674 160 E CB -1.002 28.706 29.700 0.013 0.000 1.108 160 E HN 0.574 nan 8.360 nan 0.000 0.357 161 P HA 0.186 nan 4.420 nan 0.000 0.275 161 P C -2.392 174.920 177.300 0.020 0.000 1.228 161 P CA -1.265 61.845 63.100 0.017 0.000 0.786 161 P CB 0.337 32.047 31.700 0.017 0.000 0.927 162 P HA 0.202 nan 4.420 nan 0.000 0.277 162 P C -1.113 176.202 177.300 0.026 0.000 1.240 162 P CA -0.254 62.861 63.100 0.025 0.000 0.798 162 P CB 0.634 32.350 31.700 0.027 0.000 0.979 163 L N 3.445 124.684 121.223 0.027 0.000 2.318 163 L HA 0.421 4.761 4.340 -0.000 0.000 0.277 163 L C 0.354 177.246 176.870 0.037 0.000 1.008 163 L CA 0.176 55.033 54.840 0.028 0.000 0.846 163 L CB 0.300 42.370 42.059 0.019 0.000 1.220 163 L HN 0.174 nan 8.230 nan 0.000 0.423 164 N N 1.512 120.241 118.700 0.048 0.000 2.159 164 N HA 0.050 4.790 4.740 -0.000 0.000 0.217 164 N C 0.213 175.783 175.510 0.100 0.000 1.223 164 N CA 0.370 53.461 53.050 0.068 0.000 0.896 164 N CB 0.535 39.060 38.487 0.062 0.000 1.064 164 N HN 0.705 nan 8.380 nan 0.000 0.518 165 D N -0.237 120.217 120.400 0.091 0.000 2.339 165 D HA 0.035 4.675 4.640 -0.000 0.000 0.217 165 D C 0.282 176.664 176.300 0.137 0.000 1.050 165 D CA -0.096 53.988 54.000 0.140 0.000 0.856 165 D CB 0.132 40.996 40.800 0.106 0.000 0.922 165 D HN -0.054 nan 8.370 nan 0.000 0.518 166 L N 0.918 122.170 121.223 0.049 0.000 2.357 166 L HA 0.519 4.859 4.340 -0.000 0.000 0.273 166 L C -0.225 176.662 176.870 0.029 0.000 1.080 166 L CA -0.710 54.060 54.840 -0.116 0.000 0.803 166 L CB 0.621 42.617 42.059 -0.104 0.000 1.174 166 L HN 0.094 nan 8.230 nan 0.000 0.443 167 F N 0.111 120.059 119.950 -0.004 0.000 2.713 167 F HA 0.764 5.291 4.527 -0.000 0.000 0.311 167 F C -1.221 174.549 175.800 -0.049 0.000 1.141 167 F CA -1.354 56.637 58.000 -0.016 0.000 0.939 167 F CB 1.056 40.025 39.000 -0.051 0.000 1.325 167 F HN 0.011 nan 8.300 nan 0.000 0.453 168 V N 1.839 121.897 119.914 0.241 0.000 2.448 168 V HA 0.386 4.506 4.120 -0.000 0.000 0.295 168 V C -0.535 175.694 176.094 0.224 0.000 1.025 168 V CA -0.748 61.663 62.300 0.185 0.000 0.859 168 V CB 1.518 33.477 31.823 0.225 0.000 0.988 168 V HN 0.786 nan 8.190 nan 0.000 0.431 169 Q N 3.775 123.676 119.800 0.169 0.000 2.304 169 Q HA 0.375 4.715 4.340 -0.000 0.000 0.260 169 Q C 0.253 176.493 176.000 0.399 0.000 0.965 169 Q CA -0.137 55.755 55.803 0.148 0.000 0.898 169 Q CB 1.300 30.094 28.738 0.093 0.000 1.196 169 Q HN 0.647 nan 8.270 nan 0.000 0.402 170 L N 1.455 122.897 121.223 0.366 0.000 2.667 170 L HA 0.119 4.459 4.340 -0.000 0.000 0.232 170 L C 0.721 177.805 176.870 0.355 0.000 1.138 170 L CA -0.220 54.868 54.840 0.413 0.000 0.921 170 L CB -0.002 42.123 42.059 0.110 0.000 1.180 170 L HN 0.656 nan 8.230 nan 0.000 0.487 171 N N 1.601 120.503 118.700 0.337 0.000 2.429 171 N HA 0.004 4.744 4.740 -0.000 0.000 0.271 171 N C 0.997 176.716 175.510 0.347 0.000 1.272 171 N CA 1.283 54.490 53.050 0.262 0.000 0.921 171 N CB 0.759 39.362 38.487 0.194 0.000 1.128 171 N HN 0.404 nan 8.380 nan 0.000 0.481 172 G N 3.931 112.873 108.800 0.237 0.000 2.179 172 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.220 172 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.220 172 G C 0.544 175.467 174.900 0.038 0.000 0.990 172 G CA 0.169 45.397 45.100 0.213 0.000 0.646 172 G HN 0.598 nan 8.290 nan 0.000 0.517 173 F N 2.094 121.873 119.950 -0.284 0.000 2.069 173 F HA -0.010 4.517 4.527 -0.000 0.000 0.298 173 F C 2.657 178.220 175.800 -0.395 0.000 1.113 173 F CA 2.780 60.383 58.000 -0.662 0.000 1.214 173 F CB -0.270 38.350 39.000 -0.634 0.000 0.978 173 F HN 0.232 nan 8.300 nan 0.000 0.474 174 S N 0.216 115.939 115.700 0.038 0.000 2.356 174 S HA -0.209 4.261 4.470 -0.000 0.000 0.223 174 S C 1.897 176.408 174.600 -0.148 0.000 1.032 174 S CA 1.675 59.867 58.200 -0.012 0.000 1.005 174 S CB -0.488 62.725 63.200 0.021 0.000 0.867 174 S HN 0.465 nan 8.310 nan 0.000 0.449 175 N N 1.538 120.156 118.700 -0.137 0.000 2.188 175 N HA 0.026 4.766 4.740 -0.000 0.000 0.184 175 N C 1.773 176.950 175.510 -0.556 0.000 1.018 175 N CA 1.245 54.165 53.050 -0.217 0.000 0.858 175 N CB -0.694 37.781 38.487 -0.021 0.000 0.989 175 N HN 0.479 nan 8.380 nan 0.000 0.426 176 A N 0.649 123.157 122.820 -0.520 0.000 1.930 176 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 176 A C 2.177 179.440 177.584 -0.536 0.000 1.175 176 A CA 0.747 52.408 52.037 -0.626 0.000 0.627 176 A CB -0.511 18.306 19.000 -0.305 0.000 0.815 176 A HN 0.205 nan 8.150 nan 0.000 0.443 177 L N 0.412 121.316 121.223 -0.530 0.000 2.093 177 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 177 L C 1.758 178.465 176.870 -0.272 0.000 1.085 177 L CA 1.924 56.514 54.840 -0.415 0.000 0.755 177 L CB -0.862 40.947 42.059 -0.417 0.000 0.904 177 L HN 0.303 nan 8.230 nan 0.000 0.435 178 N N -0.056 118.487 118.700 -0.262 0.000 2.104 178 N HA -0.236 4.504 4.740 -0.000 0.000 0.190 178 N C 2.000 177.385 175.510 -0.209 0.000 1.024 178 N CA 1.306 54.238 53.050 -0.197 0.000 0.853 178 N CB -0.362 38.021 38.487 -0.174 0.000 1.008 178 N HN 0.240 nan 8.380 nan 0.000 0.424 179 R N 0.711 121.014 120.500 -0.327 0.000 2.092 179 R HA 0.066 4.405 4.340 -0.000 0.000 0.231 179 R C 1.844 178.045 176.300 -0.165 0.000 1.119 179 R CA 0.748 56.684 56.100 -0.274 0.000 0.970 179 R CB -0.814 29.200 30.300 -0.475 0.000 0.864 179 R HN 0.087 nan 8.270 nan 0.000 0.440 180 L N 0.269 121.384 121.223 -0.181 0.000 2.083 180 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 180 L C 2.117 178.942 176.870 -0.074 0.000 1.083 180 L CA 1.580 56.355 54.840 -0.109 0.000 0.752 180 L CB -0.458 41.530 42.059 -0.118 0.000 0.899 180 L HN 0.232 nan 8.230 nan 0.000 0.433 181 I N -1.164 119.354 120.570 -0.087 0.000 2.226 181 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 181 I C 2.519 178.610 176.117 -0.045 0.000 1.100 181 I CA 1.230 62.496 61.300 -0.056 0.000 1.374 181 I CB -0.546 37.419 38.000 -0.058 0.000 1.057 181 I HN 0.224 nan 8.210 nan 0.000 0.413 182 A N 0.584 123.371 122.820 -0.056 0.000 1.969 182 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 182 A C 2.264 179.833 177.584 -0.024 0.000 1.169 182 A CA 1.310 53.324 52.037 -0.038 0.000 0.635 182 A CB -0.731 18.244 19.000 -0.042 0.000 0.810 182 A HN 0.400 nan 8.150 nan 0.000 0.445 183 L N -1.012 120.195 121.223 -0.027 0.000 2.291 183 L HA -0.138 4.202 4.340 -0.000 0.000 0.214 183 L C 2.752 179.619 176.870 -0.006 0.000 1.120 183 L CA 0.776 55.608 54.840 -0.013 0.000 0.799 183 L CB -0.299 41.753 42.059 -0.013 0.000 0.925 183 L HN 0.474 nan 8.230 nan 0.000 0.446 184 Q N 0.042 119.836 119.800 -0.009 0.000 2.123 184 Q HA -0.191 4.149 4.340 -0.000 0.000 0.199 184 Q C 2.049 178.048 176.000 -0.001 0.000 0.966 184 Q CA 1.262 57.063 55.803 -0.002 0.000 0.845 184 Q CB 0.134 28.869 28.738 -0.004 0.000 0.907 184 Q HN 0.467 nan 8.270 nan 0.000 0.439 185 K N 0.381 120.778 120.400 -0.005 0.000 2.217 185 K HA -0.045 4.275 4.320 -0.000 0.000 0.202 185 K C 0.668 177.268 176.600 -0.001 0.000 1.051 185 K CA 0.511 56.796 56.287 -0.003 0.000 0.952 185 K CB 0.137 32.634 32.500 -0.006 0.000 0.736 185 K HN 0.232 nan 8.250 nan 0.000 0.453 186 E N 0.000 120.200 120.200 -0.001 0.000 2.725 186 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 186 E CA 0.000 56.401 56.400 0.002 0.000 0.976 186 E CB 0.000 29.702 29.700 0.003 0.000 0.812 186 E HN 0.000 nan 8.360 nan 0.000 0.440