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 3eop_1_B DATA FIRST_RESID 55 DATA SEQUENCE SHWLMKSEPX XXXXXXXDVK FSIEDLKAQP KQTTCWDGVR NYQARNFLRA DATA SEQUENCE MKLGEEAFFY HSNCKEPGIA GLMKIVKEAY PDHTQFEKNN PHYDPSSKED DATA SEQUENCE NPKWSMVDVQ FVRMMKRFIP LAELKSYHQA HKATGGPLKN MVLFTRQRLS DATA SEQUENCE IQPLTQEEFD FVLSLEELE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 55 S HA 0.000 nan 4.470 nan 0.000 0.327 55 S C 0.000 174.061 174.600 -0.898 0.000 1.055 55 S CA 0.000 57.851 58.200 -0.581 0.000 1.107 55 S CB 0.000 62.858 63.200 -0.570 0.000 0.593 56 H N -0.383 118.155 119.070 -0.887 0.000 2.529 56 H HA 0.611 5.166 4.556 -0.000 0.000 0.348 56 H C -1.124 173.632 175.328 -0.954 0.000 1.152 56 H CA -0.231 55.297 56.048 -0.867 0.000 1.202 56 H CB 1.270 30.433 29.762 -0.997 0.000 1.562 56 H HN 0.597 nan 8.280 nan 0.000 0.515 57 W N 1.211 122.448 121.300 -0.105 0.000 3.040 57 W HA 0.592 5.252 4.660 -0.000 0.000 0.344 57 W C -0.994 175.532 176.519 0.011 0.000 1.201 57 W CA -0.751 56.544 57.345 -0.083 0.000 1.119 57 W CB 1.569 30.940 29.460 -0.149 0.000 1.478 57 W HN 0.275 nan 8.180 nan 0.000 0.586 58 L N 2.062 123.442 121.223 0.261 0.000 2.470 58 L HA 0.646 4.986 4.340 -0.000 0.000 0.268 58 L C -1.535 175.360 176.870 0.042 0.000 0.964 58 L CA -0.733 54.222 54.840 0.192 0.000 0.839 58 L CB 1.303 43.449 42.059 0.144 0.000 1.276 58 L HN 0.529 nan 8.230 nan 0.000 0.403 59 M N 5.198 124.766 119.600 -0.054 0.000 2.085 59 M HA 0.432 4.912 4.480 -0.000 0.000 0.309 59 M C -0.829 175.493 176.300 0.036 0.000 0.947 59 M CA -0.549 54.622 55.300 -0.214 0.000 0.918 59 M CB 1.979 34.054 32.600 -0.875 0.000 1.504 59 M HN 0.408 nan 8.290 nan 0.000 0.420 60 K N 2.238 122.748 120.400 0.184 0.000 2.383 60 K HA 0.215 4.535 4.320 -0.000 0.000 0.286 60 K C 0.443 177.308 176.600 0.443 0.000 1.051 60 K CA -0.223 56.258 56.287 0.324 0.000 0.974 60 K CB 0.594 33.210 32.500 0.194 0.000 0.968 60 K HN 0.758 nan 8.250 nan 0.000 0.475 61 S N 2.431 118.308 115.700 0.295 0.000 2.617 61 S HA 0.099 4.569 4.470 -0.000 0.000 0.259 61 S C 0.236 174.901 174.600 0.108 0.000 1.301 61 S CA -0.874 57.395 58.200 0.115 0.000 0.984 61 S CB 0.764 64.010 63.200 0.077 0.000 0.954 61 S HN 0.423 nan 8.310 nan 0.000 0.572 62 E N 2.532 122.746 120.200 0.023 0.000 2.414 62 E HA 0.209 4.559 4.350 -0.000 0.000 0.263 62 E C -1.720 174.934 176.600 0.090 0.000 1.000 62 E CA -1.259 55.163 56.400 0.036 0.000 0.914 62 E CB 0.136 29.833 29.700 -0.005 0.000 0.948 62 E HN 0.540 nan 8.360 nan 0.000 0.444 73 V N -0.259 119.657 119.914 0.004 0.000 3.351 73 V HA 0.133 4.253 4.120 -0.000 0.000 0.364 73 V C 0.518 176.662 176.094 0.084 0.000 1.219 73 V CA -0.446 61.862 62.300 0.013 0.000 1.382 73 V CB -1.322 30.502 31.823 0.002 0.000 1.203 73 V HN 0.482 nan 8.190 nan 0.000 0.448 74 K N 0.812 121.275 120.400 0.104 0.000 2.378 74 K HA 0.516 4.836 4.320 -0.000 0.000 0.288 74 K C -1.174 175.592 176.600 0.276 0.000 1.057 74 K CA -0.284 56.097 56.287 0.158 0.000 0.971 74 K CB 0.572 33.134 32.500 0.104 0.000 0.975 74 K HN 0.302 nan 8.250 nan 0.000 0.475 75 F N 1.861 121.851 119.950 0.067 0.000 2.639 75 F HA 0.221 4.748 4.527 -0.000 0.000 0.326 75 F C -1.231 174.625 175.800 0.092 0.000 1.150 75 F CA -0.128 57.906 58.000 0.057 0.000 1.057 75 F CB 1.848 40.862 39.000 0.024 0.000 1.300 75 F HN 0.835 nan 8.300 nan 0.000 0.486 76 S N 4.397 119.875 115.700 -0.370 0.000 2.705 76 S HA 0.459 4.928 4.470 -0.000 0.000 0.280 76 S C 0.439 174.629 174.600 -0.683 0.000 1.174 76 S CA -0.718 57.254 58.200 -0.381 0.000 0.823 76 S CB 1.311 64.108 63.200 -0.671 0.000 1.162 76 S HN 0.658 nan 8.310 nan 0.000 0.487 77 I N 1.530 121.578 120.570 -0.870 0.000 2.236 77 I HA -0.172 3.998 4.170 -0.000 0.000 0.249 77 I C 2.212 178.029 176.117 -0.501 0.000 1.102 77 I CA 1.929 62.718 61.300 -0.851 0.000 1.365 77 I CB -0.485 37.254 38.000 -0.435 0.000 1.051 77 I HN 0.727 nan 8.210 nan 0.000 0.420 78 E N 0.344 120.300 120.200 -0.406 0.000 2.106 78 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 78 E C 1.883 178.279 176.600 -0.340 0.000 0.984 78 E CA 1.270 57.473 56.400 -0.328 0.000 0.806 78 E CB -0.419 29.140 29.700 -0.236 0.000 0.750 78 E HN 0.589 nan 8.360 nan 0.000 0.458 79 D N 0.591 120.732 120.400 -0.431 0.000 2.144 79 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 79 D C 2.132 178.189 176.300 -0.406 0.000 0.978 79 D CA 0.325 54.074 54.000 -0.420 0.000 0.833 79 D CB -0.196 40.243 40.800 -0.601 0.000 0.961 79 D HN 0.097 nan 8.370 nan 0.000 0.470 80 L N 1.763 122.671 121.223 -0.525 0.000 1.970 80 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 80 L C 2.066 178.856 176.870 -0.133 0.000 1.071 80 L CA 1.951 56.650 54.840 -0.236 0.000 0.751 80 L CB -0.559 41.382 42.059 -0.198 0.000 0.889 80 L HN -0.166 nan 8.230 nan 0.000 0.432 81 K N -0.861 119.375 120.400 -0.273 0.000 2.280 81 K HA -0.118 4.202 4.320 -0.000 0.000 0.202 81 K C 1.792 178.261 176.600 -0.219 0.000 1.047 81 K CA 1.011 57.086 56.287 -0.353 0.000 0.942 81 K CB -0.125 31.946 32.500 -0.715 0.000 0.739 81 K HN 0.523 nan 8.250 nan 0.000 0.457 82 A N 0.838 123.549 122.820 -0.183 0.000 1.970 82 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 82 A C 0.687 178.239 177.584 -0.053 0.000 1.170 82 A CA 0.499 52.465 52.037 -0.118 0.000 0.645 82 A CB -0.095 18.835 19.000 -0.116 0.000 0.816 82 A HN 0.299 nan 8.150 nan 0.000 0.447 83 Q N 0.748 120.537 119.800 -0.019 0.000 2.395 83 Q HA 0.146 4.486 4.340 -0.000 0.000 0.271 83 Q C -2.379 173.639 176.000 0.029 0.000 1.026 83 Q CA -1.746 54.080 55.803 0.039 0.000 0.900 83 Q CB -0.230 28.570 28.738 0.104 0.000 1.266 83 Q HN 0.318 nan 8.270 nan 0.000 0.430 84 P HA -0.090 nan 4.420 nan 0.000 0.261 84 P C -0.555 176.770 177.300 0.042 0.000 1.203 84 P CA 0.515 63.633 63.100 0.031 0.000 0.767 84 P CB 0.241 31.961 31.700 0.034 0.000 0.785 85 K N 2.660 123.080 120.400 0.033 0.000 3.379 85 K HA -0.194 4.126 4.320 -0.000 0.000 0.300 85 K C 0.219 176.859 176.600 0.066 0.000 1.302 85 K CA 0.479 56.794 56.287 0.046 0.000 0.877 85 K CB -2.136 30.394 32.500 0.051 0.000 1.343 85 K HN 0.538 nan 8.250 nan 0.000 0.488 86 Q N -1.138 118.691 119.800 0.049 0.000 2.435 86 Q HA -0.221 4.119 4.340 -0.000 0.000 0.286 86 Q C -0.599 175.486 176.000 0.141 0.000 1.229 86 Q CA 1.559 57.402 55.803 0.067 0.000 0.884 86 Q CB -1.427 27.358 28.738 0.079 0.000 1.245 86 Q HN 0.494 nan 8.270 nan 0.000 0.488 87 T N -0.752 113.883 114.554 0.135 0.000 2.916 87 T HA 0.749 5.099 4.350 -0.000 0.000 0.292 87 T C -0.284 174.536 174.700 0.199 0.000 1.055 87 T CA -0.241 61.962 62.100 0.171 0.000 1.009 87 T CB 2.460 71.408 68.868 0.133 0.000 1.118 87 T HN 0.180 nan 8.240 nan 0.000 0.497 88 T N 0.104 114.808 114.554 0.250 0.000 2.775 88 T HA 0.428 4.778 4.350 -0.000 0.000 0.320 88 T C -1.037 173.826 174.700 0.270 0.000 1.597 88 T CA -0.778 61.478 62.100 0.260 0.000 1.022 88 T CB 0.396 69.481 68.868 0.361 0.000 1.485 88 T HN 1.042 nan 8.240 nan 0.000 0.494 89 C N 2.342 121.767 119.300 0.208 0.000 2.435 89 C HA 0.634 5.094 4.460 -0.000 0.000 0.375 89 C C 0.730 175.820 174.990 0.167 0.000 1.281 89 C CA -0.979 58.175 59.018 0.227 0.000 1.963 89 C CB -0.482 27.378 27.740 0.201 0.000 2.490 89 C HN 0.794 nan 8.230 nan 0.000 0.557 90 W N 5.394 126.724 121.300 0.049 0.000 1.738 90 W HA 0.261 4.921 4.660 -0.000 0.000 0.399 90 W C -0.262 176.209 176.519 -0.079 0.000 0.744 90 W CA -0.065 57.277 57.345 -0.005 0.000 1.695 90 W CB -0.047 29.429 29.460 0.027 0.000 1.820 90 W HN 1.009 nan 8.180 nan 0.000 0.262 91 D N -0.681 119.613 120.400 -0.177 0.000 2.423 91 D HA 0.513 5.153 4.640 -0.000 0.000 0.255 91 D C 1.255 177.359 176.300 -0.326 0.000 1.174 91 D CA 0.278 54.159 54.000 -0.198 0.000 1.008 91 D CB 0.885 41.583 40.800 -0.171 0.000 1.101 91 D HN 0.272 nan 8.370 nan 0.000 0.516 92 G N -1.522 107.061 108.800 -0.361 0.000 2.157 92 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.248 92 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.248 92 G C 0.003 174.412 174.900 -0.819 0.000 0.979 92 G CA 0.097 44.751 45.100 -0.743 0.000 0.650 92 G HN 0.597 nan 8.290 nan 0.000 0.529 93 V N 1.756 121.392 119.914 -0.464 0.000 2.427 93 V HA 0.467 4.586 4.120 -0.000 0.000 0.268 93 V C 1.041 176.736 176.094 -0.665 0.000 1.046 93 V CA -0.221 61.852 62.300 -0.377 0.000 0.970 93 V CB 1.256 33.026 31.823 -0.088 0.000 1.001 93 V HN 0.285 nan 8.190 nan 0.000 0.476 94 R N 3.009 123.015 120.500 -0.822 0.000 2.652 94 R HA 0.279 4.619 4.340 -0.000 0.000 0.372 94 R C 0.001 175.709 176.300 -0.986 0.000 1.104 94 R CA -0.200 55.020 56.100 -1.466 0.000 1.072 94 R CB 0.143 29.775 30.300 -1.113 0.000 1.367 94 R HN 0.641 nan 8.270 nan 0.000 0.577 95 N N 0.103 118.544 118.700 -0.432 0.000 2.362 95 N HA 0.095 4.835 4.740 -0.000 0.000 0.298 95 N C 0.334 175.909 175.510 0.108 0.000 1.048 95 N CA -0.202 52.772 53.050 -0.127 0.000 0.858 95 N CB 1.044 39.511 38.487 -0.034 0.000 1.218 95 N HN -0.153 nan 8.380 nan 0.000 0.488 96 Y N 1.703 122.175 120.300 0.286 0.000 2.163 96 Y HA -0.120 4.429 4.550 -0.000 0.000 0.288 96 Y C 2.575 178.500 175.900 0.042 0.000 1.136 96 Y CA 1.370 59.574 58.100 0.174 0.000 1.147 96 Y CB -0.331 38.171 38.460 0.071 0.000 0.987 96 Y HN 0.669 nan 8.280 nan 0.000 0.509 97 Q N 0.143 120.040 119.800 0.161 0.000 2.050 97 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 97 Q C 2.360 178.340 176.000 -0.033 0.000 0.980 97 Q CA 1.798 57.581 55.803 -0.033 0.000 0.840 97 Q CB -0.307 28.462 28.738 0.052 0.000 0.898 97 Q HN 0.426 nan 8.270 nan 0.000 0.424 98 A N 1.233 124.160 122.820 0.178 0.000 1.902 98 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 98 A C 2.161 179.859 177.584 0.190 0.000 1.181 98 A CA 1.526 53.727 52.037 0.273 0.000 0.623 98 A CB -0.737 18.366 19.000 0.172 0.000 0.818 98 A HN 0.451 nan 8.150 nan 0.000 0.443 99 R N -0.249 120.352 120.500 0.168 0.000 2.073 99 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 99 R C 1.650 178.000 176.300 0.084 0.000 1.134 99 R CA 1.852 58.055 56.100 0.172 0.000 0.952 99 R CB -0.371 30.108 30.300 0.298 0.000 0.850 99 R HN 0.523 nan 8.270 nan 0.000 0.433 100 N N 0.090 118.799 118.700 0.014 0.000 2.188 100 N HA -0.142 4.598 4.740 -0.000 0.000 0.184 100 N C 1.574 177.059 175.510 -0.041 0.000 1.018 100 N CA 1.142 54.153 53.050 -0.065 0.000 0.858 100 N CB -0.433 37.956 38.487 -0.162 0.000 0.989 100 N HN 0.136 nan 8.380 nan 0.000 0.426 101 F N 1.412 121.406 119.950 0.073 0.000 2.102 101 F HA -0.037 4.489 4.527 -0.000 0.000 0.298 101 F C 2.318 177.984 175.800 -0.224 0.000 1.105 101 F CA 0.473 58.514 58.000 0.068 0.000 1.239 101 F CB -0.983 38.136 39.000 0.198 0.000 0.991 101 F HN -0.033 nan 8.300 nan 0.000 0.474 102 L N -0.255 120.958 121.223 -0.017 0.000 1.990 102 L HA -0.286 4.054 4.340 -0.000 0.000 0.213 102 L C 2.556 179.358 176.870 -0.114 0.000 1.072 102 L CA 1.629 56.375 54.840 -0.156 0.000 0.755 102 L CB -0.499 41.538 42.059 -0.037 0.000 0.889 102 L HN 0.062 nan 8.230 nan 0.000 0.432 103 R N -0.640 119.846 120.500 -0.023 0.000 2.241 103 R HA -0.085 4.255 4.340 -0.000 0.000 0.224 103 R C 1.915 178.220 176.300 0.009 0.000 1.101 103 R CA 0.915 57.014 56.100 -0.001 0.000 0.995 103 R CB -0.292 30.015 30.300 0.011 0.000 0.870 103 R HN 0.367 nan 8.270 nan 0.000 0.463 104 A N 0.369 123.208 122.820 0.031 0.000 2.238 104 A HA 0.162 4.482 4.320 -0.000 0.000 0.210 104 A C 0.883 178.532 177.584 0.108 0.000 1.179 104 A CA -0.181 51.929 52.037 0.120 0.000 0.827 104 A CB 0.098 19.269 19.000 0.286 0.000 0.856 104 A HN 0.102 nan 8.150 nan 0.000 0.488 105 M N 1.112 120.648 119.600 -0.107 0.000 2.245 105 M HA 0.162 4.642 4.480 -0.000 0.000 0.344 105 M C -0.330 175.945 176.300 -0.041 0.000 1.170 105 M CA 0.870 56.054 55.300 -0.194 0.000 1.135 105 M CB 0.597 32.880 32.600 -0.528 0.000 1.574 105 M HN 0.125 nan 8.290 nan 0.000 0.452 106 K N 3.180 123.589 120.400 0.014 0.000 2.371 106 K HA 0.516 4.836 4.320 -0.000 0.000 0.251 106 K C -1.168 175.430 176.600 -0.002 0.000 0.934 106 K CA -0.921 55.374 56.287 0.014 0.000 0.798 106 K CB 1.906 34.427 32.500 0.035 0.000 1.204 106 K HN 0.577 nan 8.250 nan 0.000 0.427 107 L N 1.612 122.831 121.223 -0.007 0.000 2.615 107 L HA -0.133 4.206 4.340 -0.000 0.000 0.284 107 L C 1.391 178.256 176.870 -0.009 0.000 1.237 107 L CA 1.408 56.243 54.840 -0.009 0.000 0.905 107 L CB -0.308 41.747 42.059 -0.007 0.000 1.149 107 L HN 1.172 nan 8.230 nan 0.000 0.499 108 G N 1.584 110.379 108.800 -0.009 0.000 2.279 108 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.223 108 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.223 108 G C 0.225 175.113 174.900 -0.019 0.000 1.015 108 G CA -0.181 44.912 45.100 -0.011 0.000 0.621 108 G HN 0.611 nan 8.290 nan 0.000 0.506 109 E N 1.429 121.619 120.200 -0.016 0.000 2.415 109 E HA 0.414 4.764 4.350 -0.000 0.000 0.262 109 E C 0.160 176.765 176.600 0.008 0.000 1.038 109 E CA 0.343 56.733 56.400 -0.016 0.000 0.921 109 E CB 0.684 30.436 29.700 0.087 0.000 0.950 109 E HN 0.594 nan 8.360 nan 0.000 0.438 110 E N 0.050 120.248 120.200 -0.003 0.000 2.232 110 E HA 0.628 4.978 4.350 -0.000 0.000 0.265 110 E C -1.062 175.584 176.600 0.077 0.000 1.001 110 E CA -0.896 55.519 56.400 0.026 0.000 0.870 110 E CB 1.764 31.488 29.700 0.040 0.000 1.175 110 E HN 0.496 nan 8.360 nan 0.000 0.407 111 A N 1.525 124.375 122.820 0.050 0.000 2.520 111 A HA 0.517 4.836 4.320 -0.000 0.000 0.298 111 A C -1.474 176.164 177.584 0.089 0.000 1.051 111 A CA -0.701 51.388 52.037 0.086 0.000 0.690 111 A CB 0.597 19.627 19.000 0.051 0.000 1.281 111 A HN 0.416 nan 8.150 nan 0.000 0.402 112 F N 0.914 120.993 119.950 0.214 0.000 2.484 112 F HA 0.402 4.929 4.527 -0.000 0.000 0.360 112 F C 0.179 176.099 175.800 0.200 0.000 1.101 112 F CA 0.025 58.135 58.000 0.184 0.000 1.251 112 F CB 0.650 39.735 39.000 0.143 0.000 1.132 112 F HN 0.485 nan 8.300 nan 0.000 0.570 113 F N 5.413 125.566 119.950 0.339 0.000 2.391 113 F HA 0.287 4.814 4.527 -0.000 0.000 0.359 113 F C -1.029 174.985 175.800 0.356 0.000 1.122 113 F CA -1.048 57.133 58.000 0.303 0.000 1.120 113 F CB 0.110 39.278 39.000 0.279 0.000 1.142 113 F HN 0.363 nan 8.300 nan 0.000 0.483 114 Y N 6.821 127.091 120.300 -0.050 0.000 2.335 114 Y HA 0.252 4.802 4.550 -0.000 0.000 0.339 114 Y C -0.454 175.484 175.900 0.064 0.000 0.987 114 Y CA -0.665 57.470 58.100 0.058 0.000 1.140 114 Y CB 0.303 38.773 38.460 0.017 0.000 1.173 114 Y HN 0.650 nan 8.280 nan 0.000 0.486 115 H N 4.736 123.665 119.070 -0.234 0.000 2.911 115 H HA 0.151 4.706 4.556 -0.000 0.000 0.273 115 H C 0.319 175.469 175.328 -0.297 0.000 1.157 115 H CA -0.290 55.720 56.048 -0.063 0.000 1.402 115 H CB 0.781 30.656 29.762 0.188 0.000 1.463 115 H HN 0.796 nan 8.280 nan 0.000 0.475 116 S N 3.852 119.574 115.700 0.037 0.000 2.981 116 S HA -0.133 4.337 4.470 -0.000 0.000 0.235 116 S C 0.652 175.204 174.600 -0.082 0.000 0.983 116 S CA -0.029 58.193 58.200 0.035 0.000 1.051 116 S CB -0.928 62.381 63.200 0.182 0.000 0.814 116 S HN 0.645 nan 8.310 nan 0.000 0.518 117 N N 0.953 119.426 118.700 -0.378 0.000 2.394 117 N HA -0.028 4.712 4.740 -0.000 0.000 0.277 117 N C 0.770 176.170 175.510 -0.184 0.000 1.346 117 N CA 0.013 52.797 53.050 -0.444 0.000 0.910 117 N CB -0.051 37.925 38.487 -0.851 0.000 1.201 117 N HN 0.178 nan 8.380 nan 0.000 0.488 118 C N 3.017 122.265 119.300 -0.086 0.000 2.413 118 C HA -0.063 4.397 4.460 -0.000 0.000 0.292 118 C C 2.359 177.332 174.990 -0.027 0.000 1.435 118 C CA 0.305 59.307 59.018 -0.028 0.000 1.791 118 C CB -1.011 26.725 27.740 -0.007 0.000 1.784 118 C HN 0.736 nan 8.230 nan 0.000 0.548 119 K N 1.735 122.100 120.400 -0.059 0.000 2.161 119 K HA 0.009 4.329 4.320 -0.000 0.000 0.205 119 K C 0.948 177.529 176.600 -0.031 0.000 1.035 119 K CA 1.204 57.467 56.287 -0.041 0.000 0.970 119 K CB -0.006 32.463 32.500 -0.052 0.000 0.866 119 K HN 0.668 nan 8.250 nan 0.000 0.461 120 E N 2.621 122.781 120.200 -0.066 0.000 3.786 120 E HA 0.302 4.652 4.350 -0.000 0.000 0.215 120 E C -2.499 174.121 176.600 0.034 0.000 1.188 120 E CA -1.839 54.556 56.400 -0.008 0.000 1.248 120 E CB 0.895 30.563 29.700 -0.053 0.000 1.260 120 E HN 0.070 nan 8.360 nan 0.000 0.426 121 P HA 0.371 nan 4.420 nan 0.000 0.273 121 P C 0.480 177.818 177.300 0.062 0.000 1.250 121 P CA 0.564 63.625 63.100 -0.064 0.000 0.793 121 P CB 1.309 32.949 31.700 -0.101 0.000 1.011 122 G N -0.507 108.077 108.800 -0.359 0.000 2.369 122 G HA2 0.110 4.070 3.960 -0.000 0.000 0.295 122 G HA3 0.110 4.070 3.960 -0.000 0.000 0.295 122 G C -1.281 173.421 174.900 -0.329 0.000 1.298 122 G CA -0.883 44.006 45.100 -0.352 0.000 0.940 122 G HN 0.450 nan 8.290 nan 0.000 0.536 123 I N 1.617 121.984 120.570 -0.337 0.000 2.436 123 I HA 0.415 4.585 4.170 -0.000 0.000 0.289 123 I C 1.371 177.406 176.117 -0.138 0.000 1.083 123 I CA 0.384 61.600 61.300 -0.139 0.000 1.372 123 I CB 1.321 39.139 38.000 -0.304 0.000 1.408 123 I HN 0.774 nan 8.210 nan 0.000 0.516 124 A N 5.027 128.029 122.820 0.303 0.000 2.167 124 A HA 0.633 4.953 4.320 -0.000 0.000 0.208 124 A C 0.921 178.683 177.584 0.297 0.000 1.198 124 A CA 0.611 52.919 52.037 0.452 0.000 0.863 124 A CB 0.337 19.670 19.000 0.555 0.000 0.904 124 A HN 0.817 nan 8.150 nan 0.000 0.484 125 G N -1.631 107.349 108.800 0.302 0.000 2.489 125 G HA2 0.492 4.452 3.960 -0.000 0.000 0.305 125 G HA3 0.492 4.452 3.960 -0.000 0.000 0.305 125 G C -1.636 173.402 174.900 0.230 0.000 1.311 125 G CA -0.641 44.580 45.100 0.200 0.000 0.813 125 G HN 0.206 nan 8.290 nan 0.000 0.480 126 L N 0.460 121.676 121.223 -0.011 0.000 2.303 126 L HA 0.911 5.251 4.340 -0.000 0.000 0.266 126 L C 0.115 176.887 176.870 -0.164 0.000 1.011 126 L CA -0.971 53.853 54.840 -0.027 0.000 0.818 126 L CB 2.175 44.192 42.059 -0.070 0.000 1.326 126 L HN 0.885 nan 8.230 nan 0.000 0.435 127 M N 0.973 120.544 119.600 -0.048 0.000 2.562 127 M HA 0.456 4.936 4.480 -0.000 0.000 0.281 127 M C -2.020 174.282 176.300 0.004 0.000 1.195 127 M CA -0.950 54.334 55.300 -0.027 0.000 0.888 127 M CB 2.506 35.162 32.600 0.093 0.000 1.731 127 M HN 0.500 nan 8.290 nan 0.000 0.493 128 K N 1.649 122.056 120.400 0.011 0.000 2.280 128 K HA 0.830 5.150 4.320 -0.000 0.000 0.234 128 K C -1.207 175.400 176.600 0.011 0.000 1.028 128 K CA -0.875 55.416 56.287 0.008 0.000 0.882 128 K CB 2.109 34.613 32.500 0.006 0.000 1.194 128 K HN 0.789 nan 8.250 nan 0.000 0.458 129 I N 2.433 122.998 120.570 -0.010 0.000 2.301 129 I HA 0.038 4.208 4.170 -0.000 0.000 0.292 129 I C 0.473 176.592 176.117 0.004 0.000 1.046 129 I CA -0.767 60.523 61.300 -0.018 0.000 1.282 129 I CB 1.508 39.470 38.000 -0.064 0.000 1.409 129 I HN 0.534 nan 8.210 nan 0.000 0.484 130 V N 2.625 122.554 119.914 0.024 0.000 3.177 130 V HA 0.417 4.537 4.120 -0.000 0.000 0.342 130 V C 0.207 176.303 176.094 0.004 0.000 1.379 130 V CA -0.161 62.152 62.300 0.021 0.000 1.191 130 V CB -0.730 31.116 31.823 0.039 0.000 1.167 130 V HN 0.816 nan 8.190 nan 0.000 0.471 131 K N 0.924 121.324 120.400 -0.000 0.000 2.487 131 K HA 0.209 4.529 4.320 -0.000 0.000 0.307 131 K C -0.354 176.250 176.600 0.006 0.000 1.160 131 K CA -0.291 55.976 56.287 -0.033 0.000 1.087 131 K CB 1.387 33.830 32.500 -0.095 0.000 1.390 131 K HN 0.406 nan 8.250 nan 0.000 0.453 132 E N 1.150 121.351 120.200 0.002 0.000 2.455 132 E HA 0.044 4.394 4.350 -0.000 0.000 0.259 132 E C 0.159 176.837 176.600 0.129 0.000 1.245 132 E CA 0.180 56.600 56.400 0.035 0.000 1.013 132 E CB 0.332 30.044 29.700 0.022 0.000 0.978 132 E HN 0.630 nan 8.360 nan 0.000 0.479 133 A N 1.125 124.020 122.820 0.125 0.000 2.540 133 A HA 0.220 4.540 4.320 -0.000 0.000 0.239 133 A C -0.653 177.110 177.584 0.297 0.000 1.061 133 A CA 0.311 52.462 52.037 0.192 0.000 0.758 133 A CB -0.414 18.636 19.000 0.083 0.000 0.991 133 A HN 0.529 nan 8.150 nan 0.000 0.502 134 Y N -0.799 119.529 120.300 0.045 0.000 2.581 134 Y HA 0.663 5.213 4.550 -0.000 0.000 0.337 134 Y C -3.350 172.598 175.900 0.079 0.000 1.108 134 Y CA -3.672 54.462 58.100 0.056 0.000 1.033 134 Y CB 0.008 38.500 38.460 0.054 0.000 1.318 134 Y HN 0.442 nan 8.280 nan 0.000 0.459 135 P HA -0.065 nan 4.420 nan 0.000 0.263 135 P C -0.672 176.522 177.300 -0.176 0.000 1.162 135 P CA 0.734 63.817 63.100 -0.027 0.000 0.758 135 P CB 0.449 32.225 31.700 0.127 0.000 0.773 136 D N 1.297 121.635 120.400 -0.103 0.000 2.467 136 D HA 0.051 4.691 4.640 -0.000 0.000 0.220 136 D C 1.233 177.533 176.300 0.000 0.000 1.103 136 D CA -0.177 53.757 54.000 -0.110 0.000 0.886 136 D CB -0.323 40.410 40.800 -0.112 0.000 1.025 136 D HN 0.471 nan 8.370 nan 0.000 0.514 137 H N 2.163 121.230 119.070 -0.006 0.000 2.368 137 H HA -0.279 4.277 4.556 -0.000 0.000 0.292 137 H C 1.583 176.952 175.328 0.068 0.000 1.117 137 H CA 2.030 58.152 56.048 0.123 0.000 1.231 137 H CB 0.452 30.292 29.762 0.129 0.000 1.359 137 H HN 0.524 nan 8.280 nan 0.000 0.490 138 T N -0.879 113.685 114.554 0.017 0.000 2.869 138 T HA -0.290 4.060 4.350 -0.000 0.000 0.270 138 T C 1.831 176.528 174.700 -0.004 0.000 1.082 138 T CA 1.633 63.701 62.100 -0.052 0.000 1.123 138 T CB -0.481 68.354 68.868 -0.055 0.000 0.856 138 T HN 0.756 nan 8.240 nan 0.000 0.499 139 Q N -0.185 119.528 119.800 -0.144 0.000 2.437 139 Q HA -0.003 4.336 4.340 -0.000 0.000 0.210 139 Q C 0.990 176.796 176.000 -0.323 0.000 0.972 139 Q CA 0.917 56.532 55.803 -0.314 0.000 0.903 139 Q CB -0.417 28.047 28.738 -0.457 0.000 0.967 139 Q HN 0.630 nan 8.270 nan 0.000 0.486 140 F N 1.312 121.446 119.950 0.307 0.000 2.678 140 F HA 0.322 4.849 4.527 -0.000 0.000 0.305 140 F C -0.125 175.967 175.800 0.486 0.000 1.090 140 F CA -0.548 57.700 58.000 0.414 0.000 1.272 140 F CB 0.559 39.738 39.000 0.298 0.000 1.060 140 F HN 0.003 nan 8.300 nan 0.000 0.576 141 E N 1.356 121.841 120.200 0.475 0.000 2.001 141 E HA 0.090 4.440 4.350 -0.000 0.000 0.279 141 E C 1.045 177.578 176.600 -0.111 0.000 1.045 141 E CA -0.272 56.215 56.400 0.145 0.000 0.833 141 E CB 1.105 30.804 29.700 -0.002 0.000 1.077 141 E HN -0.041 nan 8.360 nan 0.000 0.397 142 K N 3.141 123.177 120.400 -0.606 0.000 2.127 142 K HA -0.223 4.096 4.320 -0.000 0.000 0.208 142 K C 0.960 177.327 176.600 -0.389 0.000 1.047 142 K CA 1.630 57.312 56.287 -1.009 0.000 0.927 142 K CB -0.022 32.053 32.500 -0.709 0.000 0.716 142 K HN 0.197 nan 8.250 nan 0.000 0.450 143 N N 0.561 119.129 118.700 -0.219 0.000 2.515 143 N HA -0.028 4.712 4.740 -0.000 0.000 0.191 143 N C -0.737 174.710 175.510 -0.104 0.000 1.182 143 N CA 0.215 53.185 53.050 -0.132 0.000 0.879 143 N CB -0.291 38.135 38.487 -0.101 0.000 0.984 143 N HN 0.350 nan 8.380 nan 0.000 0.453 144 N N -0.185 118.465 118.700 -0.084 0.000 2.405 144 N HA 0.249 4.989 4.740 -0.000 0.000 0.299 144 N C -1.711 173.748 175.510 -0.085 0.000 1.075 144 N CA -1.852 51.148 53.050 -0.083 0.000 0.884 144 N CB 1.828 40.284 38.487 -0.051 0.000 1.194 144 N HN -0.160 nan 8.380 nan 0.000 0.491 145 P HA -0.145 nan 4.420 nan 0.000 0.218 145 P C -0.197 176.951 177.300 -0.252 0.000 1.148 145 P CA 1.436 64.374 63.100 -0.271 0.000 0.822 145 P CB 0.120 31.562 31.700 -0.430 0.000 0.784 146 H N -1.929 117.089 119.070 -0.087 0.000 2.610 146 H HA 0.129 4.685 4.556 -0.000 0.000 0.302 146 H C 0.230 175.490 175.328 -0.114 0.000 1.063 146 H CA -0.938 55.015 56.048 -0.158 0.000 1.159 146 H CB -1.237 28.386 29.762 -0.232 0.000 1.427 146 H HN 0.194 nan 8.280 nan 0.000 0.553 147 Y N 1.946 122.213 120.300 -0.054 0.000 2.397 147 Y HA 0.182 4.732 4.550 -0.000 0.000 0.335 147 Y C -0.044 175.846 175.900 -0.017 0.000 1.213 147 Y CA -0.354 57.726 58.100 -0.034 0.000 1.391 147 Y CB 0.723 39.175 38.460 -0.014 0.000 1.293 147 Y HN 0.025 nan 8.280 nan 0.000 0.557 148 D N 7.179 127.098 120.400 -0.802 0.000 2.358 148 D HA 0.313 4.953 4.640 -0.000 0.000 0.253 148 D C -2.337 173.538 176.300 -0.710 0.000 1.288 148 D CA -2.234 51.460 54.000 -0.511 0.000 0.950 148 D CB 1.694 42.441 40.800 -0.089 0.000 1.197 148 D HN 0.287 nan 8.370 nan 0.000 0.550 149 P HA -0.100 nan 4.420 nan 0.000 0.223 149 P C 1.073 178.344 177.300 -0.047 0.000 1.144 149 P CA 0.871 63.828 63.100 -0.239 0.000 0.783 149 P CB 0.298 32.024 31.700 0.043 0.000 0.771 150 S N -2.955 112.722 115.700 -0.039 0.000 2.501 150 S HA 0.078 4.548 4.470 -0.000 0.000 0.220 150 S C 1.140 175.762 174.600 0.036 0.000 0.997 150 S CA -0.195 58.018 58.200 0.022 0.000 0.919 150 S CB -0.686 62.538 63.200 0.041 0.000 0.778 150 S HN 0.040 nan 8.310 nan 0.000 0.523 151 S N 1.627 117.349 115.700 0.036 0.000 2.565 151 S HA 0.370 4.839 4.470 -0.000 0.000 0.274 151 S C -0.580 174.182 174.600 0.271 0.000 1.309 151 S CA -0.593 57.659 58.200 0.088 0.000 1.043 151 S CB 0.326 63.529 63.200 0.004 0.000 0.939 151 S HN 0.406 nan 8.310 nan 0.000 0.504 152 K N 3.282 123.822 120.400 0.234 0.000 2.244 152 K HA 0.246 4.566 4.320 -0.000 0.000 0.260 152 K C 0.436 177.144 176.600 0.179 0.000 0.951 152 K CA -0.598 55.801 56.287 0.188 0.000 0.826 152 K CB 1.392 33.933 32.500 0.068 0.000 1.108 152 K HN 0.621 nan 8.250 nan 0.000 0.433 153 E N 0.922 121.032 120.200 -0.150 0.000 2.331 153 E HA -0.237 4.113 4.350 -0.000 0.000 0.199 153 E C 0.989 177.530 176.600 -0.099 0.000 1.008 153 E CA 1.260 57.426 56.400 -0.389 0.000 0.843 153 E CB 0.011 29.296 29.700 -0.692 0.000 0.761 153 E HN 0.594 nan 8.360 nan 0.000 0.507 154 D N -0.017 120.354 120.400 -0.047 0.000 2.178 154 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 154 D C 0.132 176.438 176.300 0.010 0.000 0.980 154 D CA 0.906 54.893 54.000 -0.021 0.000 0.842 154 D CB 0.224 41.014 40.800 -0.016 0.000 0.948 154 D HN -0.028 nan 8.370 nan 0.000 0.472 155 N N -0.654 118.070 118.700 0.040 0.000 2.805 155 N HA 0.162 4.902 4.740 -0.000 0.000 0.216 155 N C -2.805 172.741 175.510 0.061 0.000 1.447 155 N CA -1.103 51.970 53.050 0.038 0.000 0.785 155 N CB 0.996 39.485 38.487 0.004 0.000 1.458 155 N HN -0.099 nan 8.380 nan 0.000 0.547 156 P HA -0.088 nan 4.420 nan 0.000 0.263 156 P C 0.183 177.445 177.300 -0.064 0.000 1.162 156 P CA 0.319 63.518 63.100 0.165 0.000 0.758 156 P CB 1.155 33.012 31.700 0.263 0.000 0.773 157 K N 1.744 121.999 120.400 -0.240 0.000 2.103 157 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 157 K C 0.426 176.572 176.600 -0.757 0.000 1.052 157 K CA 1.286 57.229 56.287 -0.574 0.000 0.945 157 K CB -0.061 31.923 32.500 -0.861 0.000 0.722 157 K HN 0.505 nan 8.250 nan 0.000 0.443 158 W N 0.633 121.882 121.300 -0.085 0.000 2.570 158 W HA 0.338 4.998 4.660 -0.000 0.000 0.337 158 W C -0.057 176.395 176.519 -0.112 0.000 1.067 158 W CA -0.855 56.420 57.345 -0.116 0.000 1.229 158 W CB 1.394 30.738 29.460 -0.192 0.000 1.355 158 W HN -0.245 nan 8.180 nan 0.000 0.555 159 S N 2.334 118.121 115.700 0.145 0.000 2.745 159 S HA 0.824 5.294 4.470 -0.000 0.000 0.306 159 S C -0.500 174.089 174.600 -0.019 0.000 1.137 159 S CA -1.050 57.163 58.200 0.022 0.000 0.900 159 S CB 1.765 64.986 63.200 0.036 0.000 1.176 159 S HN 0.549 nan 8.310 nan 0.000 0.520 160 M N -0.236 119.298 119.600 -0.110 0.000 2.880 160 M HA 0.808 5.287 4.480 -0.000 0.000 0.269 160 M C -1.736 174.603 176.300 0.065 0.000 1.248 160 M CA -0.987 54.275 55.300 -0.063 0.000 0.821 160 M CB 1.480 33.982 32.600 -0.164 0.000 1.650 160 M HN 0.566 nan 8.290 nan 0.000 0.479 161 V N -1.965 118.063 119.914 0.190 0.000 3.158 161 V HA 0.773 4.893 4.120 -0.000 0.000 0.311 161 V C -1.682 174.617 176.094 0.343 0.000 1.181 161 V CA -0.533 61.934 62.300 0.278 0.000 1.054 161 V CB 2.086 33.960 31.823 0.086 0.000 1.085 161 V HN 0.905 nan 8.190 nan 0.000 0.446 162 D N 1.224 121.784 120.400 0.266 0.000 2.344 162 D HA 0.629 5.269 4.640 -0.000 0.000 0.239 162 D C -0.376 176.032 176.300 0.179 0.000 1.064 162 D CA 0.006 54.147 54.000 0.236 0.000 0.829 162 D CB 1.772 42.666 40.800 0.157 0.000 1.129 162 D HN 0.931 nan 8.370 nan 0.000 0.506 163 V N 0.818 120.877 119.914 0.242 0.000 2.483 163 V HA 0.601 4.721 4.120 -0.000 0.000 0.295 163 V C -0.466 175.765 176.094 0.227 0.000 1.035 163 V CA -0.869 61.558 62.300 0.213 0.000 0.896 163 V CB 1.692 33.678 31.823 0.272 0.000 0.986 163 V HN 0.442 nan 8.190 nan 0.000 0.447 164 Q N 3.428 123.329 119.800 0.168 0.000 2.330 164 Q HA 0.457 4.797 4.340 -0.000 0.000 0.269 164 Q C -0.919 175.189 176.000 0.180 0.000 1.022 164 Q CA -0.835 55.073 55.803 0.176 0.000 0.796 164 Q CB 2.020 30.834 28.738 0.128 0.000 1.271 164 Q HN 0.870 nan 8.270 nan 0.000 0.450 165 F N 3.917 123.909 119.950 0.071 0.000 2.628 165 F HA -0.065 4.462 4.527 -0.000 0.000 0.362 165 F C -0.125 175.699 175.800 0.040 0.000 1.148 165 F CA 0.801 58.825 58.000 0.039 0.000 1.352 165 F CB 0.690 39.684 39.000 -0.010 0.000 1.081 165 F HN 0.437 nan 8.300 nan 0.000 0.605 166 V N 3.743 123.177 119.914 -0.800 0.000 3.278 166 V HA 0.248 4.368 4.120 -0.000 0.000 0.215 166 V C -0.193 175.553 176.094 -0.581 0.000 1.287 166 V CA 0.595 62.642 62.300 -0.421 0.000 1.302 166 V CB 0.359 32.032 31.823 -0.249 0.000 1.228 166 V HN 0.841 nan 8.190 nan 0.000 0.523 167 R N -0.730 119.204 120.500 -0.943 0.000 2.734 167 R HA 0.561 4.900 4.340 -0.000 0.000 0.271 167 R C -1.365 174.759 176.300 -0.293 0.000 1.021 167 R CA -0.824 55.047 56.100 -0.382 0.000 0.893 167 R CB 1.231 31.478 30.300 -0.088 0.000 1.244 167 R HN 0.027 nan 8.270 nan 0.000 0.464 168 M N 1.618 121.330 119.600 0.187 0.000 2.291 168 M HA 0.337 4.817 4.480 -0.000 0.000 0.324 168 M C -0.010 176.358 176.300 0.114 0.000 1.148 168 M CA -0.699 54.733 55.300 0.220 0.000 1.104 168 M CB 1.097 33.849 32.600 0.254 0.000 1.483 168 M HN 0.604 nan 8.290 nan 0.000 0.467 169 M N 1.667 121.342 119.600 0.124 0.000 2.188 169 M HA 0.089 4.569 4.480 -0.000 0.000 0.354 169 M C 1.234 177.579 176.300 0.075 0.000 1.342 169 M CA 0.257 55.606 55.300 0.083 0.000 1.117 169 M CB -0.007 32.633 32.600 0.066 0.000 1.670 169 M HN 0.610 nan 8.290 nan 0.000 0.466 170 K N 1.968 122.394 120.400 0.043 0.000 2.293 170 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 170 K C 0.544 177.172 176.600 0.047 0.000 1.045 170 K CA 1.498 57.807 56.287 0.038 0.000 0.933 170 K CB 0.378 32.886 32.500 0.013 0.000 0.736 170 K HN 0.507 nan 8.250 nan 0.000 0.463 171 R N -0.466 120.066 120.500 0.054 0.000 2.634 171 R HA 0.057 4.397 4.340 -0.000 0.000 0.263 171 R C -1.816 174.553 176.300 0.114 0.000 1.060 171 R CA -0.659 55.490 56.100 0.081 0.000 0.898 171 R CB 0.459 30.786 30.300 0.045 0.000 1.253 171 R HN -0.029 nan 8.270 nan 0.000 0.461 172 F N 4.712 124.670 119.950 0.014 0.000 2.538 172 F HA 0.293 4.820 4.527 -0.000 0.000 0.371 172 F C 0.228 176.032 175.800 0.007 0.000 1.087 172 F CA -0.215 57.797 58.000 0.020 0.000 1.250 172 F CB 0.527 39.545 39.000 0.030 0.000 1.110 172 F HN 0.274 nan 8.300 nan 0.000 0.570 173 I N 8.692 128.839 120.570 -0.705 0.000 2.310 173 I HA 0.235 4.405 4.170 -0.000 0.000 0.287 173 I C -2.278 173.442 176.117 -0.663 0.000 1.073 173 I CA -2.663 58.331 61.300 -0.509 0.000 1.216 173 I CB 0.223 37.992 38.000 -0.386 0.000 1.415 173 I HN 0.376 nan 8.210 nan 0.000 0.480 174 P HA 0.019 nan 4.420 nan 0.000 0.267 174 P C 1.019 178.318 177.300 -0.002 0.000 1.200 174 P CA -0.273 62.783 63.100 -0.074 0.000 0.772 174 P CB 1.023 32.778 31.700 0.092 0.000 0.855 175 L N 4.164 125.443 121.223 0.094 0.000 2.046 175 L HA -0.180 4.159 4.340 -0.000 0.000 0.208 175 L C 2.145 179.135 176.870 0.201 0.000 1.077 175 L CA 2.370 57.331 54.840 0.203 0.000 0.747 175 L CB -1.541 40.669 42.059 0.252 0.000 0.896 175 L HN 0.424 nan 8.230 nan 0.000 0.432 176 A N -0.610 122.284 122.820 0.123 0.000 1.892 176 A HA -0.341 3.979 4.320 -0.000 0.000 0.218 176 A C 2.304 179.895 177.584 0.012 0.000 1.188 176 A CA 2.135 54.209 52.037 0.062 0.000 0.631 176 A CB -0.891 18.131 19.000 0.037 0.000 0.822 176 A HN 0.648 nan 8.150 nan 0.000 0.447 177 E N -0.232 119.975 120.200 0.012 0.000 2.038 177 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 177 E C 1.931 178.544 176.600 0.020 0.000 1.000 177 E CA 1.395 57.768 56.400 -0.045 0.000 0.803 177 E CB -0.298 29.411 29.700 0.016 0.000 0.750 177 E HN 0.605 nan 8.360 nan 0.000 0.448 178 L N 0.620 121.952 121.223 0.181 0.000 2.043 178 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 178 L C 2.763 179.777 176.870 0.240 0.000 1.075 178 L CA 1.540 56.595 54.840 0.358 0.000 0.752 178 L CB -0.411 41.909 42.059 0.435 0.000 0.891 178 L HN 0.130 nan 8.230 nan 0.000 0.432 179 K N -0.200 120.231 120.400 0.051 0.000 2.211 179 K HA -0.150 4.169 4.320 -0.000 0.000 0.203 179 K C 2.373 178.801 176.600 -0.287 0.000 1.050 179 K CA 1.336 57.362 56.287 -0.435 0.000 0.945 179 K CB 0.078 32.435 32.500 -0.238 0.000 0.732 179 K HN 0.401 nan 8.250 nan 0.000 0.451 180 S N -0.328 115.237 115.700 -0.226 0.000 2.345 180 S HA -0.162 4.308 4.470 -0.000 0.000 0.220 180 S C 1.925 176.328 174.600 -0.328 0.000 1.031 180 S CA 0.806 58.827 58.200 -0.298 0.000 0.996 180 S CB -0.720 62.242 63.200 -0.395 0.000 0.882 180 S HN 0.283 nan 8.310 nan 0.000 0.445 181 Y N 1.808 122.000 120.300 -0.180 0.000 2.224 181 Y HA -0.048 4.501 4.550 -0.000 0.000 0.289 181 Y C 2.785 178.264 175.900 -0.701 0.000 1.146 181 Y CA 1.161 58.996 58.100 -0.443 0.000 1.182 181 Y CB -1.372 37.010 38.460 -0.131 0.000 0.983 181 Y HN 0.539 nan 8.280 nan 0.000 0.524 182 H N 0.315 119.213 119.070 -0.287 0.000 2.290 182 H HA -0.186 4.370 4.556 -0.000 0.000 0.298 182 H C 1.940 177.108 175.328 -0.267 0.000 1.087 182 H CA 2.486 58.368 56.048 -0.277 0.000 1.291 182 H CB -0.241 29.199 29.762 -0.538 0.000 1.369 182 H HN 0.385 nan 8.280 nan 0.000 0.492 183 Q N -0.348 119.199 119.800 -0.422 0.000 2.124 183 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 183 Q C 2.551 178.389 176.000 -0.269 0.000 0.977 183 Q CA 1.109 56.688 55.803 -0.373 0.000 0.850 183 Q CB -0.117 28.476 28.738 -0.242 0.000 0.901 183 Q HN 0.611 nan 8.270 nan 0.000 0.429 184 A N 1.121 123.786 122.820 -0.258 0.000 1.858 184 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 184 A C 1.653 179.213 177.584 -0.039 0.000 1.190 184 A CA 1.501 53.450 52.037 -0.148 0.000 0.617 184 A CB -0.683 18.235 19.000 -0.136 0.000 0.827 184 A HN 0.346 nan 8.150 nan 0.000 0.443 185 H N -0.511 118.499 119.070 -0.099 0.000 2.491 185 H HA -0.005 4.551 4.556 -0.000 0.000 0.290 185 H C 1.820 177.063 175.328 -0.142 0.000 1.050 185 H CA 1.417 57.395 56.048 -0.117 0.000 1.309 185 H CB -0.196 29.492 29.762 -0.124 0.000 1.392 185 H HN 0.626 nan 8.280 nan 0.000 0.554 186 K N 0.671 120.997 120.400 -0.124 0.000 2.116 186 K HA 0.033 4.352 4.320 -0.000 0.000 0.203 186 K C 2.267 178.809 176.600 -0.096 0.000 1.052 186 K CA 0.795 56.982 56.287 -0.167 0.000 0.952 186 K CB 0.129 32.423 32.500 -0.343 0.000 0.729 186 K HN 0.170 nan 8.250 nan 0.000 0.446 187 A N 0.542 123.309 122.820 -0.089 0.000 1.898 187 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 187 A C 1.708 179.274 177.584 -0.030 0.000 1.181 187 A CA 1.966 53.969 52.037 -0.057 0.000 0.620 187 A CB -0.566 18.400 19.000 -0.055 0.000 0.819 187 A HN 0.599 nan 8.150 nan 0.000 0.442 188 T N -4.349 110.198 114.554 -0.012 0.000 2.061 188 T HA 0.565 4.915 4.350 -0.000 0.000 0.190 188 T C 0.533 175.223 174.700 -0.016 0.000 0.781 188 T CA 0.071 62.167 62.100 -0.007 0.000 1.192 188 T CB 0.415 69.286 68.868 0.005 0.000 2.891 188 T HN 0.708 nan 8.240 nan 0.000 0.450 189 G N -0.672 108.107 108.800 -0.035 0.000 2.416 189 G HA2 0.632 4.592 3.960 -0.000 0.000 0.324 189 G HA3 0.632 4.592 3.960 -0.000 0.000 0.324 189 G C -0.427 174.340 174.900 -0.222 0.000 1.194 189 G CA -0.495 44.550 45.100 -0.092 0.000 0.922 189 G HN 1.107 nan 8.290 nan 0.000 0.467 190 G N 2.130 110.734 108.800 -0.325 0.000 2.596 190 G HA2 0.566 4.526 3.960 -0.000 0.000 0.296 190 G HA3 0.566 4.526 3.960 -0.000 0.000 0.296 190 G C -2.410 172.172 174.900 -0.530 0.000 1.513 190 G CA -0.748 43.832 45.100 -0.866 0.000 0.851 190 G HN 0.301 nan 8.290 nan 0.000 0.548 191 P HA 0.052 nan 4.420 nan 0.000 0.274 191 P C 0.553 177.808 177.300 -0.074 0.000 1.370 191 P CA 0.464 63.403 63.100 -0.268 0.000 0.760 191 P CB -0.039 31.495 31.700 -0.277 0.000 1.308 192 L N -1.634 119.635 121.223 0.075 0.000 3.386 192 L HA 0.224 4.564 4.340 -0.000 0.000 0.307 192 L C 2.187 179.268 176.870 0.351 0.000 1.235 192 L CA -0.159 54.850 54.840 0.281 0.000 1.056 192 L CB 0.117 42.415 42.059 0.398 0.000 1.453 192 L HN -0.119 nan 8.230 nan 0.000 0.615 193 K N 1.210 121.726 120.400 0.193 0.000 2.113 193 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 193 K C 0.743 177.462 176.600 0.198 0.000 1.047 193 K CA 1.626 57.980 56.287 0.111 0.000 0.928 193 K CB 0.216 32.739 32.500 0.039 0.000 0.716 193 K HN 0.278 nan 8.250 nan 0.000 0.446 194 N N 0.517 119.335 118.700 0.197 0.000 2.416 194 N HA 0.048 4.788 4.740 -0.000 0.000 0.267 194 N C -0.678 174.932 175.510 0.166 0.000 1.294 194 N CA -0.132 53.030 53.050 0.187 0.000 0.891 194 N CB 0.584 39.131 38.487 0.101 0.000 1.238 194 N HN 0.272 nan 8.380 nan 0.000 0.508 195 M N 1.370 121.101 119.600 0.218 0.000 2.284 195 M HA -0.022 4.457 4.480 -0.000 0.000 0.351 195 M C 1.072 177.384 176.300 0.020 0.000 1.443 195 M CA 0.135 55.506 55.300 0.119 0.000 1.031 195 M CB 0.814 33.521 32.600 0.177 0.000 1.893 195 M HN -0.144 nan 8.290 nan 0.000 0.456 196 V N 6.286 126.180 119.914 -0.033 0.000 2.453 196 V HA -0.288 3.832 4.120 -0.000 0.000 0.252 196 V C 1.940 177.930 176.094 -0.172 0.000 1.068 196 V CA 1.640 63.897 62.300 -0.072 0.000 1.070 196 V CB -1.081 30.686 31.823 -0.093 0.000 0.664 196 V HN 0.941 nan 8.190 nan 0.000 0.461 197 L N -0.609 120.427 121.223 -0.311 0.000 2.189 197 L HA -0.168 4.172 4.340 -0.000 0.000 0.214 197 L C 1.890 178.303 176.870 -0.761 0.000 1.097 197 L CA 2.190 56.665 54.840 -0.609 0.000 0.764 197 L CB -0.480 41.060 42.059 -0.865 0.000 0.900 197 L HN 0.295 nan 8.230 nan 0.000 0.436 198 F N -2.428 117.371 119.950 -0.252 0.000 2.553 198 F HA 0.130 4.657 4.527 -0.000 0.000 0.282 198 F C 2.270 177.999 175.800 -0.118 0.000 1.089 198 F CA 0.837 58.674 58.000 -0.270 0.000 1.411 198 F CB -0.988 37.597 39.000 -0.691 0.000 1.125 198 F HN -0.190 nan 8.300 nan 0.000 0.610 199 T N 0.279 114.885 114.554 0.087 0.000 2.867 199 T HA -0.036 4.314 4.350 -0.000 0.000 0.268 199 T C 0.920 175.656 174.700 0.061 0.000 1.057 199 T CA 0.994 63.155 62.100 0.101 0.000 1.136 199 T CB -0.110 68.818 68.868 0.100 0.000 0.874 199 T HN -0.142 nan 8.240 nan 0.000 0.466 200 R N 2.069 122.580 120.500 0.018 0.000 2.505 200 R HA 0.326 4.666 4.340 -0.000 0.000 0.284 200 R C 0.362 176.652 176.300 -0.017 0.000 1.324 200 R CA -0.144 55.966 56.100 0.018 0.000 1.432 200 R CB 0.106 30.426 30.300 0.033 0.000 1.107 200 R HN 0.465 nan 8.270 nan 0.000 0.587 201 Q N 0.289 120.089 119.800 0.000 0.000 2.541 201 Q HA -0.044 4.296 4.340 -0.000 0.000 0.215 201 Q C 1.517 177.513 176.000 -0.006 0.000 0.977 201 Q CA 0.911 56.705 55.803 -0.014 0.000 0.934 201 Q CB 0.186 28.937 28.738 0.021 0.000 0.988 201 Q HN 0.313 nan 8.270 nan 0.000 0.521 202 R N -0.140 120.365 120.500 0.009 0.000 2.279 202 R HA 0.093 4.433 4.340 -0.000 0.000 0.195 202 R C 0.049 176.362 176.300 0.023 0.000 0.905 202 R CA -0.187 55.923 56.100 0.018 0.000 1.044 202 R CB 0.443 30.762 30.300 0.031 0.000 1.056 202 R HN 0.065 nan 8.270 nan 0.000 0.535 203 L N 2.539 123.781 121.223 0.031 0.000 2.456 203 L HA 0.082 4.422 4.340 -0.000 0.000 0.277 203 L C 0.837 177.722 176.870 0.025 0.000 1.124 203 L CA 0.460 55.338 54.840 0.062 0.000 0.880 203 L CB 1.436 43.553 42.059 0.098 0.000 1.192 203 L HN 0.257 nan 8.230 nan 0.000 0.463 204 S N 5.060 120.790 115.700 0.050 0.000 2.558 204 S HA 0.245 4.715 4.470 -0.000 0.000 0.217 204 S C 0.465 175.108 174.600 0.071 0.000 0.975 204 S CA -0.075 58.159 58.200 0.057 0.000 0.912 204 S CB 0.041 63.290 63.200 0.082 0.000 0.776 204 S HN 0.424 nan 8.310 nan 0.000 0.526 205 I N 2.788 123.411 120.570 0.087 0.000 2.493 205 I HA 0.423 4.593 4.170 -0.000 0.000 0.279 205 I C -0.866 175.298 176.117 0.078 0.000 1.045 205 I CA -0.356 60.990 61.300 0.078 0.000 1.106 205 I CB 1.174 39.237 38.000 0.106 0.000 1.216 205 I HN 0.345 nan 8.210 nan 0.000 0.459 206 Q N 7.405 127.196 119.800 -0.015 0.000 2.377 206 Q HA 0.620 4.959 4.340 -0.000 0.000 0.271 206 Q C -2.696 173.181 176.000 -0.206 0.000 1.077 206 Q CA -1.969 53.710 55.803 -0.207 0.000 0.820 206 Q CB 3.026 31.672 28.738 -0.153 0.000 1.347 206 Q HN 0.309 nan 8.270 nan 0.000 0.444 207 P HA 0.331 nan 4.420 nan 0.000 0.286 207 P C -1.106 175.938 177.300 -0.426 0.000 1.261 207 P CA -0.396 62.251 63.100 -0.756 0.000 0.821 207 P CB 1.266 32.428 31.700 -0.897 0.000 1.013 208 L N 1.036 122.026 121.223 -0.388 0.000 2.346 208 L HA 0.447 4.787 4.340 -0.000 0.000 0.274 208 L C 1.097 177.897 176.870 -0.117 0.000 1.007 208 L CA -0.684 54.073 54.840 -0.138 0.000 0.818 208 L CB 2.106 44.200 42.059 0.058 0.000 1.284 208 L HN 0.336 nan 8.230 nan 0.000 0.424 209 T N 0.065 114.599 114.554 -0.033 0.000 2.868 209 T HA 0.074 4.424 4.350 -0.000 0.000 0.292 209 T C 0.939 175.662 174.700 0.039 0.000 1.028 209 T CA -0.043 62.049 62.100 -0.014 0.000 1.059 209 T CB 1.044 69.915 68.868 0.004 0.000 0.991 209 T HN 0.673 nan 8.240 nan 0.000 0.531 210 Q N 0.973 120.794 119.800 0.034 0.000 2.030 210 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 210 Q C 2.215 178.266 176.000 0.085 0.000 0.986 210 Q CA 1.915 57.749 55.803 0.052 0.000 0.843 210 Q CB -0.043 28.722 28.738 0.044 0.000 0.904 210 Q HN 0.742 nan 8.270 nan 0.000 0.420 211 E N 0.759 120.997 120.200 0.063 0.000 2.021 211 E HA -0.258 4.092 4.350 -0.000 0.000 0.200 211 E C 1.981 178.659 176.600 0.131 0.000 1.015 211 E CA 1.450 57.890 56.400 0.067 0.000 0.824 211 E CB -0.118 29.590 29.700 0.014 0.000 0.762 211 E HN 0.341 nan 8.360 nan 0.000 0.454 212 E N 0.044 120.322 120.200 0.131 0.000 2.065 212 E HA -0.240 4.109 4.350 -0.000 0.000 0.201 212 E C 1.839 178.588 176.600 0.249 0.000 1.016 212 E CA 1.572 58.089 56.400 0.194 0.000 0.818 212 E CB -0.274 29.519 29.700 0.155 0.000 0.749 212 E HN 0.164 nan 8.360 nan 0.000 0.453 213 F N 1.903 121.881 119.950 0.047 0.000 2.069 213 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 213 F C 1.890 177.710 175.800 0.032 0.000 1.113 213 F CA 1.876 59.882 58.000 0.010 0.000 1.214 213 F CB -0.203 38.562 39.000 -0.391 0.000 0.978 213 F HN -0.033 nan 8.300 nan 0.000 0.474 214 D N -0.304 120.150 120.400 0.090 0.000 2.123 214 D HA -0.241 4.399 4.640 -0.000 0.000 0.196 214 D C 2.149 178.446 176.300 -0.005 0.000 0.992 214 D CA 1.483 55.489 54.000 0.010 0.000 0.833 214 D CB -0.860 39.979 40.800 0.066 0.000 0.954 214 D HN 0.340 nan 8.370 nan 0.000 0.455 215 F N 1.698 121.607 119.950 -0.067 0.000 2.134 215 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 215 F C 2.206 177.931 175.800 -0.125 0.000 1.097 215 F CA 0.887 58.832 58.000 -0.092 0.000 1.264 215 F CB -0.335 38.624 39.000 -0.069 0.000 1.001 215 F HN -0.222 nan 8.300 nan 0.000 0.479 216 V N 0.143 119.946 119.914 -0.185 0.000 2.392 216 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 216 V C 2.381 178.247 176.094 -0.379 0.000 1.059 216 V CA 1.540 63.628 62.300 -0.353 0.000 1.051 216 V CB -0.829 30.773 31.823 -0.368 0.000 0.658 216 V HN 0.278 nan 8.190 nan 0.000 0.455 217 L N 0.984 122.043 121.223 -0.275 0.000 2.141 217 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 217 L C 2.732 179.465 176.870 -0.229 0.000 1.094 217 L CA 2.206 56.915 54.840 -0.220 0.000 0.763 217 L CB -0.993 40.934 42.059 -0.219 0.000 0.908 217 L HN 0.568 nan 8.230 nan 0.000 0.437 218 S N -1.192 114.331 115.700 -0.294 0.000 2.383 218 S HA -0.136 4.334 4.470 -0.000 0.000 0.227 218 S C 2.040 176.446 174.600 -0.322 0.000 1.026 218 S CA 0.804 58.838 58.200 -0.277 0.000 0.981 218 S CB -0.782 62.254 63.200 -0.273 0.000 0.818 218 S HN 0.378 nan 8.310 nan 0.000 0.472 219 L N 1.687 122.619 121.223 -0.485 0.000 2.012 219 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 219 L C 3.036 179.784 176.870 -0.204 0.000 1.073 219 L CA 2.193 56.806 54.840 -0.379 0.000 0.748 219 L CB -0.859 40.949 42.059 -0.419 0.000 0.891 219 L HN 0.500 nan 8.230 nan 0.000 0.431 220 E N 0.248 120.329 120.200 -0.199 0.000 2.147 220 E HA -0.281 4.069 4.350 -0.000 0.000 0.199 220 E C 1.953 178.505 176.600 -0.080 0.000 1.005 220 E CA 1.576 57.904 56.400 -0.120 0.000 0.810 220 E CB 0.096 29.732 29.700 -0.107 0.000 0.736 220 E HN 0.409 nan 8.360 nan 0.000 0.460 221 E N 0.290 120.434 120.200 -0.094 0.000 2.208 221 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 221 E C 0.672 177.244 176.600 -0.046 0.000 0.988 221 E CA 0.299 56.663 56.400 -0.061 0.000 0.828 221 E CB -0.118 29.544 29.700 -0.065 0.000 0.763 221 E HN 0.395 nan 8.360 nan 0.000 0.478 222 L N 2.924 124.112 121.223 -0.058 0.000 2.699 222 L HA 0.022 4.362 4.340 -0.000 0.000 0.283 222 L C 0.979 177.845 176.870 -0.007 0.000 1.166 222 L CA 0.111 54.935 54.840 -0.027 0.000 1.043 222 L CB -0.427 41.620 42.059 -0.020 0.000 1.369 222 L HN 0.033 nan 8.230 nan 0.000 0.462 223 E N 0.000 120.199 120.200 -0.001 0.000 2.725 223 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 223 E CA 0.000 56.404 56.400 0.008 0.000 0.976 223 E CB 0.000 29.704 29.700 0.007 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440