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 3dry_1_E DATA FIRST_RESID 42 DATA SEQUENCE VSKWVRLNVG GTYFLTTRQT LcRDPKSFLY RLcQADPDLD SDKDETGAYL DATA SEQUENCE IDRDPTYFGP VLNYLRHGKL VINKDLAEEG VLEEAEFYNI TSLIKLVKDK DATA SEQUENCE IRERDSKTSQ VPVKHVYRVL QCQEEELTQM VSTMSDGWKF EQLVSIGSSX DATA SEQUENCE XXXXEDQAEF LCVVSKELH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 42 V C 0.000 176.107 176.094 0.021 0.000 1.182 42 V CA 0.000 62.317 62.300 0.028 0.000 1.235 42 V CB 0.000 31.828 31.823 0.008 0.000 1.184 43 S N 1.102 116.827 115.700 0.042 0.000 2.354 43 S HA 0.115 4.589 4.470 0.008 0.000 0.200 43 S C 1.461 176.069 174.600 0.014 0.000 1.055 43 S CA 1.824 60.052 58.200 0.046 0.000 1.077 43 S CB 0.427 63.681 63.200 0.090 0.000 0.992 43 S HN 0.805 nan 8.310 nan 0.000 0.423 44 K N -2.074 118.333 120.400 0.011 0.000 3.124 44 K HA 0.054 4.379 4.320 0.008 0.000 0.239 44 K C -1.353 175.143 176.600 -0.173 0.000 2.430 44 K CA -0.149 56.077 56.287 -0.103 0.000 1.531 44 K CB -0.249 32.203 32.500 -0.080 0.000 2.699 44 K HN 0.298 nan 8.250 nan 0.000 0.516 45 W N 1.894 123.205 121.300 0.018 0.000 2.449 45 W HA 0.602 5.266 4.660 0.006 0.000 0.331 45 W C -0.504 176.046 176.519 0.052 0.000 1.119 45 W CA -0.599 56.763 57.345 0.028 0.000 1.240 45 W CB 1.867 31.343 29.460 0.027 0.000 1.251 45 W HN -0.170 nan 8.180 nan 0.000 0.576 46 V N 3.119 123.243 119.914 0.350 0.000 2.709 46 V HA 0.496 4.621 4.120 0.008 0.000 0.308 46 V C -0.525 175.745 176.094 0.292 0.000 1.062 46 V CA -1.398 61.063 62.300 0.268 0.000 0.901 46 V CB 2.137 34.041 31.823 0.135 0.000 1.003 46 V HN 0.467 nan 8.190 nan 0.000 0.425 47 R N 4.364 125.050 120.500 0.310 0.000 2.338 47 R HA 0.684 5.029 4.340 0.008 0.000 0.317 47 R C -0.582 175.941 176.300 0.371 0.000 0.968 47 R CA -0.524 55.766 56.100 0.317 0.000 0.849 47 R CB 1.526 31.989 30.300 0.271 0.000 1.128 47 R HN 0.544 nan 8.270 nan 0.000 0.448 48 L N 1.289 122.725 121.223 0.356 0.000 2.891 48 L HA 0.448 4.793 4.340 0.008 0.000 0.216 48 L C 0.401 177.433 176.870 0.271 0.000 1.209 48 L CA -0.820 54.195 54.840 0.291 0.000 0.957 48 L CB 0.381 42.563 42.059 0.205 0.000 1.876 48 L HN 0.642 nan 8.230 nan 0.000 0.532 49 N N -0.182 118.598 118.700 0.133 0.000 3.409 49 N HA 0.060 4.805 4.740 0.008 0.000 0.169 49 N C -1.685 173.803 175.510 -0.036 0.000 1.443 49 N CA -0.053 52.975 53.050 -0.036 0.000 0.933 49 N CB 0.335 38.704 38.487 -0.198 0.000 1.669 49 N HN 0.166 nan 8.380 nan 0.000 0.640 50 V N 1.377 121.292 119.914 0.001 0.000 2.427 50 V HA 0.443 4.568 4.120 0.008 0.000 0.268 50 V C 1.700 177.794 176.094 -0.001 0.000 1.046 50 V CA 0.833 63.070 62.300 -0.106 0.000 0.970 50 V CB 0.752 32.347 31.823 -0.379 0.000 1.001 50 V HN 0.738 nan 8.190 nan 0.000 0.476 51 G N 4.233 113.013 108.800 -0.034 0.000 2.200 51 G HA2 -0.103 3.862 3.960 0.008 0.000 0.267 51 G HA3 -0.103 3.862 3.960 0.008 0.000 0.267 51 G C 1.035 175.930 174.900 -0.010 0.000 0.993 51 G CA 0.570 45.662 45.100 -0.013 0.000 0.701 51 G HN 2.290 nan 8.290 nan 0.000 0.524 52 G N -2.106 106.667 108.800 -0.046 0.000 2.141 52 G HA2 0.322 4.287 3.960 0.008 0.000 0.195 52 G HA3 0.322 4.287 3.960 0.008 0.000 0.195 52 G C 0.275 175.139 174.900 -0.061 0.000 1.012 52 G CA 1.005 46.054 45.100 -0.084 0.000 0.696 52 G HN 2.687 nan 8.290 nan 0.000 0.508 53 T N -2.031 112.511 114.554 -0.019 0.000 3.050 53 T HA 0.591 4.945 4.350 0.008 0.000 0.310 53 T C -0.220 174.567 174.700 0.145 0.000 0.978 53 T CA -0.812 61.332 62.100 0.073 0.000 1.013 53 T CB 1.128 70.078 68.868 0.137 0.000 1.000 53 T HN 0.375 nan 8.240 nan 0.000 0.447 54 Y N 2.393 122.754 120.300 0.102 0.000 2.480 54 Y HA 0.494 5.049 4.550 0.007 0.000 0.338 54 Y C 0.279 176.245 175.900 0.111 0.000 1.220 54 Y CA -0.289 57.901 58.100 0.150 0.000 1.430 54 Y CB 0.552 39.055 38.460 0.071 0.000 1.311 54 Y HN 0.614 nan 8.280 nan 0.000 0.575 55 F N 2.377 122.497 119.950 0.283 0.000 2.546 55 F HA 0.504 5.034 4.527 0.005 0.000 0.320 55 F C -0.772 175.161 175.800 0.221 0.000 1.076 55 F CA -1.129 57.018 58.000 0.244 0.000 0.928 55 F CB 1.632 40.820 39.000 0.313 0.000 1.189 55 F HN 0.198 nan 8.300 nan 0.000 0.465 56 L N 2.197 123.607 121.223 0.312 0.000 2.346 56 L HA 0.824 5.169 4.340 0.008 0.000 0.276 56 L C -0.429 176.629 176.870 0.314 0.000 1.006 56 L CA 0.076 55.069 54.840 0.255 0.000 0.817 56 L CB 1.722 43.839 42.059 0.097 0.000 1.272 56 L HN 0.694 nan 8.230 nan 0.000 0.421 57 T N 1.309 116.083 114.554 0.367 0.000 2.693 57 T HA 0.600 4.954 4.350 0.008 0.000 0.304 57 T C -1.209 173.665 174.700 0.290 0.000 1.471 57 T CA 0.163 62.462 62.100 0.332 0.000 0.993 57 T CB 1.171 70.144 68.868 0.175 0.000 1.554 57 T HN 0.919 nan 8.240 nan 0.000 0.496 58 T N 0.247 114.801 114.554 -0.001 0.000 2.824 58 T HA 0.459 4.814 4.350 0.008 0.000 0.280 58 T C 1.271 175.867 174.700 -0.173 0.000 0.995 58 T CA -0.547 61.388 62.100 -0.276 0.000 1.009 58 T CB 1.520 70.025 68.868 -0.604 0.000 0.955 58 T HN 0.782 nan 8.240 nan 0.000 0.452 59 R N 1.510 121.913 120.500 -0.161 0.000 2.224 59 R HA -0.311 4.033 4.340 0.008 0.000 0.255 59 R C 2.382 178.594 176.300 -0.147 0.000 1.130 59 R CA 2.654 58.669 56.100 -0.142 0.000 0.957 59 R CB -0.547 29.672 30.300 -0.135 0.000 0.907 59 R HN 0.918 nan 8.270 nan 0.000 0.446 60 Q N -0.951 118.751 119.800 -0.164 0.000 2.197 60 Q HA -0.183 4.162 4.340 0.008 0.000 0.207 60 Q C 1.349 177.287 176.000 -0.103 0.000 0.984 60 Q CA 2.257 57.980 55.803 -0.134 0.000 0.869 60 Q CB 0.035 28.676 28.738 -0.162 0.000 0.906 60 Q HN 0.484 nan 8.270 nan 0.000 0.426 61 T N 0.569 115.059 114.554 -0.108 0.000 2.951 61 T HA -0.010 4.345 4.350 0.008 0.000 0.268 61 T C 1.523 176.190 174.700 -0.056 0.000 1.073 61 T CA 0.687 62.739 62.100 -0.081 0.000 1.134 61 T CB 0.052 68.875 68.868 -0.075 0.000 0.884 61 T HN 0.270 nan 8.240 nan 0.000 0.479 62 L N 0.385 121.568 121.223 -0.067 0.000 2.558 62 L HA 0.145 4.490 4.340 0.008 0.000 0.225 62 L C 1.512 178.378 176.870 -0.006 0.000 1.128 62 L CA 0.129 54.934 54.840 -0.058 0.000 0.868 62 L CB -0.230 41.755 42.059 -0.123 0.000 1.006 62 L HN 0.340 nan 8.230 nan 0.000 0.454 63 c N -1.268 117.337 118.600 0.008 0.000 2.791 63 c HA 0.103 4.678 4.570 0.008 0.000 0.270 63 c C 2.597 176.799 174.090 0.187 0.000 1.257 63 c CA -0.509 55.909 56.329 0.148 0.000 1.699 63 c CB -0.897 41.643 42.510 0.051 0.000 1.904 63 c HN 0.485 nan 8.230 nan 0.000 0.603 64 R N 1.822 122.376 120.500 0.090 0.000 2.096 64 R HA -0.143 4.201 4.340 0.008 0.000 0.240 64 R C 0.130 176.477 176.300 0.078 0.000 1.139 64 R CA 1.646 57.782 56.100 0.062 0.000 0.952 64 R CB -0.059 30.257 30.300 0.027 0.000 0.854 64 R HN 0.379 nan 8.270 nan 0.000 0.436 65 D N -0.689 119.770 120.400 0.100 0.000 2.440 65 D HA 0.165 4.810 4.640 0.008 0.000 0.239 65 D C -2.063 174.223 176.300 -0.024 0.000 1.084 65 D CA -2.304 51.725 54.000 0.048 0.000 0.843 65 D CB 2.022 42.872 40.800 0.085 0.000 1.097 65 D HN 0.091 nan 8.370 nan 0.000 0.531 66 P HA 0.124 nan 4.420 nan 0.000 0.257 66 P C 0.163 177.117 177.300 -0.576 0.000 1.281 66 P CA 0.145 62.680 63.100 -0.942 0.000 0.826 66 P CB 0.330 31.389 31.700 -1.068 0.000 1.237 67 K N -0.627 119.638 120.400 -0.224 0.000 2.514 67 K HA 0.257 4.582 4.320 0.008 0.000 0.207 67 K C 0.445 177.039 176.600 -0.010 0.000 1.035 67 K CA -0.059 56.164 56.287 -0.107 0.000 1.113 67 K CB 0.682 33.134 32.500 -0.080 0.000 0.846 67 K HN -0.045 nan 8.250 nan 0.000 0.491 68 S N -0.044 115.680 115.700 0.041 0.000 2.578 68 S HA 0.216 4.691 4.470 0.008 0.000 0.301 68 S C 0.671 175.388 174.600 0.195 0.000 1.091 68 S CA -0.792 57.484 58.200 0.127 0.000 1.032 68 S CB 0.662 63.950 63.200 0.147 0.000 1.064 68 S HN 0.252 nan 8.310 nan 0.000 0.508 69 F N 3.697 123.692 119.950 0.075 0.000 2.087 69 F HA -0.141 4.390 4.527 0.007 0.000 0.299 69 F C 1.494 177.361 175.800 0.110 0.000 1.100 69 F CA 1.960 60.001 58.000 0.069 0.000 1.226 69 F CB -0.757 38.271 39.000 0.046 0.000 0.983 69 F HN 0.639 nan 8.300 nan 0.000 0.479 70 L N -1.183 119.981 121.223 -0.099 0.000 2.127 70 L HA -0.262 4.083 4.340 0.008 0.000 0.211 70 L C 2.343 179.087 176.870 -0.211 0.000 1.089 70 L CA 1.461 56.132 54.840 -0.283 0.000 0.757 70 L CB -1.085 40.912 42.059 -0.103 0.000 0.899 70 L HN 0.220 nan 8.230 nan 0.000 0.434 71 Y N 0.892 121.098 120.300 -0.156 0.000 2.241 71 Y HA -0.287 4.267 4.550 0.007 0.000 0.286 71 Y C 2.679 178.497 175.900 -0.136 0.000 1.166 71 Y CA 1.514 59.546 58.100 -0.113 0.000 1.203 71 Y CB -0.127 38.304 38.460 -0.049 0.000 0.977 71 Y HN 0.038 nan 8.280 nan 0.000 0.529 72 R N -0.806 119.625 120.500 -0.116 0.000 2.148 72 R HA -0.127 4.218 4.340 0.008 0.000 0.227 72 R C 1.766 177.916 176.300 -0.251 0.000 1.103 72 R CA 1.319 57.332 56.100 -0.145 0.000 0.983 72 R CB -0.364 29.912 30.300 -0.041 0.000 0.874 72 R HN 0.325 nan 8.270 nan 0.000 0.451 73 L N -0.113 120.871 121.223 -0.398 0.000 2.395 73 L HA -0.098 4.246 4.340 0.008 0.000 0.218 73 L C 2.479 179.107 176.870 -0.403 0.000 1.130 73 L CA 0.962 55.477 54.840 -0.541 0.000 0.826 73 L CB -0.473 41.054 42.059 -0.885 0.000 0.941 73 L HN 0.293 nan 8.230 nan 0.000 0.451 74 c N -1.736 116.641 118.600 -0.372 0.000 2.533 74 c HA 0.027 4.602 4.570 0.008 0.000 0.272 74 c C 2.508 176.410 174.090 -0.314 0.000 1.371 74 c CA -0.146 55.984 56.329 -0.332 0.000 1.758 74 c CB -0.220 42.067 42.510 -0.371 0.000 1.972 74 c HN 0.506 nan 8.230 nan 0.000 0.522 75 Q N 0.900 120.491 119.800 -0.349 0.000 2.123 75 Q HA 0.266 4.611 4.340 0.008 0.000 0.196 75 Q C 1.168 177.104 176.000 -0.107 0.000 0.958 75 Q CA 1.532 57.192 55.803 -0.238 0.000 0.841 75 Q CB 0.067 28.662 28.738 -0.239 0.000 0.915 75 Q HN 0.965 nan 8.270 nan 0.000 0.455 76 A N 2.319 125.099 122.820 -0.067 0.000 3.810 76 A HA -0.103 4.221 4.320 0.008 0.000 0.239 76 A C -0.840 176.766 177.584 0.036 0.000 1.198 76 A CA 0.235 52.286 52.037 0.023 0.000 0.765 76 A CB -1.875 17.137 19.000 0.019 0.000 1.007 76 A HN 0.238 nan 8.150 nan 0.000 0.403 77 D N 1.566 122.001 120.400 0.057 0.000 2.343 77 D HA 0.534 5.179 4.640 0.008 0.000 0.255 77 D C -0.698 175.647 176.300 0.075 0.000 1.187 77 D CA -1.442 52.594 54.000 0.060 0.000 0.875 77 D CB 0.971 41.811 40.800 0.066 0.000 1.136 77 D HN 0.184 nan 8.370 nan 0.000 0.469 78 P HA -0.066 nan 4.420 nan 0.000 0.220 78 P C 0.302 177.633 177.300 0.052 0.000 1.148 78 P CA 0.809 63.936 63.100 0.045 0.000 0.803 78 P CB 0.307 32.028 31.700 0.034 0.000 0.782 79 D N -1.311 119.128 120.400 0.066 0.000 2.350 79 D HA 0.098 4.742 4.640 0.008 0.000 0.213 79 D C 0.757 177.118 176.300 0.101 0.000 1.031 79 D CA 0.448 54.492 54.000 0.073 0.000 0.861 79 D CB 0.327 41.169 40.800 0.071 0.000 0.926 79 D HN 0.240 nan 8.370 nan 0.000 0.520 80 L N 1.041 122.340 121.223 0.127 0.000 3.047 80 L HA 0.210 4.555 4.340 0.008 0.000 0.242 80 L C 0.446 177.390 176.870 0.124 0.000 1.315 80 L CA 0.012 54.957 54.840 0.174 0.000 1.042 80 L CB 0.662 42.875 42.059 0.255 0.000 1.420 80 L HN -0.280 nan 8.230 nan 0.000 0.517 81 D N -1.204 119.229 120.400 0.054 0.000 2.479 81 D HA -0.012 4.632 4.640 0.008 0.000 0.221 81 D C 2.020 178.309 176.300 -0.017 0.000 1.104 81 D CA 0.664 54.654 54.000 -0.016 0.000 0.849 81 D CB 0.781 41.576 40.800 -0.008 0.000 1.072 81 D HN 0.310 nan 8.370 nan 0.000 0.502 82 S N 0.882 116.591 115.700 0.015 0.000 2.356 82 S HA -0.149 4.325 4.470 0.008 0.000 0.223 82 S C 1.225 175.832 174.600 0.012 0.000 1.032 82 S CA 0.961 59.170 58.200 0.014 0.000 1.005 82 S CB -0.269 62.947 63.200 0.027 0.000 0.867 82 S HN -0.065 nan 8.310 nan 0.000 0.449 83 D N 1.983 122.406 120.400 0.038 0.000 2.332 83 D HA 0.229 4.874 4.640 0.008 0.000 0.244 83 D C 0.084 176.393 176.300 0.015 0.000 1.136 83 D CA 0.437 54.471 54.000 0.057 0.000 0.884 83 D CB -0.157 40.722 40.800 0.130 0.000 0.906 83 D HN 0.544 nan 8.370 nan 0.000 0.520 84 K N 1.173 121.531 120.400 -0.069 0.000 2.118 84 K HA 0.139 4.464 4.320 0.008 0.000 0.267 84 K C 0.419 176.988 176.600 -0.052 0.000 0.991 84 K CA -0.735 55.471 56.287 -0.136 0.000 0.916 84 K CB 1.302 33.651 32.500 -0.252 0.000 1.041 84 K HN 0.004 nan 8.250 nan 0.000 0.455 85 D N 0.450 120.837 120.400 -0.022 0.000 2.541 85 D HA 0.001 4.645 4.640 0.008 0.000 0.276 85 D C 0.841 177.152 176.300 0.018 0.000 1.190 85 D CA -0.181 53.828 54.000 0.014 0.000 1.095 85 D CB 0.120 40.947 40.800 0.045 0.000 1.173 85 D HN 0.402 nan 8.370 nan 0.000 0.604 86 E N -0.807 119.417 120.200 0.040 0.000 2.046 86 E HA -0.116 4.239 4.350 0.008 0.000 0.190 86 E C 1.921 178.543 176.600 0.037 0.000 0.982 86 E CA 2.359 58.779 56.400 0.033 0.000 0.800 86 E CB -0.742 28.981 29.700 0.037 0.000 0.756 86 E HN 0.597 nan 8.360 nan 0.000 0.449 87 T N -2.917 111.682 114.554 0.075 0.000 3.155 87 T HA 0.074 4.429 4.350 0.008 0.000 0.264 87 T C 1.555 176.286 174.700 0.052 0.000 1.160 87 T CA 1.092 63.229 62.100 0.063 0.000 1.075 87 T CB -0.318 68.613 68.868 0.105 0.000 0.921 87 T HN 0.373 nan 8.240 nan 0.000 0.533 88 G N 0.815 109.637 108.800 0.037 0.000 2.225 88 G HA2 -0.101 3.864 3.960 0.008 0.000 0.254 88 G HA3 -0.101 3.864 3.960 0.008 0.000 0.254 88 G C 0.396 175.294 174.900 -0.004 0.000 0.988 88 G CA -0.037 45.062 45.100 -0.002 0.000 0.625 88 G HN 1.264 nan 8.290 nan 0.000 0.527 89 A N -0.405 122.480 122.820 0.108 0.000 2.366 89 A HA 0.650 4.975 4.320 0.008 0.000 0.249 89 A C 0.068 177.704 177.584 0.087 0.000 1.084 89 A CA -0.098 52.056 52.037 0.196 0.000 0.794 89 A CB 0.267 19.485 19.000 0.363 0.000 1.034 89 A HN 0.661 nan 8.150 nan 0.000 0.491 90 Y N 0.116 120.475 120.300 0.098 0.000 2.299 90 Y HA 0.399 4.954 4.550 0.008 0.000 0.326 90 Y C 0.050 175.984 175.900 0.058 0.000 1.164 90 Y CA -0.416 57.726 58.100 0.069 0.000 1.234 90 Y CB 0.868 39.357 38.460 0.048 0.000 1.219 90 Y HN 0.350 nan 8.280 nan 0.000 0.497 91 L N 4.473 125.813 121.223 0.194 0.000 2.322 91 L HA 0.501 4.846 4.340 0.008 0.000 0.279 91 L C -0.408 176.551 176.870 0.148 0.000 1.036 91 L CA -1.045 53.861 54.840 0.110 0.000 0.807 91 L CB 1.011 43.106 42.059 0.060 0.000 1.226 91 L HN 0.510 nan 8.230 nan 0.000 0.433 92 I N 1.785 122.404 120.570 0.081 0.000 2.529 92 I HA 0.116 4.290 4.170 0.008 0.000 0.284 92 I C -0.616 175.490 176.117 -0.018 0.000 1.088 92 I CA -0.561 60.797 61.300 0.095 0.000 1.062 92 I CB 2.095 40.159 38.000 0.107 0.000 1.218 92 I HN 0.494 nan 8.210 nan 0.000 0.442 93 D N 7.211 127.582 120.400 -0.049 0.000 2.662 93 D HA 0.114 4.759 4.640 0.008 0.000 0.228 93 D C -0.103 176.057 176.300 -0.233 0.000 1.093 93 D CA 0.382 54.313 54.000 -0.116 0.000 1.075 93 D CB 0.180 40.918 40.800 -0.103 0.000 1.122 93 D HN 0.236 nan 8.370 nan 0.000 0.475 94 R N 0.794 121.170 120.500 -0.206 0.000 2.831 94 R HA 0.298 4.643 4.340 0.008 0.000 0.266 94 R C -0.932 175.310 176.300 -0.097 0.000 1.051 94 R CA -0.785 55.163 56.100 -0.253 0.000 0.943 94 R CB 0.533 30.606 30.300 -0.378 0.000 1.228 94 R HN 0.166 nan 8.270 nan 0.000 0.467 95 D N 3.195 123.575 120.400 -0.034 0.000 2.365 95 D HA 0.158 4.803 4.640 0.008 0.000 0.237 95 D C -1.427 175.004 176.300 0.220 0.000 1.190 95 D CA -1.683 52.375 54.000 0.097 0.000 0.867 95 D CB 1.234 42.114 40.800 0.132 0.000 1.050 95 D HN 0.068 nan 8.370 nan 0.000 0.491 96 P HA -0.088 nan 4.420 nan 0.000 0.230 96 P C 1.351 178.868 177.300 0.363 0.000 1.158 96 P CA 0.490 63.789 63.100 0.332 0.000 0.769 96 P CB 0.469 32.418 31.700 0.415 0.000 0.807 97 T N -0.260 114.444 114.554 0.250 0.000 2.622 97 T HA -0.176 4.179 4.350 0.008 0.000 0.266 97 T C 1.459 176.174 174.700 0.026 0.000 1.047 97 T CA 1.689 63.830 62.100 0.068 0.000 1.159 97 T CB -0.852 67.949 68.868 -0.111 0.000 0.863 97 T HN 0.126 nan 8.240 nan 0.000 0.422 98 Y N -0.411 119.985 120.300 0.160 0.000 2.519 98 Y HA 0.244 4.799 4.550 0.007 0.000 0.287 98 Y C 1.823 177.832 175.900 0.182 0.000 1.128 98 Y CA -0.276 57.911 58.100 0.145 0.000 1.282 98 Y CB -0.464 38.068 38.460 0.120 0.000 1.027 98 Y HN 0.289 nan 8.280 nan 0.000 0.551 99 F N 0.375 120.428 119.950 0.172 0.000 2.234 99 F HA -0.013 4.520 4.527 0.010 0.000 0.299 99 F C 2.283 178.035 175.800 -0.079 0.000 1.087 99 F CA 1.002 59.011 58.000 0.015 0.000 1.340 99 F CB -0.412 38.490 39.000 -0.163 0.000 1.031 99 F HN 0.048 nan 8.300 nan 0.000 0.500 100 G N 1.313 110.049 108.800 -0.107 0.000 2.672 100 G HA2 -0.319 3.646 3.960 0.008 0.000 0.218 100 G HA3 -0.319 3.646 3.960 0.008 0.000 0.218 100 G C -0.669 174.136 174.900 -0.158 0.000 1.238 100 G CA 1.284 46.340 45.100 -0.073 0.000 0.791 100 G HN 0.283 nan 8.290 nan 0.000 0.606 101 P HA -0.147 nan 4.420 nan 0.000 0.217 101 P C 2.244 179.524 177.300 -0.034 0.000 1.162 101 P CA 1.641 64.740 63.100 -0.002 0.000 0.901 101 P CB -0.359 31.372 31.700 0.052 0.000 0.793 102 V N -0.645 119.217 119.914 -0.086 0.000 2.252 102 V HA -0.250 3.875 4.120 0.008 0.000 0.249 102 V C 2.462 178.426 176.094 -0.216 0.000 1.056 102 V CA 2.065 64.302 62.300 -0.105 0.000 1.022 102 V CB -1.324 30.448 31.823 -0.085 0.000 0.641 102 V HN 0.067 nan 8.190 nan 0.000 0.445 103 L N 0.368 121.253 121.223 -0.563 0.000 2.083 103 L HA -0.161 4.184 4.340 0.008 0.000 0.209 103 L C 2.014 178.728 176.870 -0.260 0.000 1.083 103 L CA 1.942 56.469 54.840 -0.522 0.000 0.752 103 L CB -1.215 40.359 42.059 -0.808 0.000 0.899 103 L HN 0.381 nan 8.230 nan 0.000 0.433 104 N N -1.507 117.066 118.700 -0.211 0.000 2.025 104 N HA -0.303 4.441 4.740 0.008 0.000 0.194 104 N C 1.921 177.295 175.510 -0.227 0.000 1.044 104 N CA 1.649 54.550 53.050 -0.249 0.000 0.851 104 N CB -0.413 38.002 38.487 -0.120 0.000 1.036 104 N HN 0.459 nan 8.380 nan 0.000 0.422 105 Y N 2.218 122.466 120.300 -0.087 0.000 2.139 105 Y HA -0.225 4.327 4.550 0.004 0.000 0.282 105 Y C 2.055 177.949 175.900 -0.009 0.000 1.179 105 Y CA 1.459 59.576 58.100 0.028 0.000 1.161 105 Y CB -0.377 38.098 38.460 0.025 0.000 0.970 105 Y HN 0.076 nan 8.280 nan 0.000 0.511 106 L N -0.442 120.773 121.223 -0.014 0.000 2.201 106 L HA -0.186 4.159 4.340 0.008 0.000 0.212 106 L C 2.480 179.254 176.870 -0.160 0.000 1.105 106 L CA 1.375 56.168 54.840 -0.078 0.000 0.775 106 L CB -0.460 41.587 42.059 -0.019 0.000 0.913 106 L HN 0.193 nan 8.230 nan 0.000 0.440 107 R N -0.819 119.554 120.500 -0.210 0.000 2.075 107 R HA -0.067 4.278 4.340 0.008 0.000 0.226 107 R C 1.558 177.776 176.300 -0.136 0.000 1.114 107 R CA 1.438 57.418 56.100 -0.199 0.000 0.972 107 R CB -0.043 30.101 30.300 -0.260 0.000 0.869 107 R HN 0.640 nan 8.270 nan 0.000 0.437 108 H N -3.798 115.178 119.070 -0.157 0.000 3.367 108 H HA 0.306 4.867 4.556 0.008 0.000 0.257 108 H C 0.475 175.670 175.328 -0.221 0.000 1.201 108 H CA 0.027 55.985 56.048 -0.150 0.000 1.102 108 H CB 0.914 30.625 29.762 -0.084 0.000 1.656 108 H HN 0.235 nan 8.280 nan 0.000 0.662 109 G N 2.116 110.827 108.800 -0.148 0.000 2.246 109 G HA2 -0.245 3.719 3.960 0.008 0.000 0.273 109 G HA3 -0.245 3.719 3.960 0.008 0.000 0.273 109 G C -0.453 174.365 174.900 -0.137 0.000 1.055 109 G CA 0.281 45.095 45.100 -0.477 0.000 0.851 109 G HN 0.370 nan 8.290 nan 0.000 0.500 110 K N -0.802 119.638 120.400 0.067 0.000 2.426 110 K HA 0.524 4.849 4.320 0.008 0.000 0.251 110 K C -0.488 176.257 176.600 0.242 0.000 0.941 110 K CA -1.092 55.224 56.287 0.048 0.000 0.808 110 K CB 2.427 34.743 32.500 -0.306 0.000 1.265 110 K HN 0.214 nan 8.250 nan 0.000 0.432 111 L N 3.256 124.588 121.223 0.182 0.000 2.315 111 L HA 0.200 4.544 4.340 0.008 0.000 0.278 111 L C -0.391 176.544 176.870 0.109 0.000 1.088 111 L CA -0.742 54.197 54.840 0.164 0.000 0.899 111 L CB 0.428 42.556 42.059 0.114 0.000 1.277 111 L HN 0.353 nan 8.230 nan 0.000 0.431 112 V N 3.041 123.034 119.914 0.132 0.000 2.465 112 V HA 0.594 4.719 4.120 0.008 0.000 0.279 112 V C -0.062 176.078 176.094 0.077 0.000 1.045 112 V CA -0.413 61.945 62.300 0.096 0.000 0.938 112 V CB 1.277 33.175 31.823 0.126 0.000 0.986 112 V HN 0.544 nan 8.190 nan 0.000 0.467 113 I N 3.835 124.438 120.570 0.054 0.000 2.619 113 I HA 0.458 4.632 4.170 0.008 0.000 0.292 113 I C -0.690 175.443 176.117 0.026 0.000 1.100 113 I CA -0.752 60.573 61.300 0.041 0.000 1.043 113 I CB 2.360 40.387 38.000 0.046 0.000 1.239 113 I HN 0.639 nan 8.210 nan 0.000 0.420 114 N N 5.286 123.994 118.700 0.013 0.000 2.525 114 N HA 0.183 4.928 4.740 0.008 0.000 0.271 114 N C 0.638 176.150 175.510 0.004 0.000 1.194 114 N CA -0.274 52.779 53.050 0.005 0.000 0.964 114 N CB 1.300 39.782 38.487 -0.009 0.000 1.126 114 N HN 0.514 nan 8.380 nan 0.000 0.452 115 K N 0.675 121.079 120.400 0.007 0.000 2.147 115 K HA -0.194 4.131 4.320 0.008 0.000 0.205 115 K C 0.890 177.496 176.600 0.010 0.000 1.049 115 K CA 1.796 58.089 56.287 0.010 0.000 0.936 115 K CB 0.008 32.514 32.500 0.009 0.000 0.722 115 K HN 0.684 nan 8.250 nan 0.000 0.446 116 D N 0.140 120.542 120.400 0.003 0.000 2.137 116 D HA -0.110 4.535 4.640 0.008 0.000 0.202 116 D C 0.399 176.703 176.300 0.007 0.000 0.970 116 D CA 0.227 54.229 54.000 0.004 0.000 0.837 116 D CB -0.146 40.653 40.800 -0.002 0.000 0.981 116 D HN -0.130 nan 8.370 nan 0.000 0.475 117 L N 0.931 122.143 121.223 -0.018 0.000 2.529 117 L HA 0.223 4.568 4.340 0.008 0.000 0.287 117 L C 0.520 177.430 176.870 0.067 0.000 1.241 117 L CA 0.108 54.925 54.840 -0.038 0.000 0.857 117 L CB 0.241 42.221 42.059 -0.133 0.000 1.113 117 L HN 0.221 nan 8.230 nan 0.000 0.504 118 A N 3.288 126.225 122.820 0.194 0.000 2.309 118 A HA 0.328 4.653 4.320 0.008 0.000 0.290 118 A C 1.094 178.824 177.584 0.243 0.000 1.206 118 A CA -0.616 51.555 52.037 0.222 0.000 0.850 118 A CB 0.156 19.299 19.000 0.239 0.000 1.118 118 A HN 0.810 nan 8.150 nan 0.000 0.523 119 E N 2.784 123.067 120.200 0.138 0.000 2.153 119 E HA -0.234 4.120 4.350 0.008 0.000 0.194 119 E C 0.746 177.403 176.600 0.096 0.000 0.988 119 E CA 1.529 57.998 56.400 0.115 0.000 0.811 119 E CB -0.225 29.517 29.700 0.071 0.000 0.746 119 E HN 0.812 nan 8.360 nan 0.000 0.466 120 E N 1.015 121.255 120.200 0.068 0.000 2.153 120 E HA -0.074 4.281 4.350 0.008 0.000 0.194 120 E C 2.113 178.692 176.600 -0.036 0.000 0.988 120 E CA 1.317 57.727 56.400 0.016 0.000 0.811 120 E CB -0.559 29.142 29.700 0.002 0.000 0.746 120 E HN 0.488 nan 8.360 nan 0.000 0.466 121 G N -0.100 108.661 108.800 -0.065 0.000 2.421 121 G HA2 -0.161 3.804 3.960 0.008 0.000 0.217 121 G HA3 -0.161 3.804 3.960 0.008 0.000 0.217 121 G C 1.662 176.474 174.900 -0.146 0.000 1.143 121 G CA 0.575 45.430 45.100 -0.408 0.000 0.784 121 G HN 0.158 nan 8.290 nan 0.000 0.541 122 V N 0.829 120.847 119.914 0.173 0.000 2.244 122 V HA -0.125 4.000 4.120 0.008 0.000 0.244 122 V C 2.625 178.783 176.094 0.106 0.000 1.042 122 V CA 1.560 63.983 62.300 0.204 0.000 1.006 122 V CB -0.637 31.302 31.823 0.192 0.000 0.641 122 V HN 0.345 nan 8.190 nan 0.000 0.446 123 L N 0.356 121.618 121.223 0.064 0.000 2.011 123 L HA -0.283 4.061 4.340 0.008 0.000 0.225 123 L C 2.526 179.416 176.870 0.033 0.000 1.084 123 L CA 2.254 57.116 54.840 0.037 0.000 0.791 123 L CB -0.871 41.199 42.059 0.018 0.000 0.898 123 L HN 0.350 nan 8.230 nan 0.000 0.440 124 E N -0.687 119.511 120.200 -0.003 0.000 2.110 124 E HA -0.205 4.150 4.350 0.008 0.000 0.193 124 E C 2.087 178.691 176.600 0.006 0.000 0.988 124 E CA 1.292 57.678 56.400 -0.024 0.000 0.804 124 E CB -0.069 29.574 29.700 -0.094 0.000 0.745 124 E HN 0.618 nan 8.360 nan 0.000 0.458 125 E N 0.168 120.394 120.200 0.043 0.000 2.158 125 E HA -0.046 4.309 4.350 0.008 0.000 0.191 125 E C 1.981 178.770 176.600 0.315 0.000 0.982 125 E CA 0.651 57.137 56.400 0.143 0.000 0.823 125 E CB -0.122 29.743 29.700 0.274 0.000 0.766 125 E HN 0.167 nan 8.360 nan 0.000 0.468 126 A N 1.778 124.743 122.820 0.242 0.000 1.865 126 A HA -0.252 4.073 4.320 0.008 0.000 0.217 126 A C 2.081 179.776 177.584 0.185 0.000 1.191 126 A CA 1.797 53.965 52.037 0.219 0.000 0.623 126 A CB -0.576 18.480 19.000 0.093 0.000 0.826 126 A HN 0.214 nan 8.150 nan 0.000 0.444 127 E N -1.406 118.860 120.200 0.111 0.000 2.038 127 E HA -0.217 4.138 4.350 0.008 0.000 0.195 127 E C 1.799 178.439 176.600 0.067 0.000 1.000 127 E CA 1.427 57.868 56.400 0.068 0.000 0.803 127 E CB -0.361 29.363 29.700 0.039 0.000 0.750 127 E HN 0.646 nan 8.360 nan 0.000 0.448 128 F N 0.769 120.659 119.950 -0.099 0.000 2.043 128 F HA -0.323 4.209 4.527 0.007 0.000 0.297 128 F C 1.960 177.665 175.800 -0.159 0.000 1.118 128 F CA 1.833 59.704 58.000 -0.215 0.000 1.202 128 F CB -0.499 38.253 39.000 -0.414 0.000 0.965 128 F HN 0.060 nan 8.300 nan 0.000 0.482 129 Y N -0.160 120.254 120.300 0.190 0.000 2.421 129 Y HA -0.105 4.449 4.550 0.006 0.000 0.292 129 Y C 1.073 177.005 175.900 0.053 0.000 1.136 129 Y CA 1.103 59.292 58.100 0.148 0.000 1.255 129 Y CB -0.558 38.074 38.460 0.287 0.000 0.991 129 Y HN 0.201 nan 8.280 nan 0.000 0.552 130 N N 0.931 119.718 118.700 0.145 0.000 2.590 130 N HA -0.202 4.543 4.740 0.008 0.000 0.273 130 N C -1.363 174.199 175.510 0.086 0.000 1.210 130 N CA 0.069 53.161 53.050 0.069 0.000 0.676 130 N CB -1.080 37.415 38.487 0.013 0.000 0.881 130 N HN 0.293 nan 8.380 nan 0.000 0.550 131 I N 2.516 123.128 120.570 0.071 0.000 2.464 131 I HA 0.100 4.275 4.170 0.008 0.000 0.277 131 I C 1.491 177.595 176.117 -0.022 0.000 1.040 131 I CA -0.568 60.749 61.300 0.027 0.000 1.153 131 I CB 1.463 39.465 38.000 0.003 0.000 1.274 131 I HN 0.201 nan 8.210 nan 0.000 0.469 132 T N 1.760 116.308 114.554 -0.011 0.000 2.833 132 T HA -0.135 4.220 4.350 0.008 0.000 0.269 132 T C 1.943 176.621 174.700 -0.037 0.000 1.054 132 T CA 1.879 63.968 62.100 -0.018 0.000 1.135 132 T CB 0.036 68.899 68.868 -0.008 0.000 0.869 132 T HN 0.652 nan 8.240 nan 0.000 0.466 133 S N 2.048 117.724 115.700 -0.040 0.000 2.353 133 S HA -0.081 4.393 4.470 0.008 0.000 0.222 133 S C 1.942 176.440 174.600 -0.171 0.000 1.035 133 S CA 0.867 59.038 58.200 -0.048 0.000 1.025 133 S CB -0.701 62.533 63.200 0.057 0.000 0.902 133 S HN 0.270 nan 8.310 nan 0.000 0.440 134 L N 1.763 122.769 121.223 -0.361 0.000 2.093 134 L HA 0.165 4.509 4.340 0.008 0.000 0.208 134 L C 2.036 178.795 176.870 -0.184 0.000 1.085 134 L CA 1.265 55.833 54.840 -0.454 0.000 0.755 134 L CB -0.585 41.107 42.059 -0.612 0.000 0.904 134 L HN 0.279 nan 8.230 nan 0.000 0.435 135 I N -0.654 119.853 120.570 -0.106 0.000 2.335 135 I HA -0.278 3.896 4.170 0.008 0.000 0.251 135 I C 2.448 178.543 176.117 -0.036 0.000 1.129 135 I CA 0.963 62.236 61.300 -0.045 0.000 1.402 135 I CB -0.456 37.532 38.000 -0.021 0.000 1.069 135 I HN 0.253 nan 8.210 nan 0.000 0.424 136 K N 1.240 121.615 120.400 -0.043 0.000 2.031 136 K HA -0.057 4.267 4.320 0.008 0.000 0.205 136 K C 2.120 178.710 176.600 -0.018 0.000 1.049 136 K CA 1.356 57.629 56.287 -0.023 0.000 0.939 136 K CB -0.449 32.042 32.500 -0.015 0.000 0.717 136 K HN 0.263 nan 8.250 nan 0.000 0.438 137 L N 0.644 121.848 121.223 -0.032 0.000 2.042 137 L HA -0.211 4.134 4.340 0.008 0.000 0.210 137 L C 2.349 179.216 176.870 -0.005 0.000 1.076 137 L CA 1.002 55.834 54.840 -0.012 0.000 0.749 137 L CB -0.329 41.719 42.059 -0.018 0.000 0.893 137 L HN -0.077 nan 8.230 nan 0.000 0.432 138 V N -0.788 119.117 119.914 -0.015 0.000 2.488 138 V HA -0.200 3.924 4.120 0.008 0.000 0.246 138 V C 2.173 178.273 176.094 0.009 0.000 1.046 138 V CA 1.413 63.716 62.300 0.005 0.000 1.053 138 V CB -0.446 31.382 31.823 0.009 0.000 0.679 138 V HN 0.388 nan 8.190 nan 0.000 0.458 139 K N -0.059 120.342 120.400 0.002 0.000 2.439 139 K HA -0.106 4.218 4.320 0.008 0.000 0.197 139 K C 1.468 178.072 176.600 0.006 0.000 1.041 139 K CA 1.016 57.305 56.287 0.004 0.000 0.970 139 K CB -0.090 32.410 32.500 0.000 0.000 0.773 139 K HN 0.445 nan 8.250 nan 0.000 0.479 140 D N 0.819 121.223 120.400 0.007 0.000 2.110 140 D HA -0.070 4.575 4.640 0.008 0.000 0.202 140 D C 1.754 178.062 176.300 0.013 0.000 0.975 140 D CA 0.898 54.904 54.000 0.010 0.000 0.839 140 D CB 0.188 40.995 40.800 0.011 0.000 0.996 140 D HN -0.124 nan 8.370 nan 0.000 0.464 141 K N 0.424 120.834 120.400 0.017 0.000 2.089 141 K HA -0.131 4.194 4.320 0.008 0.000 0.210 141 K C 2.164 178.776 176.600 0.020 0.000 1.048 141 K CA 0.792 57.091 56.287 0.021 0.000 0.926 141 K CB -0.370 32.147 32.500 0.027 0.000 0.714 141 K HN 0.300 nan 8.250 nan 0.000 0.448 142 I N -0.005 120.576 120.570 0.019 0.000 2.353 142 I HA -0.224 3.951 4.170 0.008 0.000 0.248 142 I C 2.440 178.564 176.117 0.013 0.000 1.119 142 I CA 0.882 62.192 61.300 0.018 0.000 1.417 142 I CB -0.151 37.859 38.000 0.017 0.000 1.078 142 I HN 0.141 nan 8.210 nan 0.000 0.421 143 R N 0.516 121.022 120.500 0.011 0.000 2.090 143 R HA -0.167 4.177 4.340 0.008 0.000 0.228 143 R C 2.214 178.520 176.300 0.009 0.000 1.110 143 R CA 1.062 57.167 56.100 0.008 0.000 0.973 143 R CB -0.266 30.038 30.300 0.007 0.000 0.869 143 R HN 0.376 nan 8.270 nan 0.000 0.440 144 E N 1.386 121.592 120.200 0.010 0.000 2.171 144 E HA -0.251 4.104 4.350 0.008 0.000 0.197 144 E C 1.508 178.114 176.600 0.010 0.000 0.997 144 E CA 1.698 58.105 56.400 0.010 0.000 0.810 144 E CB 0.196 29.903 29.700 0.012 0.000 0.738 144 E HN 0.240 nan 8.360 nan 0.000 0.467 145 R N 0.152 120.659 120.500 0.012 0.000 2.279 145 R HA 0.235 4.580 4.340 0.008 0.000 0.195 145 R C 0.230 176.536 176.300 0.010 0.000 0.905 145 R CA -0.011 56.095 56.100 0.011 0.000 1.044 145 R CB -0.333 29.975 30.300 0.014 0.000 1.056 145 R HN -0.085 nan 8.270 nan 0.000 0.535 146 D N 1.834 122.240 120.400 0.010 0.000 2.362 146 D HA 0.047 4.692 4.640 0.008 0.000 0.242 146 D C 0.212 176.516 176.300 0.006 0.000 1.132 146 D CA 1.395 55.400 54.000 0.008 0.000 0.907 146 D CB 1.100 41.905 40.800 0.008 0.000 1.195 146 D HN 0.334 nan 8.370 nan 0.000 0.429 147 S N 0.305 116.008 115.700 0.005 0.000 3.473 147 S HA -0.342 4.133 4.470 0.008 0.000 0.339 147 S C 1.171 175.772 174.600 0.003 0.000 1.148 147 S CA 1.826 60.028 58.200 0.003 0.000 0.969 147 S CB -1.502 61.700 63.200 0.003 0.000 0.936 147 S HN 0.633 nan 8.310 nan 0.000 0.530 148 K N 2.409 122.811 120.400 0.003 0.000 2.009 148 K HA -0.091 4.234 4.320 0.008 0.000 0.210 148 K C 1.447 178.047 176.600 -0.000 0.000 1.049 148 K CA 2.177 58.465 56.287 0.002 0.000 0.929 148 K CB -1.068 31.434 32.500 0.003 0.000 0.714 148 K HN 0.949 nan 8.250 nan 0.000 0.440 149 T N 0.085 114.639 114.554 0.001 0.000 4.320 149 T HA 0.197 4.551 4.350 0.008 0.000 0.221 149 T C -0.461 174.239 174.700 -0.000 0.000 0.896 149 T CA -0.024 62.076 62.100 -0.000 0.000 0.928 149 T CB -1.080 67.789 68.868 0.001 0.000 1.369 149 T HN 0.255 nan 8.240 nan 0.000 0.836 150 S N 0.484 116.183 115.700 -0.002 0.000 2.441 150 S HA 0.259 4.734 4.470 0.008 0.000 0.187 150 S C -0.946 173.652 174.600 -0.004 0.000 0.917 150 S CA -1.061 57.138 58.200 -0.002 0.000 1.078 150 S CB 0.927 64.127 63.200 -0.000 0.000 1.379 150 S HN 0.609 nan 8.310 nan 0.000 0.399 151 Q N 2.391 122.187 119.800 -0.006 0.000 2.266 151 Q HA 0.564 4.909 4.340 0.008 0.000 0.261 151 Q C -0.782 175.212 176.000 -0.010 0.000 0.985 151 Q CA -0.703 55.095 55.803 -0.009 0.000 0.873 151 Q CB 2.097 30.827 28.738 -0.013 0.000 1.306 151 Q HN 0.711 nan 8.270 nan 0.000 0.447 152 V N 4.981 124.888 119.914 -0.012 0.000 2.572 152 V HA 0.169 4.293 4.120 0.008 0.000 0.291 152 V C -2.125 173.952 176.094 -0.028 0.000 1.039 152 V CA -1.353 60.938 62.300 -0.016 0.000 1.055 152 V CB 0.693 32.507 31.823 -0.015 0.000 0.969 152 V HN 0.732 nan 8.190 nan 0.000 0.482 153 P HA 0.040 nan 4.420 nan 0.000 0.254 153 P C -0.011 177.229 177.300 -0.100 0.000 1.467 153 P CA 0.062 63.137 63.100 -0.043 0.000 1.281 153 P CB -0.575 31.113 31.700 -0.020 0.000 1.754 154 V N 0.987 120.833 119.914 -0.113 0.000 3.175 154 V HA -0.259 3.865 4.120 0.008 0.000 0.269 154 V C 0.771 176.634 176.094 -0.384 0.000 1.013 154 V CA 0.229 62.419 62.300 -0.183 0.000 1.161 154 V CB -1.468 30.267 31.823 -0.146 0.000 0.746 154 V HN 0.371 nan 8.190 nan 0.000 0.424 155 K N 3.504 123.743 120.400 -0.269 0.000 2.440 155 K HA 0.285 4.610 4.320 0.008 0.000 0.270 155 K C 0.007 176.376 176.600 -0.384 0.000 0.980 155 K CA 0.103 56.242 56.287 -0.247 0.000 0.953 155 K CB 0.272 32.709 32.500 -0.106 0.000 0.925 155 K HN 0.891 nan 8.250 nan 0.000 0.497 156 H N -0.546 118.515 119.070 -0.014 0.000 2.538 156 H HA 0.322 4.883 4.556 0.008 0.000 0.353 156 H C -0.938 174.308 175.328 -0.136 0.000 1.109 156 H CA -1.145 54.816 56.048 -0.145 0.000 1.192 156 H CB 1.554 31.221 29.762 -0.157 0.000 1.555 156 H HN 0.310 nan 8.280 nan 0.000 0.518 157 V N 0.984 120.762 119.914 -0.227 0.000 2.513 157 V HA 0.541 4.666 4.120 0.008 0.000 0.299 157 V C -1.030 174.847 176.094 -0.362 0.000 1.035 157 V CA -0.801 61.408 62.300 -0.152 0.000 0.889 157 V CB 0.852 32.580 31.823 -0.159 0.000 0.988 157 V HN 0.625 nan 8.190 nan 0.000 0.440 158 Y N 2.786 123.103 120.300 0.029 0.000 2.524 158 Y HA 0.849 5.404 4.550 0.008 0.000 0.344 158 Y C 0.476 176.485 175.900 0.181 0.000 1.012 158 Y CA -0.964 57.187 58.100 0.085 0.000 1.068 158 Y CB 2.181 40.667 38.460 0.044 0.000 1.249 158 Y HN 0.560 nan 8.280 nan 0.000 0.468 159 R N 0.257 120.988 120.500 0.386 0.000 2.950 159 R HA 0.783 5.128 4.340 0.008 0.000 0.253 159 R C -1.661 174.743 176.300 0.172 0.000 1.168 159 R CA -1.152 55.116 56.100 0.279 0.000 1.014 159 R CB 1.942 32.409 30.300 0.278 0.000 1.228 159 R HN 0.461 nan 8.270 nan 0.000 0.487 160 V N 2.588 122.563 119.914 0.102 0.000 2.558 160 V HA 0.273 4.397 4.120 0.008 0.000 0.261 160 V C 0.002 176.121 176.094 0.041 0.000 0.958 160 V CA -0.542 61.797 62.300 0.064 0.000 0.852 160 V CB 1.081 32.932 31.823 0.047 0.000 1.067 160 V HN 0.455 nan 8.190 nan 0.000 0.468 161 L N 2.693 123.937 121.223 0.035 0.000 2.461 161 L HA 0.394 4.739 4.340 0.008 0.000 0.272 161 L C 0.339 177.236 176.870 0.046 0.000 1.197 161 L CA 0.483 55.335 54.840 0.021 0.000 0.836 161 L CB 0.559 42.623 42.059 0.008 0.000 1.105 161 L HN 0.597 nan 8.230 nan 0.000 0.477 162 Q N 2.537 122.361 119.800 0.040 0.000 2.375 162 Q HA 0.625 4.970 4.340 0.008 0.000 0.271 162 Q C -1.369 174.668 176.000 0.060 0.000 1.074 162 Q CA -0.641 55.197 55.803 0.059 0.000 0.808 162 Q CB 2.521 31.284 28.738 0.041 0.000 1.327 162 Q HN 0.907 nan 8.270 nan 0.000 0.441 163 C N 0.297 119.653 119.300 0.094 0.000 3.295 163 C HA 0.622 5.087 4.460 0.008 0.000 0.341 163 C C -0.969 174.081 174.990 0.099 0.000 1.418 163 C CA -0.807 58.254 59.018 0.072 0.000 1.240 163 C CB 1.399 29.167 27.740 0.047 0.000 1.562 163 C HN 0.954 nan 8.230 nan 0.000 0.457 164 Q N 0.292 120.121 119.800 0.047 0.000 2.286 164 Q HA 0.375 4.720 4.340 0.008 0.000 0.250 164 Q C 0.733 176.715 176.000 -0.030 0.000 1.021 164 Q CA -0.725 55.105 55.803 0.046 0.000 0.930 164 Q CB 1.180 29.935 28.738 0.027 0.000 1.266 164 Q HN 0.716 nan 8.270 nan 0.000 0.491 165 E N 1.400 121.583 120.200 -0.028 0.000 2.086 165 E HA -0.306 4.049 4.350 0.008 0.000 0.205 165 E C 1.699 178.221 176.600 -0.130 0.000 1.027 165 E CA 2.410 58.746 56.400 -0.106 0.000 0.830 165 E CB -0.042 29.635 29.700 -0.039 0.000 0.751 165 E HN 0.739 nan 8.360 nan 0.000 0.456 166 E N 0.703 120.858 120.200 -0.074 0.000 2.072 166 E HA -0.171 4.184 4.350 0.008 0.000 0.190 166 E C 1.791 178.348 176.600 -0.072 0.000 0.982 166 E CA 1.250 57.610 56.400 -0.066 0.000 0.803 166 E CB -0.445 29.231 29.700 -0.040 0.000 0.755 166 E HN 0.416 nan 8.360 nan 0.000 0.453 167 E N 1.228 121.389 120.200 -0.064 0.000 2.502 167 E HA -0.041 4.314 4.350 0.008 0.000 0.194 167 E C 2.034 178.589 176.600 -0.075 0.000 1.062 167 E CA -0.041 56.325 56.400 -0.057 0.000 0.867 167 E CB -0.128 29.550 29.700 -0.037 0.000 0.888 167 E HN 0.230 nan 8.360 nan 0.000 0.510 168 L N 2.185 123.335 121.223 -0.123 0.000 1.978 168 L HA -0.261 4.083 4.340 0.008 0.000 0.218 168 L C 2.192 178.993 176.870 -0.114 0.000 1.075 168 L CA 2.846 57.588 54.840 -0.163 0.000 0.767 168 L CB -0.961 40.899 42.059 -0.331 0.000 0.890 168 L HN 0.183 nan 8.230 nan 0.000 0.434 169 T N -1.487 112.998 114.554 -0.114 0.000 2.721 169 T HA -0.332 4.022 4.350 0.008 0.000 0.268 169 T C 1.753 176.414 174.700 -0.065 0.000 1.038 169 T CA 1.850 63.897 62.100 -0.088 0.000 1.145 169 T CB -0.447 68.374 68.868 -0.078 0.000 0.858 169 T HN 0.524 nan 8.240 nan 0.000 0.459 170 Q N 0.456 120.222 119.800 -0.057 0.000 1.990 170 Q HA -0.062 4.282 4.340 0.008 0.000 0.200 170 Q C 2.428 178.406 176.000 -0.037 0.000 0.980 170 Q CA 1.326 57.103 55.803 -0.043 0.000 0.832 170 Q CB -0.269 28.445 28.738 -0.040 0.000 0.897 170 Q HN 0.591 nan 8.270 nan 0.000 0.427 171 M N 0.068 119.648 119.600 -0.033 0.000 2.089 171 M HA -0.220 4.265 4.480 0.008 0.000 0.257 171 M C 1.741 178.037 176.300 -0.008 0.000 1.071 171 M CA 1.883 57.170 55.300 -0.021 0.000 1.096 171 M CB -0.136 32.462 32.600 -0.004 0.000 1.330 171 M HN 0.184 nan 8.290 nan 0.000 0.403 172 V N 0.778 120.688 119.914 -0.005 0.000 2.283 172 V HA -0.206 3.919 4.120 0.008 0.000 0.243 172 V C 2.635 178.718 176.094 -0.018 0.000 1.039 172 V CA 2.009 64.309 62.300 -0.001 0.000 1.016 172 V CB -1.233 30.559 31.823 -0.051 0.000 0.650 172 V HN 0.750 nan 8.190 nan 0.000 0.449 173 S N 0.969 116.649 115.700 -0.034 0.000 2.419 173 S HA -0.124 4.351 4.470 0.008 0.000 0.233 173 S C 1.306 175.893 174.600 -0.020 0.000 1.016 173 S CA 1.237 59.419 58.200 -0.030 0.000 0.974 173 S CB -0.869 62.309 63.200 -0.036 0.000 0.786 173 S HN 0.730 nan 8.310 nan 0.000 0.492 174 T N 0.015 114.555 114.554 -0.024 0.000 3.262 174 T HA 0.668 5.023 4.350 0.008 0.000 0.374 174 T C -0.564 174.115 174.700 -0.034 0.000 1.504 174 T CA -0.568 61.517 62.100 -0.026 0.000 1.158 174 T CB -0.022 68.827 68.868 -0.031 0.000 1.157 174 T HN 0.226 nan 8.240 nan 0.000 0.644 175 M N 2.267 121.855 119.600 -0.021 0.000 2.456 175 M HA 0.439 4.924 4.480 0.008 0.000 0.324 175 M C 0.551 176.832 176.300 -0.031 0.000 1.124 175 M CA -0.767 54.511 55.300 -0.036 0.000 0.959 175 M CB 2.337 34.950 32.600 0.022 0.000 1.692 175 M HN 0.604 nan 8.290 nan 0.000 0.444 176 S N 1.301 116.931 115.700 -0.117 0.000 2.566 176 S HA -0.036 4.439 4.470 0.008 0.000 0.280 176 S C -0.216 174.474 174.600 0.151 0.000 1.343 176 S CA -0.227 57.946 58.200 -0.045 0.000 1.036 176 S CB 0.322 63.395 63.200 -0.213 0.000 0.866 176 S HN 0.705 nan 8.310 nan 0.000 0.526 177 D N 2.012 122.510 120.400 0.163 0.000 2.520 177 D HA 0.193 4.838 4.640 0.008 0.000 0.243 177 D C 1.277 177.732 176.300 0.258 0.000 1.160 177 D CA 1.838 55.941 54.000 0.171 0.000 0.877 177 D CB -0.006 40.865 40.800 0.119 0.000 1.150 177 D HN 0.874 nan 8.370 nan 0.000 0.494 178 G N 3.191 112.109 108.800 0.195 0.000 2.241 178 G HA2 -0.286 3.679 3.960 0.008 0.000 0.244 178 G HA3 -0.286 3.679 3.960 0.008 0.000 0.244 178 G C 0.080 175.054 174.900 0.123 0.000 0.998 178 G CA 0.108 45.284 45.100 0.126 0.000 0.621 178 G HN 0.469 nan 8.290 nan 0.000 0.519 179 W N 2.574 123.881 121.300 0.012 0.000 2.216 179 W HA 0.668 5.334 4.660 0.010 0.000 0.326 179 W C 0.571 177.101 176.519 0.019 0.000 1.319 179 W CA -0.324 57.023 57.345 0.002 0.000 1.213 179 W CB 0.670 30.135 29.460 0.007 0.000 1.171 179 W HN -0.102 nan 8.180 nan 0.000 0.557 180 K N 3.023 123.536 120.400 0.189 0.000 2.156 180 K HA 0.402 4.726 4.320 0.008 0.000 0.250 180 K C -0.896 175.819 176.600 0.192 0.000 0.955 180 K CA -1.349 55.029 56.287 0.152 0.000 0.855 180 K CB 1.087 33.619 32.500 0.053 0.000 1.101 180 K HN 0.341 nan 8.250 nan 0.000 0.434 181 F N 2.218 122.212 119.950 0.072 0.000 2.443 181 F HA 0.063 4.594 4.527 0.007 0.000 0.353 181 F C 1.029 176.867 175.800 0.064 0.000 1.101 181 F CA 0.476 58.520 58.000 0.072 0.000 1.226 181 F CB 0.737 39.771 39.000 0.057 0.000 1.140 181 F HN 0.480 nan 8.300 nan 0.000 0.557 182 E N 2.641 122.431 120.200 -0.683 0.000 2.444 182 E HA 0.091 4.446 4.350 0.008 0.000 0.203 182 E C -0.454 175.758 176.600 -0.648 0.000 0.847 182 E CA 0.211 56.340 56.400 -0.450 0.000 1.142 182 E CB 0.441 30.044 29.700 -0.162 0.000 1.125 182 E HN 0.703 nan 8.360 nan 0.000 0.521 183 Q N 0.203 119.464 119.800 -0.898 0.000 2.545 183 Q HA 0.384 4.729 4.340 0.008 0.000 0.273 183 Q C -1.893 173.950 176.000 -0.262 0.000 0.975 183 Q CA -0.493 55.035 55.803 -0.457 0.000 0.876 183 Q CB 1.607 30.236 28.738 -0.181 0.000 1.472 183 Q HN 0.102 nan 8.270 nan 0.000 0.389 184 L N 0.193 121.450 121.223 0.057 0.000 2.327 184 L HA 0.985 5.330 4.340 0.008 0.000 0.258 184 L C -1.297 175.603 176.870 0.050 0.000 1.024 184 L CA -0.908 54.024 54.840 0.153 0.000 0.825 184 L CB 1.904 44.210 42.059 0.412 0.000 1.386 184 L HN 0.352 nan 8.230 nan 0.000 0.417 185 V N -1.075 118.801 119.914 -0.063 0.000 2.711 185 V HA 0.696 4.820 4.120 0.008 0.000 0.304 185 V C -0.234 175.540 176.094 -0.532 0.000 1.097 185 V CA -0.056 62.121 62.300 -0.205 0.000 0.906 185 V CB 1.241 32.989 31.823 -0.126 0.000 1.015 185 V HN 1.216 nan 8.190 nan 0.000 0.427 186 S N 5.098 120.469 115.700 -0.549 0.000 2.585 186 S HA 0.587 5.062 4.470 0.008 0.000 0.273 186 S C 0.179 174.575 174.600 -0.340 0.000 1.339 186 S CA -0.449 57.361 58.200 -0.651 0.000 1.028 186 S CB 0.631 63.616 63.200 -0.359 0.000 0.906 186 S HN 0.820 nan 8.310 nan 0.000 0.528 187 I N 3.186 123.601 120.570 -0.259 0.000 3.176 187 I HA 0.319 4.494 4.170 0.008 0.000 0.339 187 I C 0.934 177.013 176.117 -0.063 0.000 1.505 187 I CA 0.151 61.378 61.300 -0.122 0.000 0.969 187 I CB -0.390 37.561 38.000 -0.083 0.000 1.636 187 I HN 0.950 nan 8.210 nan 0.000 0.523 188 G N 2.257 111.021 108.800 -0.061 0.000 2.797 188 G HA2 -0.169 3.796 3.960 0.008 0.000 0.192 188 G HA3 -0.169 3.796 3.960 0.008 0.000 0.192 188 G C 0.051 174.952 174.900 0.001 0.000 1.101 188 G CA -0.037 45.048 45.100 -0.024 0.000 0.930 188 G HN 0.466 nan 8.290 nan 0.000 0.512 189 S N -0.409 115.296 115.700 0.008 0.000 2.474 189 S HA 0.794 5.268 4.470 0.008 0.000 0.276 189 S C 0.389 175.008 174.600 0.032 0.000 1.227 189 S CA 0.277 58.502 58.200 0.043 0.000 1.050 189 S CB 2.173 65.422 63.200 0.081 0.000 0.939 189 S HN 1.465 nan 8.310 nan 0.000 0.490 197 D N 1.464 121.871 120.400 0.013 0.000 2.435 197 D HA -0.058 4.587 4.640 0.008 0.000 0.159 197 D C 0.293 176.606 176.300 0.022 0.000 1.452 197 D CA 1.482 55.493 54.000 0.017 0.000 1.417 197 D CB 0.546 41.355 40.800 0.015 0.000 2.058 197 D HN 0.511 nan 8.370 nan 0.000 0.311 198 Q N 0.529 120.340 119.800 0.020 0.000 0.510 198 Q HA -0.171 4.173 4.340 0.008 0.000 0.336 198 Q C -0.993 175.026 176.000 0.032 0.000 1.081 198 Q CA 1.107 56.923 55.803 0.022 0.000 0.304 198 Q CB -1.419 27.330 28.738 0.018 0.000 5.529 198 Q HN 0.246 nan 8.270 nan 0.000 0.334 199 A N 0.398 123.239 122.820 0.034 0.000 2.354 199 A HA 0.480 4.805 4.320 0.008 0.000 0.269 199 A C 0.484 178.108 177.584 0.067 0.000 1.109 199 A CA 0.415 52.482 52.037 0.050 0.000 0.800 199 A CB 1.108 20.132 19.000 0.040 0.000 1.045 199 A HN 0.710 nan 8.150 nan 0.000 0.489 200 E N 0.493 120.767 120.200 0.122 0.000 2.367 200 E HA 0.301 4.655 4.350 0.008 0.000 0.204 200 E C -1.036 175.714 176.600 0.250 0.000 0.840 200 E CA 0.381 56.897 56.400 0.192 0.000 1.051 200 E CB 0.350 30.206 29.700 0.261 0.000 1.051 200 E HN 0.566 nan 8.360 nan 0.000 0.509 201 F N 1.099 121.059 119.950 0.016 0.000 2.536 201 F HA 0.439 4.970 4.527 0.008 0.000 0.322 201 F C -0.899 174.916 175.800 0.026 0.000 1.144 201 F CA -0.820 57.195 58.000 0.025 0.000 0.924 201 F CB 1.381 40.400 39.000 0.031 0.000 1.181 201 F HN -0.146 nan 8.300 nan 0.000 0.438 202 L N 3.323 124.582 121.223 0.060 0.000 2.331 202 L HA 0.723 5.067 4.340 0.008 0.000 0.275 202 L C -0.638 176.279 176.870 0.077 0.000 1.022 202 L CA -0.847 54.027 54.840 0.057 0.000 0.812 202 L CB 1.907 43.968 42.059 0.002 0.000 1.257 202 L HN 0.641 nan 8.230 nan 0.000 0.435 203 C N 2.849 122.196 119.300 0.079 0.000 2.887 203 C HA 0.524 4.989 4.460 0.008 0.000 0.379 203 C C -0.222 174.789 174.990 0.035 0.000 1.064 203 C CA -0.372 58.701 59.018 0.090 0.000 1.282 203 C CB 0.530 28.382 27.740 0.187 0.000 1.749 203 C HN 0.604 nan 8.230 nan 0.000 0.489 204 V N 5.402 125.292 119.914 -0.039 0.000 2.834 204 V HA 0.743 4.868 4.120 0.008 0.000 0.301 204 V C 0.290 176.361 176.094 -0.039 0.000 1.066 204 V CA -0.032 62.258 62.300 -0.017 0.000 1.052 204 V CB 1.537 33.339 31.823 -0.034 0.000 1.021 204 V HN 0.907 nan 8.190 nan 0.000 0.480 205 V N 2.814 122.789 119.914 0.101 0.000 3.000 205 V HA 0.746 4.871 4.120 0.008 0.000 0.300 205 V C -0.317 175.905 176.094 0.213 0.000 1.251 205 V CA 0.374 62.764 62.300 0.150 0.000 0.972 205 V CB 2.403 34.358 31.823 0.219 0.000 1.065 205 V HN 1.185 nan 8.190 nan 0.000 0.431 206 S N 4.888 120.617 115.700 0.049 0.000 2.753 206 S HA 0.884 5.358 4.470 0.008 0.000 0.302 206 S C -0.587 173.792 174.600 -0.367 0.000 1.104 206 S CA -0.244 57.757 58.200 -0.331 0.000 0.968 206 S CB 1.949 64.832 63.200 -0.528 0.000 1.278 206 S HN 1.312 nan 8.310 nan 0.000 0.549 207 K N 0.140 120.218 120.400 -0.537 0.000 2.594 207 K HA 0.169 4.494 4.320 0.008 0.000 0.262 207 K C -1.673 174.786 176.600 -0.237 0.000 0.954 207 K CA -0.223 55.750 56.287 -0.523 0.000 0.917 207 K CB 1.404 33.252 32.500 -1.088 0.000 1.343 207 K HN 0.742 nan 8.250 nan 0.000 0.428 208 E N 4.605 124.759 120.200 -0.076 0.000 2.360 208 E HA 0.131 4.485 4.350 0.008 0.000 0.269 208 E C -0.831 175.715 176.600 -0.089 0.000 1.022 208 E CA -0.138 56.280 56.400 0.031 0.000 0.887 208 E CB 0.704 30.449 29.700 0.075 0.000 0.990 208 E HN 0.509 nan 8.360 nan 0.000 0.426 209 L N 5.824 126.972 121.223 -0.125 0.000 2.599 209 L HA 0.196 4.541 4.340 0.008 0.000 0.241 209 L C 0.162 176.992 176.870 -0.066 0.000 1.207 209 L CA -0.587 54.181 54.840 -0.120 0.000 0.987 209 L CB 0.086 42.061 42.059 -0.141 0.000 1.318 209 L HN 0.544 nan 8.230 nan 0.000 0.458 210 H N 0.000 119.013 119.070 -0.095 0.000 2.539 210 H HA 0.000 4.562 4.556 0.010 0.000 0.296 210 H CA 0.000 56.005 56.048 -0.071 0.000 1.023 210 H CB 0.000 29.730 29.762 -0.054 0.000 1.292 210 H HN 0.000 nan 8.280 nan 0.000 0.496