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_L DATA FIRST_RESID 42 DATA SEQUENCE SLTETYGLWS INcGIQEGKK 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 3.485 124.705 121.223 -0.005 0.000 2.367 43 L HA 0.482 4.821 4.340 -0.001 0.000 0.275 43 L C 0.635 177.495 176.870 -0.016 0.000 1.129 43 L CA 0.905 55.740 54.840 -0.008 0.000 0.839 43 L CB 1.080 43.133 42.059 -0.010 0.000 1.133 43 L HN 0.554 nan 8.230 nan 0.000 0.453 44 T N 4.662 119.208 114.554 -0.013 0.000 2.779 44 T HA 0.220 4.569 4.350 -0.001 0.000 0.296 44 T C -0.046 174.628 174.700 -0.043 0.000 0.938 44 T CA -0.401 61.688 62.100 -0.018 0.000 1.119 44 T CB 0.043 68.913 68.868 0.003 0.000 0.891 44 T HN 0.498 nan 8.240 nan 0.000 0.526 45 E N 1.975 122.148 120.200 -0.045 0.000 2.242 45 E HA 0.428 4.778 4.350 -0.001 0.000 0.275 45 E C -0.455 176.062 176.600 -0.140 0.000 1.002 45 E CA -0.736 55.608 56.400 -0.092 0.000 0.841 45 E CB 1.218 30.932 29.700 0.023 0.000 1.109 45 E HN 0.433 nan 8.360 nan 0.000 0.394 46 T N 2.275 116.637 114.554 -0.319 0.000 2.809 46 T HA 0.362 4.712 4.350 -0.001 0.000 0.284 46 T C -1.223 173.194 174.700 -0.472 0.000 0.992 46 T CA -0.607 61.343 62.100 -0.250 0.000 0.957 46 T CB 0.243 69.016 68.868 -0.158 0.000 0.942 46 T HN 0.290 nan 8.240 nan 0.000 0.439 47 Y N 2.081 122.401 120.300 0.034 0.000 2.526 47 Y HA 0.513 5.062 4.550 -0.001 0.000 0.328 47 Y C 1.193 177.157 175.900 0.107 0.000 0.995 47 Y CA -0.166 57.964 58.100 0.050 0.000 1.304 47 Y CB 1.191 39.666 38.460 0.024 0.000 1.096 47 Y HN 1.032 nan 8.280 nan 0.000 0.499 48 G N 1.690 110.591 108.800 0.169 0.000 2.602 48 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.310 48 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.310 48 G C 0.729 175.713 174.900 0.139 0.000 1.183 48 G CA 0.699 45.894 45.100 0.159 0.000 0.979 48 G HN 0.569 nan 8.290 nan 0.000 0.545 49 L N -0.425 120.918 121.223 0.198 0.000 2.592 49 L HA 0.341 4.681 4.340 -0.001 0.000 0.227 49 L C 0.722 177.582 176.870 -0.018 0.000 1.127 49 L CA -0.255 54.633 54.840 0.080 0.000 0.884 49 L CB 0.053 42.150 42.059 0.063 0.000 1.065 49 L HN 0.328 nan 8.230 nan 0.000 0.457 50 W N -0.219 121.101 121.300 0.034 0.000 2.512 50 W HA 0.398 5.057 4.660 -0.001 0.000 0.335 50 W C 0.300 176.777 176.519 -0.071 0.000 1.088 50 W CA -0.109 57.230 57.345 -0.010 0.000 1.236 50 W CB 1.440 30.908 29.460 0.013 0.000 1.307 50 W HN -0.257 nan 8.180 nan 0.000 0.567 51 S N 2.596 118.271 115.700 -0.042 0.000 2.568 51 S HA 0.703 5.173 4.470 -0.001 0.000 0.302 51 S C -0.924 173.529 174.600 -0.245 0.000 1.082 51 S CA -0.745 57.309 58.200 -0.243 0.000 1.009 51 S CB 1.231 64.105 63.200 -0.543 0.000 1.069 51 S HN 0.252 nan 8.310 nan 0.000 0.500 52 I N 2.531 123.041 120.570 -0.100 0.000 2.447 52 I HA 0.394 4.563 4.170 -0.001 0.000 0.287 52 I C -1.040 175.001 176.117 -0.128 0.000 1.023 52 I CA -0.531 60.726 61.300 -0.071 0.000 1.083 52 I CB 1.866 39.888 38.000 0.037 0.000 1.245 52 I HN 0.541 nan 8.210 nan 0.000 0.434 53 N N 4.609 123.096 118.700 -0.354 0.000 2.238 53 N HA 0.587 5.326 4.740 -0.001 0.000 0.302 53 N C -1.488 173.715 175.510 -0.512 0.000 1.072 53 N CA -0.398 52.395 53.050 -0.429 0.000 0.792 53 N CB 2.082 40.294 38.487 -0.459 0.000 1.425 53 N HN 0.415 nan 8.380 nan 0.000 0.478 54 c N 1.193 119.679 118.600 -0.190 0.000 2.382 54 c HA 0.936 5.506 4.570 -0.001 0.000 0.327 54 c C 0.734 174.847 174.090 0.040 0.000 1.250 54 c CA -0.584 55.715 56.329 -0.051 0.000 1.707 54 c CB 0.383 42.883 42.510 -0.016 0.000 2.272 54 c HN 0.805 nan 8.230 nan 0.000 0.506 55 G N 1.530 110.406 108.800 0.127 0.000 2.660 55 G HA2 0.647 4.606 3.960 -0.001 0.000 0.294 55 G HA3 0.647 4.606 3.960 -0.001 0.000 0.294 55 G C -0.590 174.367 174.900 0.095 0.000 1.369 55 G CA -0.774 44.398 45.100 0.121 0.000 0.912 55 G HN 0.982 nan 8.290 nan 0.000 0.479 56 I N -0.791 119.818 120.570 0.066 0.000 2.471 56 I HA 0.317 4.487 4.170 -0.001 0.000 0.294 56 I C -0.145 176.002 176.117 0.050 0.000 1.123 56 I CA -0.152 61.178 61.300 0.051 0.000 1.336 56 I CB 0.304 38.325 38.000 0.035 0.000 1.430 56 I HN 0.233 nan 8.210 nan 0.000 0.533 57 Q N 4.308 124.138 119.800 0.050 0.000 2.345 57 Q HA 0.173 4.512 4.340 -0.001 0.000 0.268 57 Q C -0.098 175.913 176.000 0.019 0.000 1.054 57 Q CA -0.771 55.050 55.803 0.030 0.000 0.835 57 Q CB 1.787 30.543 28.738 0.028 0.000 1.339 57 Q HN 0.713 nan 8.270 nan 0.000 0.447 58 E N 1.157 121.361 120.200 0.007 0.000 2.202 58 E HA -0.314 4.035 4.350 -0.001 0.000 0.214 58 E C 0.564 177.170 176.600 0.010 0.000 1.303 58 E CA 1.487 57.890 56.400 0.004 0.000 0.714 58 E CB -1.391 28.308 29.700 -0.001 0.000 1.130 58 E HN 1.044 nan 8.360 nan 0.000 0.356 59 G N -1.321 107.487 108.800 0.013 0.000 2.550 59 G HA2 -0.411 3.548 3.960 -0.001 0.000 0.233 59 G HA3 -0.411 3.548 3.960 -0.001 0.000 0.233 59 G C 0.420 175.330 174.900 0.018 0.000 1.170 59 G CA 0.540 45.648 45.100 0.014 0.000 0.693 59 G HN 0.425 nan 8.290 nan 0.000 0.512 60 K N 1.717 122.130 120.400 0.021 0.000 2.098 60 K HA 0.384 4.703 4.320 -0.001 0.000 0.258 60 K C 0.443 177.065 176.600 0.036 0.000 0.973 60 K CA -0.445 55.857 56.287 0.025 0.000 0.898 60 K CB 0.970 33.483 32.500 0.023 0.000 1.057 60 K HN 0.400 nan 8.250 nan 0.000 0.447 61 K N 3.247 123.669 120.400 0.036 0.000 2.167 61 K HA 0.076 4.395 4.320 -0.001 0.000 0.275 61 K C -0.642 175.992 176.600 0.058 0.000 1.103 61 K CA -0.307 56.007 56.287 0.045 0.000 0.963 61 K CB 0.313 32.833 32.500 0.035 0.000 1.243 61 K HN 0.206 nan 8.250 nan 0.000 0.407 62 V N 5.334 125.299 119.914 0.085 0.000 2.370 62 V HA 0.244 4.364 4.120 -0.001 0.000 0.279 62 V C -0.828 175.371 176.094 0.175 0.000 1.029 62 V CA -0.643 61.726 62.300 0.116 0.000 0.870 62 V CB 0.719 32.609 31.823 0.112 0.000 0.984 62 V HN 0.924 nan 8.190 nan 0.000 0.451 63 c N 8.206 126.888 118.600 0.135 0.000 2.319 63 c HA 0.727 5.296 4.570 -0.001 0.000 0.335 63 c C -0.139 174.062 174.090 0.186 0.000 1.274 63 c CA -0.858 55.528 56.329 0.095 0.000 1.806 63 c CB -0.275 42.247 42.510 0.020 0.000 2.329 63 c HN 0.850 nan 8.230 nan 0.000 0.524 64 F N 1.105 121.112 119.950 0.093 0.000 2.561 64 F HA 0.793 5.320 4.527 -0.001 0.000 0.321 64 F C -0.586 175.343 175.800 0.215 0.000 1.065 64 F CA -1.491 56.587 58.000 0.130 0.000 0.934 64 F CB 1.185 40.255 39.000 0.117 0.000 1.215 64 F HN 0.406 nan 8.300 nan 0.000 0.471 65 M N 3.669 123.498 119.600 0.381 0.000 2.227 65 M HA 0.436 4.915 4.480 -0.001 0.000 0.335 65 M C -1.571 175.099 176.300 0.615 0.000 1.053 65 M CA -0.377 55.112 55.300 0.316 0.000 0.973 65 M CB 1.191 33.848 32.600 0.094 0.000 1.623 65 M HN 1.058 nan 8.290 nan 0.000 0.434 66 H N 1.645 121.005 119.070 0.484 0.000 3.016 66 H HA 0.866 5.421 4.556 -0.001 0.000 0.362 66 H C -1.531 173.720 175.328 -0.128 0.000 1.233 66 H CA -1.205 55.026 56.048 0.305 0.000 1.124 66 H CB 1.503 31.444 29.762 0.299 0.000 1.850 66 H HN 0.638 nan 8.280 nan 0.000 0.549 67 R N 1.310 121.613 120.500 -0.327 0.000 2.535 67 R HA 0.342 4.681 4.340 -0.001 0.000 0.274 67 R C -1.809 174.318 176.300 -0.288 0.000 1.090 67 R CA -0.424 55.291 56.100 -0.641 0.000 0.930 67 R CB 1.962 31.296 30.300 -1.611 0.000 1.223 67 R HN 0.844 nan 8.270 nan 0.000 0.441 68 Q N 2.260 121.943 119.800 -0.194 0.000 2.309 68 Q HA 0.403 4.743 4.340 -0.001 0.000 0.264 68 Q C -0.855 175.061 176.000 -0.141 0.000 1.008 68 Q CA -1.135 54.594 55.803 -0.122 0.000 0.853 68 Q CB 2.404 31.106 28.738 -0.059 0.000 1.314 68 Q HN 0.476 nan 8.270 nan 0.000 0.448 69 E N 1.734 121.852 120.200 -0.138 0.000 2.183 69 E HA 0.422 4.771 4.350 -0.001 0.000 0.271 69 E C -0.671 175.853 176.600 -0.127 0.000 0.919 69 E CA -0.539 55.774 56.400 -0.146 0.000 0.781 69 E CB 2.085 31.655 29.700 -0.217 0.000 1.140 69 E HN 0.441 nan 8.360 nan 0.000 0.402 70 V N -0.120 119.733 119.914 -0.101 0.000 3.019 70 V HA 0.580 4.699 4.120 -0.001 0.000 0.317 70 V C 0.035 176.086 176.094 -0.073 0.000 1.094 70 V CA -1.104 61.150 62.300 -0.077 0.000 1.000 70 V CB 1.735 33.529 31.823 -0.049 0.000 1.060 70 V HN 0.681 nan 8.190 nan 0.000 0.443 71 N N 0.915 119.581 118.700 -0.058 0.000 2.495 71 N HA 0.226 4.965 4.740 -0.001 0.000 0.294 71 N C 0.481 175.978 175.510 -0.020 0.000 1.276 71 N CA 0.090 53.115 53.050 -0.042 0.000 0.973 71 N CB -0.139 38.325 38.487 -0.039 0.000 1.143 71 N HN 0.795 nan 8.380 nan 0.000 0.589 72 D N -1.853 118.541 120.400 -0.009 0.000 2.264 72 D HA -0.145 4.495 4.640 -0.001 0.000 0.208 72 D C 0.874 177.173 176.300 -0.002 0.000 0.966 72 D CA 1.111 55.110 54.000 -0.001 0.000 0.864 72 D CB -0.290 40.513 40.800 0.006 0.000 0.933 72 D HN 0.445 nan 8.370 nan 0.000 0.499 73 Q N -0.174 119.622 119.800 -0.006 0.000 2.403 73 Q HA 0.055 4.394 4.340 -0.001 0.000 0.203 73 Q C 0.100 176.095 176.000 -0.008 0.000 0.932 73 Q CA 0.095 55.895 55.803 -0.005 0.000 0.945 73 Q CB -0.201 28.535 28.738 -0.004 0.000 1.045 73 Q HN 0.319 nan 8.270 nan 0.000 0.511 74 N N 1.261 119.954 118.700 -0.012 0.000 2.741 74 N HA -0.192 4.547 4.740 -0.001 0.000 0.250 74 N C -0.770 174.729 175.510 -0.018 0.000 1.115 74 N CA 0.810 53.851 53.050 -0.015 0.000 0.724 74 N CB -0.578 37.903 38.487 -0.009 0.000 1.090 74 N HN 0.434 nan 8.380 nan 0.000 0.558 75 R N -1.676 118.811 120.500 -0.022 0.000 2.532 75 R HA 0.667 5.006 4.340 -0.001 0.000 0.295 75 R C -0.434 175.841 176.300 -0.042 0.000 0.968 75 R CA -0.905 55.180 56.100 -0.025 0.000 0.916 75 R CB 1.172 31.463 30.300 -0.016 0.000 1.124 75 R HN -0.074 nan 8.270 nan 0.000 0.463 76 V N 3.951 123.837 119.914 -0.047 0.000 2.529 76 V HA -0.020 4.099 4.120 -0.001 0.000 0.292 76 V C 0.902 176.946 176.094 -0.084 0.000 1.028 76 V CA -0.026 62.234 62.300 -0.067 0.000 1.074 76 V CB 1.134 32.920 31.823 -0.062 0.000 0.958 76 V HN 0.796 nan 8.190 nan 0.000 0.481 77 V N 4.895 124.747 119.914 -0.104 0.000 2.908 77 V HA 0.225 4.345 4.120 -0.001 0.000 0.240 77 V C 0.426 176.440 176.094 -0.133 0.000 1.117 77 V CA 0.652 62.882 62.300 -0.118 0.000 1.133 77 V CB 1.194 32.941 31.823 -0.126 0.000 0.857 77 V HN 0.559 nan 8.190 nan 0.000 0.478 78 V N -0.230 119.602 119.914 -0.137 0.000 2.841 78 V HA 0.906 5.025 4.120 -0.001 0.000 0.310 78 V C -1.294 174.739 176.094 -0.101 0.000 1.090 78 V CA 0.079 62.306 62.300 -0.122 0.000 0.930 78 V CB 1.775 33.518 31.823 -0.133 0.000 1.014 78 V HN 0.352 nan 8.190 nan 0.000 0.425 79 A N 6.556 129.335 122.820 -0.069 0.000 2.515 79 A HA 0.985 5.304 4.320 -0.001 0.000 0.296 79 A C -1.023 176.569 177.584 0.012 0.000 1.094 79 A CA -0.679 51.331 52.037 -0.044 0.000 0.718 79 A CB 2.094 21.070 19.000 -0.040 0.000 1.307 79 A HN 1.356 nan 8.150 nan 0.000 0.408 80 M N 1.412 121.042 119.600 0.051 0.000 2.324 80 M HA 0.609 5.089 4.480 -0.001 0.000 0.288 80 M C -1.324 175.135 176.300 0.264 0.000 1.097 80 M CA -0.071 55.336 55.300 0.178 0.000 0.928 80 M CB 1.994 34.776 32.600 0.304 0.000 1.648 80 M HN 0.707 nan 8.290 nan 0.000 0.460 81 S N 3.294 119.154 115.700 0.267 0.000 2.557 81 S HA 0.880 5.350 4.470 -0.001 0.000 0.291 81 S C -1.828 172.950 174.600 0.297 0.000 1.116 81 S CA -0.528 57.861 58.200 0.316 0.000 0.992 81 S CB 1.843 65.125 63.200 0.137 0.000 1.028 81 S HN 0.622 nan 8.310 nan 0.000 0.484 82 V N 4.839 124.972 119.914 0.365 0.000 2.808 82 V HA 0.682 4.801 4.120 -0.001 0.000 0.308 82 V C -0.587 175.647 176.094 0.235 0.000 1.099 82 V CA -0.557 61.916 62.300 0.287 0.000 0.920 82 V CB 2.164 34.194 31.823 0.345 0.000 1.014 82 V HN 0.840 nan 8.190 nan 0.000 0.425 83 V N 3.445 123.457 119.914 0.164 0.000 2.815 83 V HA 0.677 4.797 4.120 -0.001 0.000 0.314 83 V C -0.691 175.457 176.094 0.089 0.000 1.064 83 V CA -0.919 61.459 62.300 0.131 0.000 0.952 83 V CB 2.120 34.011 31.823 0.113 0.000 1.020 83 V HN 0.715 nan 8.190 nan 0.000 0.439 84 L N 3.675 124.935 121.223 0.062 0.000 2.257 84 L HA 0.506 4.846 4.340 -0.001 0.000 0.290 84 L C -0.148 176.745 176.870 0.039 0.000 1.044 84 L CA -0.203 54.662 54.840 0.042 0.000 0.810 84 L CB 0.953 43.020 42.059 0.012 0.000 1.193 84 L HN 0.859 nan 8.230 nan 0.000 0.425 85 N N 2.955 121.678 118.700 0.038 0.000 2.445 85 N HA 0.150 4.889 4.740 -0.001 0.000 0.264 85 N C 0.795 176.319 175.510 0.023 0.000 1.227 85 N CA 0.138 53.205 53.050 0.028 0.000 0.963 85 N CB 1.545 40.047 38.487 0.024 0.000 1.188 85 N HN 0.698 nan 8.380 nan 0.000 0.491 86 A N 0.450 123.281 122.820 0.018 0.000 2.070 86 A HA -0.144 4.175 4.320 -0.001 0.000 0.220 86 A C 0.993 178.585 177.584 0.014 0.000 1.159 86 A CA 1.239 53.285 52.037 0.014 0.000 0.656 86 A CB -0.161 18.846 19.000 0.012 0.000 0.800 86 A HN 0.613 nan 8.150 nan 0.000 0.453 87 D N -1.093 119.316 120.400 0.016 0.000 2.347 87 D HA 0.187 4.826 4.640 -0.001 0.000 0.213 87 D C 1.367 177.679 176.300 0.021 0.000 0.985 87 D CA 1.061 55.071 54.000 0.017 0.000 0.879 87 D CB -0.191 40.619 40.800 0.016 0.000 0.919 87 D HN 0.646 nan 8.370 nan 0.000 0.526 88 G N 0.803 109.618 108.800 0.025 0.000 2.141 88 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.231 88 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.231 88 G C 0.134 175.063 174.900 0.049 0.000 0.984 88 G CA 0.212 45.330 45.100 0.031 0.000 0.660 88 G HN 0.418 nan 8.290 nan 0.000 0.525 89 V N 1.220 121.163 119.914 0.049 0.000 2.383 89 V HA 0.658 4.778 4.120 -0.001 0.000 0.275 89 V C 0.528 176.672 176.094 0.083 0.000 1.036 89 V CA -0.610 61.730 62.300 0.066 0.000 0.889 89 V CB 1.580 33.429 31.823 0.043 0.000 0.985 89 V HN 0.420 nan 8.190 nan 0.000 0.459 90 V N 7.961 127.961 119.914 0.145 0.000 2.432 90 V HA 0.581 4.700 4.120 -0.001 0.000 0.271 90 V C 0.380 176.568 176.094 0.157 0.000 1.046 90 V CA 0.476 62.897 62.300 0.202 0.000 0.945 90 V CB 1.140 33.164 31.823 0.335 0.000 0.992 90 V HN 1.108 nan 8.190 nan 0.000 0.471 91 S N 3.530 119.279 115.700 0.082 0.000 2.627 91 S HA 1.027 5.496 4.470 -0.001 0.000 0.283 91 S C -0.251 174.357 174.600 0.013 0.000 1.127 91 S CA 0.026 58.205 58.200 -0.035 0.000 0.863 91 S CB 2.557 65.725 63.200 -0.054 0.000 1.121 91 S HN 1.351 nan 8.310 nan 0.000 0.479 92 G N 1.016 109.789 108.800 -0.044 0.000 2.512 92 G HA2 0.316 4.275 3.960 -0.001 0.000 0.181 92 G HA3 0.316 4.275 3.960 -0.001 0.000 0.181 92 G C -2.217 172.669 174.900 -0.023 0.000 1.173 92 G CA -0.705 44.399 45.100 0.006 0.000 0.988 92 G HN 0.783 nan 8.290 nan 0.000 0.485 93 N N -0.262 118.450 118.700 0.021 0.000 2.225 93 N HA 0.611 5.351 4.740 -0.001 0.000 0.298 93 N C -1.644 173.894 175.510 0.048 0.000 1.076 93 N CA -0.405 52.647 53.050 0.003 0.000 0.792 93 N CB 2.638 41.110 38.487 -0.025 0.000 1.498 93 N HN 0.592 nan 8.380 nan 0.000 0.474 94 L N 1.136 122.376 121.223 0.029 0.000 2.322 94 L HA 0.538 4.878 4.340 -0.001 0.000 0.281 94 L C -0.440 176.427 176.870 -0.005 0.000 1.014 94 L CA -0.030 54.836 54.840 0.044 0.000 0.815 94 L CB 1.407 43.504 42.059 0.062 0.000 1.247 94 L HN 0.443 nan 8.230 nan 0.000 0.421 95 T N 5.293 119.833 114.554 -0.023 0.000 2.749 95 T HA 0.593 4.942 4.350 -0.001 0.000 0.287 95 T C -0.197 174.449 174.700 -0.089 0.000 0.970 95 T CA -0.367 61.691 62.100 -0.070 0.000 0.980 95 T CB 1.001 69.816 68.868 -0.089 0.000 0.924 95 T HN 0.582 nan 8.240 nan 0.000 0.456 96 V N 1.943 121.792 119.914 -0.109 0.000 3.019 96 V HA 0.805 4.925 4.120 -0.001 0.000 0.317 96 V C -2.843 173.142 176.094 -0.182 0.000 1.094 96 V CA -3.177 59.057 62.300 -0.110 0.000 1.000 96 V CB 1.215 33.001 31.823 -0.062 0.000 1.060 96 V HN 0.470 nan 8.190 nan 0.000 0.443 97 P HA 0.285 nan 4.420 nan 0.000 0.271 97 P C -0.696 176.506 177.300 -0.162 0.000 1.244 97 P CA -0.153 62.831 63.100 -0.193 0.000 0.793 97 P CB 0.135 31.786 31.700 -0.080 0.000 0.984 98 F N -0.305 119.636 119.950 -0.015 0.000 2.440 98 F HA 0.379 4.906 4.527 -0.001 0.000 0.323 98 F C 1.979 177.773 175.800 -0.010 0.000 1.192 98 F CA 1.178 59.171 58.000 -0.012 0.000 1.252 98 F CB -0.831 38.162 39.000 -0.012 0.000 1.214 98 F HN 0.634 nan 8.300 nan 0.000 0.578 99 G N 1.224 110.156 108.800 0.220 0.000 2.143 99 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.249 99 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.249 99 G C -0.232 174.711 174.900 0.071 0.000 0.981 99 G CA -0.424 44.740 45.100 0.108 0.000 0.665 99 G HN 0.344 nan 8.290 nan 0.000 0.528 100 I N 0.789 121.402 120.570 0.071 0.000 2.365 100 I HA 0.370 4.539 4.170 -0.001 0.000 0.291 100 I C 0.767 176.907 176.117 0.038 0.000 1.004 100 I CA -1.676 59.650 61.300 0.042 0.000 1.311 100 I CB 1.207 39.224 38.000 0.028 0.000 1.401 100 I HN 0.088 nan 8.210 nan 0.000 0.491 101 L N 7.675 128.915 121.223 0.028 0.000 2.530 101 L HA 0.055 4.394 4.340 -0.001 0.000 0.273 101 L C 0.978 177.860 176.870 0.020 0.000 1.141 101 L CA 0.758 55.612 54.840 0.023 0.000 0.905 101 L CB 0.699 42.769 42.059 0.019 0.000 1.202 101 L HN 0.480 nan 8.230 nan 0.000 0.473 102 V N 3.407 123.333 119.914 0.021 0.000 2.667 102 V HA -0.167 3.952 4.120 -0.001 0.000 0.252 102 V C 2.069 178.170 176.094 0.012 0.000 1.065 102 V CA 1.833 64.144 62.300 0.018 0.000 1.083 102 V CB -0.076 31.760 31.823 0.021 0.000 0.692 102 V HN 1.067 nan 8.190 nan 0.000 0.468 103 S N -1.305 114.402 115.700 0.011 0.000 2.496 103 S HA 0.077 4.546 4.470 -0.001 0.000 0.224 103 S C 0.827 175.432 174.600 0.008 0.000 0.996 103 S CA 0.144 58.348 58.200 0.008 0.000 0.927 103 S CB -0.043 63.162 63.200 0.007 0.000 0.774 103 S HN 0.515 nan 8.310 nan 0.000 0.524 104 K N 2.057 122.464 120.400 0.010 0.000 2.118 104 K HA 0.535 4.855 4.320 -0.001 0.000 0.254 104 K C -3.031 173.576 176.600 0.011 0.000 0.961 104 K CA -2.261 54.033 56.287 0.011 0.000 0.876 104 K CB 0.721 33.229 32.500 0.013 0.000 1.077 104 K HN 0.086 nan 8.250 nan 0.000 0.440 105 P HA 0.177 nan 4.420 nan 0.000 0.276 105 P C -0.716 176.594 177.300 0.016 0.000 1.252 105 P CA -0.643 62.464 63.100 0.011 0.000 0.802 105 P CB 0.595 32.302 31.700 0.011 0.000 1.035 106 V N 2.184 122.107 119.914 0.014 0.000 2.370 106 V HA 0.347 4.467 4.120 -0.001 0.000 0.279 106 V C 0.642 176.755 176.094 0.032 0.000 1.029 106 V CA -0.456 61.858 62.300 0.022 0.000 0.870 106 V CB 0.569 32.402 31.823 0.016 0.000 0.984 106 V HN 0.450 nan 8.190 nan 0.000 0.451 107 R N 4.307 124.835 120.500 0.047 0.000 2.312 107 R HA 0.653 4.992 4.340 -0.001 0.000 0.311 107 R C -1.512 174.844 176.300 0.095 0.000 1.004 107 R CA -0.643 55.495 56.100 0.065 0.000 0.902 107 R CB 0.975 31.312 30.300 0.062 0.000 1.073 107 R HN 0.582 nan 8.270 nan 0.000 0.457 108 L N 3.653 124.952 121.223 0.125 0.000 2.313 108 L HA 0.415 4.755 4.340 -0.001 0.000 0.283 108 L C -0.527 176.501 176.870 0.262 0.000 1.013 108 L CA -0.006 54.950 54.840 0.194 0.000 0.816 108 L CB 1.780 43.971 42.059 0.221 0.000 1.236 108 L HN 0.609 nan 8.230 nan 0.000 0.419 109 Q N 2.460 122.390 119.800 0.216 0.000 2.285 109 Q HA 0.523 4.863 4.340 -0.001 0.000 0.269 109 Q C -1.575 174.472 176.000 0.079 0.000 1.030 109 Q CA -0.741 55.154 55.803 0.154 0.000 0.788 109 Q CB 2.453 31.249 28.738 0.096 0.000 1.266 109 Q HN 0.408 nan 8.270 nan 0.000 0.438 110 V N 5.505 125.388 119.914 -0.053 0.000 2.415 110 V HA 0.059 4.178 4.120 -0.001 0.000 0.267 110 V C 0.590 176.633 176.094 -0.085 0.000 1.042 110 V CA 0.228 62.452 62.300 -0.127 0.000 1.000 110 V CB 0.315 31.943 31.823 -0.325 0.000 1.015 110 V HN 0.995 nan 8.190 nan 0.000 0.478 111 D N 4.192 124.572 120.400 -0.033 0.000 4.072 111 D HA -0.289 4.351 4.640 -0.001 0.000 0.146 111 D C 0.914 177.196 176.300 -0.029 0.000 0.777 111 D CA 2.280 56.256 54.000 -0.040 0.000 1.099 111 D CB -0.121 40.631 40.800 -0.080 0.000 0.497 111 D HN 0.837 nan 8.370 nan 0.000 0.483 112 E N 0.674 120.846 120.200 -0.045 0.000 2.758 112 E HA 0.396 4.745 4.350 -0.001 0.000 0.215 112 E C 0.693 177.271 176.600 -0.037 0.000 0.985 112 E CA 0.203 56.584 56.400 -0.031 0.000 1.102 112 E CB 1.067 30.747 29.700 -0.033 0.000 1.042 112 E HN 0.326 nan 8.360 nan 0.000 0.480 113 G N 0.735 109.501 108.800 -0.056 0.000 2.535 113 G HA2 0.055 4.014 3.960 -0.001 0.000 0.282 113 G HA3 0.055 4.014 3.960 -0.001 0.000 0.282 113 G C 0.471 175.341 174.900 -0.049 0.000 1.350 113 G CA -0.295 44.766 45.100 -0.065 0.000 1.039 113 G HN -0.076 nan 8.290 nan 0.000 0.509 114 K N -0.341 120.027 120.400 -0.053 0.000 2.404 114 K HA 0.352 4.671 4.320 -0.001 0.000 0.194 114 K C 1.071 177.660 176.600 -0.018 0.000 1.023 114 K CA 0.162 56.435 56.287 -0.024 0.000 1.094 114 K CB 0.747 33.237 32.500 -0.016 0.000 0.841 114 K HN 0.403 nan 8.250 nan 0.000 0.523 115 A N 1.317 124.084 122.820 -0.088 0.000 2.797 115 A HA 0.284 4.603 4.320 -0.001 0.000 0.296 115 A C -0.505 177.130 177.584 0.085 0.000 1.580 115 A CA -0.251 51.706 52.037 -0.134 0.000 1.277 115 A CB -0.229 18.414 19.000 -0.595 0.000 1.101 115 A HN -0.004 nan 8.150 nan 0.000 0.562 116 V N 4.623 124.679 119.914 0.237 0.000 2.409 116 V HA 0.389 4.509 4.120 -0.001 0.000 0.291 116 V C -0.080 176.176 176.094 0.270 0.000 1.020 116 V CA -0.294 62.159 62.300 0.256 0.000 0.848 116 V CB 1.486 33.386 31.823 0.128 0.000 0.990 116 V HN 0.734 nan 8.190 nan 0.000 0.430 117 I N 3.802 124.514 120.570 0.235 0.000 2.441 117 I HA 0.475 4.645 4.170 -0.001 0.000 0.295 117 I C -0.076 176.069 176.117 0.046 0.000 0.994 117 I CA -0.384 60.950 61.300 0.056 0.000 1.144 117 I CB 2.039 39.951 38.000 -0.147 0.000 1.314 117 I HN 0.622 nan 8.210 nan 0.000 0.445 118 E N 4.088 124.299 120.200 0.019 0.000 2.165 118 E HA 0.457 4.807 4.350 -0.001 0.000 0.266 118 E C -0.986 175.608 176.600 -0.011 0.000 0.889 118 E CA -0.232 56.177 56.400 0.014 0.000 0.756 118 E CB 1.971 31.684 29.700 0.022 0.000 1.131 118 E HN 0.583 nan 8.360 nan 0.000 0.411 119 T N 1.403 115.948 114.554 -0.015 0.000 2.654 119 T HA 0.848 5.198 4.350 -0.001 0.000 0.289 119 T C -0.723 173.967 174.700 -0.017 0.000 1.062 119 T CA -0.267 61.815 62.100 -0.030 0.000 1.041 119 T CB 1.633 70.463 68.868 -0.062 0.000 1.417 119 T HN 0.497 nan 8.240 nan 0.000 0.510 120 G N 0.242 109.028 108.800 -0.022 0.000 2.725 120 G HA2 0.640 4.600 3.960 -0.001 0.000 0.288 120 G HA3 0.640 4.600 3.960 -0.001 0.000 0.288 120 G C -1.152 173.738 174.900 -0.016 0.000 1.399 120 G CA -0.903 44.189 45.100 -0.013 0.000 0.859 120 G HN 0.870 nan 8.290 nan 0.000 0.479 121 I N 0.990 121.554 120.570 -0.008 0.000 2.598 121 I HA 0.115 4.284 4.170 -0.001 0.000 0.284 121 I C 1.817 177.928 176.117 -0.009 0.000 1.140 121 I CA -0.097 61.198 61.300 -0.008 0.000 1.420 121 I CB 1.385 39.386 38.000 0.002 0.000 1.387 121 I HN 0.683 nan 8.210 nan 0.000 0.553 122 R N 3.636 124.128 120.500 -0.014 0.000 2.075 122 R HA 0.060 4.400 4.340 -0.001 0.000 0.220 122 R C 0.603 176.900 176.300 -0.005 0.000 1.118 122 R CA 1.001 57.093 56.100 -0.013 0.000 0.986 122 R CB 0.456 30.743 30.300 -0.022 0.000 0.884 122 R HN 0.747 nan 8.270 nan 0.000 0.439 123 T N -1.661 112.893 114.554 -0.001 0.000 2.749 123 T HA 0.432 4.782 4.350 -0.001 0.000 0.310 123 T C -1.852 172.862 174.700 0.023 0.000 1.496 123 T CA -0.795 61.312 62.100 0.011 0.000 1.006 123 T CB 1.301 70.173 68.868 0.005 0.000 1.457 123 T HN 0.234 nan 8.240 nan 0.000 0.497 124 c N 2.389 121.020 118.600 0.052 0.000 2.563 124 c HA 0.935 5.504 4.570 -0.001 0.000 0.314 124 c C 0.135 174.291 174.090 0.109 0.000 1.199 124 c CA -0.724 55.662 56.329 0.095 0.000 1.564 124 c CB 0.562 43.190 42.510 0.198 0.000 2.173 124 c HN 0.845 nan 8.230 nan 0.000 0.485 125 V N 0.061 120.041 119.914 0.110 0.000 3.158 125 V HA 0.645 4.765 4.120 -0.001 0.000 0.315 125 V C -2.404 173.807 176.094 0.195 0.000 1.148 125 V CA -1.940 60.421 62.300 0.101 0.000 1.042 125 V CB 0.878 32.720 31.823 0.032 0.000 1.101 125 V HN 0.536 nan 8.190 nan 0.000 0.448 126 P HA -0.109 nan 4.420 nan 0.000 0.217 126 P C 1.378 178.796 177.300 0.196 0.000 1.148 126 P CA 2.333 65.570 63.100 0.227 0.000 0.828 126 P CB 0.016 31.780 31.700 0.107 0.000 0.783 127 A N -1.557 121.288 122.820 0.042 0.000 2.119 127 A HA 0.409 4.729 4.320 -0.001 0.000 0.217 127 A C 1.229 178.666 177.584 -0.245 0.000 1.153 127 A CA 1.363 53.361 52.037 -0.064 0.000 0.692 127 A CB -0.755 18.209 19.000 -0.061 0.000 0.799 127 A HN 0.365 nan 8.150 nan 0.000 0.458 128 G N -2.702 105.875 108.800 -0.371 0.000 2.325 128 G HA2 0.179 4.138 3.960 -0.001 0.000 0.285 128 G HA3 0.179 4.138 3.960 -0.001 0.000 0.285 128 G C -0.877 173.822 174.900 -0.335 0.000 1.303 128 G CA -0.363 44.300 45.100 -0.728 0.000 0.970 128 G HN 0.500 nan 8.290 nan 0.000 0.490 129 c N 0.997 119.430 118.600 -0.278 0.000 2.330 129 c HA 0.663 5.233 4.570 -0.001 0.000 0.344 129 c C 0.493 174.538 174.090 -0.076 0.000 1.273 129 c CA -0.667 55.606 56.329 -0.094 0.000 1.879 129 c CB -0.293 42.193 42.510 -0.040 0.000 2.376 129 c HN 0.495 nan 8.230 nan 0.000 0.534 130 I N 4.377 124.921 120.570 -0.044 0.000 2.315 130 I HA 0.312 4.481 4.170 -0.001 0.000 0.291 130 I C -0.042 176.055 176.117 -0.032 0.000 1.006 130 I CA -0.172 61.103 61.300 -0.041 0.000 1.265 130 I CB 0.931 38.908 38.000 -0.038 0.000 1.387 130 I HN 0.301 nan 8.210 nan 0.000 0.475 131 V N 8.943 128.838 119.914 -0.032 0.000 2.326 131 V HA 0.315 4.434 4.120 -0.001 0.000 0.281 131 V C -2.261 173.806 176.094 -0.045 0.000 1.015 131 V CA -1.731 60.550 62.300 -0.032 0.000 0.823 131 V CB 1.596 33.407 31.823 -0.020 0.000 1.009 131 V HN 0.568 nan 8.190 nan 0.000 0.436 132 P HA 0.427 nan 4.420 nan 0.000 0.275 132 P C -0.708 176.509 177.300 -0.139 0.000 1.227 132 P CA -0.033 63.015 63.100 -0.086 0.000 0.781 132 P CB 0.594 32.248 31.700 -0.077 0.000 0.906 133 I N -0.414 120.029 120.570 -0.211 0.000 2.619 133 I HA 0.675 4.844 4.170 -0.001 0.000 0.292 133 I C -1.098 174.690 176.117 -0.549 0.000 1.100 133 I CA -1.230 59.821 61.300 -0.415 0.000 1.043 133 I CB 2.512 40.210 38.000 -0.504 0.000 1.239 133 I HN -0.077 nan 8.210 nan 0.000 0.420 134 V N 5.641 125.189 119.914 -0.611 0.000 2.525 134 V HA 0.492 4.612 4.120 -0.001 0.000 0.299 134 V C -0.823 174.959 176.094 -0.520 0.000 1.034 134 V CA -0.331 61.691 62.300 -0.464 0.000 0.863 134 V CB 1.750 33.444 31.823 -0.215 0.000 0.999 134 V HN 0.546 nan 8.190 nan 0.000 0.423 135 F N 3.137 123.054 119.950 -0.056 0.000 2.427 135 F HA 0.507 5.034 4.527 -0.001 0.000 0.346 135 F C 0.585 176.399 175.800 0.024 0.000 1.120 135 F CA -0.946 57.022 58.000 -0.053 0.000 1.033 135 F CB 1.431 40.455 39.000 0.041 0.000 1.126 135 F HN 0.664 nan 8.300 nan 0.000 0.462 136 D N 1.957 122.492 120.400 0.224 0.000 2.411 136 D HA 0.141 4.781 4.640 -0.001 0.000 0.251 136 D C 0.867 177.274 176.300 0.178 0.000 1.201 136 D CA -0.639 53.458 54.000 0.162 0.000 0.996 136 D CB 0.774 41.644 40.800 0.117 0.000 1.101 136 D HN 0.230 nan 8.370 nan 0.000 0.504 137 K N 0.575 121.045 120.400 0.116 0.000 2.113 137 K HA -0.187 4.132 4.320 -0.001 0.000 0.208 137 K C 1.415 178.062 176.600 0.077 0.000 1.047 137 K CA 1.528 57.868 56.287 0.087 0.000 0.928 137 K CB -0.741 31.793 32.500 0.056 0.000 0.716 137 K HN 0.519 nan 8.250 nan 0.000 0.446 138 N N -0.101 118.650 118.700 0.086 0.000 2.216 138 N HA -0.133 4.607 4.740 -0.001 0.000 0.183 138 N C 1.801 177.338 175.510 0.045 0.000 1.017 138 N CA 0.635 53.718 53.050 0.055 0.000 0.861 138 N CB -0.297 38.224 38.487 0.057 0.000 0.986 138 N HN 0.157 nan 8.380 nan 0.000 0.428 139 Y N 1.197 121.502 120.300 0.008 0.000 2.263 139 Y HA -0.057 4.492 4.550 -0.001 0.000 0.292 139 Y C 2.108 177.920 175.900 -0.146 0.000 1.130 139 Y CA 0.763 58.843 58.100 -0.033 0.000 1.179 139 Y CB -0.221 38.289 38.460 0.083 0.000 0.998 139 Y HN -0.170 nan 8.280 nan 0.000 0.532 140 V N -0.029 119.954 119.914 0.115 0.000 2.332 140 V HA -0.387 3.733 4.120 -0.001 0.000 0.248 140 V C 2.546 178.600 176.094 -0.067 0.000 1.055 140 V CA 1.932 64.244 62.300 0.021 0.000 1.038 140 V CB -1.436 30.459 31.823 0.120 0.000 0.651 140 V HN 0.529 nan 8.190 nan 0.000 0.450 141 A N -0.408 122.381 122.820 -0.052 0.000 1.972 141 A HA -0.049 4.270 4.320 -0.001 0.000 0.219 141 A C 2.365 179.861 177.584 -0.148 0.000 1.169 141 A CA 1.922 53.914 52.037 -0.076 0.000 0.635 141 A CB -0.584 18.387 19.000 -0.048 0.000 0.810 141 A HN 0.578 nan 8.150 nan 0.000 0.446 142 A N -0.774 121.910 122.820 -0.227 0.000 1.929 142 A HA 0.107 4.427 4.320 -0.001 0.000 0.216 142 A C 1.931 179.292 177.584 -0.371 0.000 1.176 142 A CA 1.349 53.200 52.037 -0.309 0.000 0.628 142 A CB -0.424 18.311 19.000 -0.442 0.000 0.816 142 A HN 0.362 nan 8.150 nan 0.000 0.444 143 L N 0.065 120.995 121.223 -0.488 0.000 2.083 143 L HA -0.104 4.235 4.340 -0.001 0.000 0.209 143 L C 2.533 179.058 176.870 -0.574 0.000 1.083 143 L CA 1.626 56.036 54.840 -0.717 0.000 0.752 143 L CB -1.049 40.275 42.059 -1.226 0.000 0.899 143 L HN 0.375 nan 8.230 nan 0.000 0.433 144 R N -1.115 119.200 120.500 -0.308 0.000 2.096 144 R HA -0.078 4.261 4.340 -0.001 0.000 0.235 144 R C 1.915 178.157 176.300 -0.098 0.000 1.127 144 R CA 1.343 57.383 56.100 -0.100 0.000 0.968 144 R CB -0.304 29.976 30.300 -0.032 0.000 0.861 144 R HN 0.356 nan 8.270 nan 0.000 0.440 145 A N 0.473 123.215 122.820 -0.129 0.000 2.238 145 A HA 0.213 4.533 4.320 -0.001 0.000 0.210 145 A C 0.992 178.512 177.584 -0.107 0.000 1.179 145 A CA 0.333 52.311 52.037 -0.099 0.000 0.827 145 A CB 0.187 19.129 19.000 -0.096 0.000 0.856 145 A HN 0.320 nan 8.150 nan 0.000 0.488 146 G N -1.100 107.612 108.800 -0.146 0.000 2.528 146 G HA2 0.441 4.400 3.960 -0.001 0.000 0.289 146 G HA3 0.441 4.400 3.960 -0.001 0.000 0.289 146 G C 0.420 175.281 174.900 -0.065 0.000 1.192 146 G CA -0.327 44.697 45.100 -0.127 0.000 0.921 146 G HN 0.237 nan 8.290 nan 0.000 0.512 147 K N -1.485 118.890 120.400 -0.041 0.000 2.306 147 K HA 0.166 4.485 4.320 -0.001 0.000 0.200 147 K C 0.323 177.043 176.600 0.199 0.000 1.083 147 K CA 0.348 56.645 56.287 0.015 0.000 0.959 147 K CB 0.404 32.837 32.500 -0.113 0.000 0.994 147 K HN 0.599 nan 8.250 nan 0.000 0.492 148 H N -0.403 118.635 119.070 -0.054 0.000 2.637 148 H HA 0.271 4.827 4.556 -0.001 0.000 0.363 148 H C -1.640 173.697 175.328 0.014 0.000 1.131 148 H CA -1.125 54.910 56.048 -0.021 0.000 1.183 148 H CB 2.293 31.973 29.762 -0.137 0.000 1.637 148 H HN -0.134 nan 8.280 nan 0.000 0.531 149 L N 4.059 125.396 121.223 0.190 0.000 2.272 149 L HA 0.259 4.599 4.340 -0.001 0.000 0.284 149 L C -0.449 176.543 176.870 0.204 0.000 1.045 149 L CA -0.347 54.588 54.840 0.158 0.000 0.842 149 L CB 0.034 42.188 42.059 0.159 0.000 1.224 149 L HN 0.422 nan 8.230 nan 0.000 0.430 150 K N 4.805 125.316 120.400 0.186 0.000 2.298 150 K HA 0.422 4.741 4.320 -0.001 0.000 0.280 150 K C -1.005 175.694 176.600 0.165 0.000 1.032 150 K CA -0.617 55.789 56.287 0.198 0.000 0.958 150 K CB 0.916 33.510 32.500 0.157 0.000 0.978 150 K HN 0.349 nan 8.250 nan 0.000 0.472 151 L N 1.816 123.129 121.223 0.150 0.000 2.334 151 L HA 0.578 4.917 4.340 -0.001 0.000 0.276 151 L C -0.203 176.718 176.870 0.086 0.000 1.014 151 L CA -0.710 54.194 54.840 0.107 0.000 0.815 151 L CB 1.286 43.391 42.059 0.075 0.000 1.268 151 L HN 0.753 nan 8.230 nan 0.000 0.428 152 A N 5.305 128.167 122.820 0.071 0.000 2.359 152 A HA 0.918 5.238 4.320 -0.001 0.000 0.303 152 A C -0.504 177.105 177.584 0.042 0.000 1.066 152 A CA -0.472 51.599 52.037 0.056 0.000 0.730 152 A CB 1.562 20.597 19.000 0.058 0.000 1.211 152 A HN 0.770 nan 8.150 nan 0.000 0.439 153 M N 0.079 119.699 119.600 0.034 0.000 2.843 153 M HA 0.722 5.202 4.480 -0.001 0.000 0.273 153 M C -1.180 175.134 176.300 0.024 0.000 1.286 153 M CA -0.556 54.759 55.300 0.026 0.000 0.807 153 M CB 1.775 34.387 32.600 0.020 0.000 1.684 153 M HN 0.316 nan 8.290 nan 0.000 0.458 154 T N 1.792 116.359 114.554 0.021 0.000 2.797 154 T HA 0.642 4.991 4.350 -0.001 0.000 0.279 154 T C -0.152 174.561 174.700 0.021 0.000 0.991 154 T CA -0.529 61.584 62.100 0.020 0.000 0.979 154 T CB 1.147 70.026 68.868 0.019 0.000 0.943 154 T HN 0.495 nan 8.240 nan 0.000 0.444 155 I N 2.327 122.909 120.570 0.021 0.000 2.496 155 I HA 0.342 4.511 4.170 -0.001 0.000 0.285 155 I C 0.926 177.056 176.117 0.022 0.000 1.080 155 I CA -0.654 60.660 61.300 0.023 0.000 1.404 155 I CB 0.786 38.798 38.000 0.022 0.000 1.403 155 I HN 0.685 nan 8.210 nan 0.000 0.539 156 A N 6.341 129.176 122.820 0.025 0.000 2.906 156 A HA 0.641 4.961 4.320 -0.001 0.000 0.289 156 A C 0.242 177.836 177.584 0.017 0.000 1.675 156 A CA -0.015 52.035 52.037 0.020 0.000 1.372 156 A CB -0.638 18.376 19.000 0.023 0.000 1.091 156 A HN 0.832 nan 8.150 nan 0.000 0.579 157 A N 3.010 125.839 122.820 0.014 0.000 2.594 157 A HA 0.833 5.152 4.320 -0.001 0.000 0.291 157 A C -3.147 174.443 177.584 0.010 0.000 1.105 157 A CA -1.652 50.392 52.037 0.012 0.000 0.694 157 A CB 0.718 19.726 19.000 0.014 0.000 1.291 157 A HN 0.378 nan 8.150 nan 0.000 0.410 158 P HA 0.340 nan 4.420 nan 0.000 0.262 158 P C 0.995 178.300 177.300 0.008 0.000 1.199 158 P CA 2.090 65.194 63.100 0.007 0.000 0.763 158 P CB 0.559 32.262 31.700 0.006 0.000 0.790 159 G N 2.604 111.409 108.800 0.008 0.000 2.234 159 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.235 159 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.235 159 G C 0.067 174.974 174.900 0.011 0.000 0.997 159 G CA 0.043 45.149 45.100 0.009 0.000 0.623 159 G HN 0.564 nan 8.290 nan 0.000 0.514 160 E N 0.098 120.304 120.200 0.011 0.000 2.291 160 E HA -0.146 4.203 4.350 -0.001 0.000 0.181 160 E C -2.283 174.326 176.600 0.015 0.000 1.480 160 E CA 0.572 56.980 56.400 0.013 0.000 0.674 160 E CB -0.998 28.709 29.700 0.013 0.000 1.108 160 E HN 0.576 nan 8.360 nan 0.000 0.357 161 P HA 0.186 nan 4.420 nan 0.000 0.274 161 P C -2.394 174.918 177.300 0.019 0.000 1.231 161 P CA -1.260 61.850 63.100 0.017 0.000 0.790 161 P CB 0.334 32.044 31.700 0.016 0.000 0.951 162 P HA 0.214 nan 4.420 nan 0.000 0.277 162 P C -1.132 176.183 177.300 0.025 0.000 1.240 162 P CA -0.268 62.846 63.100 0.024 0.000 0.798 162 P CB 0.628 32.344 31.700 0.026 0.000 0.979 163 L N 3.336 124.574 121.223 0.026 0.000 2.318 163 L HA 0.427 4.767 4.340 -0.001 0.000 0.277 163 L C 0.320 177.210 176.870 0.034 0.000 1.008 163 L CA 0.171 55.026 54.840 0.025 0.000 0.846 163 L CB 0.321 42.389 42.059 0.016 0.000 1.220 163 L HN 0.167 nan 8.230 nan 0.000 0.423 164 N N 1.506 120.233 118.700 0.045 0.000 2.159 164 N HA 0.050 4.789 4.740 -0.001 0.000 0.217 164 N C 0.231 175.797 175.510 0.094 0.000 1.223 164 N CA 0.392 53.481 53.050 0.064 0.000 0.896 164 N CB 0.528 39.051 38.487 0.060 0.000 1.064 164 N HN 0.711 nan 8.380 nan 0.000 0.518 165 D N -0.252 120.199 120.400 0.085 0.000 2.339 165 D HA 0.032 4.671 4.640 -0.001 0.000 0.217 165 D C 0.255 176.628 176.300 0.122 0.000 1.050 165 D CA -0.090 53.989 54.000 0.132 0.000 0.856 165 D CB 0.123 40.982 40.800 0.099 0.000 0.922 165 D HN -0.054 nan 8.370 nan 0.000 0.518 166 L N 0.996 122.239 121.223 0.033 0.000 2.334 166 L HA 0.501 4.841 4.340 -0.001 0.000 0.277 166 L C -0.240 176.627 176.870 -0.005 0.000 1.075 166 L CA -0.684 54.075 54.840 -0.133 0.000 0.804 166 L CB 0.614 42.606 42.059 -0.113 0.000 1.174 166 L HN 0.087 nan 8.230 nan 0.000 0.438 167 F N 0.474 120.396 119.950 -0.046 0.000 2.711 167 F HA 0.794 5.321 4.527 -0.001 0.000 0.313 167 F C -1.183 174.560 175.800 -0.095 0.000 1.141 167 F CA -1.356 56.599 58.000 -0.076 0.000 0.941 167 F CB 1.105 39.997 39.000 -0.180 0.000 1.349 167 F HN 0.006 nan 8.300 nan 0.000 0.464 168 V N 1.675 121.716 119.914 0.211 0.000 2.495 168 V HA 0.391 4.510 4.120 -0.001 0.000 0.298 168 V C -0.580 175.648 176.094 0.223 0.000 1.031 168 V CA -0.739 61.662 62.300 0.168 0.000 0.871 168 V CB 1.543 33.495 31.823 0.214 0.000 0.988 168 V HN 0.784 nan 8.190 nan 0.000 0.432 169 Q N 3.551 123.466 119.800 0.191 0.000 2.304 169 Q HA 0.395 4.734 4.340 -0.001 0.000 0.260 169 Q C 0.281 176.541 176.000 0.434 0.000 0.965 169 Q CA -0.170 55.768 55.803 0.226 0.000 0.898 169 Q CB 1.383 30.230 28.738 0.181 0.000 1.196 169 Q HN 0.647 nan 8.270 nan 0.000 0.402 170 L N 1.549 123.021 121.223 0.415 0.000 2.667 170 L HA 0.118 4.457 4.340 -0.001 0.000 0.232 170 L C 0.712 177.818 176.870 0.393 0.000 1.138 170 L CA -0.191 54.921 54.840 0.453 0.000 0.921 170 L CB 0.015 42.157 42.059 0.139 0.000 1.180 170 L HN 0.653 nan 8.230 nan 0.000 0.487 171 N N 1.552 120.473 118.700 0.368 0.000 2.429 171 N HA 0.010 4.749 4.740 -0.001 0.000 0.271 171 N C 0.973 176.705 175.510 0.369 0.000 1.272 171 N CA 1.249 54.468 53.050 0.281 0.000 0.921 171 N CB 0.740 39.350 38.487 0.206 0.000 1.128 171 N HN 0.400 nan 8.380 nan 0.000 0.481 172 G N 3.875 112.827 108.800 0.253 0.000 2.179 172 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.220 172 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.220 172 G C 0.527 175.449 174.900 0.037 0.000 0.990 172 G CA 0.139 45.374 45.100 0.225 0.000 0.646 172 G HN 0.595 nan 8.290 nan 0.000 0.517 173 F N 2.531 122.308 119.950 -0.288 0.000 2.069 173 F HA -0.074 4.453 4.527 -0.001 0.000 0.298 173 F C 2.698 178.261 175.800 -0.394 0.000 1.113 173 F CA 2.840 60.442 58.000 -0.664 0.000 1.214 173 F CB -0.151 38.478 39.000 -0.618 0.000 0.978 173 F HN 0.208 nan 8.300 nan 0.000 0.474 174 S N 0.681 116.401 115.700 0.033 0.000 2.353 174 S HA -0.235 4.234 4.470 -0.001 0.000 0.222 174 S C 1.692 176.202 174.600 -0.151 0.000 1.035 174 S CA 1.550 59.741 58.200 -0.015 0.000 1.025 174 S CB -0.661 62.547 63.200 0.013 0.000 0.902 174 S HN 0.445 nan 8.310 nan 0.000 0.440 175 N N 1.831 120.446 118.700 -0.142 0.000 2.188 175 N HA 0.042 4.781 4.740 -0.001 0.000 0.184 175 N C 1.779 176.960 175.510 -0.549 0.000 1.018 175 N CA 1.225 54.139 53.050 -0.226 0.000 0.858 175 N CB -0.609 37.852 38.487 -0.044 0.000 0.989 175 N HN 0.459 nan 8.380 nan 0.000 0.426 176 A N 0.636 123.146 122.820 -0.516 0.000 1.929 176 A HA -0.035 4.285 4.320 -0.001 0.000 0.216 176 A C 2.172 179.438 177.584 -0.530 0.000 1.176 176 A CA 0.721 52.389 52.037 -0.615 0.000 0.628 176 A CB -0.502 18.312 19.000 -0.311 0.000 0.816 176 A HN 0.198 nan 8.150 nan 0.000 0.444 177 L N 0.419 121.322 121.223 -0.534 0.000 2.093 177 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 177 L C 1.752 178.459 176.870 -0.272 0.000 1.085 177 L CA 1.894 56.483 54.840 -0.419 0.000 0.755 177 L CB -0.854 40.952 42.059 -0.421 0.000 0.904 177 L HN 0.304 nan 8.230 nan 0.000 0.435 178 N N -0.108 118.434 118.700 -0.263 0.000 2.149 178 N HA -0.226 4.514 4.740 -0.001 0.000 0.188 178 N C 1.993 177.378 175.510 -0.209 0.000 1.019 178 N CA 1.227 54.159 53.050 -0.198 0.000 0.857 178 N CB -0.353 38.029 38.487 -0.175 0.000 0.997 178 N HN 0.231 nan 8.380 nan 0.000 0.426 179 R N 0.752 121.057 120.500 -0.326 0.000 2.092 179 R HA 0.066 4.405 4.340 -0.001 0.000 0.231 179 R C 1.851 178.052 176.300 -0.166 0.000 1.119 179 R CA 0.760 56.696 56.100 -0.274 0.000 0.970 179 R CB -0.814 29.198 30.300 -0.479 0.000 0.864 179 R HN 0.104 nan 8.270 nan 0.000 0.440 180 L N 0.137 121.251 121.223 -0.181 0.000 2.093 180 L HA 0.003 4.342 4.340 -0.001 0.000 0.208 180 L C 2.054 178.879 176.870 -0.075 0.000 1.085 180 L CA 1.480 56.254 54.840 -0.111 0.000 0.755 180 L CB -0.348 41.637 42.059 -0.124 0.000 0.904 180 L HN 0.226 nan 8.230 nan 0.000 0.435 181 I N -1.176 119.342 120.570 -0.087 0.000 2.202 181 I HA -0.289 3.880 4.170 -0.001 0.000 0.242 181 I C 2.514 178.604 176.117 -0.045 0.000 1.091 181 I CA 1.198 62.463 61.300 -0.057 0.000 1.368 181 I CB -0.536 37.428 38.000 -0.059 0.000 1.058 181 I HN 0.224 nan 8.210 nan 0.000 0.410 182 A N 0.570 123.357 122.820 -0.056 0.000 1.972 182 A HA -0.115 4.204 4.320 -0.001 0.000 0.219 182 A C 2.256 179.826 177.584 -0.025 0.000 1.169 182 A CA 1.325 53.339 52.037 -0.038 0.000 0.635 182 A CB -0.726 18.248 19.000 -0.043 0.000 0.810 182 A HN 0.402 nan 8.150 nan 0.000 0.446 183 L N -1.045 120.162 121.223 -0.028 0.000 2.313 183 L HA -0.126 4.214 4.340 -0.001 0.000 0.214 183 L C 2.742 179.608 176.870 -0.006 0.000 1.119 183 L CA 0.724 55.556 54.840 -0.013 0.000 0.809 183 L CB -0.287 41.764 42.059 -0.013 0.000 0.933 183 L HN 0.471 nan 8.230 nan 0.000 0.449 184 Q N 0.075 119.869 119.800 -0.009 0.000 2.123 184 Q HA -0.192 4.148 4.340 -0.001 0.000 0.199 184 Q C 2.050 178.050 176.000 -0.001 0.000 0.966 184 Q CA 1.277 57.079 55.803 -0.002 0.000 0.845 184 Q CB 0.130 28.866 28.738 -0.003 0.000 0.907 184 Q HN 0.464 nan 8.270 nan 0.000 0.439 185 K N 0.405 120.802 120.400 -0.005 0.000 2.217 185 K HA -0.052 4.268 4.320 -0.001 0.000 0.202 185 K C 0.690 177.289 176.600 -0.001 0.000 1.051 185 K CA 0.540 56.825 56.287 -0.004 0.000 0.952 185 K CB 0.119 32.615 32.500 -0.007 0.000 0.736 185 K HN 0.236 nan 8.250 nan 0.000 0.453 186 E N 0.000 120.199 120.200 -0.001 0.000 2.725 186 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 186 E CA 0.000 56.401 56.400 0.002 0.000 0.976 186 E CB 0.000 29.701 29.700 0.002 0.000 0.812 186 E HN 0.000 nan 8.360 nan 0.000 0.440