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 3ilb_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQSNRELVVD FLSYKLSQKG YSWSXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXGH SSSLDAREVI PMAAVKQALR EAGDEFELRY DATA SEQUENCE RRAFSDLTSQ LHITPGTAYQ SFEQVVNELF RDGVNWGAIV AFFSFGGALC DATA SEQUENCE VESVDKEMQV LVSRIASWMA TYLNDHLEPW IQENGGWDTF VDLYG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.641 174.600 0.069 0.000 1.055 2 S CA 0.000 58.245 58.200 0.075 0.000 1.107 2 S CB 0.000 63.266 63.200 0.111 0.000 0.593 3 Q N 1.466 121.296 119.800 0.050 0.000 2.123 3 Q HA -0.073 4.400 4.340 0.221 0.000 0.199 3 Q C 2.362 178.381 176.000 0.030 0.000 0.966 3 Q CA 1.941 57.764 55.803 0.034 0.000 0.845 3 Q CB -0.506 28.244 28.738 0.020 0.000 0.907 3 Q HN 0.856 nan 8.270 nan 0.000 0.439 4 S N 1.040 116.762 115.700 0.038 0.000 2.368 4 S HA -0.134 4.469 4.470 0.221 0.000 0.225 4 S C 1.622 176.223 174.600 0.002 0.000 1.030 4 S CA 1.265 59.472 58.200 0.011 0.000 0.999 4 S CB -0.210 63.007 63.200 0.028 0.000 0.844 4 S HN 0.236 nan 8.310 nan 0.000 0.459 5 N N 1.869 120.617 118.700 0.079 0.000 2.223 5 N HA -0.061 4.811 4.740 0.221 0.000 0.185 5 N C 1.833 177.422 175.510 0.131 0.000 1.016 5 N CA 1.285 54.419 53.050 0.140 0.000 0.863 5 N CB -0.605 38.027 38.487 0.242 0.000 0.983 5 N HN 0.670 nan 8.380 nan 0.000 0.429 6 R N 1.204 121.758 120.500 0.089 0.000 2.092 6 R HA -0.054 4.419 4.340 0.221 0.000 0.231 6 R C 1.837 178.156 176.300 0.032 0.000 1.119 6 R CA 1.222 57.364 56.100 0.071 0.000 0.970 6 R CB -0.064 30.264 30.300 0.046 0.000 0.864 6 R HN 0.282 nan 8.270 nan 0.000 0.440 7 E N 0.496 120.696 120.200 -0.000 0.000 2.107 7 E HA -0.149 4.333 4.350 0.221 0.000 0.191 7 E C 2.092 178.665 176.600 -0.045 0.000 0.982 7 E CA 0.758 57.131 56.400 -0.045 0.000 0.809 7 E CB 0.005 29.672 29.700 -0.055 0.000 0.756 7 E HN 0.388 nan 8.360 nan 0.000 0.459 8 L N 0.217 121.415 121.223 -0.042 0.000 2.017 8 L HA -0.189 4.284 4.340 0.221 0.000 0.208 8 L C 2.528 179.499 176.870 0.168 0.000 1.073 8 L CA 0.886 55.691 54.840 -0.059 0.000 0.745 8 L CB -0.339 41.595 42.059 -0.208 0.000 0.894 8 L HN 0.130 nan 8.230 nan 0.000 0.432 9 V N -0.693 119.388 119.914 0.278 0.000 2.255 9 V HA -0.290 3.962 4.120 0.221 0.000 0.247 9 V C 2.366 178.598 176.094 0.230 0.000 1.051 9 V CA 1.766 64.270 62.300 0.341 0.000 1.018 9 V CB -0.236 31.712 31.823 0.208 0.000 0.641 9 V HN 0.200 nan 8.190 nan 0.000 0.445 10 V N 0.177 120.126 119.914 0.058 0.000 2.427 10 V HA -0.273 3.979 4.120 0.221 0.000 0.248 10 V C 2.206 178.225 176.094 -0.124 0.000 1.051 10 V CA 2.368 64.579 62.300 -0.149 0.000 1.048 10 V CB -0.611 31.002 31.823 -0.351 0.000 0.666 10 V HN 0.709 nan 8.190 nan 0.000 0.456 11 D N -0.642 119.736 120.400 -0.037 0.000 2.097 11 D HA -0.232 4.540 4.640 0.221 0.000 0.197 11 D C 1.982 178.351 176.300 0.116 0.000 0.984 11 D CA 1.371 55.364 54.000 -0.011 0.000 0.826 11 D CB -0.170 40.608 40.800 -0.036 0.000 0.973 11 D HN 0.357 nan 8.370 nan 0.000 0.460 12 F N 0.684 120.674 119.950 0.066 0.000 2.095 12 F HA -0.118 4.542 4.527 0.221 0.000 0.298 12 F C 1.928 177.871 175.800 0.238 0.000 1.104 12 F CA 1.303 59.402 58.000 0.165 0.000 1.232 12 F CB -0.153 38.959 39.000 0.186 0.000 0.987 12 F HN 0.002 nan 8.300 nan 0.000 0.475 13 L N -0.737 120.691 121.223 0.342 0.000 1.989 13 L HA -0.284 4.189 4.340 0.221 0.000 0.211 13 L C 2.559 179.557 176.870 0.213 0.000 1.071 13 L CA 1.638 56.639 54.840 0.268 0.000 0.749 13 L CB -1.222 41.077 42.059 0.401 0.000 0.890 13 L HN 0.073 nan 8.230 nan 0.000 0.431 14 S N -0.874 114.964 115.700 0.229 0.000 2.365 14 S HA -0.288 4.314 4.470 0.221 0.000 0.225 14 S C 1.873 176.549 174.600 0.127 0.000 1.039 14 S CA 1.805 60.119 58.200 0.190 0.000 1.033 14 S CB -0.625 62.597 63.200 0.037 0.000 0.887 14 S HN 0.405 nan 8.310 nan 0.000 0.447 15 Y N 2.576 122.839 120.300 -0.060 0.000 2.114 15 Y HA -0.198 4.487 4.550 0.224 0.000 0.282 15 Y C 2.158 177.976 175.900 -0.136 0.000 1.165 15 Y CA 1.618 59.647 58.100 -0.119 0.000 1.148 15 Y CB -0.304 38.036 38.460 -0.200 0.000 0.972 15 Y HN 0.009 nan 8.280 nan 0.000 0.504 16 K N 0.195 120.394 120.400 -0.335 0.000 2.097 16 K HA -0.101 4.351 4.320 0.221 0.000 0.205 16 K C 2.266 178.765 176.600 -0.168 0.000 1.050 16 K CA 1.318 57.378 56.287 -0.378 0.000 0.938 16 K CB -0.688 31.649 32.500 -0.272 0.000 0.718 16 K HN 0.410 nan 8.250 nan 0.000 0.442 17 L N 0.400 121.605 121.223 -0.030 0.000 1.976 17 L HA -0.183 4.290 4.340 0.221 0.000 0.209 17 L C 2.538 179.440 176.870 0.054 0.000 1.071 17 L CA 1.156 56.043 54.840 0.079 0.000 0.746 17 L CB -0.589 41.548 42.059 0.129 0.000 0.890 17 L HN 0.079 nan 8.230 nan 0.000 0.432 18 S N -0.940 114.769 115.700 0.014 0.000 2.392 18 S HA -0.328 4.274 4.470 0.221 0.000 0.232 18 S C 1.965 176.501 174.600 -0.105 0.000 1.041 18 S CA 1.756 59.942 58.200 -0.023 0.000 1.026 18 S CB -0.217 62.981 63.200 -0.002 0.000 0.845 18 S HN 0.416 nan 8.310 nan 0.000 0.465 19 Q N -0.316 119.363 119.800 -0.202 0.000 2.172 19 Q HA -0.024 4.449 4.340 0.221 0.000 0.200 19 Q C 1.219 177.118 176.000 -0.168 0.000 0.964 19 Q CA 1.104 56.759 55.803 -0.248 0.000 0.855 19 Q CB 0.068 28.532 28.738 -0.457 0.000 0.918 19 Q HN 0.198 nan 8.270 nan 0.000 0.444 20 K N -1.034 119.281 120.400 -0.142 0.000 2.417 20 K HA 0.144 4.597 4.320 0.221 0.000 0.196 20 K C 0.413 176.805 176.600 -0.348 0.000 1.023 20 K CA 0.661 56.855 56.287 -0.155 0.000 1.122 20 K CB 0.628 33.116 32.500 -0.019 0.000 0.850 20 K HN 0.394 nan 8.250 nan 0.000 0.521 21 G N -0.481 108.150 108.800 -0.282 0.000 2.141 21 G HA2 -0.284 3.809 3.960 0.221 0.000 0.231 21 G HA3 -0.284 3.809 3.960 0.221 0.000 0.231 21 G C -0.287 174.395 174.900 -0.364 0.000 0.984 21 G CA 0.011 44.914 45.100 -0.329 0.000 0.660 21 G HN 0.204 nan 8.290 nan 0.000 0.525 22 Y N 0.701 120.983 120.300 -0.031 0.000 2.679 22 Y HA 0.772 5.454 4.550 0.220 0.000 0.331 22 Y C 0.895 176.792 175.900 -0.005 0.000 1.183 22 Y CA -0.640 57.446 58.100 -0.024 0.000 1.290 22 Y CB 1.379 39.817 38.460 -0.036 0.000 1.489 22 Y HN 0.547 nan 8.280 nan 0.000 0.583 23 S N -0.491 115.334 115.700 0.210 0.000 2.546 23 S HA 0.140 4.742 4.470 0.221 0.000 0.274 23 S C 0.057 174.734 174.600 0.129 0.000 1.121 23 S CA -1.071 57.219 58.200 0.150 0.000 0.887 23 S CB 1.006 64.275 63.200 0.115 0.000 1.094 23 S HN 0.977 nan 8.310 nan 0.000 0.474 24 W N 3.472 124.777 121.300 0.008 0.000 2.325 24 W HA -0.095 4.701 4.660 0.227 0.000 0.299 24 W C 0.144 176.645 176.519 -0.030 0.000 1.215 24 W CA 1.873 59.209 57.345 -0.014 0.000 1.244 24 W CB -0.667 28.788 29.460 -0.008 0.000 1.140 24 W HN 0.897 nan 8.180 nan 0.000 0.523 71 H N 1.044 120.115 119.070 0.002 0.000 2.782 71 H HA 0.652 5.340 4.556 0.220 0.000 0.347 71 H C 0.076 175.407 175.328 0.005 0.000 1.038 71 H CA -0.256 55.794 56.048 0.004 0.000 1.255 71 H CB 2.260 32.024 29.762 0.003 0.000 1.623 71 H HN 0.692 nan 8.280 nan 0.000 0.525 72 S N 1.783 117.570 115.700 0.144 0.000 2.722 72 S HA 0.497 5.099 4.470 0.221 0.000 0.292 72 S C 0.131 174.772 174.600 0.068 0.000 1.135 72 S CA -0.881 57.369 58.200 0.083 0.000 1.003 72 S CB 1.484 64.718 63.200 0.056 0.000 1.067 72 S HN 0.435 nan 8.310 nan 0.000 0.546 73 S N 2.189 117.916 115.700 0.045 0.000 2.568 73 S HA 0.285 4.887 4.470 0.221 0.000 0.282 73 S C 0.789 175.405 174.600 0.028 0.000 1.338 73 S CA -0.449 57.769 58.200 0.030 0.000 1.045 73 S CB 0.134 63.353 63.200 0.031 0.000 0.873 73 S HN 0.980 nan 8.310 nan 0.000 0.516 74 S N 2.389 118.099 115.700 0.017 0.000 2.589 74 S HA 0.211 4.813 4.470 0.221 0.000 0.265 74 S C 1.261 175.873 174.600 0.019 0.000 1.342 74 S CA -0.735 57.475 58.200 0.017 0.000 1.005 74 S CB 0.056 63.261 63.200 0.008 0.000 0.909 74 S HN 0.582 nan 8.310 nan 0.000 0.555 75 L N 0.784 122.017 121.223 0.018 0.000 2.083 75 L HA -0.140 4.332 4.340 0.221 0.000 0.209 75 L C 2.286 179.166 176.870 0.017 0.000 1.083 75 L CA 1.741 56.592 54.840 0.018 0.000 0.752 75 L CB -0.862 41.206 42.059 0.015 0.000 0.899 75 L HN 0.812 nan 8.230 nan 0.000 0.433 76 D N 0.701 121.109 120.400 0.014 0.000 2.263 76 D HA -0.096 4.677 4.640 0.221 0.000 0.208 76 D C 1.075 177.385 176.300 0.016 0.000 0.971 76 D CA 0.729 54.736 54.000 0.012 0.000 0.867 76 D CB -0.487 40.319 40.800 0.009 0.000 0.929 76 D HN 0.217 nan 8.370 nan 0.000 0.492 77 A N 0.277 123.109 122.820 0.019 0.000 2.531 77 A HA 0.156 4.608 4.320 0.221 0.000 0.236 77 A C 1.357 178.961 177.584 0.033 0.000 1.062 77 A CA -0.098 51.954 52.037 0.026 0.000 0.760 77 A CB 0.427 19.444 19.000 0.028 0.000 0.995 77 A HN 0.027 nan 8.150 nan 0.000 0.501 78 R N 0.565 121.090 120.500 0.041 0.000 2.057 78 R HA 0.006 4.478 4.340 0.221 0.000 0.224 78 R C 0.776 177.117 176.300 0.067 0.000 1.136 78 R CA 1.763 57.892 56.100 0.048 0.000 0.968 78 R CB -0.029 30.300 30.300 0.049 0.000 0.863 78 R HN 0.904 nan 8.270 nan 0.000 0.433 79 E N 0.276 120.527 120.200 0.085 0.000 2.146 79 E HA 0.130 4.612 4.350 0.221 0.000 0.282 79 E C -0.357 176.287 176.600 0.074 0.000 0.989 79 E CA -0.223 56.237 56.400 0.101 0.000 0.799 79 E CB 1.766 31.554 29.700 0.147 0.000 1.088 79 E HN -0.033 nan 8.360 nan 0.000 0.397 80 V N 4.482 124.436 119.914 0.066 0.000 3.643 80 V HA 0.102 4.354 4.120 0.221 0.000 0.280 80 V C 0.809 176.933 176.094 0.051 0.000 1.351 80 V CA -0.247 62.084 62.300 0.051 0.000 1.073 80 V CB 0.301 32.149 31.823 0.042 0.000 0.863 80 V HN 0.776 nan 8.190 nan 0.000 0.436 81 I N 3.864 124.472 120.570 0.063 0.000 2.395 81 I HA 0.315 4.618 4.170 0.221 0.000 0.289 81 I C -2.014 174.136 176.117 0.055 0.000 1.023 81 I CA -2.078 59.258 61.300 0.059 0.000 1.350 81 I CB 1.842 39.885 38.000 0.071 0.000 1.409 81 I HN 0.143 nan 8.210 nan 0.000 0.507 82 P HA -0.009 nan 4.420 nan 0.000 0.267 82 P C 0.569 177.877 177.300 0.012 0.000 1.205 82 P CA -0.264 62.849 63.100 0.023 0.000 0.765 82 P CB 0.577 32.286 31.700 0.014 0.000 0.828 83 M N 5.041 124.639 119.600 -0.003 0.000 2.128 83 M HA -0.277 4.336 4.480 0.221 0.000 0.253 83 M C 1.881 178.149 176.300 -0.053 0.000 1.079 83 M CA 2.571 57.846 55.300 -0.041 0.000 1.082 83 M CB -1.451 31.119 32.600 -0.050 0.000 1.335 83 M HN 0.464 nan 8.290 nan 0.000 0.401 84 A N -0.778 122.020 122.820 -0.037 0.000 1.986 84 A HA 0.018 4.471 4.320 0.221 0.000 0.220 84 A C 2.305 179.867 177.584 -0.037 0.000 1.171 84 A CA 2.211 54.223 52.037 -0.042 0.000 0.640 84 A CB -1.266 17.715 19.000 -0.030 0.000 0.811 84 A HN 0.731 nan 8.150 nan 0.000 0.451 85 A N -1.024 121.786 122.820 -0.016 0.000 2.030 85 A HA 0.267 4.719 4.320 0.221 0.000 0.215 85 A C 2.095 179.694 177.584 0.026 0.000 1.164 85 A CA 1.055 53.093 52.037 0.002 0.000 0.697 85 A CB -0.452 18.556 19.000 0.012 0.000 0.827 85 A HN 0.311 nan 8.150 nan 0.000 0.457 86 V N 0.595 120.520 119.914 0.018 0.000 2.261 86 V HA -0.283 3.970 4.120 0.221 0.000 0.246 86 V C 2.384 178.454 176.094 -0.041 0.000 1.047 86 V CA 2.377 64.697 62.300 0.033 0.000 1.015 86 V CB -0.791 30.967 31.823 -0.109 0.000 0.642 86 V HN 0.518 nan 8.190 nan 0.000 0.446 87 K N -0.101 120.233 120.400 -0.110 0.000 2.063 87 K HA -0.277 4.176 4.320 0.221 0.000 0.208 87 K C 2.322 178.877 176.600 -0.075 0.000 1.048 87 K CA 1.853 58.067 56.287 -0.123 0.000 0.928 87 K CB -0.281 32.147 32.500 -0.120 0.000 0.713 87 K HN 0.338 nan 8.250 nan 0.000 0.442 88 Q N 0.898 120.664 119.800 -0.057 0.000 2.084 88 Q HA -0.091 4.381 4.340 0.221 0.000 0.202 88 Q C 1.873 177.876 176.000 0.005 0.000 0.978 88 Q CA 2.021 57.789 55.803 -0.058 0.000 0.844 88 Q CB -0.340 28.374 28.738 -0.041 0.000 0.898 88 Q HN 0.314 nan 8.270 nan 0.000 0.426 89 A N -0.247 122.613 122.820 0.066 0.000 1.969 89 A HA -0.084 4.368 4.320 0.221 0.000 0.218 89 A C 1.952 179.694 177.584 0.263 0.000 1.169 89 A CA 1.380 53.501 52.037 0.139 0.000 0.635 89 A CB -0.588 18.474 19.000 0.104 0.000 0.810 89 A HN 0.457 nan 8.150 nan 0.000 0.445 90 L N -0.498 120.858 121.223 0.223 0.000 2.127 90 L HA 0.049 4.522 4.340 0.221 0.000 0.203 90 L C 2.326 179.388 176.870 0.319 0.000 1.080 90 L CA 1.448 56.372 54.840 0.139 0.000 0.768 90 L CB -0.576 41.306 42.059 -0.295 0.000 0.924 90 L HN 0.300 nan 8.230 nan 0.000 0.444 91 R N -0.051 120.597 120.500 0.247 0.000 2.112 91 R HA -0.244 4.228 4.340 0.221 0.000 0.242 91 R C 2.170 178.634 176.300 0.273 0.000 1.137 91 R CA 2.316 58.501 56.100 0.142 0.000 0.944 91 R CB -0.547 29.479 30.300 -0.456 0.000 0.857 91 R HN 0.520 nan 8.270 nan 0.000 0.435 92 E N -0.091 120.224 120.200 0.191 0.000 2.072 92 E HA -0.127 4.355 4.350 0.221 0.000 0.191 92 E C 2.042 178.824 176.600 0.304 0.000 0.985 92 E CA 1.020 57.550 56.400 0.216 0.000 0.801 92 E CB -0.065 29.724 29.700 0.148 0.000 0.750 92 E HN 0.391 nan 8.360 nan 0.000 0.452 93 A N 0.930 123.963 122.820 0.354 0.000 1.930 93 A HA -0.069 4.383 4.320 0.221 0.000 0.217 93 A C 2.381 180.252 177.584 0.478 0.000 1.175 93 A CA 1.596 53.891 52.037 0.431 0.000 0.627 93 A CB -0.976 18.276 19.000 0.421 0.000 0.815 93 A HN 0.359 nan 8.150 nan 0.000 0.443 94 G N -0.391 108.727 108.800 0.531 0.000 2.408 94 G HA2 -0.191 3.901 3.960 0.221 0.000 0.217 94 G HA3 -0.191 3.901 3.960 0.221 0.000 0.217 94 G C 1.155 176.413 174.900 0.597 0.000 1.150 94 G CA 1.140 46.645 45.100 0.675 0.000 0.776 94 G HN 0.422 nan 8.290 nan 0.000 0.542 95 D N 0.505 121.192 120.400 0.478 0.000 2.097 95 D HA -0.070 4.703 4.640 0.221 0.000 0.195 95 D C 2.447 178.931 176.300 0.306 0.000 0.989 95 D CA 0.694 54.902 54.000 0.347 0.000 0.827 95 D CB -0.098 40.880 40.800 0.297 0.000 0.966 95 D HN 0.185 nan 8.370 nan 0.000 0.456 96 E N -0.177 120.211 120.200 0.313 0.000 2.110 96 E HA -0.146 4.336 4.350 0.221 0.000 0.193 96 E C 2.029 178.795 176.600 0.277 0.000 0.988 96 E CA 0.306 56.857 56.400 0.251 0.000 0.804 96 E CB -0.365 29.484 29.700 0.248 0.000 0.745 96 E HN 0.319 nan 8.360 nan 0.000 0.458 97 F N 2.081 122.198 119.950 0.279 0.000 2.102 97 F HA -0.148 4.514 4.527 0.224 0.000 0.298 97 F C 2.287 178.263 175.800 0.292 0.000 1.105 97 F CA 1.674 59.872 58.000 0.329 0.000 1.239 97 F CB -0.159 39.082 39.000 0.402 0.000 0.991 97 F HN -0.020 nan 8.300 nan 0.000 0.474 98 E N 0.229 120.763 120.200 0.556 0.000 2.171 98 E HA -0.234 4.249 4.350 0.221 0.000 0.197 98 E C 2.190 178.856 176.600 0.110 0.000 0.997 98 E CA 1.579 58.190 56.400 0.352 0.000 0.810 98 E CB -0.259 29.652 29.700 0.351 0.000 0.738 98 E HN 0.522 nan 8.360 nan 0.000 0.467 99 L N -0.226 121.038 121.223 0.067 0.000 2.179 99 L HA -0.064 4.408 4.340 0.221 0.000 0.208 99 L C 2.633 179.430 176.870 -0.121 0.000 1.096 99 L CA 0.357 55.193 54.840 -0.008 0.000 0.779 99 L CB -0.215 41.853 42.059 0.016 0.000 0.922 99 L HN -0.040 nan 8.230 nan 0.000 0.443 100 R N 0.209 120.560 120.500 -0.248 0.000 2.073 100 R HA -0.070 4.403 4.340 0.221 0.000 0.229 100 R C -0.096 175.802 176.300 -0.670 0.000 1.120 100 R CA 1.174 56.956 56.100 -0.529 0.000 0.967 100 R CB -0.231 29.571 30.300 -0.829 0.000 0.862 100 R HN 0.208 nan 8.270 nan 0.000 0.436 101 Y N 0.690 120.770 120.300 -0.367 0.000 2.944 101 Y HA 0.347 5.029 4.550 0.220 0.000 0.335 101 Y C 1.158 176.906 175.900 -0.254 0.000 1.075 101 Y CA -0.802 57.061 58.100 -0.394 0.000 1.240 101 Y CB 0.977 38.998 38.460 -0.732 0.000 1.167 101 Y HN -0.216 nan 8.280 nan 0.000 0.555 102 R N 1.859 122.334 120.500 -0.042 0.000 2.097 102 R HA -0.204 4.268 4.340 0.221 0.000 0.236 102 R C 2.088 178.383 176.300 -0.009 0.000 1.135 102 R CA 2.105 58.198 56.100 -0.012 0.000 0.934 102 R CB -0.219 30.071 30.300 -0.017 0.000 0.846 102 R HN 0.780 nan 8.270 nan 0.000 0.431 103 R N 0.483 120.973 120.500 -0.017 0.000 2.133 103 R HA -0.081 4.391 4.340 0.221 0.000 0.245 103 R C 1.116 177.360 176.300 -0.093 0.000 1.137 103 R CA 1.446 57.526 56.100 -0.032 0.000 0.947 103 R CB -1.166 29.120 30.300 -0.023 0.000 0.865 103 R HN 0.138 nan 8.270 nan 0.000 0.437 104 A N 0.758 123.432 122.820 -0.243 0.000 2.561 104 A HA 0.257 4.709 4.320 0.221 0.000 0.234 104 A C -0.090 177.214 177.584 -0.467 0.000 1.055 104 A CA 0.411 52.132 52.037 -0.527 0.000 0.756 104 A CB -0.412 18.004 19.000 -0.975 0.000 0.986 104 A HN 0.606 nan 8.150 nan 0.000 0.505 105 F N -0.105 119.878 119.950 0.055 0.000 2.409 105 F HA -0.258 4.402 4.527 0.221 0.000 0.528 105 F C 2.004 177.866 175.800 0.103 0.000 0.522 105 F CA 0.828 58.877 58.000 0.082 0.000 1.406 105 F CB -2.219 36.964 39.000 0.305 0.000 2.113 105 F HN 0.447 nan 8.300 nan 0.000 0.260 106 S N 0.123 115.938 115.700 0.192 0.000 2.368 106 S HA -0.253 4.350 4.470 0.221 0.000 0.226 106 S C 1.618 176.282 174.600 0.107 0.000 1.044 106 S CA 2.023 60.304 58.200 0.135 0.000 1.062 106 S CB -0.343 62.901 63.200 0.072 0.000 0.931 106 S HN 0.537 nan 8.310 nan 0.000 0.440 107 D N 0.387 120.830 120.400 0.071 0.000 2.117 107 D HA -0.026 4.746 4.640 0.221 0.000 0.197 107 D C 1.817 178.150 176.300 0.055 0.000 0.987 107 D CA 0.599 54.627 54.000 0.046 0.000 0.829 107 D CB -0.212 40.595 40.800 0.012 0.000 0.961 107 D HN 0.127 nan 8.370 nan 0.000 0.460 108 L N 0.486 121.748 121.223 0.065 0.000 1.988 108 L HA -0.104 4.368 4.340 0.221 0.000 0.207 108 L C 2.724 179.703 176.870 0.182 0.000 1.071 108 L CA 1.866 56.713 54.840 0.011 0.000 0.744 108 L CB -1.534 40.403 42.059 -0.203 0.000 0.893 108 L HN 0.173 nan 8.230 nan 0.000 0.433 109 T N -4.495 110.284 114.554 0.375 0.000 2.778 109 T HA -0.176 4.306 4.350 0.221 0.000 0.269 109 T C 1.903 176.719 174.700 0.193 0.000 1.050 109 T CA 1.739 64.056 62.100 0.361 0.000 1.137 109 T CB -0.586 68.470 68.868 0.315 0.000 0.860 109 T HN 0.197 nan 8.240 nan 0.000 0.468 110 S N 1.008 116.792 115.700 0.141 0.000 2.478 110 S HA 0.073 4.675 4.470 0.221 0.000 0.222 110 S C 2.154 176.810 174.600 0.094 0.000 1.008 110 S CA 0.220 58.469 58.200 0.081 0.000 0.928 110 S CB -0.198 63.033 63.200 0.052 0.000 0.781 110 S HN 0.575 nan 8.310 nan 0.000 0.518 111 Q N 0.940 120.797 119.800 0.095 0.000 2.046 111 Q HA 0.018 4.490 4.340 0.221 0.000 0.200 111 Q C 2.128 178.201 176.000 0.121 0.000 0.975 111 Q CA 0.998 56.851 55.803 0.083 0.000 0.836 111 Q CB -0.243 28.518 28.738 0.037 0.000 0.896 111 Q HN 0.411 nan 8.270 nan 0.000 0.428 112 L N -0.093 121.223 121.223 0.155 0.000 2.012 112 L HA -0.224 4.249 4.340 0.221 0.000 0.210 112 L C 0.401 177.407 176.870 0.225 0.000 1.073 112 L CA 1.443 56.392 54.840 0.183 0.000 0.748 112 L CB -0.398 41.810 42.059 0.248 0.000 0.891 112 L HN 0.578 nan 8.230 nan 0.000 0.431 113 H N -0.398 118.723 119.070 0.085 0.000 2.604 113 H HA -0.187 4.501 4.556 0.220 0.000 0.324 113 H C 0.014 175.385 175.328 0.072 0.000 1.068 113 H CA -0.277 55.810 56.048 0.065 0.000 1.091 113 H CB -0.699 29.091 29.762 0.047 0.000 1.611 113 H HN 0.094 nan 8.280 nan 0.000 0.387 114 I N 3.724 124.427 120.570 0.221 0.000 2.452 114 I HA 0.141 4.444 4.170 0.221 0.000 0.287 114 I C 0.894 177.112 176.117 0.169 0.000 1.079 114 I CA 1.174 62.591 61.300 0.195 0.000 1.387 114 I CB 0.282 38.379 38.000 0.162 0.000 1.404 114 I HN 0.675 nan 8.210 nan 0.000 0.522 115 T N 5.344 119.995 114.554 0.163 0.000 2.742 115 T HA 0.544 5.027 4.350 0.221 0.000 0.282 115 T C -2.371 172.389 174.700 0.100 0.000 1.025 115 T CA -1.308 60.861 62.100 0.114 0.000 1.020 115 T CB 1.454 70.384 68.868 0.103 0.000 1.317 115 T HN 0.258 nan 8.240 nan 0.000 0.538 116 P HA 0.192 nan 4.420 nan 0.000 0.239 116 P C 1.218 178.565 177.300 0.078 0.000 1.184 116 P CA 0.475 63.608 63.100 0.054 0.000 0.760 116 P CB -0.343 31.367 31.700 0.017 0.000 0.884 117 G N -1.352 107.494 108.800 0.077 0.000 2.796 117 G HA2 -0.031 4.061 3.960 0.221 0.000 0.210 117 G HA3 -0.031 4.061 3.960 0.221 0.000 0.210 117 G C 0.386 175.337 174.900 0.084 0.000 1.146 117 G CA 0.100 45.240 45.100 0.067 0.000 0.779 117 G HN 0.161 nan 8.290 nan 0.000 0.535 118 T N 2.120 116.746 114.554 0.121 0.000 2.908 118 T HA 0.448 4.930 4.350 0.221 0.000 0.301 118 T C 0.665 175.418 174.700 0.087 0.000 1.019 118 T CA 0.216 62.376 62.100 0.101 0.000 1.152 118 T CB 1.375 70.346 68.868 0.171 0.000 0.966 118 T HN 0.362 nan 8.240 nan 0.000 0.540 119 A N 2.630 125.420 122.820 -0.049 0.000 2.257 119 A HA 0.455 4.908 4.320 0.221 0.000 0.289 119 A C 0.992 178.280 177.584 -0.494 0.000 1.095 119 A CA -0.690 51.281 52.037 -0.109 0.000 0.836 119 A CB 0.040 19.006 19.000 -0.055 0.000 1.111 119 A HN 0.948 nan 8.150 nan 0.000 0.497 120 Y N -0.235 119.664 120.300 -0.670 0.000 2.224 120 Y HA -0.214 4.468 4.550 0.220 0.000 0.289 120 Y C 2.229 177.897 175.900 -0.386 0.000 1.146 120 Y CA 2.620 60.129 58.100 -0.987 0.000 1.182 120 Y CB -0.306 37.817 38.460 -0.562 0.000 0.983 120 Y HN 0.745 nan 8.280 nan 0.000 0.524 121 Q N 0.112 119.719 119.800 -0.323 0.000 2.181 121 Q HA -0.162 4.310 4.340 0.221 0.000 0.205 121 Q C 2.389 178.234 176.000 -0.259 0.000 0.980 121 Q CA 2.201 57.838 55.803 -0.276 0.000 0.862 121 Q CB -0.276 28.408 28.738 -0.091 0.000 0.905 121 Q HN 0.504 nan 8.270 nan 0.000 0.429 122 S N -0.292 115.273 115.700 -0.224 0.000 2.387 122 S HA -0.094 4.508 4.470 0.221 0.000 0.226 122 S C 1.503 176.026 174.600 -0.128 0.000 1.026 122 S CA 0.806 58.920 58.200 -0.144 0.000 0.972 122 S CB -0.402 62.746 63.200 -0.087 0.000 0.814 122 S HN 0.475 nan 8.310 nan 0.000 0.477 123 F N 2.691 122.420 119.950 -0.368 0.000 2.095 123 F HA -0.142 4.515 4.527 0.217 0.000 0.298 123 F C 2.402 178.073 175.800 -0.213 0.000 1.104 123 F CA 1.915 59.772 58.000 -0.238 0.000 1.232 123 F CB -0.399 38.392 39.000 -0.347 0.000 0.987 123 F HN 0.224 nan 8.300 nan 0.000 0.475 124 E N -0.083 119.942 120.200 -0.292 0.000 2.058 124 E HA -0.337 4.146 4.350 0.221 0.000 0.194 124 E C 2.331 178.823 176.600 -0.180 0.000 0.997 124 E CA 1.644 57.907 56.400 -0.228 0.000 0.801 124 E CB -0.428 29.050 29.700 -0.371 0.000 0.746 124 E HN 0.659 nan 8.360 nan 0.000 0.450 125 Q N -0.089 119.602 119.800 -0.182 0.000 2.061 125 Q HA -0.168 4.305 4.340 0.221 0.000 0.204 125 Q C 2.249 178.148 176.000 -0.168 0.000 0.984 125 Q CA 1.996 57.717 55.803 -0.136 0.000 0.846 125 Q CB 0.119 28.792 28.738 -0.109 0.000 0.902 125 Q HN 0.253 nan 8.270 nan 0.000 0.421 126 V N -0.454 119.333 119.914 -0.212 0.000 2.548 126 V HA -0.188 4.064 4.120 0.221 0.000 0.249 126 V C 2.139 177.985 176.094 -0.412 0.000 1.055 126 V CA 1.157 63.303 62.300 -0.257 0.000 1.065 126 V CB -0.178 31.540 31.823 -0.174 0.000 0.681 126 V HN 0.224 nan 8.190 nan 0.000 0.462 127 V N 0.653 120.262 119.914 -0.509 0.000 2.379 127 V HA -0.240 4.012 4.120 0.221 0.000 0.245 127 V C 2.098 178.037 176.094 -0.259 0.000 1.044 127 V CA 2.152 64.109 62.300 -0.571 0.000 1.036 127 V CB -1.015 30.251 31.823 -0.928 0.000 0.664 127 V HN 0.641 nan 8.190 nan 0.000 0.453 128 N N 0.097 118.728 118.700 -0.114 0.000 2.182 128 N HA -0.251 4.622 4.740 0.221 0.000 0.192 128 N C 1.612 177.096 175.510 -0.043 0.000 1.007 128 N CA 1.455 54.505 53.050 -0.001 0.000 0.873 128 N CB -0.108 38.346 38.487 -0.055 0.000 0.998 128 N HN 0.522 nan 8.380 nan 0.000 0.436 129 E N 0.502 120.613 120.200 -0.149 0.000 2.216 129 E HA -0.063 4.419 4.350 0.221 0.000 0.192 129 E C 1.857 178.325 176.600 -0.220 0.000 0.988 129 E CA 0.322 56.626 56.400 -0.161 0.000 0.834 129 E CB -0.141 29.459 29.700 -0.166 0.000 0.772 129 E HN 0.284 nan 8.360 nan 0.000 0.479 130 L N -0.192 120.821 121.223 -0.349 0.000 2.191 130 L HA -0.084 4.389 4.340 0.221 0.000 0.212 130 L C 1.348 177.838 176.870 -0.634 0.000 1.103 130 L CA 1.366 55.887 54.840 -0.531 0.000 0.769 130 L CB -0.480 41.115 42.059 -0.775 0.000 0.908 130 L HN 0.016 nan 8.230 nan 0.000 0.438 131 F N -1.479 118.360 119.950 -0.185 0.000 2.639 131 F HA 0.159 4.819 4.527 0.221 0.000 0.300 131 F C 1.986 177.700 175.800 -0.143 0.000 1.109 131 F CA -0.309 57.587 58.000 -0.175 0.000 1.335 131 F CB -0.379 38.503 39.000 -0.197 0.000 1.014 131 F HN -0.009 nan 8.300 nan 0.000 0.537 132 R N 1.256 121.738 120.500 -0.030 0.000 2.113 132 R HA -0.218 4.255 4.340 0.221 0.000 0.244 132 R C 1.037 177.323 176.300 -0.022 0.000 1.142 132 R CA 2.300 58.381 56.100 -0.032 0.000 0.953 132 R CB -1.063 29.203 30.300 -0.057 0.000 0.860 132 R HN 0.118 nan 8.270 nan 0.000 0.438 133 D N 0.030 120.413 120.400 -0.029 0.000 2.349 133 D HA 0.212 4.985 4.640 0.221 0.000 0.224 133 D C 0.404 176.693 176.300 -0.017 0.000 1.029 133 D CA 1.291 55.278 54.000 -0.021 0.000 0.879 133 D CB 0.331 41.118 40.800 -0.022 0.000 0.906 133 D HN 0.547 nan 8.370 nan 0.000 0.528 134 G N -0.543 108.249 108.800 -0.014 0.000 2.479 134 G HA2 -0.120 3.972 3.960 0.221 0.000 0.686 134 G HA3 -0.120 3.972 3.960 0.221 0.000 0.686 134 G C -0.804 174.039 174.900 -0.095 0.000 1.295 134 G CA -0.774 44.294 45.100 -0.053 0.000 0.922 134 G HN 0.023 nan 8.290 nan 0.000 0.582 135 V N 2.359 122.076 119.914 -0.328 0.000 2.567 135 V HA 0.733 4.986 4.120 0.221 0.000 0.289 135 V C 0.476 176.074 176.094 -0.826 0.000 1.049 135 V CA 0.008 61.886 62.300 -0.704 0.000 0.969 135 V CB 1.194 32.130 31.823 -1.479 0.000 0.995 135 V HN 1.154 nan 8.190 nan 0.000 0.471 136 N N 1.708 119.988 118.700 -0.700 0.000 2.927 136 N HA 0.183 5.056 4.740 0.221 0.000 0.248 136 N C -0.101 175.248 175.510 -0.268 0.000 1.443 136 N CA -0.869 51.929 53.050 -0.420 0.000 0.870 136 N CB 1.238 39.722 38.487 -0.005 0.000 1.444 136 N HN 0.466 nan 8.380 nan 0.000 0.519 137 W N 0.407 121.832 121.300 0.209 0.000 2.363 137 W HA 0.072 4.847 4.660 0.191 0.000 0.296 137 W C 2.384 179.063 176.519 0.266 0.000 1.212 137 W CA 1.337 58.862 57.345 0.300 0.000 1.260 137 W CB -0.427 29.379 29.460 0.576 0.000 1.131 137 W HN 0.851 nan 8.180 nan 0.000 0.530 138 G N 0.216 109.337 108.800 0.534 0.000 2.450 138 G HA2 -0.225 3.868 3.960 0.221 0.000 0.220 138 G HA3 -0.225 3.868 3.960 0.221 0.000 0.220 138 G C 1.604 176.653 174.900 0.249 0.000 1.130 138 G CA 1.242 46.609 45.100 0.445 0.000 0.760 138 G HN 0.321 nan 8.290 nan 0.000 0.557 139 A N 0.290 123.176 122.820 0.109 0.000 2.016 139 A HA 0.236 4.688 4.320 0.221 0.000 0.217 139 A C 2.318 179.887 177.584 -0.024 0.000 1.162 139 A CA 0.721 52.696 52.037 -0.103 0.000 0.662 139 A CB -0.200 18.643 19.000 -0.261 0.000 0.812 139 A HN 0.367 nan 8.150 nan 0.000 0.450 140 I N -0.550 120.136 120.570 0.195 0.000 2.252 140 I HA -0.191 4.112 4.170 0.221 0.000 0.245 140 I C 2.258 178.625 176.117 0.416 0.000 1.102 140 I CA 0.907 62.427 61.300 0.367 0.000 1.385 140 I CB -0.136 38.036 38.000 0.288 0.000 1.064 140 I HN 0.141 nan 8.210 nan 0.000 0.414 141 V N 0.875 120.935 119.914 0.242 0.000 2.407 141 V HA -0.277 3.975 4.120 0.221 0.000 0.248 141 V C 2.650 178.684 176.094 -0.099 0.000 1.055 141 V CA 1.915 64.281 62.300 0.111 0.000 1.049 141 V CB -0.925 31.003 31.823 0.175 0.000 0.662 141 V HN 0.486 nan 8.190 nan 0.000 0.455 142 A N -0.164 122.523 122.820 -0.221 0.000 1.873 142 A HA -0.224 4.228 4.320 0.221 0.000 0.215 142 A C 2.100 179.542 177.584 -0.236 0.000 1.186 142 A CA 1.892 53.616 52.037 -0.522 0.000 0.616 142 A CB -0.754 18.089 19.000 -0.261 0.000 0.823 142 A HN 0.528 nan 8.150 nan 0.000 0.442 143 F N -0.072 119.704 119.950 -0.291 0.000 2.043 143 F HA -0.285 4.371 4.527 0.214 0.000 0.297 143 F C 1.931 177.639 175.800 -0.154 0.000 1.118 143 F CA 2.246 60.118 58.000 -0.213 0.000 1.202 143 F CB -0.650 38.323 39.000 -0.044 0.000 0.965 143 F HN 0.210 nan 8.300 nan 0.000 0.482 144 F N 0.044 119.786 119.950 -0.346 0.000 2.126 144 F HA -0.199 4.455 4.527 0.212 0.000 0.299 144 F C 2.964 178.560 175.800 -0.339 0.000 1.096 144 F CA 1.837 59.467 58.000 -0.617 0.000 1.255 144 F CB -1.151 37.242 39.000 -1.013 0.000 0.997 144 F HN 0.022 nan 8.300 nan 0.000 0.479 145 S N -0.646 115.048 115.700 -0.009 0.000 2.383 145 S HA -0.200 4.402 4.470 0.221 0.000 0.227 145 S C 1.962 176.653 174.600 0.152 0.000 1.026 145 S CA 0.896 59.267 58.200 0.285 0.000 0.981 145 S CB -0.566 62.719 63.200 0.143 0.000 0.818 145 S HN 0.353 nan 8.310 nan 0.000 0.472 146 F N 2.280 121.919 119.950 -0.519 0.000 2.102 146 F HA 0.038 4.696 4.527 0.218 0.000 0.298 146 F C 2.209 177.800 175.800 -0.348 0.000 1.105 146 F CA 1.420 58.882 58.000 -0.897 0.000 1.239 146 F CB -1.133 37.169 39.000 -1.165 0.000 0.991 146 F HN 0.220 nan 8.300 nan 0.000 0.474 147 G N -0.358 108.228 108.800 -0.357 0.000 2.446 147 G HA2 -0.230 3.863 3.960 0.221 0.000 0.217 147 G HA3 -0.230 3.863 3.960 0.221 0.000 0.217 147 G C 1.981 176.806 174.900 -0.125 0.000 1.168 147 G CA 0.773 45.708 45.100 -0.276 0.000 0.771 147 G HN 0.637 nan 8.290 nan 0.000 0.551 148 G N 1.126 109.975 108.800 0.081 0.000 2.446 148 G HA2 -0.002 4.090 3.960 0.221 0.000 0.217 148 G HA3 -0.002 4.090 3.960 0.221 0.000 0.217 148 G C 2.070 177.002 174.900 0.053 0.000 1.168 148 G CA 1.678 46.868 45.100 0.150 0.000 0.771 148 G HN 0.697 nan 8.290 nan 0.000 0.551 149 A N 0.043 122.900 122.820 0.062 0.000 1.930 149 A HA 0.115 4.568 4.320 0.221 0.000 0.217 149 A C 2.354 179.906 177.584 -0.054 0.000 1.175 149 A CA 1.416 53.498 52.037 0.075 0.000 0.627 149 A CB -0.377 18.769 19.000 0.243 0.000 0.815 149 A HN 0.315 nan 8.150 nan 0.000 0.443 150 L N -0.336 120.747 121.223 -0.233 0.000 2.012 150 L HA -0.193 4.280 4.340 0.221 0.000 0.210 150 L C 2.671 179.443 176.870 -0.163 0.000 1.073 150 L CA 1.715 56.400 54.840 -0.258 0.000 0.748 150 L CB -0.995 40.811 42.059 -0.421 0.000 0.891 150 L HN 0.523 nan 8.230 nan 0.000 0.431 151 C N -2.056 117.155 119.300 -0.148 0.000 2.432 151 C HA -0.142 4.450 4.460 0.221 0.000 0.277 151 C C 2.763 177.669 174.990 -0.140 0.000 1.249 151 C CA 0.796 59.725 59.018 -0.148 0.000 1.725 151 C CB -0.760 26.917 27.740 -0.104 0.000 2.028 151 C HN 0.405 nan 8.230 nan 0.000 0.477 152 V N 0.712 120.584 119.914 -0.070 0.000 2.343 152 V HA -0.236 4.017 4.120 0.221 0.000 0.247 152 V C 2.496 178.534 176.094 -0.094 0.000 1.051 152 V CA 2.238 64.515 62.300 -0.038 0.000 1.036 152 V CB -0.742 31.128 31.823 0.078 0.000 0.654 152 V HN 0.628 nan 8.190 nan 0.000 0.451 153 E N 0.240 120.403 120.200 -0.063 0.000 2.077 153 E HA -0.194 4.288 4.350 0.221 0.000 0.193 153 E C 2.317 178.854 176.600 -0.105 0.000 0.989 153 E CA 1.633 58.000 56.400 -0.056 0.000 0.800 153 E CB -0.043 29.642 29.700 -0.026 0.000 0.746 153 E HN 0.648 nan 8.360 nan 0.000 0.452 154 S N 0.258 115.877 115.700 -0.136 0.000 2.356 154 S HA -0.141 4.461 4.470 0.221 0.000 0.223 154 S C 2.105 176.575 174.600 -0.215 0.000 1.032 154 S CA 1.285 59.394 58.200 -0.153 0.000 1.005 154 S CB -0.257 62.842 63.200 -0.169 0.000 0.867 154 S HN 0.150 nan 8.310 nan 0.000 0.449 155 V N 2.472 122.190 119.914 -0.327 0.000 2.427 155 V HA -0.159 4.094 4.120 0.221 0.000 0.248 155 V C 2.233 178.040 176.094 -0.479 0.000 1.051 155 V CA 1.584 63.592 62.300 -0.486 0.000 1.048 155 V CB -0.685 30.663 31.823 -0.793 0.000 0.666 155 V HN 0.381 nan 8.190 nan 0.000 0.456 156 D N 0.581 120.749 120.400 -0.387 0.000 2.123 156 D HA -0.155 4.617 4.640 0.221 0.000 0.196 156 D C 1.885 178.134 176.300 -0.085 0.000 0.992 156 D CA 1.284 55.199 54.000 -0.142 0.000 0.833 156 D CB -0.075 40.708 40.800 -0.028 0.000 0.954 156 D HN 0.448 nan 8.370 nan 0.000 0.455 157 K N 0.637 120.981 120.400 -0.093 0.000 2.469 157 K HA 0.089 4.542 4.320 0.221 0.000 0.201 157 K C -0.370 176.189 176.600 -0.068 0.000 1.028 157 K CA -0.066 56.186 56.287 -0.059 0.000 1.170 157 K CB 0.496 32.969 32.500 -0.044 0.000 0.874 157 K HN 0.048 nan 8.250 nan 0.000 0.507 158 E N 0.529 120.668 120.200 -0.102 0.000 2.257 158 E HA -0.193 4.289 4.350 0.221 0.000 0.217 158 E C -0.652 175.891 176.600 -0.095 0.000 1.248 158 E CA 0.467 56.809 56.400 -0.097 0.000 0.691 158 E CB -1.056 28.609 29.700 -0.057 0.000 1.185 158 E HN 0.332 nan 8.360 nan 0.000 0.377 159 M N 0.666 120.192 119.600 -0.124 0.000 3.200 159 M HA 0.061 4.674 4.480 0.221 0.000 0.335 159 M C 1.160 177.362 176.300 -0.163 0.000 1.446 159 M CA -0.511 54.719 55.300 -0.116 0.000 0.691 159 M CB 0.906 33.453 32.600 -0.088 0.000 1.409 159 M HN 0.071 nan 8.290 nan 0.000 0.488 160 Q N 0.214 119.907 119.800 -0.179 0.000 2.242 160 Q HA -0.150 4.323 4.340 0.221 0.000 0.211 160 Q C 1.765 177.615 176.000 -0.250 0.000 0.992 160 Q CA 2.143 57.811 55.803 -0.225 0.000 0.889 160 Q CB -1.432 27.189 28.738 -0.195 0.000 0.913 160 Q HN 0.683 nan 8.270 nan 0.000 0.422 161 V N -2.038 117.757 119.914 -0.198 0.000 2.867 161 V HA -0.130 4.122 4.120 0.221 0.000 0.260 161 V C 2.167 178.110 176.094 -0.252 0.000 1.099 161 V CA 1.200 63.380 62.300 -0.199 0.000 1.122 161 V CB -0.836 30.906 31.823 -0.135 0.000 0.708 161 V HN 0.220 nan 8.190 nan 0.000 0.490 162 L N -0.641 120.422 121.223 -0.266 0.000 2.270 162 L HA 0.008 4.480 4.340 0.221 0.000 0.210 162 L C 2.608 179.219 176.870 -0.432 0.000 1.104 162 L CA 0.675 55.322 54.840 -0.322 0.000 0.804 162 L CB -0.251 41.669 42.059 -0.231 0.000 0.937 162 L HN 0.235 nan 8.230 nan 0.000 0.450 163 V N 0.235 119.888 119.914 -0.435 0.000 2.231 163 V HA -0.350 3.902 4.120 0.221 0.000 0.248 163 V C 2.627 178.370 176.094 -0.584 0.000 1.054 163 V CA 2.440 64.419 62.300 -0.536 0.000 1.015 163 V CB -0.748 30.662 31.823 -0.689 0.000 0.638 163 V HN 0.646 nan 8.190 nan 0.000 0.444 164 S N -0.544 114.813 115.700 -0.571 0.000 2.428 164 S HA -0.156 4.446 4.470 0.221 0.000 0.230 164 S C 1.994 176.366 174.600 -0.380 0.000 1.014 164 S CA 1.045 59.022 58.200 -0.372 0.000 0.957 164 S CB -0.405 62.662 63.200 -0.221 0.000 0.784 164 S HN 0.520 nan 8.310 nan 0.000 0.499 165 R N 0.952 121.119 120.500 -0.556 0.000 2.070 165 R HA 0.077 4.549 4.340 0.221 0.000 0.232 165 R C 2.288 177.760 176.300 -1.379 0.000 1.138 165 R CA 1.874 57.417 56.100 -0.928 0.000 0.936 165 R CB -0.638 29.061 30.300 -1.002 0.000 0.839 165 R HN 0.430 nan 8.270 nan 0.000 0.429 166 I N 0.571 120.458 120.570 -1.138 0.000 2.151 166 I HA -0.347 3.956 4.170 0.221 0.000 0.243 166 I C 2.606 178.437 176.117 -0.476 0.000 1.080 166 I CA 1.544 62.346 61.300 -0.831 0.000 1.339 166 I CB -0.478 37.248 38.000 -0.457 0.000 1.039 166 I HN 0.269 nan 8.210 nan 0.000 0.409 167 A N -0.210 122.440 122.820 -0.284 0.000 1.883 167 A HA -0.289 4.163 4.320 0.221 0.000 0.217 167 A C 2.505 180.059 177.584 -0.049 0.000 1.186 167 A CA 2.460 54.472 52.037 -0.042 0.000 0.624 167 A CB -0.958 18.167 19.000 0.209 0.000 0.822 167 A HN 0.442 nan 8.150 nan 0.000 0.444 168 S N -1.528 114.078 115.700 -0.156 0.000 2.368 168 S HA -0.167 4.436 4.470 0.221 0.000 0.225 168 S C 1.801 176.424 174.600 0.038 0.000 1.030 168 S CA 1.499 59.649 58.200 -0.082 0.000 0.999 168 S CB -0.496 62.611 63.200 -0.154 0.000 0.844 168 S HN 0.682 nan 8.310 nan 0.000 0.459 169 W N 1.372 122.586 121.300 -0.143 0.000 2.363 169 W HA 0.082 4.873 4.660 0.217 0.000 0.296 169 W C 2.361 178.959 176.519 0.131 0.000 1.212 169 W CA 0.293 57.581 57.345 -0.094 0.000 1.260 169 W CB -1.298 27.868 29.460 -0.491 0.000 1.131 169 W HN 0.413 nan 8.180 nan 0.000 0.530 170 M N -0.009 119.734 119.600 0.240 0.000 2.132 170 M HA -0.101 4.512 4.480 0.221 0.000 0.263 170 M C 2.404 178.978 176.300 0.456 0.000 1.065 170 M CA 1.983 57.547 55.300 0.439 0.000 1.122 170 M CB -0.784 31.861 32.600 0.075 0.000 1.365 170 M HN -0.081 nan 8.290 nan 0.000 0.411 171 A N -0.063 122.916 122.820 0.264 0.000 1.902 171 A HA -0.143 4.310 4.320 0.221 0.000 0.217 171 A C 2.196 179.909 177.584 0.215 0.000 1.181 171 A CA 2.211 54.378 52.037 0.216 0.000 0.623 171 A CB -1.125 17.953 19.000 0.129 0.000 0.818 171 A HN 0.448 nan 8.150 nan 0.000 0.443 172 T N -1.784 112.888 114.554 0.197 0.000 2.737 172 T HA -0.139 4.344 4.350 0.221 0.000 0.265 172 T C 1.817 176.669 174.700 0.253 0.000 1.038 172 T CA 1.618 63.778 62.100 0.100 0.000 1.144 172 T CB -0.409 68.348 68.868 -0.184 0.000 0.866 172 T HN 0.535 nan 8.240 nan 0.000 0.434 173 Y N 1.227 121.780 120.300 0.422 0.000 2.145 173 Y HA -0.074 4.606 4.550 0.216 0.000 0.286 173 Y C 2.132 178.150 175.900 0.197 0.000 1.145 173 Y CA 0.803 59.201 58.100 0.497 0.000 1.148 173 Y CB -0.484 38.377 38.460 0.669 0.000 0.981 173 Y HN 0.026 nan 8.280 nan 0.000 0.507 174 L N 0.869 122.316 121.223 0.374 0.000 1.989 174 L HA -0.285 4.188 4.340 0.221 0.000 0.211 174 L C 1.748 178.686 176.870 0.113 0.000 1.071 174 L CA 2.340 57.300 54.840 0.201 0.000 0.749 174 L CB -1.300 40.953 42.059 0.324 0.000 0.890 174 L HN 0.337 nan 8.230 nan 0.000 0.431 175 N N -1.041 117.729 118.700 0.117 0.000 2.142 175 N HA -0.171 4.701 4.740 0.221 0.000 0.186 175 N C 1.341 176.820 175.510 -0.052 0.000 1.023 175 N CA 1.278 54.356 53.050 0.047 0.000 0.852 175 N CB -0.128 38.391 38.487 0.054 0.000 0.998 175 N HN 0.343 nan 8.380 nan 0.000 0.424 176 D N -0.378 119.948 120.400 -0.124 0.000 2.117 176 D HA -0.077 4.696 4.640 0.221 0.000 0.198 176 D C 1.596 177.631 176.300 -0.442 0.000 0.982 176 D CA 1.205 55.012 54.000 -0.321 0.000 0.828 176 D CB -0.042 40.463 40.800 -0.491 0.000 0.967 176 D HN 0.440 nan 8.370 nan 0.000 0.464 177 H N -1.227 117.643 119.070 -0.334 0.000 2.594 177 H HA 0.279 4.966 4.556 0.219 0.000 0.274 177 H C 2.005 177.116 175.328 -0.362 0.000 0.982 177 H CA 0.208 55.976 56.048 -0.467 0.000 1.228 177 H CB 0.907 30.075 29.762 -0.990 0.000 1.447 177 H HN 0.066 nan 8.280 nan 0.000 0.485 178 L N 0.157 121.282 121.223 -0.163 0.000 2.388 178 L HA 0.084 4.556 4.340 0.221 0.000 0.209 178 L C 2.391 179.246 176.870 -0.026 0.000 1.061 178 L CA 0.319 55.053 54.840 -0.177 0.000 0.834 178 L CB 0.047 41.961 42.059 -0.242 0.000 1.029 178 L HN 0.118 nan 8.230 nan 0.000 0.473 179 E N 1.005 121.219 120.200 0.024 0.000 2.130 179 E HA -0.224 4.259 4.350 0.221 0.000 0.196 179 E C -0.693 175.917 176.600 0.016 0.000 0.998 179 E CA 1.438 57.877 56.400 0.064 0.000 0.806 179 E CB -0.447 29.316 29.700 0.106 0.000 0.738 179 E HN 0.315 nan 8.360 nan 0.000 0.459 180 P HA -0.149 nan 4.420 nan 0.000 0.217 180 P C 0.629 177.918 177.300 -0.017 0.000 1.150 180 P CA 1.021 64.109 63.100 -0.020 0.000 0.832 180 P CB -0.250 31.430 31.700 -0.033 0.000 0.787 181 W N 0.266 121.452 121.300 -0.190 0.000 2.379 181 W HA -0.114 4.675 4.660 0.216 0.000 0.307 181 W C 1.961 178.313 176.519 -0.277 0.000 1.200 181 W CA 1.190 58.394 57.345 -0.235 0.000 1.297 181 W CB -0.759 28.524 29.460 -0.296 0.000 1.140 181 W HN -0.225 nan 8.180 nan 0.000 0.507 182 I N 0.508 121.034 120.570 -0.075 0.000 2.076 182 I HA -0.376 3.927 4.170 0.221 0.000 0.237 182 I C 2.391 178.341 176.117 -0.279 0.000 1.059 182 I CA 1.607 62.727 61.300 -0.299 0.000 1.317 182 I CB -0.909 36.938 38.000 -0.255 0.000 1.037 182 I HN -0.057 nan 8.210 nan 0.000 0.398 183 Q N 0.453 120.169 119.800 -0.139 0.000 2.515 183 Q HA -0.158 4.315 4.340 0.221 0.000 0.215 183 Q C 1.447 177.362 176.000 -0.141 0.000 0.983 183 Q CA 1.098 56.848 55.803 -0.089 0.000 0.905 183 Q CB -0.174 28.551 28.738 -0.023 0.000 0.961 183 Q HN 0.444 nan 8.270 nan 0.000 0.503 184 E N -1.195 118.854 120.200 -0.252 0.000 2.498 184 E HA 0.145 4.628 4.350 0.221 0.000 0.203 184 E C 0.047 176.403 176.600 -0.406 0.000 1.013 184 E CA 0.060 56.296 56.400 -0.273 0.000 0.927 184 E CB 0.421 29.973 29.700 -0.245 0.000 1.012 184 E HN 0.357 nan 8.360 nan 0.000 0.482 185 N N 0.192 118.551 118.700 -0.568 0.000 2.351 185 N HA 0.148 5.021 4.740 0.221 0.000 0.254 185 N C 0.431 175.813 175.510 -0.213 0.000 1.241 185 N CA 0.398 53.083 53.050 -0.608 0.000 0.883 185 N CB 1.854 39.468 38.487 -1.454 0.000 1.202 185 N HN 0.151 nan 8.380 nan 0.000 0.512 186 G N 0.665 109.404 108.800 -0.102 0.000 2.134 186 G HA2 -0.124 3.968 3.960 0.221 0.000 0.209 186 G HA3 -0.124 3.968 3.960 0.221 0.000 0.209 186 G C 0.493 175.452 174.900 0.098 0.000 0.993 186 G CA 0.126 45.242 45.100 0.026 0.000 0.669 186 G HN 0.697 nan 8.290 nan 0.000 0.519 187 G N -1.803 107.051 108.800 0.090 0.000 2.877 187 G HA2 -0.133 3.959 3.960 0.221 0.000 0.279 187 G HA3 -0.133 3.959 3.960 0.221 0.000 0.279 187 G C 0.734 175.755 174.900 0.202 0.000 1.431 187 G CA 0.484 45.660 45.100 0.127 0.000 0.883 187 G HN 1.056 nan 8.290 nan 0.000 0.547 188 W N -0.307 121.152 121.300 0.265 0.000 2.468 188 W HA 0.033 4.732 4.660 0.064 0.000 0.262 188 W C 2.260 178.828 176.519 0.081 0.000 1.241 188 W CA 0.921 58.365 57.345 0.164 0.000 1.232 188 W CB -0.078 29.461 29.460 0.132 0.000 1.124 188 W HN 0.604 nan 8.180 nan 0.000 0.597 189 D N -0.382 120.162 120.400 0.240 0.000 2.116 189 D HA -0.178 4.594 4.640 0.221 0.000 0.193 189 D C 2.056 178.391 176.300 0.059 0.000 0.998 189 D CA 2.227 56.306 54.000 0.131 0.000 0.836 189 D CB -0.880 39.979 40.800 0.099 0.000 0.951 189 D HN 0.073 nan 8.370 nan 0.000 0.449 190 T N 0.339 114.921 114.554 0.045 0.000 2.777 190 T HA -0.130 4.353 4.350 0.221 0.000 0.266 190 T C 1.709 176.266 174.700 -0.240 0.000 1.040 190 T CA 0.608 62.697 62.100 -0.019 0.000 1.141 190 T CB -0.464 68.473 68.868 0.115 0.000 0.868 190 T HN 0.129 nan 8.240 nan 0.000 0.444 191 F N 2.179 121.722 119.950 -0.679 0.000 2.126 191 F HA -0.155 4.498 4.527 0.211 0.000 0.299 191 F C 2.170 177.804 175.800 -0.276 0.000 1.096 191 F CA 0.890 58.315 58.000 -0.959 0.000 1.255 191 F CB -0.638 37.607 39.000 -1.259 0.000 0.997 191 F HN -0.082 nan 8.300 nan 0.000 0.479 192 V N 0.452 120.261 119.914 -0.176 0.000 2.343 192 V HA -0.307 3.945 4.120 0.221 0.000 0.247 192 V C 2.213 178.208 176.094 -0.166 0.000 1.051 192 V CA 2.153 64.361 62.300 -0.154 0.000 1.036 192 V CB -0.809 31.020 31.823 0.010 0.000 0.654 192 V HN 0.280 nan 8.190 nan 0.000 0.451 193 D N 0.096 120.424 120.400 -0.119 0.000 2.126 193 D HA -0.189 4.584 4.640 0.221 0.000 0.190 193 D C 2.069 178.294 176.300 -0.125 0.000 1.001 193 D CA 1.620 55.566 54.000 -0.090 0.000 0.841 193 D CB -0.220 40.549 40.800 -0.053 0.000 0.949 193 D HN 0.347 nan 8.370 nan 0.000 0.446 194 L N -1.387 119.727 121.223 -0.181 0.000 2.131 194 L HA -0.127 4.346 4.340 0.221 0.000 0.206 194 L C 1.763 178.470 176.870 -0.273 0.000 1.087 194 L CA 0.848 55.580 54.840 -0.181 0.000 0.767 194 L CB -0.022 41.970 42.059 -0.111 0.000 0.917 194 L HN 0.089 nan 8.230 nan 0.000 0.441 195 Y N -1.286 118.710 120.300 -0.506 0.000 2.467 195 Y HA 0.301 4.986 4.550 0.224 0.000 0.259 195 Y C 1.628 177.358 175.900 -0.283 0.000 1.084 195 Y CA -0.255 57.592 58.100 -0.423 0.000 1.275 195 Y CB -0.160 37.869 38.460 -0.719 0.000 1.208 195 Y HN -0.023 nan 8.280 nan 0.000 0.511 196 G N 0.000 108.722 108.800 -0.130 0.000 5.446 196 G HA2 0.000 4.092 3.960 0.221 0.000 0.244 196 G HA3 0.000 4.092 3.960 0.221 0.000 0.244 196 G CA 0.000 45.063 45.100 -0.062 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925