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 2aag_1_F DATA FIRST_RESID 1 DATA SEQUENCE PLLKFDLFYG RTDAQIKSLL DAAHGAMVDA FGVPANDRYQ TVSQHRPGEM DATA SEQUENCE VLEDTGLGYG RSSAVVLLTV ISRPRSEEQK VCFYKLLTGA LERDCGISPD DATA SEQUENCE DVIVALVENS DADWSFGRGR AEFLTGDLV 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.518 177.300 0.363 0.000 1.155 1 P CA 0.000 63.188 63.100 0.146 0.000 0.800 1 P CB 0.000 31.826 31.700 0.211 0.000 0.726 2 L N 0.734 122.236 121.223 0.465 0.000 2.356 2 L HA 0.678 5.018 4.340 -0.000 0.000 0.277 2 L C -1.789 175.257 176.870 0.294 0.000 0.996 2 L CA -0.622 54.481 54.840 0.438 0.000 0.822 2 L CB 1.304 43.634 42.059 0.452 0.000 1.256 2 L HN 0.279 nan 8.230 nan 0.000 0.413 3 L N 5.480 126.864 121.223 0.269 0.000 2.280 3 L HA 0.537 4.877 4.340 -0.000 0.000 0.287 3 L C -0.261 176.673 176.870 0.107 0.000 1.023 3 L CA -0.005 54.914 54.840 0.133 0.000 0.819 3 L CB 1.315 43.483 42.059 0.182 0.000 1.212 3 L HN 0.540 nan 8.230 nan 0.000 0.420 4 K N 4.254 124.637 120.400 -0.029 0.000 2.307 4 K HA 0.545 4.865 4.320 -0.000 0.000 0.263 4 K C -1.289 175.262 176.600 -0.081 0.000 0.973 4 K CA -0.500 55.825 56.287 0.063 0.000 0.846 4 K CB 1.482 34.022 32.500 0.067 0.000 1.100 4 K HN 0.140 nan 8.250 nan 0.000 0.438 5 F N 1.538 121.528 119.950 0.065 0.000 2.408 5 F HA 0.261 4.788 4.527 0.000 0.000 0.344 5 F C 0.431 176.248 175.800 0.028 0.000 1.112 5 F CA -0.695 57.331 58.000 0.043 0.000 1.096 5 F CB 1.071 40.092 39.000 0.034 0.000 1.129 5 F HN 0.320 nan 8.300 nan 0.000 0.486 6 D N 4.879 125.372 120.400 0.156 0.000 2.408 6 D HA 0.538 5.178 4.640 -0.000 0.000 0.243 6 D C -0.619 175.698 176.300 0.028 0.000 1.075 6 D CA -0.172 53.901 54.000 0.121 0.000 0.832 6 D CB 2.032 42.841 40.800 0.014 0.000 1.162 6 D HN 0.521 nan 8.370 nan 0.000 0.515 7 L N -1.590 119.654 121.223 0.035 0.000 2.359 7 L HA 0.671 5.011 4.340 -0.000 0.000 0.256 7 L C -1.048 175.766 176.870 -0.092 0.000 1.026 7 L CA -1.047 53.762 54.840 -0.051 0.000 0.828 7 L CB 1.426 43.500 42.059 0.025 0.000 1.406 7 L HN -0.032 nan 8.230 nan 0.000 0.413 8 F N 0.073 120.066 119.950 0.072 0.000 2.371 8 F HA 0.467 4.993 4.527 -0.001 0.000 0.329 8 F C 0.214 176.042 175.800 0.047 0.000 1.107 8 F CA 0.004 58.053 58.000 0.083 0.000 1.137 8 F CB 0.464 39.524 39.000 0.100 0.000 1.214 8 F HN 0.299 nan 8.300 nan 0.000 0.536 9 Y N 0.570 121.041 120.300 0.284 0.000 2.683 9 Y HA 0.318 4.869 4.550 0.001 0.000 0.340 9 Y C 1.238 177.215 175.900 0.128 0.000 1.245 9 Y CA 1.353 59.544 58.100 0.151 0.000 1.485 9 Y CB 0.268 38.796 38.460 0.113 0.000 1.328 9 Y HN 0.724 nan 8.280 nan 0.000 0.603 10 G N 1.579 110.543 108.800 0.274 0.000 3.259 10 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.217 10 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.217 10 G C 0.057 175.023 174.900 0.111 0.000 0.993 10 G CA -0.787 44.411 45.100 0.164 0.000 0.836 10 G HN 0.469 nan 8.290 nan 0.000 0.514 11 R N 1.768 122.330 120.500 0.104 0.000 2.459 11 R HA 0.546 4.886 4.340 -0.000 0.000 0.281 11 R C 0.954 177.288 176.300 0.056 0.000 1.050 11 R CA 0.383 56.520 56.100 0.062 0.000 1.055 11 R CB 0.803 31.125 30.300 0.038 0.000 1.045 11 R HN 0.341 nan 8.270 nan 0.000 0.495 12 T N -1.505 113.070 114.554 0.035 0.000 2.813 12 T HA 0.025 4.375 4.350 -0.000 0.000 0.297 12 T C 0.666 175.374 174.700 0.014 0.000 1.036 12 T CA -0.778 61.338 62.100 0.027 0.000 1.044 12 T CB 0.671 69.549 68.868 0.016 0.000 0.993 12 T HN 0.401 nan 8.240 nan 0.000 0.535 13 D N 0.887 121.293 120.400 0.010 0.000 2.182 13 D HA -0.032 4.608 4.640 -0.000 0.000 0.201 13 D C 2.262 178.552 176.300 -0.017 0.000 0.986 13 D CA 1.548 55.545 54.000 -0.005 0.000 0.847 13 D CB -0.657 40.141 40.800 -0.003 0.000 0.942 13 D HN 0.745 nan 8.370 nan 0.000 0.467 14 A N 0.355 123.169 122.820 -0.011 0.000 1.930 14 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 14 A C 2.078 179.650 177.584 -0.021 0.000 1.175 14 A CA 1.272 53.300 52.037 -0.016 0.000 0.627 14 A CB -0.500 18.494 19.000 -0.009 0.000 0.815 14 A HN 0.211 nan 8.150 nan 0.000 0.443 15 Q N -0.642 119.150 119.800 -0.014 0.000 2.167 15 Q HA -0.011 4.329 4.340 -0.000 0.000 0.202 15 Q C 1.900 177.877 176.000 -0.038 0.000 0.970 15 Q CA 1.214 57.007 55.803 -0.017 0.000 0.855 15 Q CB -0.223 28.514 28.738 -0.001 0.000 0.911 15 Q HN 0.737 nan 8.270 nan 0.000 0.438 16 I N 0.575 121.116 120.570 -0.048 0.000 2.286 16 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 16 I C 2.447 178.492 176.117 -0.120 0.000 1.104 16 I CA 0.969 62.214 61.300 -0.092 0.000 1.397 16 I CB -0.175 37.776 38.000 -0.083 0.000 1.072 16 I HN 0.143 nan 8.210 nan 0.000 0.417 17 K N 0.679 121.028 120.400 -0.084 0.000 2.057 17 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 17 K C 2.351 178.906 176.600 -0.076 0.000 1.049 17 K CA 1.829 58.066 56.287 -0.084 0.000 0.931 17 K CB -0.120 32.346 32.500 -0.057 0.000 0.714 17 K HN 0.177 nan 8.250 nan 0.000 0.440 18 S N 1.177 116.843 115.700 -0.056 0.000 2.353 18 S HA -0.194 4.276 4.470 -0.000 0.000 0.222 18 S C 1.975 176.548 174.600 -0.046 0.000 1.035 18 S CA 1.366 59.542 58.200 -0.039 0.000 1.025 18 S CB -0.472 62.712 63.200 -0.026 0.000 0.902 18 S HN 0.473 nan 8.310 nan 0.000 0.440 19 L N 0.837 122.017 121.223 -0.072 0.000 1.989 19 L HA -0.112 4.228 4.340 -0.000 0.000 0.211 19 L C 2.444 179.227 176.870 -0.145 0.000 1.071 19 L CA 2.058 56.843 54.840 -0.092 0.000 0.749 19 L CB -0.595 41.386 42.059 -0.130 0.000 0.890 19 L HN 0.450 nan 8.230 nan 0.000 0.431 20 L N -0.279 120.793 121.223 -0.251 0.000 2.046 20 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 20 L C 2.332 179.181 176.870 -0.035 0.000 1.077 20 L CA 1.392 56.073 54.840 -0.265 0.000 0.747 20 L CB -0.791 41.109 42.059 -0.265 0.000 0.896 20 L HN 0.323 nan 8.230 nan 0.000 0.432 21 D N 0.241 120.625 120.400 -0.027 0.000 2.117 21 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 21 D C 2.233 178.584 176.300 0.085 0.000 0.987 21 D CA 1.511 55.534 54.000 0.038 0.000 0.829 21 D CB -0.044 40.762 40.800 0.010 0.000 0.961 21 D HN 0.306 nan 8.370 nan 0.000 0.460 22 A N 0.996 123.847 122.820 0.052 0.000 1.898 22 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 22 A C 2.308 179.952 177.584 0.101 0.000 1.181 22 A CA 2.164 54.235 52.037 0.057 0.000 0.620 22 A CB -0.727 18.291 19.000 0.030 0.000 0.819 22 A HN 0.230 nan 8.150 nan 0.000 0.442 23 A N -1.036 121.882 122.820 0.163 0.000 1.933 23 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 23 A C 2.017 179.779 177.584 0.296 0.000 1.175 23 A CA 2.104 54.307 52.037 0.277 0.000 0.628 23 A CB -0.835 18.477 19.000 0.521 0.000 0.814 23 A HN 0.757 nan 8.150 nan 0.000 0.444 24 H N -0.297 118.865 119.070 0.152 0.000 2.353 24 H HA -0.013 4.543 4.556 0.000 0.000 0.300 24 H C 2.158 177.517 175.328 0.053 0.000 1.090 24 H CA 1.902 58.009 56.048 0.098 0.000 1.327 24 H CB -0.595 29.199 29.762 0.053 0.000 1.383 24 H HN 0.318 nan 8.280 nan 0.000 0.508 25 G N -0.083 108.722 108.800 0.008 0.000 2.418 25 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 25 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 25 G C 1.927 176.784 174.900 -0.071 0.000 1.158 25 G CA 0.987 46.040 45.100 -0.078 0.000 0.771 25 G HN 0.619 nan 8.290 nan 0.000 0.545 26 A N 0.442 123.271 122.820 0.014 0.000 1.902 26 A HA 0.000 4.320 4.320 -0.000 0.000 0.217 26 A C 2.307 179.929 177.584 0.063 0.000 1.181 26 A CA 1.991 54.060 52.037 0.054 0.000 0.623 26 A CB -0.398 18.633 19.000 0.053 0.000 0.818 26 A HN 0.360 nan 8.150 nan 0.000 0.443 27 M N -0.040 119.563 119.600 0.006 0.000 2.086 27 M HA -0.103 4.377 4.480 -0.000 0.000 0.261 27 M C 2.039 178.064 176.300 -0.458 0.000 1.067 27 M CA 1.823 56.824 55.300 -0.497 0.000 1.116 27 M CB -0.609 31.751 32.600 -0.401 0.000 1.348 27 M HN 0.236 nan 8.290 nan 0.000 0.407 28 V N 1.177 120.888 119.914 -0.339 0.000 2.295 28 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 28 V C 1.951 177.955 176.094 -0.150 0.000 1.049 28 V CA 2.057 64.202 62.300 -0.259 0.000 1.024 28 V CB -0.962 30.660 31.823 -0.334 0.000 0.648 28 V HN 0.392 nan 8.190 nan 0.000 0.447 29 D N 0.662 120.984 120.400 -0.130 0.000 2.106 29 D HA -0.179 4.460 4.640 -0.000 0.000 0.191 29 D C 2.187 178.455 176.300 -0.054 0.000 0.997 29 D CA 1.936 55.894 54.000 -0.070 0.000 0.834 29 D CB -0.402 40.370 40.800 -0.047 0.000 0.956 29 D HN 0.458 nan 8.370 nan 0.000 0.448 30 A N -0.196 122.564 122.820 -0.101 0.000 1.929 30 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 30 A C 1.716 179.372 177.584 0.119 0.000 1.176 30 A CA 0.881 52.882 52.037 -0.060 0.000 0.628 30 A CB -0.418 18.494 19.000 -0.147 0.000 0.816 30 A HN 0.133 nan 8.150 nan 0.000 0.444 31 F N -1.283 118.598 119.950 -0.115 0.000 2.714 31 F HA 0.334 4.861 4.527 -0.000 0.000 0.294 31 F C 1.964 177.702 175.800 -0.103 0.000 1.120 31 F CA -0.085 57.833 58.000 -0.136 0.000 1.398 31 F CB -0.685 38.197 39.000 -0.197 0.000 1.120 31 F HN 0.368 nan 8.300 nan 0.000 0.589 32 G N 1.117 109.966 108.800 0.081 0.000 2.143 32 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.248 32 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.248 32 G C 0.310 175.217 174.900 0.011 0.000 0.991 32 G CA 0.283 45.398 45.100 0.025 0.000 0.689 32 G HN 0.482 nan 8.290 nan 0.000 0.522 33 V N -2.335 117.591 119.914 0.020 0.000 3.133 33 V HA 0.773 4.893 4.120 -0.000 0.000 0.305 33 V C -1.169 174.916 176.094 -0.015 0.000 1.084 33 V CA -2.014 60.289 62.300 0.004 0.000 1.089 33 V CB 0.609 32.445 31.823 0.022 0.000 1.073 33 V HN 0.091 nan 8.190 nan 0.000 0.477 34 P HA 0.186 nan 4.420 nan 0.000 0.266 34 P C 0.714 178.014 177.300 -0.000 0.000 1.195 34 P CA 0.613 63.704 63.100 -0.015 0.000 0.768 34 P CB 0.568 32.253 31.700 -0.025 0.000 0.838 35 A N 3.406 126.230 122.820 0.007 0.000 2.032 35 A HA -0.237 4.082 4.320 -0.000 0.000 0.221 35 A C 1.381 179.056 177.584 0.151 0.000 1.165 35 A CA 2.039 54.116 52.037 0.068 0.000 0.645 35 A CB -1.155 17.873 19.000 0.047 0.000 0.807 35 A HN 0.731 nan 8.150 nan 0.000 0.453 36 N N -0.648 118.074 118.700 0.037 0.000 2.268 36 N HA 0.054 4.794 4.740 -0.000 0.000 0.204 36 N C -0.181 175.277 175.510 -0.087 0.000 1.124 36 N CA 0.361 53.390 53.050 -0.035 0.000 0.838 36 N CB -0.264 38.186 38.487 -0.062 0.000 0.994 36 N HN 0.224 nan 8.380 nan 0.000 0.489 37 D N 1.220 121.623 120.400 0.005 0.000 2.688 37 D HA 0.052 4.691 4.640 -0.000 0.000 0.228 37 D C -0.713 175.642 176.300 0.091 0.000 1.116 37 D CA -0.130 53.892 54.000 0.037 0.000 1.023 37 D CB -0.264 40.563 40.800 0.044 0.000 1.100 37 D HN 0.220 nan 8.370 nan 0.000 0.487 38 R N 2.553 122.858 120.500 -0.324 0.000 2.371 38 R HA 0.332 4.672 4.340 -0.000 0.000 0.312 38 R C -1.553 174.318 176.300 -0.716 0.000 0.980 38 R CA -0.632 55.229 56.100 -0.399 0.000 0.867 38 R CB 0.357 30.285 30.300 -0.620 0.000 1.163 38 R HN 0.075 nan 8.270 nan 0.000 0.492 39 Y N 2.656 123.021 120.300 0.108 0.000 2.317 39 Y HA 0.323 4.873 4.550 -0.000 0.000 0.325 39 Y C -0.619 175.394 175.900 0.189 0.000 1.066 39 Y CA -0.676 57.519 58.100 0.160 0.000 1.203 39 Y CB 2.170 40.782 38.460 0.253 0.000 1.127 39 Y HN 0.414 nan 8.280 nan 0.000 0.451 40 Q N 1.726 121.668 119.800 0.238 0.000 2.345 40 Q HA 0.715 5.055 4.340 -0.000 0.000 0.275 40 Q C -0.971 175.163 176.000 0.223 0.000 1.063 40 Q CA -1.085 54.886 55.803 0.280 0.000 0.819 40 Q CB 3.365 32.245 28.738 0.235 0.000 1.356 40 Q HN 0.679 nan 8.270 nan 0.000 0.418 41 T N -2.080 112.638 114.554 0.273 0.000 2.906 41 T HA 0.777 5.127 4.350 -0.000 0.000 0.295 41 T C -0.761 174.074 174.700 0.225 0.000 1.061 41 T CA -0.673 61.539 62.100 0.186 0.000 1.000 41 T CB 1.512 70.469 68.868 0.148 0.000 1.103 41 T HN 0.268 nan 8.240 nan 0.000 0.486 42 V N 1.810 121.791 119.914 0.111 0.000 2.588 42 V HA 0.689 4.809 4.120 -0.000 0.000 0.304 42 V C -0.346 175.755 176.094 0.012 0.000 1.042 42 V CA -0.740 61.609 62.300 0.082 0.000 0.877 42 V CB 2.129 33.938 31.823 -0.024 0.000 0.996 42 V HN 1.112 nan 8.190 nan 0.000 0.425 43 S N 3.979 119.676 115.700 -0.005 0.000 2.519 43 S HA 0.548 5.018 4.470 -0.000 0.000 0.309 43 S C -0.734 173.685 174.600 -0.303 0.000 1.100 43 S CA -0.697 57.411 58.200 -0.154 0.000 1.059 43 S CB 1.543 64.669 63.200 -0.123 0.000 1.008 43 S HN 0.741 nan 8.310 nan 0.000 0.478 44 Q N 1.794 121.289 119.800 -0.509 0.000 2.245 44 Q HA 0.477 4.817 4.340 -0.000 0.000 0.256 44 Q C -1.192 174.286 176.000 -0.871 0.000 0.942 44 Q CA -0.593 54.788 55.803 -0.703 0.000 0.896 44 Q CB 1.370 29.451 28.738 -1.094 0.000 1.272 44 Q HN 0.658 nan 8.270 nan 0.000 0.442 45 H N 0.123 118.982 119.070 -0.352 0.000 2.637 45 H HA 0.372 4.928 4.556 0.000 0.000 0.363 45 H C -0.701 174.854 175.328 0.378 0.000 1.131 45 H CA -0.816 55.235 56.048 0.006 0.000 1.183 45 H CB 1.349 31.060 29.762 -0.086 0.000 1.637 45 H HN 0.369 nan 8.280 nan 0.000 0.531 46 R N 2.564 123.403 120.500 0.565 0.000 2.707 46 R HA 0.072 4.412 4.340 -0.000 0.000 0.270 46 R C -1.583 174.995 176.300 0.463 0.000 1.083 46 R CA -1.254 55.137 56.100 0.486 0.000 1.182 46 R CB -0.100 30.374 30.300 0.291 0.000 1.084 46 R HN 0.479 nan 8.270 nan 0.000 0.528 47 P HA -0.201 nan 4.420 nan 0.000 0.216 47 P C 1.017 178.421 177.300 0.174 0.000 1.154 47 P CA 1.687 64.810 63.100 0.038 0.000 0.865 47 P CB -0.020 31.638 31.700 -0.070 0.000 0.789 48 G N -0.788 108.105 108.800 0.155 0.000 2.653 48 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.212 48 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.212 48 G C 0.999 175.998 174.900 0.165 0.000 1.138 48 G CA 0.429 45.612 45.100 0.138 0.000 0.782 48 G HN 0.359 nan 8.290 nan 0.000 0.535 49 E N -0.964 119.381 120.200 0.243 0.000 2.562 49 E HA 0.313 4.663 4.350 -0.000 0.000 0.214 49 E C 0.154 176.777 176.600 0.039 0.000 0.979 49 E CA -0.026 56.487 56.400 0.189 0.000 1.002 49 E CB 0.630 30.507 29.700 0.294 0.000 1.048 49 E HN 0.307 nan 8.360 nan 0.000 0.488 50 M N 1.251 120.897 119.600 0.077 0.000 2.371 50 M HA 0.364 4.844 4.480 -0.000 0.000 0.287 50 M C -1.449 174.920 176.300 0.115 0.000 1.149 50 M CA -0.742 54.498 55.300 -0.100 0.000 0.929 50 M CB 3.223 35.508 32.600 -0.526 0.000 1.683 50 M HN -0.271 nan 8.290 nan 0.000 0.470 51 V N 4.696 124.634 119.914 0.040 0.000 2.443 51 V HA 0.579 4.699 4.120 -0.000 0.000 0.293 51 V C -0.956 175.159 176.094 0.035 0.000 1.021 51 V CA -0.463 61.879 62.300 0.071 0.000 0.848 51 V CB 2.056 33.907 31.823 0.047 0.000 0.998 51 V HN 0.712 nan 8.190 nan 0.000 0.424 52 L N 5.225 126.485 121.223 0.063 0.000 2.457 52 L HA 0.561 4.901 4.340 -0.000 0.000 0.266 52 L C 0.251 177.156 176.870 0.059 0.000 0.979 52 L CA -0.183 54.682 54.840 0.041 0.000 0.857 52 L CB 1.888 43.967 42.059 0.032 0.000 1.213 52 L HN 0.613 nan 8.230 nan 0.000 0.418 53 E N 1.492 121.718 120.200 0.043 0.000 3.388 53 E HA 0.257 4.607 4.350 -0.000 0.000 0.271 53 E C -0.457 176.175 176.600 0.053 0.000 0.808 53 E CA -0.366 56.060 56.400 0.043 0.000 1.710 53 E CB 0.875 30.589 29.700 0.022 0.000 1.831 53 E HN 0.659 nan 8.360 nan 0.000 0.541 54 D N -1.665 118.749 120.400 0.025 0.000 2.563 54 D HA 0.032 4.672 4.640 -0.000 0.000 0.256 54 D C -0.473 175.784 176.300 -0.072 0.000 1.400 54 D CA -0.007 54.003 54.000 0.017 0.000 0.800 54 D CB -0.066 40.728 40.800 -0.010 0.000 1.145 54 D HN 0.347 nan 8.370 nan 0.000 0.501 55 T N 0.636 115.163 114.554 -0.045 0.000 3.935 55 T HA -0.094 4.256 4.350 -0.000 0.000 0.346 55 T C 1.326 175.968 174.700 -0.097 0.000 0.758 55 T CA 1.438 63.504 62.100 -0.057 0.000 1.874 55 T CB -1.989 66.851 68.868 -0.047 0.000 1.875 55 T HN 1.262 nan 8.240 nan 0.000 0.802 56 G N -0.343 108.393 108.800 -0.107 0.000 2.179 56 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.257 56 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.257 56 G C 0.709 175.495 174.900 -0.189 0.000 1.010 56 G CA 0.506 45.535 45.100 -0.117 0.000 0.736 56 G HN 0.681 nan 8.290 nan 0.000 0.513 57 L N -0.174 120.849 121.223 -0.333 0.000 2.418 57 L HA 0.368 4.708 4.340 -0.000 0.000 0.218 57 L C 2.067 178.588 176.870 -0.583 0.000 1.125 57 L CA 0.888 55.396 54.840 -0.553 0.000 0.835 57 L CB -0.048 41.428 42.059 -0.971 0.000 0.953 57 L HN 1.088 nan 8.230 nan 0.000 0.454 58 G N -0.698 107.865 108.800 -0.395 0.000 2.255 58 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.239 58 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.239 58 G C -0.587 174.304 174.900 -0.016 0.000 1.083 58 G CA -0.670 44.332 45.100 -0.164 0.000 0.826 58 G HN 0.104 nan 8.290 nan 0.000 0.493 59 Y N -0.408 119.890 120.300 -0.003 0.000 2.328 59 Y HA 0.549 5.099 4.550 -0.000 0.000 0.337 59 Y C 1.221 177.123 175.900 0.003 0.000 0.966 59 Y CA -1.111 56.988 58.100 -0.002 0.000 1.136 59 Y CB 1.733 40.189 38.460 -0.007 0.000 1.170 59 Y HN 1.215 nan 8.280 nan 0.000 0.470 60 G N 2.769 111.657 108.800 0.146 0.000 2.132 60 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.228 60 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.228 60 G C -0.198 174.750 174.900 0.080 0.000 1.000 60 G CA -0.710 44.454 45.100 0.107 0.000 0.693 60 G HN 0.499 nan 8.290 nan 0.000 0.515 61 R N 0.489 121.039 120.500 0.083 0.000 2.312 61 R HA 0.678 5.018 4.340 -0.000 0.000 0.311 61 R C 0.326 176.668 176.300 0.069 0.000 1.004 61 R CA 0.184 56.332 56.100 0.080 0.000 0.902 61 R CB 1.722 32.082 30.300 0.099 0.000 1.073 61 R HN 0.595 nan 8.270 nan 0.000 0.457 62 S N -0.003 115.742 115.700 0.076 0.000 0.000 62 S HA 0.178 4.648 4.470 -0.000 0.000 0.000 62 S C 1.037 175.692 174.600 0.091 0.000 0.000 62 S CA -0.380 57.854 58.200 0.056 0.000 0.000 62 S CB 1.537 64.762 63.200 0.042 0.000 0.000 62 S HN 0.583 nan 8.310 nan 0.000 0.000 63 S N -0.110 115.611 115.700 0.035 0.000 2.507 63 S HA 0.050 4.520 4.470 -0.000 0.000 0.235 63 S C 1.590 176.329 174.600 0.232 0.000 0.988 63 S CA 0.524 58.746 58.200 0.036 0.000 0.944 63 S CB -0.914 62.224 63.200 -0.102 0.000 0.762 63 S HN 1.198 nan 8.310 nan 0.000 0.526 64 A N 1.048 123.959 122.820 0.151 0.000 2.238 64 A HA 0.396 4.716 4.320 -0.000 0.000 0.208 64 A C 0.929 178.597 177.584 0.140 0.000 1.177 64 A CA 0.118 52.236 52.037 0.135 0.000 0.804 64 A CB -0.619 18.427 19.000 0.076 0.000 0.823 64 A HN 0.563 nan 8.150 nan 0.000 0.482 65 V N 1.050 121.074 119.914 0.184 0.000 2.673 65 V HA 0.264 4.384 4.120 -0.000 0.000 0.303 65 V C -0.287 175.847 176.094 0.067 0.000 1.046 65 V CA 0.327 62.698 62.300 0.118 0.000 1.126 65 V CB 1.008 32.917 31.823 0.143 0.000 0.934 65 V HN 0.159 nan 8.190 nan 0.000 0.487 66 V N 7.930 127.871 119.914 0.045 0.000 2.384 66 V HA 0.430 4.550 4.120 -0.000 0.000 0.287 66 V C -0.212 175.891 176.094 0.015 0.000 1.020 66 V CA -0.656 61.679 62.300 0.058 0.000 0.850 66 V CB 1.336 33.235 31.823 0.127 0.000 0.987 66 V HN 0.837 nan 8.190 nan 0.000 0.436 67 L N 6.641 127.857 121.223 -0.011 0.000 2.287 67 L HA 0.723 5.063 4.340 -0.000 0.000 0.287 67 L C -0.881 175.951 176.870 -0.064 0.000 1.022 67 L CA -0.270 54.541 54.840 -0.048 0.000 0.814 67 L CB 1.365 43.374 42.059 -0.084 0.000 1.217 67 L HN 0.646 nan 8.230 nan 0.000 0.420 68 L N 4.800 125.959 121.223 -0.107 0.000 2.333 68 L HA 0.667 5.007 4.340 -0.000 0.000 0.280 68 L C -0.545 176.255 176.870 -0.117 0.000 1.004 68 L CA 0.258 54.955 54.840 -0.238 0.000 0.820 68 L CB 1.897 43.768 42.059 -0.314 0.000 1.247 68 L HN 0.683 nan 8.230 nan 0.000 0.416 69 T N 4.673 119.160 114.554 -0.112 0.000 2.771 69 T HA 0.642 4.992 4.350 -0.000 0.000 0.281 69 T C -0.673 174.033 174.700 0.010 0.000 0.982 69 T CA -0.341 61.747 62.100 -0.019 0.000 0.978 69 T CB 1.326 70.192 68.868 -0.004 0.000 0.930 69 T HN 0.390 nan 8.240 nan 0.000 0.447 70 V N 5.060 125.023 119.914 0.082 0.000 2.448 70 V HA 0.515 4.635 4.120 -0.000 0.000 0.295 70 V C -0.180 176.001 176.094 0.144 0.000 1.025 70 V CA -0.872 61.506 62.300 0.130 0.000 0.859 70 V CB 1.582 33.515 31.823 0.183 0.000 0.988 70 V HN 0.794 nan 8.190 nan 0.000 0.431 71 I N 3.639 124.323 120.570 0.190 0.000 2.377 71 I HA 0.649 4.819 4.170 -0.000 0.000 0.293 71 I C 0.111 176.454 176.117 0.376 0.000 0.987 71 I CA 0.113 61.538 61.300 0.210 0.000 1.185 71 I CB 1.810 39.887 38.000 0.129 0.000 1.341 71 I HN 0.678 nan 8.210 nan 0.000 0.455 72 S N 5.675 121.555 115.700 0.301 0.000 2.550 72 S HA 0.522 4.992 4.470 -0.000 0.000 0.270 72 S C -0.450 174.266 174.600 0.193 0.000 1.145 72 S CA -0.864 57.489 58.200 0.254 0.000 0.852 72 S CB 1.559 64.750 63.200 -0.015 0.000 1.119 72 S HN 0.570 nan 8.310 nan 0.000 0.465 73 R N 1.501 122.076 120.500 0.126 0.000 2.861 73 R HA 0.186 4.526 4.340 -0.000 0.000 0.268 73 R C -2.373 173.841 176.300 -0.145 0.000 1.027 73 R CA -0.894 55.189 56.100 -0.027 0.000 1.163 73 R CB -0.418 29.747 30.300 -0.226 0.000 1.060 73 R HN 0.441 nan 8.270 nan 0.000 0.483 74 P HA 0.002 nan 4.420 nan 0.000 0.266 74 P C -0.695 176.461 177.300 -0.241 0.000 1.195 74 P CA 0.592 63.599 63.100 -0.155 0.000 0.768 74 P CB 0.648 32.283 31.700 -0.107 0.000 0.838 75 R N 0.955 121.296 120.500 -0.265 0.000 2.837 75 R HA 0.486 4.826 4.340 -0.000 0.000 0.271 75 R C 0.044 176.238 176.300 -0.177 0.000 0.993 75 R CA -0.824 55.084 56.100 -0.320 0.000 0.931 75 R CB 1.422 31.360 30.300 -0.603 0.000 1.206 75 R HN 0.531 nan 8.270 nan 0.000 0.474 76 S N -0.764 114.861 115.700 -0.125 0.000 2.614 76 S HA 0.049 4.519 4.470 -0.000 0.000 0.265 76 S C 1.099 175.677 174.600 -0.037 0.000 1.303 76 S CA -0.455 57.708 58.200 -0.062 0.000 1.000 76 S CB 1.342 64.519 63.200 -0.039 0.000 0.935 76 S HN 0.708 nan 8.310 nan 0.000 0.551 77 E N 0.832 121.025 120.200 -0.011 0.000 2.085 77 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 77 E C 1.723 178.334 176.600 0.019 0.000 0.994 77 E CA 1.599 58.008 56.400 0.014 0.000 0.801 77 E CB -0.191 29.524 29.700 0.025 0.000 0.743 77 E HN 0.854 nan 8.360 nan 0.000 0.453 78 E N 0.179 120.388 120.200 0.015 0.000 2.085 78 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 78 E C 2.249 178.868 176.600 0.031 0.000 0.994 78 E CA 1.338 57.751 56.400 0.022 0.000 0.801 78 E CB -0.013 29.698 29.700 0.018 0.000 0.743 78 E HN 0.335 nan 8.360 nan 0.000 0.453 79 Q N 0.378 120.203 119.800 0.042 0.000 2.135 79 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 79 Q C 1.980 178.092 176.000 0.187 0.000 0.981 79 Q CA 1.352 57.227 55.803 0.119 0.000 0.856 79 Q CB -0.012 28.787 28.738 0.101 0.000 0.902 79 Q HN 0.173 nan 8.270 nan 0.000 0.425 80 K N -0.285 120.157 120.400 0.069 0.000 2.062 80 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 80 K C 2.083 178.429 176.600 -0.423 0.000 1.051 80 K CA 1.065 57.291 56.287 -0.100 0.000 0.941 80 K CB -0.037 32.421 32.500 -0.071 0.000 0.719 80 K HN -0.007 nan 8.250 nan 0.000 0.440 81 V N 1.141 120.975 119.914 -0.134 0.000 2.343 81 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 81 V C 2.366 178.441 176.094 -0.032 0.000 1.051 81 V CA 1.559 63.845 62.300 -0.023 0.000 1.036 81 V CB -0.337 31.523 31.823 0.061 0.000 0.654 81 V HN 0.455 nan 8.190 nan 0.000 0.451 82 C N -0.741 118.549 119.300 -0.016 0.000 2.446 82 C HA -0.143 4.317 4.460 -0.000 0.000 0.277 82 C C 2.546 177.528 174.990 -0.013 0.000 1.275 82 C CA 1.025 60.044 59.018 0.002 0.000 1.727 82 C CB -1.150 26.606 27.740 0.026 0.000 2.010 82 C HN 0.673 nan 8.230 nan 0.000 0.486 83 F N 1.257 121.072 119.950 -0.225 0.000 2.091 83 F HA -0.208 4.318 4.527 -0.000 0.000 0.299 83 F C 2.161 177.865 175.800 -0.160 0.000 1.103 83 F CA 1.735 59.552 58.000 -0.305 0.000 1.228 83 F CB -0.980 37.720 39.000 -0.500 0.000 0.984 83 F HN 0.291 nan 8.300 nan 0.000 0.477 84 Y N 0.594 120.752 120.300 -0.237 0.000 2.151 84 Y HA -0.218 4.332 4.550 -0.000 0.000 0.284 84 Y C 2.468 178.203 175.900 -0.276 0.000 1.166 84 Y CA 1.698 59.595 58.100 -0.337 0.000 1.163 84 Y CB -1.355 37.034 38.460 -0.118 0.000 0.974 84 Y HN 0.096 nan 8.280 nan 0.000 0.511 85 K N -0.911 119.472 120.400 -0.028 0.000 2.076 85 K HA -0.068 4.251 4.320 -0.000 0.000 0.204 85 K C 1.900 178.451 176.600 -0.083 0.000 1.051 85 K CA 0.566 56.829 56.287 -0.041 0.000 0.949 85 K CB -0.311 32.185 32.500 -0.008 0.000 0.726 85 K HN 0.056 nan 8.250 nan 0.000 0.443 86 L N 0.792 121.953 121.223 -0.104 0.000 2.046 86 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 86 L C 2.114 178.902 176.870 -0.137 0.000 1.077 86 L CA 1.335 56.120 54.840 -0.092 0.000 0.747 86 L CB -0.938 41.087 42.059 -0.056 0.000 0.896 86 L HN 0.171 nan 8.230 nan 0.000 0.432 87 L N -0.498 120.554 121.223 -0.285 0.000 1.989 87 L HA -0.236 4.103 4.340 -0.000 0.000 0.211 87 L C 2.583 179.357 176.870 -0.161 0.000 1.071 87 L CA 2.584 57.243 54.840 -0.301 0.000 0.749 87 L CB -0.968 40.704 42.059 -0.644 0.000 0.890 87 L HN 0.520 nan 8.230 nan 0.000 0.431 88 T N -3.810 110.652 114.554 -0.153 0.000 2.951 88 T HA 0.008 4.358 4.350 -0.000 0.000 0.268 88 T C 1.932 176.591 174.700 -0.069 0.000 1.073 88 T CA 0.650 62.690 62.100 -0.101 0.000 1.134 88 T CB -1.292 67.513 68.868 -0.105 0.000 0.884 88 T HN 0.413 nan 8.240 nan 0.000 0.479 89 G N 1.497 110.258 108.800 -0.066 0.000 2.421 89 G HA2 0.044 4.004 3.960 -0.000 0.000 0.216 89 G HA3 0.044 4.004 3.960 -0.000 0.000 0.216 89 G C 1.902 176.782 174.900 -0.034 0.000 1.171 89 G CA 0.799 45.873 45.100 -0.044 0.000 0.775 89 G HN 0.703 nan 8.290 nan 0.000 0.543 90 A N 0.610 123.409 122.820 -0.035 0.000 1.873 90 A HA 0.113 4.433 4.320 -0.000 0.000 0.215 90 A C 2.439 180.017 177.584 -0.011 0.000 1.186 90 A CA 1.242 53.268 52.037 -0.018 0.000 0.616 90 A CB -0.443 18.551 19.000 -0.010 0.000 0.823 90 A HN 0.340 nan 8.150 nan 0.000 0.442 91 L N -0.845 120.369 121.223 -0.014 0.000 2.131 91 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 91 L C 2.644 179.508 176.870 -0.009 0.000 1.092 91 L CA 1.879 56.717 54.840 -0.004 0.000 0.759 91 L CB -0.516 41.544 42.059 0.000 0.000 0.903 91 L HN 0.618 nan 8.230 nan 0.000 0.435 92 E N 0.411 120.600 120.200 -0.018 0.000 2.046 92 E HA -0.235 4.115 4.350 -0.000 0.000 0.190 92 E C 2.393 178.987 176.600 -0.010 0.000 0.982 92 E CA 0.825 57.216 56.400 -0.016 0.000 0.800 92 E CB 0.123 29.809 29.700 -0.022 0.000 0.756 92 E HN 0.275 nan 8.360 nan 0.000 0.449 93 R N 0.115 120.608 120.500 -0.011 0.000 2.062 93 R HA -0.114 4.226 4.340 -0.000 0.000 0.229 93 R C 1.214 177.511 176.300 -0.005 0.000 1.128 93 R CA 1.923 58.018 56.100 -0.008 0.000 0.960 93 R CB 0.087 30.381 30.300 -0.009 0.000 0.855 93 R HN 0.167 nan 8.270 nan 0.000 0.432 94 D N -1.078 119.320 120.400 -0.004 0.000 2.327 94 D HA 0.021 4.661 4.640 -0.000 0.000 0.205 94 D C 1.175 177.474 176.300 -0.002 0.000 0.989 94 D CA 0.534 54.532 54.000 -0.002 0.000 0.873 94 D CB 0.390 41.190 40.800 -0.000 0.000 0.955 94 D HN 0.298 nan 8.370 nan 0.000 0.515 95 C N -0.497 118.802 119.300 -0.002 0.000 3.392 95 C HA 0.455 4.915 4.460 -0.000 0.000 0.301 95 C C 1.661 176.652 174.990 0.002 0.000 1.354 95 C CA -0.049 58.969 59.018 -0.000 0.000 1.732 95 C CB 0.036 27.777 27.740 0.001 0.000 2.269 95 C HN 0.434 nan 8.230 nan 0.000 0.673 96 G N 2.030 110.830 108.800 0.000 0.000 2.225 96 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.267 96 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.267 96 G C -0.121 174.782 174.900 0.004 0.000 1.024 96 G CA 0.123 45.224 45.100 0.002 0.000 0.784 96 G HN 0.637 nan 8.290 nan 0.000 0.507 97 I N 1.299 121.871 120.570 0.003 0.000 2.352 97 I HA 0.289 4.459 4.170 -0.000 0.000 0.290 97 I C 1.179 177.291 176.117 -0.008 0.000 1.036 97 I CA -0.275 61.028 61.300 0.005 0.000 1.336 97 I CB 1.499 39.505 38.000 0.011 0.000 1.407 97 I HN 0.196 nan 8.210 nan 0.000 0.497 98 S N 7.825 123.520 115.700 -0.008 0.000 2.549 98 S HA 0.130 4.600 4.470 -0.000 0.000 0.286 98 S C -1.384 173.187 174.600 -0.048 0.000 1.314 98 S CA -0.983 57.204 58.200 -0.022 0.000 1.062 98 S CB 0.784 63.976 63.200 -0.014 0.000 0.865 98 S HN 0.387 nan 8.310 nan 0.000 0.498 99 P HA -0.063 nan 4.420 nan 0.000 0.220 99 P C 0.332 177.522 177.300 -0.184 0.000 1.144 99 P CA 0.998 64.029 63.100 -0.115 0.000 0.800 99 P CB 0.024 31.659 31.700 -0.108 0.000 0.772 100 D N -1.377 118.931 120.400 -0.154 0.000 2.348 100 D HA -0.080 4.560 4.640 -0.000 0.000 0.216 100 D C 0.793 177.019 176.300 -0.124 0.000 0.970 100 D CA 0.949 54.832 54.000 -0.196 0.000 0.889 100 D CB -0.454 40.312 40.800 -0.056 0.000 0.912 100 D HN 0.115 nan 8.370 nan 0.000 0.524 101 D N -0.109 120.244 120.400 -0.077 0.000 2.463 101 D HA 0.097 4.737 4.640 -0.000 0.000 0.224 101 D C -0.711 175.568 176.300 -0.035 0.000 1.174 101 D CA 0.062 54.048 54.000 -0.023 0.000 0.829 101 D CB 0.845 41.652 40.800 0.013 0.000 0.993 101 D HN -0.070 nan 8.370 nan 0.000 0.497 102 V N 1.715 121.575 119.914 -0.090 0.000 2.483 102 V HA 0.442 4.562 4.120 -0.000 0.000 0.297 102 V C -0.014 176.010 176.094 -0.117 0.000 1.027 102 V CA -0.687 61.563 62.300 -0.084 0.000 0.855 102 V CB 2.290 34.055 31.823 -0.097 0.000 0.995 102 V HN -0.084 nan 8.190 nan 0.000 0.424 103 I N 4.964 125.484 120.570 -0.084 0.000 2.465 103 I HA 0.655 4.825 4.170 -0.000 0.000 0.291 103 I C -0.783 175.278 176.117 -0.093 0.000 1.014 103 I CA -0.904 60.340 61.300 -0.093 0.000 1.093 103 I CB 2.277 40.245 38.000 -0.053 0.000 1.267 103 I HN 0.280 nan 8.210 nan 0.000 0.431 104 V N 4.537 124.375 119.914 -0.127 0.000 2.588 104 V HA 0.809 4.929 4.120 -0.000 0.000 0.304 104 V C -0.179 175.891 176.094 -0.040 0.000 1.042 104 V CA -0.601 61.665 62.300 -0.058 0.000 0.877 104 V CB 1.705 33.526 31.823 -0.003 0.000 0.996 104 V HN 0.822 nan 8.190 nan 0.000 0.425 105 A N 5.450 128.288 122.820 0.030 0.000 2.343 105 A HA 0.931 5.251 4.320 -0.000 0.000 0.316 105 A C -1.023 176.632 177.584 0.118 0.000 1.104 105 A CA -0.541 51.528 52.037 0.054 0.000 0.768 105 A CB 1.096 20.109 19.000 0.021 0.000 1.213 105 A HN 0.789 nan 8.150 nan 0.000 0.456 106 L N 2.057 123.372 121.223 0.153 0.000 2.334 106 L HA 0.786 5.126 4.340 -0.000 0.000 0.273 106 L C -0.803 176.125 176.870 0.097 0.000 1.013 106 L CA -1.073 53.863 54.840 0.160 0.000 0.816 106 L CB 1.888 44.080 42.059 0.221 0.000 1.278 106 L HN 0.406 nan 8.230 nan 0.000 0.431 107 V N 1.415 121.376 119.914 0.078 0.000 2.760 107 V HA 0.353 4.473 4.120 -0.000 0.000 0.309 107 V C -0.590 175.529 176.094 0.042 0.000 1.077 107 V CA -0.664 61.663 62.300 0.045 0.000 0.910 107 V CB 2.447 34.285 31.823 0.026 0.000 1.008 107 V HN 0.739 nan 8.190 nan 0.000 0.424 108 E N 3.589 123.801 120.200 0.020 0.000 2.191 108 E HA 0.543 4.893 4.350 -0.000 0.000 0.274 108 E C -0.860 175.742 176.600 0.004 0.000 0.948 108 E CA -0.611 55.799 56.400 0.017 0.000 0.802 108 E CB 2.073 31.770 29.700 -0.006 0.000 1.137 108 E HN 0.832 nan 8.360 nan 0.000 0.397 109 N N -0.048 118.672 118.700 0.033 0.000 3.343 109 N HA 0.376 5.116 4.740 -0.000 0.000 0.330 109 N C -1.014 174.530 175.510 0.057 0.000 1.560 109 N CA -0.719 52.331 53.050 -0.000 0.000 0.752 109 N CB 0.841 39.257 38.487 -0.119 0.000 1.863 109 N HN 0.402 nan 8.380 nan 0.000 0.636 110 S N -2.033 113.700 115.700 0.054 0.000 2.810 110 S HA 0.431 4.901 4.470 -0.000 0.000 0.315 110 S C -0.142 174.559 174.600 0.168 0.000 1.138 110 S CA -0.523 57.718 58.200 0.068 0.000 0.889 110 S CB 1.142 64.354 63.200 0.021 0.000 1.236 110 S HN 0.387 nan 8.310 nan 0.000 0.548 111 D N 1.289 121.751 120.400 0.102 0.000 2.158 111 D HA -0.050 4.590 4.640 -0.000 0.000 0.197 111 D C 1.970 178.473 176.300 0.339 0.000 0.995 111 D CA 1.923 56.050 54.000 0.211 0.000 0.846 111 D CB -0.771 40.110 40.800 0.135 0.000 0.941 111 D HN 0.707 nan 8.370 nan 0.000 0.456 112 A N 0.551 123.478 122.820 0.179 0.000 2.168 112 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 112 A C 1.138 178.760 177.584 0.065 0.000 1.152 112 A CA 0.893 53.000 52.037 0.117 0.000 0.716 112 A CB 0.010 19.040 19.000 0.051 0.000 0.794 112 A HN 0.007 nan 8.150 nan 0.000 0.465 113 D N -1.657 118.770 120.400 0.046 0.000 2.336 113 D HA 0.145 4.785 4.640 -0.000 0.000 0.228 113 D C -0.856 175.162 176.300 -0.470 0.000 1.120 113 D CA 0.267 54.139 54.000 -0.214 0.000 0.839 113 D CB 0.015 40.629 40.800 -0.310 0.000 0.932 113 D HN 0.596 nan 8.370 nan 0.000 0.509 114 W N 0.179 121.428 121.300 -0.084 0.000 2.883 114 W HA 0.359 5.019 4.660 -0.000 0.000 0.335 114 W C -0.173 176.086 176.519 -0.434 0.000 1.083 114 W CA -0.877 56.264 57.345 -0.341 0.000 1.233 114 W CB 1.667 30.922 29.460 -0.342 0.000 1.412 114 W HN -0.394 nan 8.180 nan 0.000 0.490 115 S N 2.627 118.122 115.700 -0.343 0.000 2.756 115 S HA 0.385 4.854 4.470 -0.000 0.000 0.303 115 S C -0.179 174.192 174.600 -0.381 0.000 1.135 115 S CA -0.563 57.473 58.200 -0.273 0.000 1.066 115 S CB 0.110 63.226 63.200 -0.140 0.000 1.008 115 S HN 0.372 nan 8.310 nan 0.000 0.482 116 F N 3.393 123.315 119.950 -0.047 0.000 2.710 116 F HA 0.441 4.968 4.527 -0.000 0.000 0.298 116 F C 1.614 177.414 175.800 0.000 0.000 1.137 116 F CA 0.653 58.619 58.000 -0.057 0.000 1.444 116 F CB 0.476 39.408 39.000 -0.114 0.000 1.111 116 F HN 0.750 nan 8.300 nan 0.000 0.580 117 G N -1.369 107.495 108.800 0.107 0.000 2.377 117 G HA2 0.379 4.339 3.960 -0.000 0.000 0.297 117 G HA3 0.379 4.339 3.960 -0.000 0.000 0.297 117 G C -0.147 174.780 174.900 0.046 0.000 1.547 117 G CA -1.015 44.134 45.100 0.082 0.000 0.833 117 G HN -0.030 nan 8.290 nan 0.000 0.583 118 R N -0.717 119.803 120.500 0.033 0.000 3.951 118 R HA -0.221 4.119 4.340 -0.000 0.000 0.352 118 R C 1.501 177.808 176.300 0.010 0.000 1.178 118 R CA 1.640 57.752 56.100 0.021 0.000 0.949 118 R CB -1.549 28.765 30.300 0.023 0.000 1.452 118 R HN 2.662 nan 8.270 nan 0.000 0.540 119 G N 0.530 109.331 108.800 0.002 0.000 2.179 119 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.257 119 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.257 119 G C 0.133 175.028 174.900 -0.008 0.000 1.010 119 G CA 0.902 45.997 45.100 -0.008 0.000 0.736 119 G HN 0.423 nan 8.290 nan 0.000 0.513 120 R N -0.265 120.234 120.500 -0.002 0.000 2.500 120 R HA 0.660 4.999 4.340 -0.000 0.000 0.277 120 R C 0.366 176.662 176.300 -0.006 0.000 1.026 120 R CA 0.060 56.161 56.100 0.003 0.000 1.058 120 R CB 1.283 31.592 30.300 0.014 0.000 1.078 120 R HN 0.461 nan 8.270 nan 0.000 0.509 121 A N 2.316 125.140 122.820 0.006 0.000 2.838 121 A HA 0.204 4.524 4.320 -0.000 0.000 0.337 121 A C 0.206 177.810 177.584 0.033 0.000 1.383 121 A CA -0.569 51.481 52.037 0.021 0.000 0.985 121 A CB 0.178 19.202 19.000 0.040 0.000 1.157 121 A HN 0.855 nan 8.150 nan 0.000 0.497 122 E N 0.798 120.989 120.200 -0.015 0.000 2.204 122 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 122 E C 0.474 177.040 176.600 -0.056 0.000 0.990 122 E CA 1.406 57.769 56.400 -0.062 0.000 0.821 122 E CB -0.289 29.360 29.700 -0.085 0.000 0.750 122 E HN 0.792 nan 8.360 nan 0.000 0.477 123 F N -0.212 119.827 119.950 0.148 0.000 2.259 123 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 123 F C 1.735 177.577 175.800 0.070 0.000 1.088 123 F CA 0.477 58.537 58.000 0.101 0.000 1.358 123 F CB -0.343 38.727 39.000 0.117 0.000 1.040 123 F HN 0.044 nan 8.300 nan 0.000 0.505 124 L N -0.064 121.298 121.223 0.231 0.000 2.044 124 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 124 L C 2.719 179.645 176.870 0.093 0.000 1.075 124 L CA 2.260 57.183 54.840 0.138 0.000 0.747 124 L CB -1.796 40.327 42.059 0.106 0.000 0.903 124 L HN 0.293 nan 8.230 nan 0.000 0.435 125 T N -3.573 111.025 114.554 0.073 0.000 3.051 125 T HA 0.088 4.438 4.350 -0.000 0.000 0.269 125 T C 1.566 176.295 174.700 0.049 0.000 1.127 125 T CA 0.726 62.855 62.100 0.048 0.000 1.107 125 T CB -0.425 68.462 68.868 0.031 0.000 0.898 125 T HN 0.473 nan 8.240 nan 0.000 0.517 126 G N 1.396 110.238 108.800 0.070 0.000 2.184 126 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.264 126 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.264 126 G C 0.591 175.516 174.900 0.042 0.000 0.975 126 G CA 0.419 45.559 45.100 0.067 0.000 0.642 126 G HN 0.517 nan 8.290 nan 0.000 0.536 127 D N -0.168 120.245 120.400 0.021 0.000 2.190 127 D HA -0.013 4.627 4.640 -0.000 0.000 0.200 127 D C 1.460 177.747 176.300 -0.021 0.000 0.992 127 D CA 1.074 55.071 54.000 -0.005 0.000 0.854 127 D CB 0.170 40.959 40.800 -0.018 0.000 0.936 127 D HN 0.530 nan 8.370 nan 0.000 0.462 128 L N -0.140 121.071 121.223 -0.019 0.000 2.354 128 L HA 0.348 4.688 4.340 -0.000 0.000 0.264 128 L C 0.108 177.098 176.870 0.199 0.000 1.008 128 L CA -0.998 53.848 54.840 0.011 0.000 0.819 128 L CB 2.677 44.611 42.059 -0.209 0.000 1.339 128 L HN -0.331 nan 8.230 nan 0.000 0.420 129 V N 0.000 120.030 119.914 0.193 0.000 2.409 129 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 129 V CA 0.000 62.394 62.300 0.157 0.000 1.235 129 V CB 0.000 31.862 31.823 0.065 0.000 1.184 129 V HN 0.000 nan 8.190 nan 0.000 0.556