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 1to0_1_H DATA FIRST_RESID 2 DATA SEQUENCE NINIVTIGKL KEKYLKQGIE EYTKRLSAYA KIDIIELPDE KXXXXXXXQD DATA SEQUENCE XKIIKDKEGD RILSKISPDA HVIALAIEGK XKTSEELADT IDKLATYGKS DATA SEQUENCE KVTFVIGGSL GLSDTVXKRA DEKLSFSKXT FPHQLXRLIL VEQIYRAFRI DATA SEQUENCE NRGEPY 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.587 175.510 0.129 0.000 1.280 2 N CA 0.000 53.110 53.050 0.100 0.000 0.885 2 N CB 0.000 38.533 38.487 0.076 0.000 1.341 3 I N 1.651 122.311 120.570 0.150 0.000 2.339 3 I HA 0.327 4.497 4.170 0.000 0.000 0.290 3 I C 0.132 176.353 176.117 0.172 0.000 0.994 3 I CA -0.370 61.053 61.300 0.206 0.000 1.191 3 I CB 1.133 39.301 38.000 0.279 0.000 1.343 3 I HN 0.182 nan 8.210 nan 0.000 0.458 4 N N 6.792 125.599 118.700 0.179 0.000 2.384 4 N HA 0.657 5.397 4.740 0.000 0.000 0.301 4 N C -1.043 174.584 175.510 0.194 0.000 1.133 4 N CA -0.779 52.356 53.050 0.142 0.000 0.853 4 N CB 2.581 41.126 38.487 0.095 0.000 1.241 4 N HN 0.390 nan 8.380 nan 0.000 0.502 5 I N 2.142 122.796 120.570 0.139 0.000 2.476 5 I HA 0.205 4.375 4.170 0.000 0.000 0.281 5 I C -0.814 175.354 176.117 0.086 0.000 1.040 5 I CA -0.699 60.688 61.300 0.145 0.000 1.094 5 I CB 1.859 39.915 38.000 0.093 0.000 1.219 5 I HN 0.132 nan 8.210 nan 0.000 0.450 6 V N 5.359 125.320 119.914 0.079 0.000 2.364 6 V HA 0.440 4.560 4.120 0.000 0.000 0.272 6 V C 0.534 176.647 176.094 0.031 0.000 1.036 6 V CA -0.186 62.140 62.300 0.043 0.000 0.880 6 V CB 1.179 33.021 31.823 0.031 0.000 0.991 6 V HN 0.854 nan 8.190 nan 0.000 0.460 7 T N 3.173 117.738 114.554 0.017 0.000 2.907 7 T HA 0.716 5.066 4.350 0.000 0.000 0.290 7 T C -0.677 174.009 174.700 -0.024 0.000 1.066 7 T CA -0.885 61.216 62.100 0.002 0.000 1.012 7 T CB 1.953 70.833 68.868 0.020 0.000 1.184 7 T HN 0.169 nan 8.240 nan 0.000 0.522 8 I N 1.462 121.989 120.570 -0.071 0.000 2.336 8 I HA 0.616 4.787 4.170 0.000 0.000 0.292 8 I C 1.172 177.238 176.117 -0.085 0.000 0.991 8 I CA 0.351 61.581 61.300 -0.117 0.000 1.227 8 I CB 0.101 37.965 38.000 -0.226 0.000 1.366 8 I HN 1.325 nan 8.210 nan 0.000 0.466 9 G N 6.026 114.810 108.800 -0.026 0.000 2.862 9 G HA2 -0.167 3.793 3.960 0.000 0.000 0.686 9 G HA3 -0.167 3.793 3.960 0.000 0.000 0.686 9 G C -0.599 174.331 174.900 0.049 0.000 1.134 9 G CA -0.895 44.226 45.100 0.034 0.000 0.791 9 G HN 0.542 nan 8.290 nan 0.000 0.592 10 K N 0.490 120.910 120.400 0.034 0.000 2.237 10 K HA 0.551 4.871 4.320 0.000 0.000 0.270 10 K C 0.638 177.249 176.600 0.018 0.000 1.015 10 K CA -0.761 55.538 56.287 0.019 0.000 0.949 10 K CB 0.738 33.244 32.500 0.010 0.000 0.976 10 K HN 0.441 nan 8.250 nan 0.000 0.472 11 L N 3.751 124.972 121.223 -0.004 0.000 2.456 11 L HA 0.016 4.357 4.340 0.000 0.000 0.277 11 L C 0.725 177.572 176.870 -0.038 0.000 1.124 11 L CA 0.619 55.439 54.840 -0.034 0.000 0.880 11 L CB 0.126 42.147 42.059 -0.064 0.000 1.192 11 L HN 0.512 nan 8.230 nan 0.000 0.463 12 K N 2.169 122.549 120.400 -0.033 0.000 1.991 12 K HA -0.014 4.306 4.320 0.000 0.000 0.208 12 K C 0.254 176.835 176.600 -0.032 0.000 1.038 12 K CA 0.812 57.087 56.287 -0.020 0.000 0.943 12 K CB -0.234 32.264 32.500 -0.003 0.000 0.736 12 K HN 0.668 nan 8.250 nan 0.000 0.440 13 E N 2.243 122.414 120.200 -0.048 0.000 2.481 13 E HA -0.147 4.203 4.350 0.000 0.000 0.263 13 E C 0.297 176.824 176.600 -0.122 0.000 0.992 13 E CA 0.425 56.800 56.400 -0.040 0.000 0.938 13 E CB 0.596 30.270 29.700 -0.043 0.000 0.933 13 E HN 0.371 nan 8.360 nan 0.000 0.453 14 K N 2.396 122.778 120.400 -0.031 0.000 2.334 14 K HA -0.095 4.225 4.320 0.000 0.000 0.195 14 K C 1.856 178.422 176.600 -0.056 0.000 1.045 14 K CA 0.524 56.783 56.287 -0.047 0.000 1.004 14 K CB -0.523 31.982 32.500 0.008 0.000 0.837 14 K HN 0.557 nan 8.250 nan 0.000 0.510 15 Y N 0.480 120.771 120.300 -0.015 0.000 2.274 15 Y HA -0.007 4.543 4.550 0.000 0.000 0.290 15 Y C 1.633 177.526 175.900 -0.012 0.000 1.145 15 Y CA 0.707 58.798 58.100 -0.015 0.000 1.203 15 Y CB -0.597 37.853 38.460 -0.016 0.000 0.984 15 Y HN -0.070 nan 8.280 nan 0.000 0.533 16 L N -0.013 120.705 121.223 -0.840 0.000 2.156 16 L HA -0.108 4.233 4.340 0.000 0.000 0.208 16 L C 2.596 179.324 176.870 -0.237 0.000 1.095 16 L CA 1.425 55.933 54.840 -0.553 0.000 0.770 16 L CB -0.390 41.274 42.059 -0.658 0.000 0.914 16 L HN 0.175 nan 8.230 nan 0.000 0.439 17 K N 0.832 121.113 120.400 -0.198 0.000 2.002 17 K HA -0.241 4.079 4.320 0.000 0.000 0.209 17 K C 2.126 178.688 176.600 -0.065 0.000 1.048 17 K CA 1.886 58.112 56.287 -0.103 0.000 0.930 17 K CB -0.147 32.306 32.500 -0.077 0.000 0.714 17 K HN 0.471 nan 8.250 nan 0.000 0.438 18 Q N -1.532 118.237 119.800 -0.051 0.000 2.311 18 Q HA 0.040 4.380 4.340 0.000 0.000 0.203 18 Q C 1.882 177.857 176.000 -0.041 0.000 0.954 18 Q CA 1.241 57.021 55.803 -0.038 0.000 0.885 18 Q CB -0.140 28.585 28.738 -0.022 0.000 0.963 18 Q HN 0.308 nan 8.270 nan 0.000 0.471 19 G N 1.835 110.624 108.800 -0.018 0.000 2.394 19 G HA2 -0.139 3.822 3.960 0.000 0.000 0.215 19 G HA3 -0.139 3.822 3.960 0.000 0.000 0.215 19 G C 1.452 176.393 174.900 0.068 0.000 1.165 19 G CA 0.672 45.785 45.100 0.021 0.000 0.784 19 G HN 0.299 nan 8.290 nan 0.000 0.535 20 I N 0.583 121.184 120.570 0.052 0.000 2.226 20 I HA -0.146 4.025 4.170 0.000 0.000 0.245 20 I C 2.724 178.869 176.117 0.046 0.000 1.100 20 I CA 1.146 62.494 61.300 0.080 0.000 1.374 20 I CB -0.230 37.777 38.000 0.012 0.000 1.057 20 I HN 0.227 nan 8.210 nan 0.000 0.413 21 E N 0.422 120.612 120.200 -0.016 0.000 2.153 21 E HA -0.277 4.073 4.350 0.000 0.000 0.194 21 E C 1.973 178.516 176.600 -0.095 0.000 0.988 21 E CA 1.110 57.483 56.400 -0.044 0.000 0.811 21 E CB -0.074 29.596 29.700 -0.050 0.000 0.746 21 E HN 0.362 nan 8.360 nan 0.000 0.466 22 E N 0.471 120.574 120.200 -0.162 0.000 2.097 22 E HA -0.216 4.134 4.350 0.000 0.000 0.196 22 E C 1.451 177.788 176.600 -0.438 0.000 1.000 22 E CA 1.560 57.760 56.400 -0.334 0.000 0.804 22 E CB -0.202 29.205 29.700 -0.489 0.000 0.740 22 E HN 0.350 nan 8.360 nan 0.000 0.454 23 Y N -0.535 119.680 120.300 -0.142 0.000 2.301 23 Y HA 0.075 4.625 4.550 0.000 0.000 0.295 23 Y C 2.523 178.354 175.900 -0.114 0.000 1.119 23 Y CA 1.428 59.411 58.100 -0.194 0.000 1.162 23 Y CB -0.632 37.742 38.460 -0.143 0.000 1.046 23 Y HN -0.015 nan 8.280 nan 0.000 0.538 24 T N 0.475 115.072 114.554 0.071 0.000 2.822 24 T HA -0.231 4.119 4.350 0.000 0.000 0.270 24 T C 1.886 176.575 174.700 -0.020 0.000 1.064 24 T CA 1.681 63.797 62.100 0.027 0.000 1.131 24 T CB -0.139 68.735 68.868 0.010 0.000 0.858 24 T HN 0.253 nan 8.240 nan 0.000 0.483 25 K N 1.150 121.517 120.400 -0.055 0.000 1.973 25 K HA -0.106 4.214 4.320 0.000 0.000 0.210 25 K C 2.592 179.138 176.600 -0.090 0.000 1.045 25 K CA 1.083 57.322 56.287 -0.080 0.000 0.937 25 K CB -0.096 32.344 32.500 -0.101 0.000 0.721 25 K HN 0.334 nan 8.250 nan 0.000 0.438 26 R N 0.748 121.192 120.500 -0.093 0.000 2.127 26 R HA -0.127 4.213 4.340 0.000 0.000 0.238 26 R C 2.394 178.688 176.300 -0.010 0.000 1.134 26 R CA 1.214 57.285 56.100 -0.049 0.000 0.975 26 R CB -0.755 29.521 30.300 -0.040 0.000 0.865 26 R HN 0.256 nan 8.270 nan 0.000 0.447 27 L N 2.134 123.400 121.223 0.071 0.000 2.072 27 L HA -0.120 4.220 4.340 0.000 0.000 0.205 27 L C 2.344 179.124 176.870 -0.150 0.000 1.079 27 L CA 1.565 56.441 54.840 0.060 0.000 0.752 27 L CB -0.280 41.833 42.059 0.090 0.000 0.906 27 L HN 0.397 nan 8.230 nan 0.000 0.436 28 S N -0.385 115.236 115.700 -0.131 0.000 2.528 28 S HA -0.125 4.346 4.470 0.000 0.000 0.244 28 S C 1.677 176.159 174.600 -0.196 0.000 0.982 28 S CA 0.795 58.913 58.200 -0.136 0.000 0.953 28 S CB -0.387 62.758 63.200 -0.091 0.000 0.754 28 S HN 0.407 nan 8.310 nan 0.000 0.529 29 A N -0.430 122.180 122.820 -0.350 0.000 2.251 29 A HA 0.402 4.722 4.320 0.000 0.000 0.209 29 A C 1.072 178.353 177.584 -0.505 0.000 1.187 29 A CA 0.101 51.864 52.037 -0.457 0.000 0.823 29 A CB -0.318 18.318 19.000 -0.606 0.000 0.846 29 A HN 0.630 nan 8.150 nan 0.000 0.486 30 Y N -2.078 118.127 120.300 -0.159 0.000 2.448 30 Y HA 0.613 5.163 4.550 0.000 0.000 0.257 30 Y C 0.713 176.472 175.900 -0.236 0.000 1.089 30 Y CA -0.400 57.585 58.100 -0.191 0.000 1.245 30 Y CB 0.299 38.564 38.460 -0.324 0.000 1.282 30 Y HN 0.297 nan 8.280 nan 0.000 0.529 31 A N -0.375 122.360 122.820 -0.141 0.000 2.567 31 A HA 0.516 4.837 4.320 0.000 0.000 0.291 31 A C -1.477 176.065 177.584 -0.071 0.000 1.048 31 A CA -0.981 50.999 52.037 -0.096 0.000 0.661 31 A CB 1.068 19.972 19.000 -0.159 0.000 1.288 31 A HN -0.139 nan 8.150 nan 0.000 0.424 32 K N 2.216 122.609 120.400 -0.011 0.000 2.231 32 K HA 0.352 4.673 4.320 0.000 0.000 0.255 32 K C -0.399 176.214 176.600 0.022 0.000 1.108 32 K CA -0.156 56.131 56.287 0.000 0.000 0.997 32 K CB -0.456 32.053 32.500 0.016 0.000 1.549 32 K HN 0.686 nan 8.250 nan 0.000 0.419 33 I N 0.045 120.621 120.570 0.010 0.000 2.440 33 I HA 0.405 4.576 4.170 0.000 0.000 0.294 33 I C -0.973 175.165 176.117 0.034 0.000 0.995 33 I CA -0.383 60.941 61.300 0.040 0.000 1.306 33 I CB 1.196 39.219 38.000 0.038 0.000 1.407 33 I HN 0.253 nan 8.210 nan 0.000 0.501 34 D N 6.475 126.905 120.400 0.049 0.000 2.936 34 D HA 0.500 5.140 4.640 0.000 0.000 0.238 34 D C -0.826 175.500 176.300 0.044 0.000 1.248 34 D CA -0.207 53.815 54.000 0.038 0.000 0.903 34 D CB 2.507 43.328 40.800 0.035 0.000 1.544 34 D HN 0.472 nan 8.370 nan 0.000 0.543 35 I N 2.782 123.370 120.570 0.030 0.000 2.304 35 I HA 0.328 4.498 4.170 0.000 0.000 0.291 35 I C -0.309 175.822 176.117 0.024 0.000 1.018 35 I CA -0.568 60.749 61.300 0.029 0.000 1.260 35 I CB 0.864 38.874 38.000 0.016 0.000 1.390 35 I HN 0.261 nan 8.210 nan 0.000 0.475 36 I N 6.943 127.530 120.570 0.028 0.000 2.307 36 I HA 0.243 4.413 4.170 0.000 0.000 0.289 36 I C 0.009 176.136 176.117 0.015 0.000 1.021 36 I CA -0.424 60.889 61.300 0.021 0.000 1.224 36 I CB 0.787 38.801 38.000 0.023 0.000 1.376 36 I HN 0.564 nan 8.210 nan 0.000 0.470 37 E N 7.118 127.324 120.200 0.010 0.000 2.231 37 E HA 0.654 5.004 4.350 0.000 0.000 0.277 37 E C -0.999 175.602 176.600 0.002 0.000 0.999 37 E CA -0.647 55.757 56.400 0.007 0.000 0.827 37 E CB 2.145 31.850 29.700 0.007 0.000 1.101 37 E HN 0.443 nan 8.360 nan 0.000 0.393 38 L N 2.840 124.061 121.223 -0.004 0.000 2.354 38 L HA 0.504 4.844 4.340 0.000 0.000 0.264 38 L C -2.433 174.432 176.870 -0.010 0.000 1.008 38 L CA -2.789 52.046 54.840 -0.007 0.000 0.819 38 L CB 1.660 43.712 42.059 -0.012 0.000 1.339 38 L HN 0.250 nan 8.230 nan 0.000 0.420 39 P HA 0.017 nan 4.420 nan 0.000 0.265 39 P C -1.527 175.765 177.300 -0.013 0.000 1.193 39 P CA 0.100 63.196 63.100 -0.006 0.000 0.765 39 P CB 0.373 32.070 31.700 -0.004 0.000 0.823 40 D N 1.429 121.824 120.400 -0.008 0.000 2.423 40 D HA 0.275 4.915 4.640 0.000 0.000 0.235 40 D C -0.713 175.586 176.300 -0.002 0.000 1.011 40 D CA -0.699 53.292 54.000 -0.016 0.000 0.963 40 D CB 1.312 42.101 40.800 -0.018 0.000 1.349 40 D HN 0.105 nan 8.370 nan 0.000 0.508 41 E N 0.733 120.931 120.200 -0.002 0.000 2.156 41 E HA 0.250 4.600 4.350 0.000 0.000 0.279 41 E C 0.071 176.680 176.600 0.015 0.000 0.965 41 E CA -0.572 55.831 56.400 0.005 0.000 0.789 41 E CB 1.749 31.449 29.700 0.001 0.000 1.098 41 E HN 0.338 nan 8.360 nan 0.000 0.397 54 I N -0.901 119.666 120.570 -0.006 0.000 5.251 54 I HA 0.050 4.220 4.170 0.000 0.000 0.340 54 I C 1.413 177.526 176.117 -0.007 0.000 1.201 54 I CA -0.126 61.170 61.300 -0.006 0.000 1.500 54 I CB 0.449 38.446 38.000 -0.004 0.000 1.636 54 I HN 0.134 nan 8.210 nan 0.000 0.561 55 I N 1.478 122.044 120.570 -0.008 0.000 2.235 55 I HA -0.174 3.996 4.170 0.000 0.000 0.241 55 I C 2.489 178.597 176.117 -0.015 0.000 1.085 55 I CA 1.277 62.571 61.300 -0.010 0.000 1.378 55 I CB -0.277 37.717 38.000 -0.009 0.000 1.076 55 I HN 0.109 nan 8.210 nan 0.000 0.415 56 K N 0.981 121.372 120.400 -0.015 0.000 2.113 56 K HA -0.244 4.076 4.320 0.000 0.000 0.208 56 K C 1.555 178.144 176.600 -0.017 0.000 1.047 56 K CA 1.881 58.157 56.287 -0.019 0.000 0.928 56 K CB -0.059 32.432 32.500 -0.016 0.000 0.716 56 K HN 0.314 nan 8.250 nan 0.000 0.446 57 D N -0.012 120.380 120.400 -0.013 0.000 2.234 57 D HA -0.111 4.529 4.640 0.000 0.000 0.205 57 D C 1.705 177.998 176.300 -0.012 0.000 0.962 57 D CA 0.816 54.809 54.000 -0.012 0.000 0.855 57 D CB 0.178 40.972 40.800 -0.009 0.000 0.951 57 D HN 0.278 nan 8.370 nan 0.000 0.500 58 K N 1.142 121.535 120.400 -0.012 0.000 2.116 58 K HA -0.073 4.247 4.320 0.000 0.000 0.203 58 K C 1.714 178.306 176.600 -0.014 0.000 1.052 58 K CA 0.767 57.048 56.287 -0.011 0.000 0.952 58 K CB 0.264 32.758 32.500 -0.010 0.000 0.729 58 K HN 0.019 nan 8.250 nan 0.000 0.446 59 E N -0.421 119.768 120.200 -0.019 0.000 2.204 59 E HA -0.110 4.240 4.350 0.000 0.000 0.194 59 E C 1.896 178.483 176.600 -0.023 0.000 0.989 59 E CA 0.847 57.233 56.400 -0.025 0.000 0.824 59 E CB -0.025 29.653 29.700 -0.036 0.000 0.756 59 E HN 0.499 nan 8.360 nan 0.000 0.477 60 G N 1.957 110.745 108.800 -0.020 0.000 2.414 60 G HA2 -0.252 3.708 3.960 0.000 0.000 0.215 60 G HA3 -0.252 3.708 3.960 0.000 0.000 0.215 60 G C 1.244 176.135 174.900 -0.014 0.000 1.188 60 G CA 0.795 45.884 45.100 -0.018 0.000 0.783 60 G HN 0.126 nan 8.290 nan 0.000 0.537 61 D N 0.229 120.622 120.400 -0.012 0.000 2.218 61 D HA -0.072 4.569 4.640 0.000 0.000 0.204 61 D C 2.516 178.811 176.300 -0.009 0.000 0.976 61 D CA 0.649 54.644 54.000 -0.010 0.000 0.853 61 D CB -0.012 40.783 40.800 -0.008 0.000 0.939 61 D HN 0.149 nan 8.370 nan 0.000 0.481 62 R N 0.796 121.290 120.500 -0.011 0.000 2.073 62 R HA -0.046 4.294 4.340 0.000 0.000 0.234 62 R C 2.440 178.735 176.300 -0.009 0.000 1.134 62 R CA 0.792 56.886 56.100 -0.010 0.000 0.952 62 R CB -0.458 29.835 30.300 -0.013 0.000 0.850 62 R HN 0.136 nan 8.270 nan 0.000 0.433 63 I N 0.286 120.849 120.570 -0.011 0.000 2.127 63 I HA -0.318 3.852 4.170 0.000 0.000 0.241 63 I C 2.049 178.162 176.117 -0.007 0.000 1.075 63 I CA 1.338 62.633 61.300 -0.009 0.000 1.334 63 I CB -0.349 37.643 38.000 -0.013 0.000 1.040 63 I HN 0.202 nan 8.210 nan 0.000 0.405 64 L N 0.039 121.256 121.223 -0.009 0.000 2.129 64 L HA -0.226 4.114 4.340 0.000 0.000 0.212 64 L C 2.484 179.351 176.870 -0.005 0.000 1.087 64 L CA 1.117 55.952 54.840 -0.009 0.000 0.757 64 L CB -0.569 41.484 42.059 -0.010 0.000 0.896 64 L HN 0.205 nan 8.230 nan 0.000 0.434 65 S N -0.767 114.931 115.700 -0.004 0.000 2.507 65 S HA -0.045 4.425 4.470 0.000 0.000 0.235 65 S C 1.471 176.072 174.600 0.002 0.000 0.988 65 S CA 0.833 59.033 58.200 -0.001 0.000 0.944 65 S CB 0.008 63.208 63.200 -0.001 0.000 0.762 65 S HN 0.295 nan 8.310 nan 0.000 0.526 66 K N 0.732 121.133 120.400 0.002 0.000 2.373 66 K HA 0.358 4.678 4.320 0.000 0.000 0.202 66 K C -0.215 176.390 176.600 0.009 0.000 1.025 66 K CA 0.080 56.372 56.287 0.007 0.000 1.115 66 K CB 0.452 32.957 32.500 0.009 0.000 0.858 66 K HN 0.355 nan 8.250 nan 0.000 0.525 67 I N 1.426 121.998 120.570 0.004 0.000 2.382 67 I HA 0.100 4.270 4.170 0.000 0.000 0.285 67 I C 0.353 176.471 176.117 0.002 0.000 1.007 67 I CA -0.749 60.551 61.300 0.002 0.000 1.142 67 I CB 1.763 39.758 38.000 -0.008 0.000 1.289 67 I HN -0.122 nan 8.210 nan 0.000 0.453 68 S N 7.121 122.826 115.700 0.007 0.000 2.560 68 S HA 0.184 4.654 4.470 0.000 0.000 0.284 68 S C -1.441 173.163 174.600 0.006 0.000 1.327 68 S CA -0.753 57.453 58.200 0.009 0.000 1.055 68 S CB 0.884 64.094 63.200 0.016 0.000 0.868 68 S HN 0.399 nan 8.310 nan 0.000 0.506 69 P HA -0.063 nan 4.420 nan 0.000 0.219 69 P C 0.131 177.437 177.300 0.010 0.000 1.146 69 P CA 1.225 64.328 63.100 0.004 0.000 0.808 69 P CB -0.096 31.607 31.700 0.005 0.000 0.779 70 D N -2.100 118.310 120.400 0.017 0.000 2.388 70 D HA 0.294 4.934 4.640 0.000 0.000 0.221 70 D C 0.215 176.538 176.300 0.039 0.000 1.133 70 D CA -0.483 53.533 54.000 0.027 0.000 0.831 70 D CB -0.334 40.482 40.800 0.026 0.000 0.962 70 D HN 0.008 nan 8.370 nan 0.000 0.502 71 A N 0.458 123.296 122.820 0.031 0.000 2.304 71 A HA 0.346 4.666 4.320 0.000 0.000 0.301 71 A C -0.494 177.117 177.584 0.045 0.000 1.132 71 A CA -0.710 51.352 52.037 0.041 0.000 0.819 71 A CB 0.439 19.452 19.000 0.022 0.000 1.094 71 A HN 0.482 nan 8.150 nan 0.000 0.492 72 H N 2.463 121.516 119.070 -0.029 0.000 2.723 72 H HA 0.381 4.937 4.556 0.000 0.000 0.294 72 H C -1.147 174.122 175.328 -0.098 0.000 1.079 72 H CA -0.008 56.009 56.048 -0.053 0.000 1.411 72 H CB 0.615 30.344 29.762 -0.055 0.000 1.439 72 H HN 0.288 nan 8.280 nan 0.000 0.474 73 V N 8.486 128.118 119.914 -0.469 0.000 2.383 73 V HA 0.183 4.303 4.120 0.000 0.000 0.275 73 V C 0.548 176.363 176.094 -0.466 0.000 1.036 73 V CA -0.439 61.641 62.300 -0.367 0.000 0.889 73 V CB 1.003 32.703 31.823 -0.205 0.000 0.985 73 V HN 0.640 nan 8.190 nan 0.000 0.459 74 I N 4.939 125.271 120.570 -0.397 0.000 2.390 74 I HA 0.572 4.742 4.170 0.000 0.000 0.283 74 I C 0.469 176.513 176.117 -0.121 0.000 1.016 74 I CA -0.313 60.805 61.300 -0.303 0.000 1.151 74 I CB 1.466 39.188 38.000 -0.462 0.000 1.293 74 I HN 0.653 nan 8.210 nan 0.000 0.458 75 A N 6.929 129.719 122.820 -0.050 0.000 2.310 75 A HA 0.706 5.026 4.320 0.000 0.000 0.299 75 A C -0.664 176.963 177.584 0.073 0.000 1.147 75 A CA -0.449 51.597 52.037 0.015 0.000 0.818 75 A CB 0.650 19.645 19.000 -0.008 0.000 1.096 75 A HN 0.567 nan 8.150 nan 0.000 0.495 76 L N 1.745 123.019 121.223 0.086 0.000 2.290 76 L HA 0.608 4.948 4.340 0.000 0.000 0.284 76 L C 0.443 177.347 176.870 0.055 0.000 1.078 76 L CA 0.822 55.715 54.840 0.090 0.000 0.815 76 L CB 1.021 43.100 42.059 0.035 0.000 1.162 76 L HN 0.859 nan 8.230 nan 0.000 0.435 77 A N 3.707 126.568 122.820 0.068 0.000 2.513 77 A HA 0.461 4.781 4.320 0.000 0.000 0.296 77 A C 0.624 178.234 177.584 0.044 0.000 1.052 77 A CA -0.555 51.505 52.037 0.039 0.000 0.714 77 A CB 0.881 19.897 19.000 0.027 0.000 1.279 77 A HN 0.626 nan 8.150 nan 0.000 0.397 78 I N 0.776 121.354 120.570 0.013 0.000 2.756 78 I HA -0.074 4.096 4.170 0.000 0.000 0.262 78 I C 1.087 177.207 176.117 0.005 0.000 1.225 78 I CA 2.002 63.301 61.300 -0.002 0.000 1.472 78 I CB -0.746 37.222 38.000 -0.053 0.000 1.094 78 I HN 0.754 nan 8.210 nan 0.000 0.454 79 E N 1.982 122.187 120.200 0.009 0.000 2.394 79 E HA 0.260 4.610 4.350 0.000 0.000 0.191 79 E C 0.726 177.336 176.600 0.017 0.000 1.044 79 E CA -0.008 56.397 56.400 0.008 0.000 0.939 79 E CB -0.330 29.372 29.700 0.003 0.000 1.089 79 E HN 0.440 nan 8.360 nan 0.000 0.456 80 G N 0.673 109.492 108.800 0.032 0.000 2.642 80 G HA2 0.338 4.298 3.960 0.000 0.000 0.291 80 G HA3 0.338 4.298 3.960 0.000 0.000 0.291 80 G C -0.292 174.630 174.900 0.037 0.000 1.345 80 G CA -0.775 44.348 45.100 0.039 0.000 1.043 80 G HN 0.034 nan 8.290 nan 0.000 0.528 84 T N -2.457 112.047 114.554 -0.083 0.000 2.910 84 T HA 0.299 4.650 4.350 0.000 0.000 0.279 84 T C 0.956 175.602 174.700 -0.091 0.000 0.989 84 T CA -0.442 61.607 62.100 -0.085 0.000 0.968 84 T CB 1.436 70.271 68.868 -0.054 0.000 1.135 84 T HN 0.355 nan 8.240 nan 0.000 0.562 85 S N 0.282 115.937 115.700 -0.075 0.000 2.382 85 S HA -0.087 4.383 4.470 0.000 0.000 0.228 85 S C 1.911 176.480 174.600 -0.052 0.000 1.027 85 S CA 1.419 59.585 58.200 -0.058 0.000 0.991 85 S CB -0.539 62.649 63.200 -0.020 0.000 0.823 85 S HN 0.806 nan 8.310 nan 0.000 0.469 86 E N 1.454 121.626 120.200 -0.047 0.000 2.072 86 E HA -0.107 4.243 4.350 0.000 0.000 0.191 86 E C 2.072 178.637 176.600 -0.060 0.000 0.985 86 E CA 1.056 57.425 56.400 -0.050 0.000 0.801 86 E CB -0.198 29.478 29.700 -0.040 0.000 0.750 86 E HN 0.580 nan 8.360 nan 0.000 0.452 87 E N 0.290 120.456 120.200 -0.056 0.000 2.153 87 E HA -0.141 4.210 4.350 0.000 0.000 0.194 87 E C 2.082 178.647 176.600 -0.058 0.000 0.988 87 E CA 0.520 56.886 56.400 -0.056 0.000 0.811 87 E CB -0.075 29.596 29.700 -0.048 0.000 0.746 87 E HN 0.239 nan 8.360 nan 0.000 0.466 88 L N 0.510 121.700 121.223 -0.055 0.000 2.072 88 L HA 0.006 4.346 4.340 0.000 0.000 0.205 88 L C 1.627 178.456 176.870 -0.067 0.000 1.079 88 L CA 0.609 55.429 54.840 -0.034 0.000 0.752 88 L CB -0.120 41.926 42.059 -0.021 0.000 0.906 88 L HN 0.020 nan 8.230 nan 0.000 0.436 89 A N -1.012 121.753 122.820 -0.092 0.000 2.728 89 A HA -0.002 4.318 4.320 0.000 0.000 0.258 89 A C 0.539 178.038 177.584 -0.141 0.000 1.454 89 A CA 0.727 52.679 52.037 -0.142 0.000 1.146 89 A CB -0.436 18.488 19.000 -0.128 0.000 0.985 89 A HN 0.568 nan 8.150 nan 0.000 0.603 90 D N -2.634 117.687 120.400 -0.132 0.000 1.924 90 D HA -0.036 4.604 4.640 0.000 0.000 0.371 90 D C 1.655 177.864 176.300 -0.152 0.000 1.086 90 D CA 1.167 55.089 54.000 -0.130 0.000 0.982 90 D CB -0.018 40.722 40.800 -0.099 0.000 1.872 90 D HN 0.127 nan 8.370 nan 0.000 0.543 91 T N 0.745 115.221 114.554 -0.130 0.000 2.737 91 T HA 0.005 4.355 4.350 0.000 0.000 0.265 91 T C 1.979 176.573 174.700 -0.177 0.000 1.038 91 T CA 1.143 63.158 62.100 -0.143 0.000 1.144 91 T CB -0.183 68.643 68.868 -0.070 0.000 0.866 91 T HN 0.183 nan 8.240 nan 0.000 0.434 92 I N 1.128 121.606 120.570 -0.153 0.000 2.493 92 I HA -0.132 4.038 4.170 0.000 0.000 0.254 92 I C 2.353 178.326 176.117 -0.241 0.000 1.160 92 I CA 0.972 62.160 61.300 -0.187 0.000 1.445 92 I CB -0.295 37.555 38.000 -0.251 0.000 1.086 92 I HN 0.135 nan 8.210 nan 0.000 0.433 93 D N 1.174 121.430 120.400 -0.240 0.000 2.137 93 D HA -0.110 4.531 4.640 0.000 0.000 0.202 93 D C 2.168 178.354 176.300 -0.191 0.000 0.970 93 D CA 1.136 55.009 54.000 -0.211 0.000 0.837 93 D CB 0.138 40.827 40.800 -0.186 0.000 0.981 93 D HN 0.203 nan 8.370 nan 0.000 0.475 94 K N 0.004 120.258 120.400 -0.244 0.000 2.148 94 K HA -0.031 4.290 4.320 0.000 0.000 0.204 94 K C 2.272 178.632 176.600 -0.401 0.000 1.050 94 K CA 0.444 56.514 56.287 -0.361 0.000 0.942 94 K CB 0.014 32.225 32.500 -0.481 0.000 0.724 94 K HN 0.165 nan 8.250 nan 0.000 0.446 95 L N 0.428 121.460 121.223 -0.318 0.000 2.083 95 L HA -0.188 4.152 4.340 0.000 0.000 0.209 95 L C 2.556 179.372 176.870 -0.089 0.000 1.083 95 L CA 1.091 55.783 54.840 -0.246 0.000 0.752 95 L CB -0.588 41.313 42.059 -0.263 0.000 0.899 95 L HN 0.186 nan 8.230 nan 0.000 0.433 96 A N 0.279 123.051 122.820 -0.080 0.000 1.877 96 A HA -0.239 4.081 4.320 0.000 0.000 0.216 96 A C 2.473 180.072 177.584 0.025 0.000 1.186 96 A CA 2.367 54.395 52.037 -0.014 0.000 0.620 96 A CB -1.082 17.902 19.000 -0.026 0.000 0.822 96 A HN 0.498 nan 8.150 nan 0.000 0.443 97 T N -4.354 110.212 114.554 0.019 0.000 2.962 97 T HA -0.098 4.252 4.350 0.000 0.000 0.270 97 T C 1.350 176.196 174.700 0.244 0.000 1.088 97 T CA 1.220 63.378 62.100 0.097 0.000 1.127 97 T CB -0.446 68.472 68.868 0.083 0.000 0.883 97 T HN 0.359 nan 8.240 nan 0.000 0.493 98 Y N 1.732 122.004 120.300 -0.047 0.000 2.471 98 Y HA 0.440 4.990 4.550 0.000 0.000 0.286 98 Y C 2.030 177.911 175.900 -0.031 0.000 1.188 98 Y CA -1.100 56.974 58.100 -0.044 0.000 1.286 98 Y CB -0.566 37.855 38.460 -0.065 0.000 1.072 98 Y HN 0.457 nan 8.280 nan 0.000 0.517 99 G N 0.574 109.448 108.800 0.122 0.000 2.155 99 G HA2 -0.341 3.620 3.960 0.000 0.000 0.257 99 G HA3 -0.341 3.620 3.960 0.000 0.000 0.257 99 G C 0.441 175.378 174.900 0.063 0.000 0.983 99 G CA -0.043 45.098 45.100 0.068 0.000 0.676 99 G HN 0.346 nan 8.290 nan 0.000 0.528 100 K N 1.302 121.742 120.400 0.067 0.000 2.228 100 K HA 0.310 4.630 4.320 0.000 0.000 0.284 100 K C 1.753 178.385 176.600 0.053 0.000 1.088 100 K CA 0.399 56.718 56.287 0.053 0.000 0.941 100 K CB 0.501 33.011 32.500 0.018 0.000 1.158 100 K HN 0.439 nan 8.250 nan 0.000 0.438 101 S N 2.523 118.257 115.700 0.057 0.000 2.414 101 S HA -0.078 4.392 4.470 0.000 0.000 0.227 101 S C 0.512 175.155 174.600 0.071 0.000 1.022 101 S CA 0.521 58.758 58.200 0.062 0.000 0.958 101 S CB 0.052 63.284 63.200 0.052 0.000 0.797 101 S HN 0.394 nan 8.310 nan 0.000 0.493 102 K N 1.670 122.111 120.400 0.068 0.000 2.334 102 K HA 0.582 4.902 4.320 0.000 0.000 0.265 102 K C -1.649 174.999 176.600 0.081 0.000 1.039 102 K CA -0.388 55.942 56.287 0.071 0.000 0.920 102 K CB 1.941 34.474 32.500 0.055 0.000 1.160 102 K HN 0.039 nan 8.250 nan 0.000 0.451 103 V N 2.843 122.812 119.914 0.092 0.000 2.417 103 V HA 0.295 4.416 4.120 0.000 0.000 0.291 103 V C -0.200 175.925 176.094 0.053 0.000 1.024 103 V CA -0.646 61.698 62.300 0.074 0.000 0.861 103 V CB 1.843 33.720 31.823 0.091 0.000 0.985 103 V HN 0.700 nan 8.190 nan 0.000 0.436 104 T N 5.601 120.135 114.554 -0.033 0.000 2.792 104 T HA 0.623 4.973 4.350 0.000 0.000 0.280 104 T C -0.726 173.919 174.700 -0.093 0.000 0.990 104 T CA -0.110 61.989 62.100 -0.002 0.000 0.960 104 T CB 0.698 69.564 68.868 -0.003 0.000 0.939 104 T HN 0.294 nan 8.240 nan 0.000 0.439 105 F N 2.235 122.210 119.950 0.042 0.000 2.421 105 F HA 0.597 5.125 4.527 0.000 0.000 0.337 105 F C 0.223 176.029 175.800 0.011 0.000 1.105 105 F CA -0.741 57.280 58.000 0.035 0.000 1.049 105 F CB 1.593 40.623 39.000 0.050 0.000 1.139 105 F HN 0.242 nan 8.300 nan 0.000 0.479 106 V N 6.322 126.334 119.914 0.162 0.000 2.483 106 V HA 0.604 4.724 4.120 0.000 0.000 0.297 106 V C -0.905 175.229 176.094 0.066 0.000 1.027 106 V CA -0.487 61.863 62.300 0.084 0.000 0.855 106 V CB 1.152 32.992 31.823 0.028 0.000 0.995 106 V HN 0.629 nan 8.190 nan 0.000 0.424 107 I N 7.210 127.806 120.570 0.043 0.000 2.362 107 I HA 0.598 4.768 4.170 0.000 0.000 0.289 107 I C 1.082 177.189 176.117 -0.017 0.000 0.994 107 I CA -0.333 60.977 61.300 0.017 0.000 1.158 107 I CB 1.616 39.625 38.000 0.015 0.000 1.315 107 I HN 0.734 nan 8.210 nan 0.000 0.451 108 G N 3.751 112.534 108.800 -0.030 0.000 2.621 108 G HA2 0.539 4.499 3.960 0.000 0.000 0.271 108 G HA3 0.539 4.499 3.960 0.000 0.000 0.271 108 G C 0.259 175.054 174.900 -0.175 0.000 1.236 108 G CA -0.214 44.840 45.100 -0.076 0.000 0.958 108 G HN 0.710 nan 8.290 nan 0.000 0.512 109 G N -1.395 107.251 108.800 -0.255 0.000 2.606 109 G HA2 0.369 4.329 3.960 0.000 0.000 0.262 109 G HA3 0.369 4.329 3.960 0.000 0.000 0.262 109 G C 1.327 176.092 174.900 -0.224 0.000 1.394 109 G CA 0.607 45.388 45.100 -0.531 0.000 1.044 109 G HN 0.528 nan 8.290 nan 0.000 0.553 110 S N -0.621 115.018 115.700 -0.101 0.000 2.383 110 S HA -0.110 4.361 4.470 0.000 0.000 0.229 110 S C 2.421 177.032 174.600 0.019 0.000 1.030 110 S CA 0.998 59.241 58.200 0.073 0.000 1.002 110 S CB -0.399 62.865 63.200 0.106 0.000 0.829 110 S HN 0.371 nan 8.310 nan 0.000 0.467 111 L N 0.371 121.583 121.223 -0.017 0.000 1.961 111 L HA 0.111 4.451 4.340 0.000 0.000 0.210 111 L C 1.587 178.448 176.870 -0.015 0.000 1.072 111 L CA 1.122 55.954 54.840 -0.014 0.000 0.749 111 L CB -0.909 41.136 42.059 -0.023 0.000 0.889 111 L HN 0.568 nan 8.230 nan 0.000 0.432 112 G N -1.389 107.393 108.800 -0.031 0.000 2.302 112 G HA2 0.068 4.028 3.960 0.000 0.000 0.276 112 G HA3 0.068 4.028 3.960 0.000 0.000 0.276 112 G C -1.657 173.226 174.900 -0.028 0.000 1.316 112 G CA -0.906 44.180 45.100 -0.023 0.000 0.988 112 G HN 0.004 nan 8.290 nan 0.000 0.479 113 L N 1.508 122.720 121.223 -0.019 0.000 2.322 113 L HA 0.611 4.951 4.340 0.000 0.000 0.281 113 L C 1.234 178.096 176.870 -0.015 0.000 1.014 113 L CA -0.615 54.214 54.840 -0.018 0.000 0.815 113 L CB 1.856 43.907 42.059 -0.014 0.000 1.247 113 L HN 0.909 nan 8.230 nan 0.000 0.421 114 S N 0.198 115.888 115.700 -0.016 0.000 2.608 114 S HA 0.096 4.566 4.470 0.000 0.000 0.261 114 S C 0.632 175.225 174.600 -0.012 0.000 1.314 114 S CA -0.616 57.577 58.200 -0.013 0.000 0.992 114 S CB 0.940 64.132 63.200 -0.013 0.000 0.935 114 S HN 0.618 nan 8.310 nan 0.000 0.564 115 D N 1.393 121.787 120.400 -0.010 0.000 2.123 115 D HA -0.108 4.532 4.640 0.000 0.000 0.196 115 D C 2.210 178.503 176.300 -0.011 0.000 0.992 115 D CA 2.118 56.112 54.000 -0.009 0.000 0.833 115 D CB -1.173 39.622 40.800 -0.008 0.000 0.954 115 D HN 0.875 nan 8.370 nan 0.000 0.455 116 T N -0.936 113.611 114.554 -0.011 0.000 2.849 116 T HA -0.058 4.292 4.350 0.000 0.000 0.270 116 T C 1.453 176.144 174.700 -0.016 0.000 1.066 116 T CA 0.419 62.512 62.100 -0.012 0.000 1.130 116 T CB -0.402 68.460 68.868 -0.011 0.000 0.864 116 T HN -0.097 nan 8.240 nan 0.000 0.481 120 R N 2.618 123.100 120.500 -0.029 0.000 2.093 120 R HA 0.211 4.551 4.340 0.000 0.000 0.224 120 R C 0.387 176.652 176.300 -0.059 0.000 1.101 120 R CA 1.361 57.438 56.100 -0.037 0.000 0.979 120 R CB -0.363 29.917 30.300 -0.034 0.000 0.877 120 R HN 0.155 nan 8.270 nan 0.000 0.441 121 A N 1.619 124.400 122.820 -0.065 0.000 2.573 121 A HA -0.039 4.281 4.320 0.000 0.000 0.250 121 A C 0.125 177.641 177.584 -0.113 0.000 1.049 121 A CA 0.530 52.508 52.037 -0.098 0.000 0.767 121 A CB -0.023 18.934 19.000 -0.071 0.000 0.965 121 A HN 0.499 nan 8.150 nan 0.000 0.514 122 D N 0.837 121.118 120.400 -0.198 0.000 2.347 122 D HA 0.030 4.670 4.640 0.000 0.000 0.213 122 D C 0.594 176.814 176.300 -0.134 0.000 0.985 122 D CA 1.146 55.038 54.000 -0.180 0.000 0.879 122 D CB 0.497 41.112 40.800 -0.308 0.000 0.919 122 D HN 0.849 nan 8.370 nan 0.000 0.526 123 E N 0.006 120.108 120.200 -0.162 0.000 2.390 123 E HA 0.267 4.617 4.350 0.000 0.000 0.280 123 E C -1.533 175.040 176.600 -0.045 0.000 0.992 123 E CA -0.679 55.681 56.400 -0.067 0.000 0.790 123 E CB 1.718 31.404 29.700 -0.022 0.000 1.248 123 E HN -0.286 nan 8.360 nan 0.000 0.447 124 K N 2.789 123.191 120.400 0.003 0.000 2.323 124 K HA 0.491 4.811 4.320 0.000 0.000 0.259 124 K C -0.977 175.666 176.600 0.072 0.000 0.947 124 K CA -0.630 55.675 56.287 0.029 0.000 0.819 124 K CB 1.681 34.195 32.500 0.023 0.000 1.109 124 K HN 0.380 nan 8.250 nan 0.000 0.429 125 L N 1.804 123.103 121.223 0.126 0.000 2.329 125 L HA 0.431 4.771 4.340 0.000 0.000 0.279 125 L C -0.768 176.247 176.870 0.243 0.000 1.014 125 L CA -0.425 54.538 54.840 0.206 0.000 0.814 125 L CB 1.972 44.238 42.059 0.346 0.000 1.257 125 L HN 0.611 nan 8.230 nan 0.000 0.424 126 S N 2.504 118.338 115.700 0.224 0.000 2.500 126 S HA 0.474 4.944 4.470 0.000 0.000 0.301 126 S C 0.103 174.883 174.600 0.301 0.000 1.092 126 S CA -0.472 57.863 58.200 0.224 0.000 1.030 126 S CB 1.043 64.302 63.200 0.097 0.000 1.031 126 S HN 0.550 nan 8.310 nan 0.000 0.483 127 F N 2.599 122.580 119.950 0.051 0.000 2.717 127 F HA 0.378 4.905 4.527 0.000 0.000 0.295 127 F C 1.253 177.107 175.800 0.090 0.000 1.117 127 F CA 0.133 58.197 58.000 0.106 0.000 1.361 127 F CB 0.899 40.024 39.000 0.208 0.000 1.112 127 F HN 0.607 nan 8.300 nan 0.000 0.594 128 S N -0.802 114.967 115.700 0.115 0.000 2.611 128 S HA 0.259 4.729 4.470 0.000 0.000 0.270 128 S C -1.221 173.313 174.600 -0.109 0.000 1.131 128 S CA -1.070 57.118 58.200 -0.020 0.000 0.826 128 S CB 0.956 64.095 63.200 -0.102 0.000 1.095 128 S HN -0.190 nan 8.310 nan 0.000 0.461 132 F N 1.907 121.875 119.950 0.030 0.000 2.522 132 F HA 0.575 5.102 4.527 0.000 0.000 0.324 132 F C -1.968 173.836 175.800 0.006 0.000 1.077 132 F CA -2.606 55.404 58.000 0.017 0.000 0.944 132 F CB 1.643 40.651 39.000 0.012 0.000 1.175 132 F HN 0.297 nan 8.300 nan 0.000 0.468 133 P HA 0.057 nan 4.420 nan 0.000 0.269 133 P C 0.026 177.338 177.300 0.021 0.000 1.209 133 P CA -0.001 63.125 63.100 0.044 0.000 0.776 133 P CB 0.413 32.091 31.700 -0.037 0.000 0.876 134 H N 0.687 119.781 119.070 0.040 0.000 2.387 134 H HA -0.196 4.360 4.556 0.000 0.000 0.299 134 H C 1.270 176.590 175.328 -0.013 0.000 1.099 134 H CA 1.616 57.671 56.048 0.011 0.000 1.315 134 H CB -0.613 29.151 29.762 0.003 0.000 1.380 134 H HN 0.341 nan 8.280 nan 0.000 0.513 135 Q N 0.568 120.170 119.800 -0.329 0.000 2.079 135 Q HA 0.072 4.412 4.340 0.000 0.000 0.200 135 Q C 0.961 176.888 176.000 -0.121 0.000 0.974 135 Q CA 0.844 56.545 55.803 -0.171 0.000 0.840 135 Q CB -0.174 28.412 28.738 -0.254 0.000 0.898 135 Q HN 0.453 nan 8.270 nan 0.000 0.430 139 L N 1.931 123.101 121.223 -0.088 0.000 2.093 139 L HA 0.142 4.482 4.340 0.000 0.000 0.208 139 L C 1.761 178.565 176.870 -0.110 0.000 1.085 139 L CA 1.711 56.510 54.840 -0.068 0.000 0.755 139 L CB -0.171 41.867 42.059 -0.036 0.000 0.904 139 L HN 0.346 nan 8.230 nan 0.000 0.435 140 I N -1.307 119.193 120.570 -0.116 0.000 2.252 140 I HA -0.249 3.921 4.170 0.000 0.000 0.245 140 I C 2.309 178.403 176.117 -0.038 0.000 1.102 140 I CA 0.890 62.146 61.300 -0.072 0.000 1.385 140 I CB -0.414 37.560 38.000 -0.042 0.000 1.064 140 I HN 0.317 nan 8.210 nan 0.000 0.414 141 L N 0.741 121.857 121.223 -0.179 0.000 1.989 141 L HA -0.168 4.172 4.340 0.000 0.000 0.211 141 L C 2.462 179.241 176.870 -0.152 0.000 1.071 141 L CA 1.905 56.626 54.840 -0.200 0.000 0.749 141 L CB -0.610 41.237 42.059 -0.353 0.000 0.890 141 L HN -0.016 nan 8.230 nan 0.000 0.431 142 V N 0.172 119.994 119.914 -0.154 0.000 2.255 142 V HA -0.298 3.822 4.120 0.000 0.000 0.247 142 V C 2.724 178.725 176.094 -0.155 0.000 1.051 142 V CA 2.085 64.321 62.300 -0.107 0.000 1.018 142 V CB -0.967 30.829 31.823 -0.045 0.000 0.641 142 V HN 0.610 nan 8.190 nan 0.000 0.445 143 E N 0.159 120.130 120.200 -0.382 0.000 2.058 143 E HA -0.311 4.039 4.350 0.000 0.000 0.194 143 E C 2.265 178.773 176.600 -0.154 0.000 0.997 143 E CA 2.097 58.095 56.400 -0.670 0.000 0.801 143 E CB -0.127 29.121 29.700 -0.753 0.000 0.746 143 E HN 0.610 nan 8.360 nan 0.000 0.450 144 Q N 0.495 120.277 119.800 -0.030 0.000 2.084 144 Q HA -0.040 4.300 4.340 0.000 0.000 0.202 144 Q C 2.297 178.341 176.000 0.074 0.000 0.978 144 Q CA 1.425 57.268 55.803 0.067 0.000 0.844 144 Q CB -0.285 28.555 28.738 0.170 0.000 0.898 144 Q HN 0.400 nan 8.270 nan 0.000 0.426 145 I N -0.584 120.023 120.570 0.063 0.000 2.361 145 I HA -0.280 3.890 4.170 0.000 0.000 0.251 145 I C 1.851 178.139 176.117 0.286 0.000 1.133 145 I CA 1.191 62.581 61.300 0.151 0.000 1.413 145 I CB -0.293 37.766 38.000 0.098 0.000 1.073 145 I HN 0.300 nan 8.210 nan 0.000 0.424 146 Y N 1.640 121.982 120.300 0.070 0.000 2.184 146 Y HA -0.195 4.355 4.550 0.000 0.000 0.290 146 Y C 2.770 178.652 175.900 -0.031 0.000 1.129 146 Y CA 1.425 59.559 58.100 0.056 0.000 1.144 146 Y CB -0.244 38.217 38.460 0.001 0.000 0.995 146 Y HN -0.085 nan 8.280 nan 0.000 0.513 147 R N 0.438 120.933 120.500 -0.009 0.000 2.127 147 R HA -0.194 4.146 4.340 0.000 0.000 0.238 147 R C 2.170 178.418 176.300 -0.086 0.000 1.134 147 R CA 1.330 57.396 56.100 -0.056 0.000 0.975 147 R CB -0.469 29.925 30.300 0.158 0.000 0.865 147 R HN 0.489 nan 8.270 nan 0.000 0.447 148 A N -0.081 122.709 122.820 -0.050 0.000 1.897 148 A HA -0.070 4.250 4.320 0.000 0.000 0.215 148 A C 1.862 179.314 177.584 -0.220 0.000 1.181 148 A CA 0.853 52.822 52.037 -0.113 0.000 0.620 148 A CB -0.571 18.368 19.000 -0.102 0.000 0.821 148 A HN 0.371 nan 8.150 nan 0.000 0.443 149 F N 0.165 119.964 119.950 -0.251 0.000 2.293 149 F HA -0.117 4.410 4.527 0.000 0.000 0.300 149 F C 2.570 178.071 175.800 -0.498 0.000 1.086 149 F CA 1.091 58.875 58.000 -0.359 0.000 1.375 149 F CB 0.031 38.800 39.000 -0.384 0.000 1.045 149 F HN 0.079 nan 8.300 nan 0.000 0.516 150 R N 0.277 120.562 120.500 -0.359 0.000 2.062 150 R HA -0.056 4.284 4.340 0.000 0.000 0.229 150 R C 2.286 178.475 176.300 -0.184 0.000 1.128 150 R CA 1.264 57.153 56.100 -0.351 0.000 0.960 150 R CB -1.107 28.948 30.300 -0.409 0.000 0.855 150 R HN 0.328 nan 8.270 nan 0.000 0.432 151 I N 1.563 122.050 120.570 -0.139 0.000 2.226 151 I HA -0.256 3.914 4.170 0.000 0.000 0.245 151 I C 1.724 177.770 176.117 -0.119 0.000 1.100 151 I CA 1.052 62.297 61.300 -0.091 0.000 1.374 151 I CB -0.422 37.536 38.000 -0.070 0.000 1.057 151 I HN 0.097 nan 8.210 nan 0.000 0.413 152 N N 0.965 119.562 118.700 -0.173 0.000 2.166 152 N HA -0.078 4.662 4.740 0.000 0.000 0.186 152 N C 1.190 176.616 175.510 -0.140 0.000 1.019 152 N CA 1.017 53.961 53.050 -0.177 0.000 0.856 152 N CB -0.114 38.215 38.487 -0.264 0.000 0.993 152 N HN 0.382 nan 8.380 nan 0.000 0.426 153 R N -1.100 119.305 120.500 -0.158 0.000 2.542 153 R HA 0.401 4.742 4.340 0.000 0.000 0.227 153 R C 1.423 177.675 176.300 -0.081 0.000 1.257 153 R CA -0.020 56.007 56.100 -0.123 0.000 1.053 153 R CB -0.132 30.061 30.300 -0.179 0.000 1.463 153 R HN 0.068 nan 8.270 nan 0.000 0.550 154 G N -0.214 108.556 108.800 -0.051 0.000 3.126 154 G HA2 0.010 3.970 3.960 0.000 0.000 0.224 154 G HA3 0.010 3.970 3.960 0.000 0.000 0.224 154 G C -0.291 174.605 174.900 -0.007 0.000 1.142 154 G CA -0.172 44.914 45.100 -0.023 0.000 0.759 154 G HN 0.418 nan 8.290 nan 0.000 0.550 155 E N 2.409 122.599 120.200 -0.016 0.000 2.417 155 E HA 0.164 4.514 4.350 0.000 0.000 0.261 155 E C -2.089 174.541 176.600 0.049 0.000 1.000 155 E CA -1.264 55.149 56.400 0.021 0.000 0.919 155 E CB 0.880 30.589 29.700 0.015 0.000 0.955 155 E HN 0.213 nan 8.360 nan 0.000 0.455 156 P HA 0.087 nan 4.420 nan 0.000 0.279 156 P C -1.277 176.157 177.300 0.223 0.000 1.239 156 P CA 0.043 63.210 63.100 0.112 0.000 0.789 156 P CB 0.685 32.433 31.700 0.081 0.000 0.933 157 Y N 0.000 120.326 120.300 0.043 0.000 2.660 157 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 157 Y CA 0.000 58.148 58.100 0.081 0.000 1.940 157 Y CB 0.000 38.527 38.460 0.111 0.000 1.050 157 Y HN 0.000 nan 8.280 nan 0.000 0.758