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 2xce_1_B DATA FIRST_RESID 2 DATA SEQUENCE TMQIKIKYLD ETQTRISKIE QGDWIDLRAA EDVTIKKDEF KLVPLGVAME DATA SEQUENCE LPEGYEAHVV PRSSTYKNFG VIQTNSMGVI DESYKGDNDF WFFPAYALRD DATA SEQUENCE TEIKKGDRIC QFRIMKKMPA VELVEVEHL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.671 174.700 -0.048 0.000 1.109 2 T CA 0.000 62.079 62.100 -0.034 0.000 1.349 2 T CB 0.000 68.852 68.868 -0.026 0.000 0.612 3 M N 2.679 122.236 119.600 -0.072 0.000 2.245 3 M HA 0.318 4.797 4.480 -0.001 0.000 0.344 3 M C -0.336 175.910 176.300 -0.090 0.000 1.170 3 M CA 0.599 55.835 55.300 -0.106 0.000 1.135 3 M CB 0.824 33.311 32.600 -0.188 0.000 1.574 3 M HN 0.283 nan 8.290 nan 0.000 0.452 4 Q N 3.834 123.584 119.800 -0.082 0.000 2.312 4 Q HA 0.578 4.918 4.340 -0.001 0.000 0.263 4 Q C -1.274 174.690 176.000 -0.060 0.000 0.995 4 Q CA -0.534 55.234 55.803 -0.059 0.000 0.853 4 Q CB 2.411 31.124 28.738 -0.043 0.000 1.300 4 Q HN 0.640 nan 8.270 nan 0.000 0.448 5 I N 2.485 123.029 120.570 -0.043 0.000 2.362 5 I HA 0.298 4.468 4.170 -0.001 0.000 0.289 5 I C -0.192 175.896 176.117 -0.049 0.000 0.994 5 I CA -0.677 60.602 61.300 -0.034 0.000 1.158 5 I CB 1.285 39.286 38.000 0.002 0.000 1.315 5 I HN 0.264 nan 8.210 nan 0.000 0.451 6 K N 6.742 127.105 120.400 -0.061 0.000 2.205 6 K HA 0.568 4.888 4.320 -0.001 0.000 0.279 6 K C -0.772 175.745 176.600 -0.138 0.000 1.027 6 K CA -0.474 55.766 56.287 -0.079 0.000 0.932 6 K CB 2.245 34.703 32.500 -0.070 0.000 1.032 6 K HN 0.516 nan 8.250 nan 0.000 0.466 7 I N 1.989 122.460 120.570 -0.165 0.000 2.498 7 I HA 0.213 4.382 4.170 -0.001 0.000 0.290 7 I C -1.058 174.874 176.117 -0.309 0.000 1.032 7 I CA -0.651 60.464 61.300 -0.309 0.000 1.073 7 I CB 1.347 39.118 38.000 -0.382 0.000 1.251 7 I HN 0.449 nan 8.210 nan 0.000 0.426 8 K N 6.798 126.971 120.400 -0.379 0.000 2.244 8 K HA 0.397 4.717 4.320 -0.001 0.000 0.260 8 K C -1.811 174.612 176.600 -0.295 0.000 0.951 8 K CA -0.455 55.685 56.287 -0.245 0.000 0.826 8 K CB 1.201 33.583 32.500 -0.196 0.000 1.108 8 K HN 0.511 nan 8.250 nan 0.000 0.433 9 Y N 2.521 122.847 120.300 0.044 0.000 2.376 9 Y HA 0.090 4.640 4.550 -0.001 0.000 0.325 9 Y C 1.221 177.216 175.900 0.159 0.000 1.199 9 Y CA -0.605 57.543 58.100 0.080 0.000 1.206 9 Y CB 1.246 39.709 38.460 0.005 0.000 1.229 9 Y HN 0.573 nan 8.280 nan 0.000 0.480 10 L N 1.160 122.516 121.223 0.221 0.000 2.056 10 L HA -0.037 4.302 4.340 -0.001 0.000 0.207 10 L C -0.009 176.853 176.870 -0.012 0.000 1.078 10 L CA 1.936 56.727 54.840 -0.081 0.000 0.749 10 L CB -0.418 41.401 42.059 -0.400 0.000 0.901 10 L HN 0.921 nan 8.230 nan 0.000 0.433 11 D N -4.344 116.072 120.400 0.027 0.000 2.759 11 D HA 0.193 4.833 4.640 -0.001 0.000 0.321 11 D C 0.426 176.731 176.300 0.008 0.000 1.267 11 D CA -0.341 53.668 54.000 0.015 0.000 0.933 11 D CB 0.239 41.023 40.800 -0.027 0.000 1.431 11 D HN -0.120 nan 8.370 nan 0.000 0.504 12 E N -0.950 119.240 120.200 -0.016 0.000 2.268 12 E HA -0.028 4.322 4.350 -0.001 0.000 0.195 12 E C 1.671 178.229 176.600 -0.069 0.000 0.995 12 E CA 1.647 58.020 56.400 -0.044 0.000 0.836 12 E CB -0.643 29.037 29.700 -0.033 0.000 0.763 12 E HN 0.629 nan 8.360 nan 0.000 0.491 13 T N -1.460 113.060 114.554 -0.056 0.000 3.113 13 T HA -0.030 4.320 4.350 -0.001 0.000 0.256 13 T C 0.686 175.342 174.700 -0.074 0.000 1.131 13 T CA -0.173 61.891 62.100 -0.061 0.000 1.074 13 T CB -0.038 68.803 68.868 -0.046 0.000 0.944 13 T HN -0.123 nan 8.240 nan 0.000 0.516 14 Q N 2.218 121.969 119.800 -0.083 0.000 2.314 14 Q HA 0.236 4.575 4.340 -0.001 0.000 0.258 14 Q C -0.257 175.637 176.000 -0.177 0.000 0.954 14 Q CA 0.149 55.904 55.803 -0.082 0.000 0.890 14 Q CB 0.805 29.555 28.738 0.020 0.000 1.210 14 Q HN 0.198 nan 8.270 nan 0.000 0.410 15 T N 3.938 118.422 114.554 -0.116 0.000 2.769 15 T HA 0.123 4.472 4.350 -0.001 0.000 0.293 15 T C 0.385 174.978 174.700 -0.179 0.000 0.931 15 T CA -0.316 61.708 62.100 -0.127 0.000 1.139 15 T CB 0.086 68.919 68.868 -0.058 0.000 0.881 15 T HN 0.203 nan 8.240 nan 0.000 0.532 16 R N 2.750 123.070 120.500 -0.301 0.000 2.623 16 R HA 0.224 4.564 4.340 -0.001 0.000 0.271 16 R C 0.334 176.614 176.300 -0.032 0.000 1.043 16 R CA -0.310 55.586 56.100 -0.340 0.000 1.083 16 R CB -0.091 30.009 30.300 -0.335 0.000 0.974 16 R HN 0.603 nan 8.270 nan 0.000 0.436 17 I N 2.468 123.125 120.570 0.146 0.000 2.598 17 I HA -0.059 4.110 4.170 -0.001 0.000 0.284 17 I C 0.533 176.694 176.117 0.074 0.000 1.140 17 I CA 0.397 61.774 61.300 0.128 0.000 1.420 17 I CB 0.405 38.505 38.000 0.168 0.000 1.387 17 I HN 0.669 nan 8.210 nan 0.000 0.553 18 S N 6.448 122.175 115.700 0.045 0.000 2.681 18 S HA 0.301 4.771 4.470 -0.001 0.000 0.270 18 S C -0.167 174.447 174.600 0.023 0.000 1.209 18 S CA -1.167 57.047 58.200 0.024 0.000 0.988 18 S CB 0.819 64.028 63.200 0.014 0.000 1.006 18 S HN 0.550 nan 8.310 nan 0.000 0.558 19 K N 1.574 121.982 120.400 0.013 0.000 2.484 19 K HA 0.077 4.397 4.320 -0.001 0.000 0.280 19 K C 0.131 176.735 176.600 0.007 0.000 1.013 19 K CA 0.151 56.443 56.287 0.008 0.000 1.029 19 K CB -0.560 31.942 32.500 0.004 0.000 0.902 19 K HN 0.744 nan 8.250 nan 0.000 0.481 20 I N -1.019 119.552 120.570 0.001 0.000 2.664 20 I HA 0.323 4.493 4.170 -0.001 0.000 0.308 20 I C 0.002 176.116 176.117 -0.005 0.000 0.984 20 I CA -1.040 60.257 61.300 -0.004 0.000 1.213 20 I CB 1.000 38.987 38.000 -0.022 0.000 1.379 20 I HN 0.665 nan 8.210 nan 0.000 0.501 21 E N 3.666 123.865 120.200 -0.002 0.000 2.130 21 E HA 0.118 4.468 4.350 -0.001 0.000 0.284 21 E C -0.597 176.000 176.600 -0.006 0.000 1.018 21 E CA -0.581 55.820 56.400 0.001 0.000 0.817 21 E CB 0.745 30.452 29.700 0.011 0.000 1.078 21 E HN 0.469 nan 8.360 nan 0.000 0.396 22 Q N 3.196 122.991 119.800 -0.009 0.000 2.269 22 Q HA 0.071 4.411 4.340 -0.001 0.000 0.300 22 Q C 0.869 176.861 176.000 -0.012 0.000 1.070 22 Q CA 0.831 56.623 55.803 -0.017 0.000 0.957 22 Q CB 0.727 29.456 28.738 -0.015 0.000 1.131 22 Q HN 0.994 nan 8.270 nan 0.000 0.377 23 G N 2.810 111.592 108.800 -0.030 0.000 2.284 23 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.230 23 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.230 23 G C -0.330 174.573 174.900 0.004 0.000 1.021 23 G CA 0.026 45.113 45.100 -0.022 0.000 0.619 23 G HN 0.627 nan 8.290 nan 0.000 0.510 24 D N 0.766 121.184 120.400 0.030 0.000 2.382 24 D HA 0.421 5.061 4.640 -0.001 0.000 0.245 24 D C 0.809 177.170 176.300 0.102 0.000 1.120 24 D CA -0.313 53.752 54.000 0.109 0.000 0.890 24 D CB 0.299 41.150 40.800 0.085 0.000 1.201 24 D HN 0.285 nan 8.370 nan 0.000 0.433 25 W N 1.236 122.487 121.300 -0.082 0.000 2.226 25 W HA 0.131 4.791 4.660 -0.000 0.000 0.352 25 W C 0.579 177.008 176.519 -0.150 0.000 1.277 25 W CA -0.011 57.256 57.345 -0.130 0.000 1.305 25 W CB -0.067 29.370 29.460 -0.039 0.000 1.193 25 W HN 0.149 nan 8.180 nan 0.000 0.596 26 I N 2.833 123.373 120.570 -0.051 0.000 2.406 26 I HA 0.104 4.273 4.170 -0.001 0.000 0.290 26 I C -0.373 175.833 176.117 0.148 0.000 0.999 26 I CA -1.043 60.215 61.300 -0.070 0.000 1.124 26 I CB 1.123 38.912 38.000 -0.352 0.000 1.289 26 I HN 0.124 nan 8.210 nan 0.000 0.441 27 D N 6.821 127.321 120.400 0.166 0.000 2.345 27 D HA 0.469 5.109 4.640 -0.001 0.000 0.247 27 D C -0.342 176.088 176.300 0.216 0.000 1.108 27 D CA 0.171 54.290 54.000 0.197 0.000 0.894 27 D CB 1.270 42.150 40.800 0.133 0.000 1.203 27 D HN 0.252 nan 8.370 nan 0.000 0.430 28 L N 1.863 123.218 121.223 0.220 0.000 2.342 28 L HA 0.529 4.869 4.340 -0.001 0.000 0.271 28 L C 0.423 177.336 176.870 0.071 0.000 1.008 28 L CA -0.887 54.057 54.840 0.172 0.000 0.818 28 L CB 1.730 43.927 42.059 0.230 0.000 1.296 28 L HN 0.067 nan 8.230 nan 0.000 0.427 29 R N 1.362 121.884 120.500 0.036 0.000 2.589 29 R HA 0.641 4.980 4.340 -0.001 0.000 0.293 29 R C -0.383 175.885 176.300 -0.053 0.000 0.963 29 R CA -0.828 55.256 56.100 -0.026 0.000 0.905 29 R CB 1.886 32.181 30.300 -0.008 0.000 1.144 29 R HN 0.720 nan 8.270 nan 0.000 0.459 30 A N 1.681 124.431 122.820 -0.117 0.000 2.565 30 A HA 0.184 4.503 4.320 -0.001 0.000 0.237 30 A C 1.078 178.618 177.584 -0.073 0.000 1.053 30 A CA 0.601 52.573 52.037 -0.108 0.000 0.755 30 A CB 0.191 19.092 19.000 -0.165 0.000 0.980 30 A HN 0.960 nan 8.150 nan 0.000 0.506 31 A N 1.883 124.664 122.820 -0.065 0.000 2.178 31 A HA 0.345 4.664 4.320 -0.001 0.000 0.211 31 A C 0.721 178.269 177.584 -0.060 0.000 1.157 31 A CA 1.135 53.133 52.037 -0.065 0.000 0.780 31 A CB -0.231 18.707 19.000 -0.102 0.000 0.828 31 A HN 1.014 nan 8.150 nan 0.000 0.476 32 E N -1.015 119.153 120.200 -0.053 0.000 2.429 32 E HA 0.302 4.652 4.350 -0.001 0.000 0.280 32 E C -2.069 174.506 176.600 -0.041 0.000 1.068 32 E CA -1.030 55.344 56.400 -0.043 0.000 0.837 32 E CB 0.150 29.829 29.700 -0.036 0.000 1.357 32 E HN -0.068 nan 8.360 nan 0.000 0.455 33 D N 0.536 120.916 120.400 -0.033 0.000 2.424 33 D HA 0.332 4.971 4.640 -0.001 0.000 0.244 33 D C -0.687 175.600 176.300 -0.022 0.000 1.134 33 D CA 0.194 54.177 54.000 -0.029 0.000 0.881 33 D CB 1.403 42.191 40.800 -0.019 0.000 1.191 33 D HN 0.255 nan 8.370 nan 0.000 0.445 34 V N 2.437 122.338 119.914 -0.022 0.000 2.623 34 V HA 0.287 4.407 4.120 -0.001 0.000 0.304 34 V C 0.070 176.161 176.094 -0.006 0.000 1.054 34 V CA -0.754 61.539 62.300 -0.012 0.000 0.882 34 V CB 2.276 34.094 31.823 -0.009 0.000 1.002 34 V HN 0.476 nan 8.190 nan 0.000 0.424 35 T N 6.467 121.019 114.554 -0.004 0.000 2.767 35 T HA 0.711 5.060 4.350 -0.001 0.000 0.288 35 T C -0.301 174.398 174.700 -0.002 0.000 0.963 35 T CA -0.036 62.064 62.100 -0.000 0.000 1.019 35 T CB 0.527 69.394 68.868 -0.001 0.000 0.923 35 T HN 0.438 nan 8.240 nan 0.000 0.468 36 I N 2.961 123.533 120.570 0.003 0.000 2.478 36 I HA 0.376 4.545 4.170 -0.001 0.000 0.287 36 I C 0.122 176.233 176.117 -0.009 0.000 1.042 36 I CA -1.070 60.227 61.300 -0.006 0.000 1.067 36 I CB 1.928 39.930 38.000 0.003 0.000 1.233 36 I HN 0.304 nan 8.210 nan 0.000 0.431 37 K N 4.606 124.993 120.400 -0.021 0.000 2.237 37 K HA 0.232 4.551 4.320 -0.001 0.000 0.270 37 K C 0.017 176.591 176.600 -0.043 0.000 1.015 37 K CA -0.759 55.516 56.287 -0.020 0.000 0.949 37 K CB 1.108 33.599 32.500 -0.015 0.000 0.976 37 K HN 0.477 nan 8.250 nan 0.000 0.472 38 K N 2.312 122.700 120.400 -0.021 0.000 2.543 38 K HA -0.225 4.094 4.320 -0.001 0.000 0.279 38 K C -0.506 176.049 176.600 -0.075 0.000 1.001 38 K CA 0.938 57.211 56.287 -0.023 0.000 1.088 38 K CB 0.084 32.597 32.500 0.022 0.000 0.863 38 K HN 0.619 nan 8.250 nan 0.000 0.488 39 D N 1.607 121.895 120.400 -0.187 0.000 3.076 39 D HA -0.156 4.484 4.640 -0.001 0.000 0.218 39 D C -0.777 175.304 176.300 -0.365 0.000 1.156 39 D CA 1.207 55.044 54.000 -0.273 0.000 0.921 39 D CB -0.640 40.185 40.800 0.041 0.000 1.113 39 D HN 0.685 nan 8.370 nan 0.000 0.418 40 E N -0.601 119.379 120.200 -0.367 0.000 2.222 40 E HA 0.567 4.917 4.350 -0.001 0.000 0.267 40 E C -0.325 176.173 176.600 -0.170 0.000 0.963 40 E CA -0.779 55.513 56.400 -0.180 0.000 0.837 40 E CB 1.593 31.248 29.700 -0.074 0.000 1.183 40 E HN 0.026 nan 8.360 nan 0.000 0.403 41 F N 1.690 121.569 119.950 -0.119 0.000 2.493 41 F HA 0.524 5.051 4.527 -0.001 0.000 0.329 41 F C -0.955 174.855 175.800 0.017 0.000 1.126 41 F CA -0.704 57.295 58.000 -0.002 0.000 0.937 41 F CB 1.247 40.307 39.000 0.100 0.000 1.146 41 F HN 0.197 nan 8.300 nan 0.000 0.442 42 K N 5.313 125.424 120.400 -0.483 0.000 2.498 42 K HA 0.547 4.867 4.320 -0.001 0.000 0.254 42 K C -1.574 174.719 176.600 -0.511 0.000 0.933 42 K CA -0.539 55.456 56.287 -0.487 0.000 0.806 42 K CB 1.831 34.232 32.500 -0.165 0.000 1.301 42 K HN 0.713 nan 8.250 nan 0.000 0.432 43 L N 3.966 124.928 121.223 -0.435 0.000 2.385 43 L HA 0.257 4.597 4.340 -0.001 0.000 0.281 43 L C -0.433 176.512 176.870 0.125 0.000 1.106 43 L CA -0.873 53.882 54.840 -0.140 0.000 0.856 43 L CB 0.667 42.602 42.059 -0.206 0.000 1.186 43 L HN 0.285 nan 8.230 nan 0.000 0.453 44 V N 6.275 126.328 119.914 0.233 0.000 2.405 44 V HA 0.173 4.293 4.120 -0.001 0.000 0.264 44 V C -1.757 174.507 176.094 0.283 0.000 1.048 44 V CA -1.564 60.872 62.300 0.227 0.000 0.966 44 V CB 0.619 32.559 31.823 0.194 0.000 1.015 44 V HN 0.585 nan 8.190 nan 0.000 0.477 45 P HA 0.173 nan 4.420 nan 0.000 0.271 45 P C 0.310 177.540 177.300 -0.116 0.000 1.216 45 P CA -0.001 63.026 63.100 -0.122 0.000 0.771 45 P CB 1.164 32.792 31.700 -0.120 0.000 0.864 46 L N 1.582 122.705 121.223 -0.166 0.000 2.640 46 L HA 0.243 4.583 4.340 -0.001 0.000 0.230 46 L C 1.710 178.538 176.870 -0.071 0.000 1.123 46 L CA 0.554 55.364 54.840 -0.049 0.000 0.900 46 L CB -0.578 41.523 42.059 0.069 0.000 1.146 46 L HN 0.669 nan 8.230 nan 0.000 0.484 47 G N 1.451 110.171 108.800 -0.134 0.000 2.168 47 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.257 47 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.257 47 G C 0.158 175.090 174.900 0.054 0.000 0.997 47 G CA 0.425 45.467 45.100 -0.096 0.000 0.708 47 G HN 0.313 nan 8.290 nan 0.000 0.520 48 V N -3.675 116.254 119.914 0.026 0.000 2.789 48 V HA 1.000 5.120 4.120 -0.001 0.000 0.311 48 V C -0.026 175.852 176.094 -0.360 0.000 1.073 48 V CA -0.564 61.582 62.300 -0.257 0.000 0.921 48 V CB 1.892 33.359 31.823 -0.594 0.000 1.009 48 V HN 1.798 nan 8.190 nan 0.000 0.426 49 A N 5.205 127.678 122.820 -0.577 0.000 2.401 49 A HA 0.998 5.317 4.320 -0.001 0.000 0.310 49 A C -0.671 176.588 177.584 -0.541 0.000 1.075 49 A CA -0.818 50.830 52.037 -0.649 0.000 0.746 49 A CB 1.944 20.376 19.000 -0.947 0.000 1.277 49 A HN 0.998 nan 8.150 nan 0.000 0.425 50 M N 1.104 120.508 119.600 -0.327 0.000 2.501 50 M HA 0.363 4.843 4.480 -0.001 0.000 0.293 50 M C -0.675 175.590 176.300 -0.058 0.000 1.192 50 M CA -0.255 54.911 55.300 -0.224 0.000 0.886 50 M CB 2.571 35.010 32.600 -0.269 0.000 1.710 50 M HN 0.850 nan 8.290 nan 0.000 0.457 51 E N 3.600 123.759 120.200 -0.068 0.000 2.055 51 E HA 0.471 4.820 4.350 -0.001 0.000 0.274 51 E C -1.468 175.141 176.600 0.014 0.000 0.949 51 E CA -0.371 56.018 56.400 -0.019 0.000 0.775 51 E CB 0.827 30.501 29.700 -0.043 0.000 1.097 51 E HN 0.594 nan 8.360 nan 0.000 0.404 52 L N 5.206 126.471 121.223 0.070 0.000 2.453 52 L HA 0.370 4.710 4.340 -0.001 0.000 0.261 52 L C -1.875 175.023 176.870 0.046 0.000 1.179 52 L CA -2.149 52.740 54.840 0.082 0.000 0.813 52 L CB 0.208 42.360 42.059 0.156 0.000 1.110 52 L HN 0.500 nan 8.230 nan 0.000 0.466 53 P HA 0.027 nan 4.420 nan 0.000 0.268 53 P C -0.826 176.543 177.300 0.116 0.000 1.208 53 P CA -0.206 62.872 63.100 -0.035 0.000 0.777 53 P CB 0.333 31.864 31.700 -0.281 0.000 0.875 54 E N 0.846 121.113 120.200 0.111 0.000 2.414 54 E HA 0.222 4.571 4.350 -0.001 0.000 0.263 54 E C 1.179 177.922 176.600 0.238 0.000 1.000 54 E CA 0.807 57.290 56.400 0.138 0.000 0.914 54 E CB -0.205 29.546 29.700 0.084 0.000 0.948 54 E HN 0.792 nan 8.360 nan 0.000 0.444 55 G N 2.207 111.102 108.800 0.159 0.000 2.162 55 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.260 55 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.260 55 G C -0.446 174.430 174.900 -0.041 0.000 0.976 55 G CA 0.153 45.294 45.100 0.068 0.000 0.655 55 G HN 0.447 nan 8.290 nan 0.000 0.533 56 Y N 0.863 121.169 120.300 0.011 0.000 2.567 56 Y HA 0.635 5.185 4.550 -0.001 0.000 0.333 56 Y C 0.603 176.514 175.900 0.018 0.000 1.106 56 Y CA -0.632 57.472 58.100 0.006 0.000 1.157 56 Y CB 1.318 39.782 38.460 0.007 0.000 1.277 56 Y HN 0.442 nan 8.280 nan 0.000 0.490 57 E N 0.606 120.891 120.200 0.142 0.000 2.416 57 E HA 0.888 5.237 4.350 -0.001 0.000 0.273 57 E C -1.748 174.911 176.600 0.098 0.000 0.935 57 E CA -1.515 54.950 56.400 0.108 0.000 0.784 57 E CB 2.262 32.016 29.700 0.090 0.000 1.301 57 E HN 0.585 nan 8.360 nan 0.000 0.454 58 A N 1.399 124.280 122.820 0.102 0.000 2.340 58 A HA 0.533 4.853 4.320 -0.001 0.000 0.331 58 A C -1.191 176.526 177.584 0.221 0.000 1.140 58 A CA -0.601 51.516 52.037 0.133 0.000 0.801 58 A CB 0.607 19.738 19.000 0.219 0.000 1.234 58 A HN 0.692 nan 8.150 nan 0.000 0.469 59 H N -0.015 119.100 119.070 0.075 0.000 2.495 59 H HA 0.568 5.123 4.556 -0.001 0.000 0.348 59 H C -1.196 174.303 175.328 0.285 0.000 1.113 59 H CA -0.992 55.127 56.048 0.118 0.000 1.195 59 H CB 2.049 31.900 29.762 0.149 0.000 1.521 59 H HN 0.383 nan 8.280 nan 0.000 0.509 60 V N 4.311 124.468 119.914 0.405 0.000 2.487 60 V HA 0.367 4.486 4.120 -0.001 0.000 0.298 60 V C -0.225 176.122 176.094 0.422 0.000 1.028 60 V CA -0.733 61.842 62.300 0.458 0.000 0.860 60 V CB 1.514 33.529 31.823 0.320 0.000 0.991 60 V HN 0.602 nan 8.190 nan 0.000 0.427 61 V N 3.115 123.317 119.914 0.479 0.000 3.159 61 V HA 0.796 4.916 4.120 -0.001 0.000 0.308 61 V C -2.968 173.342 176.094 0.360 0.000 1.190 61 V CA -2.806 59.703 62.300 0.348 0.000 1.037 61 V CB 2.276 34.230 31.823 0.219 0.000 1.060 61 V HN 0.609 nan 8.190 nan 0.000 0.437 62 P HA 0.308 nan 4.420 nan 0.000 0.271 62 P C -0.579 176.815 177.300 0.156 0.000 1.244 62 P CA -0.191 63.093 63.100 0.307 0.000 0.793 62 P CB 0.332 32.240 31.700 0.347 0.000 0.984 63 R N 0.152 120.731 120.500 0.131 0.000 2.615 63 R HA 0.130 4.469 4.340 -0.001 0.000 0.270 63 R C 1.822 178.164 176.300 0.070 0.000 1.081 63 R CA 0.148 56.292 56.100 0.075 0.000 1.154 63 R CB 0.030 30.383 30.300 0.088 0.000 1.063 63 R HN 0.554 nan 8.270 nan 0.000 0.519 64 S N -0.038 115.678 115.700 0.027 0.000 2.402 64 S HA -0.197 4.273 4.470 -0.001 0.000 0.233 64 S C 1.553 176.181 174.600 0.047 0.000 1.030 64 S CA 1.636 59.854 58.200 0.029 0.000 1.003 64 S CB -0.251 62.949 63.200 0.001 0.000 0.813 64 S HN 0.697 nan 8.310 nan 0.000 0.477 65 S N -0.311 115.404 115.700 0.025 0.000 2.556 65 S HA 0.169 4.639 4.470 -0.001 0.000 0.216 65 S C 1.385 175.950 174.600 -0.058 0.000 0.970 65 S CA 0.308 58.494 58.200 -0.024 0.000 0.912 65 S CB -0.539 62.621 63.200 -0.067 0.000 0.790 65 S HN 0.474 nan 8.310 nan 0.000 0.504 66 T N 1.472 116.066 114.554 0.067 0.000 2.746 66 T HA -0.107 4.242 4.350 -0.001 0.000 0.267 66 T C 1.253 176.013 174.700 0.099 0.000 1.039 66 T CA 1.685 63.883 62.100 0.163 0.000 1.142 66 T CB -0.523 68.496 68.868 0.252 0.000 0.866 66 T HN 0.644 nan 8.240 nan 0.000 0.444 67 Y N 2.079 122.422 120.300 0.072 0.000 2.114 67 Y HA -0.108 4.442 4.550 -0.000 0.000 0.284 67 Y C 2.584 178.477 175.900 -0.012 0.000 1.143 67 Y CA 1.641 59.780 58.100 0.063 0.000 1.135 67 Y CB -0.109 38.393 38.460 0.070 0.000 0.980 67 Y HN -0.104 nan 8.280 nan 0.000 0.499 68 K N 0.757 121.012 120.400 -0.241 0.000 2.063 68 K HA -0.229 4.091 4.320 -0.001 0.000 0.208 68 K C 1.436 177.786 176.600 -0.416 0.000 1.048 68 K CA 2.242 58.341 56.287 -0.312 0.000 0.928 68 K CB -0.511 31.914 32.500 -0.125 0.000 0.713 68 K HN 0.564 nan 8.250 nan 0.000 0.442 69 N N -1.317 117.060 118.700 -0.539 0.000 2.290 69 N HA -0.037 4.703 4.740 -0.001 0.000 0.179 69 N C 0.918 175.916 175.510 -0.854 0.000 1.016 69 N CA 0.958 53.501 53.050 -0.846 0.000 0.871 69 N CB 0.088 37.713 38.487 -1.436 0.000 0.987 69 N HN 0.093 nan 8.380 nan 0.000 0.431 70 F N -1.463 118.399 119.950 -0.145 0.000 2.767 70 F HA 0.420 4.947 4.527 -0.001 0.000 0.323 70 F C 1.478 177.211 175.800 -0.111 0.000 1.091 70 F CA -0.217 57.718 58.000 -0.109 0.000 1.192 70 F CB 0.338 39.290 39.000 -0.081 0.000 1.056 70 F HN -0.065 nan 8.300 nan 0.000 0.571 71 G N 1.442 110.153 108.800 -0.149 0.000 2.143 71 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.248 71 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.248 71 G C -0.063 174.943 174.900 0.177 0.000 0.991 71 G CA 0.272 45.265 45.100 -0.179 0.000 0.689 71 G HN 0.657 nan 8.290 nan 0.000 0.522 72 V N -1.858 118.239 119.914 0.305 0.000 3.040 72 V HA 0.920 5.039 4.120 -0.001 0.000 0.312 72 V C 0.361 176.754 176.094 0.497 0.000 1.115 72 V CA -1.086 61.464 62.300 0.417 0.000 0.998 72 V CB 2.142 34.212 31.823 0.411 0.000 1.042 72 V HN 0.973 nan 8.190 nan 0.000 0.433 73 I N -0.307 120.532 120.570 0.448 0.000 3.023 73 I HA 0.675 4.844 4.170 -0.001 0.000 0.312 73 I C -0.426 175.867 176.117 0.294 0.000 1.056 73 I CA -0.919 60.596 61.300 0.358 0.000 1.033 73 I CB 2.073 40.202 38.000 0.215 0.000 1.233 73 I HN 0.812 nan 8.210 nan 0.000 0.462 74 Q N 1.233 121.112 119.800 0.132 0.000 2.340 74 Q HA 0.264 4.603 4.340 -0.001 0.000 0.259 74 Q C 0.533 176.477 176.000 -0.093 0.000 0.964 74 Q CA -0.356 55.333 55.803 -0.190 0.000 0.900 74 Q CB 1.619 30.205 28.738 -0.253 0.000 1.228 74 Q HN 0.919 nan 8.270 nan 0.000 0.449 75 T N 0.342 114.852 114.554 -0.074 0.000 2.951 75 T HA -0.119 4.231 4.350 -0.001 0.000 0.268 75 T C 1.002 175.636 174.700 -0.110 0.000 1.073 75 T CA 1.250 63.302 62.100 -0.081 0.000 1.134 75 T CB -0.118 68.674 68.868 -0.127 0.000 0.884 75 T HN 0.686 nan 8.240 nan 0.000 0.479 76 N N 0.851 119.489 118.700 -0.102 0.000 2.314 76 N HA 0.161 4.900 4.740 -0.001 0.000 0.200 76 N C 0.791 176.255 175.510 -0.077 0.000 1.135 76 N CA 0.499 53.493 53.050 -0.093 0.000 0.835 76 N CB -0.018 38.417 38.487 -0.087 0.000 0.989 76 N HN 0.384 nan 8.380 nan 0.000 0.478 77 S N -0.648 115.013 115.700 -0.064 0.000 1.832 77 S HA -0.317 4.153 4.470 -0.001 0.000 0.231 77 S C 0.130 174.729 174.600 -0.001 0.000 0.901 77 S CA 1.788 59.971 58.200 -0.029 0.000 1.687 77 S CB -1.039 62.143 63.200 -0.031 0.000 1.858 77 S HN 0.715 nan 8.310 nan 0.000 0.523 78 M N 1.136 120.724 119.600 -0.019 0.000 2.267 78 M HA 0.557 5.036 4.480 -0.001 0.000 0.289 78 M C -0.324 175.951 176.300 -0.041 0.000 1.043 78 M CA -0.161 55.144 55.300 0.007 0.000 0.928 78 M CB 1.845 34.443 32.600 -0.004 0.000 1.613 78 M HN 0.410 nan 8.290 nan 0.000 0.450 79 G N 3.316 112.112 108.800 -0.008 0.000 2.390 79 G HA2 0.551 4.511 3.960 -0.001 0.000 0.270 79 G HA3 0.551 4.511 3.960 -0.001 0.000 0.270 79 G C -1.161 173.683 174.900 -0.094 0.000 1.211 79 G CA -0.396 44.663 45.100 -0.070 0.000 0.842 79 G HN 0.564 nan 8.290 nan 0.000 0.519 80 V N 4.156 123.981 119.914 -0.149 0.000 2.409 80 V HA 0.321 4.441 4.120 -0.001 0.000 0.291 80 V C -0.516 175.457 176.094 -0.202 0.000 1.020 80 V CA -0.824 61.405 62.300 -0.119 0.000 0.848 80 V CB 1.452 33.202 31.823 -0.122 0.000 0.990 80 V HN 0.540 nan 8.190 nan 0.000 0.430 81 I N 3.483 123.918 120.570 -0.225 0.000 2.355 81 I HA 0.404 4.573 4.170 -0.001 0.000 0.288 81 I C -0.025 176.023 176.117 -0.115 0.000 0.999 81 I CA -0.430 60.659 61.300 -0.352 0.000 1.163 81 I CB 1.321 38.887 38.000 -0.723 0.000 1.316 81 I HN 0.602 nan 8.210 nan 0.000 0.454 82 D N 4.049 124.411 120.400 -0.064 0.000 2.329 82 D HA 0.119 4.758 4.640 -0.001 0.000 0.246 82 D C 1.464 177.817 176.300 0.090 0.000 1.111 82 D CA -0.218 53.797 54.000 0.025 0.000 0.941 82 D CB 1.340 42.149 40.800 0.015 0.000 1.169 82 D HN 0.635 nan 8.370 nan 0.000 0.441 83 E N 0.367 120.624 120.200 0.094 0.000 2.233 83 E HA -0.273 4.077 4.350 -0.001 0.000 0.199 83 E C 1.291 177.948 176.600 0.096 0.000 1.004 83 E CA 1.414 57.878 56.400 0.106 0.000 0.819 83 E CB -0.328 29.430 29.700 0.098 0.000 0.738 83 E HN 0.347 nan 8.360 nan 0.000 0.478 84 S N -0.293 115.462 115.700 0.092 0.000 2.522 84 S HA -0.132 4.338 4.470 -0.001 0.000 0.227 84 S C 0.772 175.446 174.600 0.124 0.000 0.986 84 S CA -0.088 58.162 58.200 0.083 0.000 0.929 84 S CB -0.350 62.891 63.200 0.068 0.000 0.769 84 S HN 0.413 nan 8.310 nan 0.000 0.529 85 Y N 3.847 124.151 120.300 0.006 0.000 2.767 85 Y HA 0.389 4.938 4.550 -0.001 0.000 0.354 85 Y C 0.935 176.854 175.900 0.033 0.000 1.292 85 Y CA -1.090 57.014 58.100 0.008 0.000 1.749 85 Y CB -0.407 38.039 38.460 -0.024 0.000 1.841 85 Y HN 0.403 nan 8.280 nan 0.000 0.454 86 K N 0.812 121.152 120.400 -0.099 0.000 2.501 86 K HA 0.396 4.715 4.320 -0.001 0.000 0.204 86 K C 0.647 177.138 176.600 -0.182 0.000 1.067 86 K CA -0.188 56.033 56.287 -0.111 0.000 1.060 86 K CB 0.313 32.795 32.500 -0.030 0.000 0.873 86 K HN 0.487 nan 8.250 nan 0.000 0.540 87 G N 1.020 109.671 108.800 -0.248 0.000 2.572 87 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.261 87 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.261 87 G C -0.214 174.521 174.900 -0.276 0.000 1.197 87 G CA -0.250 44.722 45.100 -0.213 0.000 0.870 87 G HN 0.170 nan 8.290 nan 0.000 0.548 88 D N -0.590 119.694 120.400 -0.194 0.000 2.309 88 D HA -0.080 4.560 4.640 -0.001 0.000 0.212 88 D C 1.271 177.424 176.300 -0.244 0.000 0.968 88 D CA 0.855 54.737 54.000 -0.198 0.000 0.882 88 D CB 0.221 40.968 40.800 -0.089 0.000 0.918 88 D HN 0.284 nan 8.370 nan 0.000 0.503 89 N N 0.274 118.851 118.700 -0.205 0.000 2.235 89 N HA 0.023 4.762 4.740 -0.001 0.000 0.231 89 N C -0.740 174.673 175.510 -0.161 0.000 1.177 89 N CA -0.078 52.926 53.050 -0.076 0.000 0.874 89 N CB 0.788 39.354 38.487 0.131 0.000 1.097 89 N HN 0.055 nan 8.380 nan 0.000 0.518 90 D N 0.824 120.917 120.400 -0.512 0.000 2.713 90 D HA 0.127 4.767 4.640 -0.001 0.000 0.229 90 D C -0.150 175.883 176.300 -0.445 0.000 1.136 90 D CA -0.010 53.544 54.000 -0.743 0.000 1.010 90 D CB -0.637 39.324 40.800 -1.399 0.000 1.084 90 D HN 0.076 nan 8.370 nan 0.000 0.495 91 F N 0.207 120.233 119.950 0.127 0.000 2.389 91 F HA 0.278 4.804 4.527 -0.001 0.000 0.337 91 F C 0.829 176.863 175.800 0.391 0.000 1.112 91 F CA -0.726 57.360 58.000 0.144 0.000 1.192 91 F CB 0.715 39.676 39.000 -0.066 0.000 1.185 91 F HN 0.054 nan 8.300 nan 0.000 0.552 92 W N 2.612 123.955 121.300 0.072 0.000 2.375 92 W HA 0.546 5.205 4.660 -0.001 0.000 0.336 92 W C -0.974 175.411 176.519 -0.224 0.000 1.160 92 W CA -1.200 56.195 57.345 0.084 0.000 1.266 92 W CB 0.236 29.712 29.460 0.026 0.000 1.195 92 W HN 0.169 nan 8.180 nan 0.000 0.599 93 F N 1.528 121.685 119.950 0.345 0.000 2.588 93 F HA 0.359 4.885 4.527 -0.001 0.000 0.310 93 F C -0.846 175.104 175.800 0.251 0.000 1.082 93 F CA -1.285 56.863 58.000 0.247 0.000 0.929 93 F CB 1.533 40.625 39.000 0.154 0.000 1.254 93 F HN 0.025 nan 8.300 nan 0.000 0.455 94 F N 5.796 125.907 119.950 0.268 0.000 2.361 94 F HA 0.541 5.067 4.527 -0.001 0.000 0.364 94 F C -2.482 173.429 175.800 0.185 0.000 1.120 94 F CA -2.961 55.159 58.000 0.201 0.000 1.102 94 F CB 1.123 40.217 39.000 0.157 0.000 1.183 94 F HN 0.065 nan 8.300 nan 0.000 0.476 95 P HA 0.217 nan 4.420 nan 0.000 0.279 95 P C -1.236 176.038 177.300 -0.044 0.000 1.318 95 P CA -0.003 63.093 63.100 -0.006 0.000 0.819 95 P CB 0.912 32.699 31.700 0.145 0.000 0.927 96 A N 4.596 127.516 122.820 0.166 0.000 2.292 96 A HA 0.493 4.812 4.320 -0.001 0.000 0.319 96 A C -1.324 176.526 177.584 0.443 0.000 1.206 96 A CA -0.644 51.600 52.037 0.346 0.000 0.835 96 A CB 0.559 19.824 19.000 0.442 0.000 1.164 96 A HN 0.511 nan 8.150 nan 0.000 0.505 97 Y N 2.382 122.869 120.300 0.312 0.000 2.335 97 Y HA 0.549 5.099 4.550 -0.001 0.000 0.338 97 Y C 0.210 176.250 175.900 0.234 0.000 0.977 97 Y CA -0.614 57.651 58.100 0.275 0.000 1.114 97 Y CB 1.373 39.937 38.460 0.173 0.000 1.182 97 Y HN 0.843 nan 8.280 nan 0.000 0.463 98 A N 6.244 129.007 122.820 -0.095 0.000 2.276 98 A HA 0.414 4.733 4.320 -0.001 0.000 0.300 98 A C -0.292 177.320 177.584 0.046 0.000 1.235 98 A CA -0.455 51.601 52.037 0.033 0.000 0.867 98 A CB 0.375 19.372 19.000 -0.006 0.000 1.137 98 A HN 0.826 nan 8.150 nan 0.000 0.527 99 L N 1.850 123.226 121.223 0.256 0.000 2.567 99 L HA 0.211 4.551 4.340 -0.001 0.000 0.225 99 L C 1.260 178.264 176.870 0.224 0.000 1.119 99 L CA 1.138 56.152 54.840 0.291 0.000 0.871 99 L CB -1.280 40.997 42.059 0.364 0.000 1.036 99 L HN 0.920 nan 8.230 nan 0.000 0.459 100 R N -2.659 117.942 120.500 0.167 0.000 2.734 100 R HA 0.376 4.715 4.340 -0.001 0.000 0.271 100 R C -1.209 175.123 176.300 0.054 0.000 1.021 100 R CA -0.897 55.263 56.100 0.100 0.000 0.893 100 R CB 0.803 31.163 30.300 0.100 0.000 1.244 100 R HN -0.248 nan 8.270 nan 0.000 0.464 101 D N 0.932 121.352 120.400 0.033 0.000 2.472 101 D HA 0.199 4.838 4.640 -0.001 0.000 0.237 101 D C -0.499 175.814 176.300 0.021 0.000 1.141 101 D CA 0.980 54.992 54.000 0.020 0.000 0.875 101 D CB 1.277 42.087 40.800 0.015 0.000 1.192 101 D HN 0.499 nan 8.370 nan 0.000 0.450 102 T N 1.133 115.702 114.554 0.024 0.000 2.932 102 T HA 0.235 4.585 4.350 -0.001 0.000 0.318 102 T C -1.589 173.130 174.700 0.033 0.000 1.265 102 T CA -0.775 61.345 62.100 0.034 0.000 1.036 102 T CB 1.132 70.035 68.868 0.059 0.000 1.209 102 T HN 0.074 nan 8.240 nan 0.000 0.484 103 E N 4.054 124.277 120.200 0.039 0.000 2.121 103 E HA 0.369 4.719 4.350 -0.001 0.000 0.255 103 E C -0.320 176.306 176.600 0.043 0.000 0.906 103 E CA -0.293 56.125 56.400 0.030 0.000 0.745 103 E CB 0.990 30.704 29.700 0.023 0.000 1.155 103 E HN 0.603 nan 8.360 nan 0.000 0.424 104 I N 2.551 123.131 120.570 0.016 0.000 2.519 104 I HA 0.122 4.292 4.170 -0.001 0.000 0.287 104 I C 0.699 176.786 176.117 -0.049 0.000 1.047 104 I CA -0.239 61.041 61.300 -0.033 0.000 1.381 104 I CB 0.702 38.636 38.000 -0.109 0.000 1.417 104 I HN -0.070 nan 8.210 nan 0.000 0.540 105 K N 5.287 125.646 120.400 -0.067 0.000 2.203 105 K HA 0.323 4.643 4.320 -0.001 0.000 0.251 105 K C -0.535 176.020 176.600 -0.076 0.000 0.944 105 K CA -1.073 55.186 56.287 -0.047 0.000 0.829 105 K CB 1.698 34.194 32.500 -0.007 0.000 1.125 105 K HN 0.424 nan 8.250 nan 0.000 0.430 106 K N 0.237 120.604 120.400 -0.055 0.000 2.530 106 K HA -0.085 4.235 4.320 -0.001 0.000 0.280 106 K C 0.796 177.365 176.600 -0.053 0.000 1.004 106 K CA 1.709 57.963 56.287 -0.056 0.000 1.071 106 K CB -0.145 32.330 32.500 -0.042 0.000 0.876 106 K HN 0.824 nan 8.250 nan 0.000 0.487 107 G N 3.117 111.882 108.800 -0.060 0.000 2.217 107 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.246 107 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.246 107 G C -0.454 174.410 174.900 -0.060 0.000 0.990 107 G CA 0.115 45.188 45.100 -0.045 0.000 0.627 107 G HN 0.727 nan 8.290 nan 0.000 0.522 108 D N 1.016 121.340 120.400 -0.127 0.000 2.450 108 D HA 0.310 4.949 4.640 -0.001 0.000 0.247 108 D C 1.068 177.220 176.300 -0.248 0.000 1.162 108 D CA 0.086 53.959 54.000 -0.212 0.000 0.879 108 D CB 0.386 40.855 40.800 -0.552 0.000 1.163 108 D HN 0.344 nan 8.370 nan 0.000 0.472 109 R N 3.063 123.523 120.500 -0.068 0.000 2.878 109 R HA 0.130 4.469 4.340 -0.001 0.000 0.239 109 R C 1.324 177.612 176.300 -0.020 0.000 1.515 109 R CA -0.072 56.027 56.100 -0.002 0.000 1.210 109 R CB -0.118 30.235 30.300 0.090 0.000 1.209 109 R HN 0.556 nan 8.270 nan 0.000 0.610 110 I N -1.954 118.465 120.570 -0.251 0.000 3.427 110 I HA 0.094 4.264 4.170 -0.001 0.000 0.288 110 I C 0.738 176.695 176.117 -0.266 0.000 1.249 110 I CA -0.188 60.871 61.300 -0.402 0.000 1.421 110 I CB 0.121 37.650 38.000 -0.785 0.000 1.086 110 I HN 0.375 nan 8.210 nan 0.000 0.448 111 C N 0.445 119.702 119.300 -0.071 0.000 3.316 111 C HA 0.775 5.234 4.460 -0.001 0.000 0.360 111 C C -1.159 173.983 174.990 0.253 0.000 1.560 111 C CA -0.646 58.450 59.018 0.129 0.000 1.229 111 C CB 1.310 29.203 27.740 0.256 0.000 1.823 111 C HN 0.635 nan 8.230 nan 0.000 0.440 112 Q N 0.725 120.755 119.800 0.383 0.000 2.418 112 Q HA 0.807 5.146 4.340 -0.001 0.000 0.282 112 Q C -1.396 175.066 176.000 0.771 0.000 1.044 112 Q CA -0.473 55.623 55.803 0.490 0.000 0.813 112 Q CB 2.315 31.277 28.738 0.373 0.000 1.428 112 Q HN 1.400 nan 8.270 nan 0.000 0.402 113 F N -0.507 119.770 119.950 0.545 0.000 2.613 113 F HA 0.855 5.381 4.527 -0.001 0.000 0.314 113 F C -1.301 174.437 175.800 -0.103 0.000 1.075 113 F CA -0.941 57.275 58.000 0.361 0.000 0.945 113 F CB 1.889 41.126 39.000 0.395 0.000 1.310 113 F HN 0.903 nan 8.300 nan 0.000 0.467 114 R N 3.131 123.245 120.500 -0.644 0.000 2.855 114 R HA 0.824 5.163 4.340 -0.001 0.000 0.266 114 R C -1.453 174.666 176.300 -0.302 0.000 1.034 114 R CA -1.002 54.574 56.100 -0.874 0.000 0.944 114 R CB 2.120 31.439 30.300 -1.635 0.000 1.219 114 R HN 1.005 nan 8.270 nan 0.000 0.474 115 I N -1.118 119.326 120.570 -0.210 0.000 2.676 115 I HA 0.668 4.837 4.170 -0.001 0.000 0.309 115 I C -0.682 175.388 176.117 -0.079 0.000 0.990 115 I CA -1.239 60.048 61.300 -0.021 0.000 1.168 115 I CB 1.993 40.071 38.000 0.129 0.000 1.343 115 I HN 0.757 nan 8.210 nan 0.000 0.482 116 M N 3.450 123.043 119.600 -0.013 0.000 2.470 116 M HA 0.394 4.873 4.480 -0.001 0.000 0.285 116 M C -1.133 175.036 176.300 -0.219 0.000 1.213 116 M CA -0.659 54.574 55.300 -0.111 0.000 0.901 116 M CB 2.286 34.676 32.600 -0.349 0.000 1.718 116 M HN 0.695 nan 8.290 nan 0.000 0.469 117 K N 3.060 123.177 120.400 -0.471 0.000 2.382 117 K HA 0.179 4.498 4.320 -0.001 0.000 0.275 117 K C -0.652 175.740 176.600 -0.347 0.000 1.009 117 K CA 0.162 55.981 56.287 -0.779 0.000 0.970 117 K CB 0.701 32.838 32.500 -0.605 0.000 0.934 117 K HN 0.591 nan 8.250 nan 0.000 0.479 118 K N 3.338 123.571 120.400 -0.279 0.000 2.336 118 K HA -0.002 4.318 4.320 -0.001 0.000 0.262 118 K C 0.529 177.070 176.600 -0.098 0.000 0.992 118 K CA -0.063 56.152 56.287 -0.121 0.000 0.927 118 K CB 0.374 32.827 32.500 -0.077 0.000 0.956 118 K HN 0.554 nan 8.250 nan 0.000 0.495 119 M N 0.607 120.178 119.600 -0.048 0.000 2.240 119 M HA 0.202 4.682 4.480 -0.001 0.000 0.317 119 M C -2.092 174.184 176.300 -0.040 0.000 1.087 119 M CA -1.281 53.997 55.300 -0.037 0.000 1.176 119 M CB -0.509 32.081 32.600 -0.016 0.000 1.439 119 M HN 0.234 nan 8.290 nan 0.000 0.452 120 P HA 0.192 nan 4.420 nan 0.000 0.271 120 P C -0.949 176.339 177.300 -0.021 0.000 1.244 120 P CA -0.318 62.764 63.100 -0.029 0.000 0.793 120 P CB 0.126 31.813 31.700 -0.022 0.000 0.984 121 A N 0.955 123.765 122.820 -0.017 0.000 2.524 121 A HA 0.427 4.746 4.320 -0.001 0.000 0.250 121 A C 0.311 177.888 177.584 -0.011 0.000 1.078 121 A CA -0.097 51.933 52.037 -0.012 0.000 0.761 121 A CB -0.779 18.215 19.000 -0.010 0.000 1.012 121 A HN 0.436 nan 8.150 nan 0.000 0.500 122 V N 0.625 120.533 119.914 -0.010 0.000 2.864 122 V HA 0.830 4.950 4.120 -0.001 0.000 0.314 122 V C -0.443 175.646 176.094 -0.008 0.000 1.073 122 V CA -0.797 61.498 62.300 -0.009 0.000 0.956 122 V CB 1.813 33.631 31.823 -0.009 0.000 1.023 122 V HN 0.936 nan 8.190 nan 0.000 0.435 123 E N 2.457 122.653 120.200 -0.007 0.000 2.185 123 E HA 0.555 4.905 4.350 -0.001 0.000 0.261 123 E C -1.772 174.823 176.600 -0.007 0.000 0.879 123 E CA -0.852 55.544 56.400 -0.007 0.000 0.756 123 E CB 1.805 31.502 29.700 -0.005 0.000 1.152 123 E HN 0.744 nan 8.360 nan 0.000 0.416 124 L N 4.445 125.663 121.223 -0.008 0.000 2.290 124 L HA 0.292 4.632 4.340 -0.001 0.000 0.284 124 L C -0.714 176.151 176.870 -0.009 0.000 1.078 124 L CA -0.298 54.536 54.840 -0.009 0.000 0.815 124 L CB 1.536 43.589 42.059 -0.011 0.000 1.162 124 L HN 0.413 nan 8.230 nan 0.000 0.435 125 V N 3.311 123.219 119.914 -0.009 0.000 2.407 125 V HA 0.278 4.397 4.120 -0.001 0.000 0.291 125 V C 0.159 176.246 176.094 -0.012 0.000 1.018 125 V CA -0.941 61.354 62.300 -0.009 0.000 0.842 125 V CB 1.481 33.300 31.823 -0.006 0.000 0.996 125 V HN 0.739 nan 8.190 nan 0.000 0.426 126 E N 3.929 124.120 120.200 -0.015 0.000 2.384 126 E HA 0.400 4.749 4.350 -0.001 0.000 0.266 126 E C -0.580 176.007 176.600 -0.022 0.000 1.012 126 E CA -0.230 56.157 56.400 -0.021 0.000 0.901 126 E CB 1.267 30.952 29.700 -0.025 0.000 0.967 126 E HN 0.654 nan 8.360 nan 0.000 0.435 127 V N 0.967 120.863 119.914 -0.029 0.000 3.040 127 V HA 0.323 4.443 4.120 -0.001 0.000 0.312 127 V C 0.568 176.621 176.094 -0.069 0.000 1.115 127 V CA -0.703 61.580 62.300 -0.028 0.000 0.998 127 V CB 1.864 33.682 31.823 -0.007 0.000 1.042 127 V HN 0.859 nan 8.190 nan 0.000 0.433 128 E N 0.056 120.206 120.200 -0.082 0.000 2.152 128 E HA 0.041 4.391 4.350 -0.001 0.000 0.192 128 E C -0.109 176.206 176.600 -0.475 0.000 0.983 128 E CA 1.099 57.365 56.400 -0.223 0.000 0.818 128 E CB 0.095 29.711 29.700 -0.139 0.000 0.758 128 E HN 0.745 nan 8.360 nan 0.000 0.467 129 H N -1.081 117.986 119.070 -0.004 0.000 2.996 129 H HA 0.222 4.777 4.556 -0.001 0.000 0.368 129 H C -0.688 174.638 175.328 -0.004 0.000 1.185 129 H CA -0.749 55.296 56.048 -0.004 0.000 1.160 129 H CB 1.361 31.121 29.762 -0.004 0.000 1.820 129 H HN -0.068 nan 8.280 nan 0.000 0.547 130 L N 0.000 121.295 121.223 0.120 0.000 2.949 130 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 130 L CA 0.000 54.880 54.840 0.066 0.000 0.813 130 L CB 0.000 42.082 42.059 0.039 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502