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 1xmq_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.498 176.600 -0.171 0.000 1.382 2 E CA 0.000 56.336 56.400 -0.107 0.000 0.976 2 E CB 0.000 29.654 29.700 -0.077 0.000 0.812 3 Q N -0.934 118.634 119.800 -0.387 0.000 2.814 3 Q HA 0.452 4.792 4.340 -0.000 0.000 0.322 3 Q C -1.710 173.790 176.000 -0.833 0.000 0.888 3 Q CA -0.871 54.718 55.803 -0.357 0.000 0.768 3 Q CB 1.598 30.339 28.738 0.005 0.000 1.443 3 Q HN 0.037 nan 8.270 nan 0.000 0.497 4 Y N -0.382 120.106 120.300 0.314 0.000 2.479 4 Y HA 0.527 5.077 4.550 -0.000 0.000 0.338 4 Y C -1.587 174.479 175.900 0.276 0.000 1.055 4 Y CA -0.905 57.368 58.100 0.288 0.000 1.023 4 Y CB 1.959 40.594 38.460 0.292 0.000 1.287 4 Y HN 0.664 nan 8.280 nan 0.000 0.447 5 Y N 1.852 122.259 120.300 0.177 0.000 2.364 5 Y HA 0.882 5.432 4.550 -0.000 0.000 0.340 5 Y C -0.271 175.594 175.900 -0.059 0.000 0.975 5 Y CA -0.920 57.147 58.100 -0.056 0.000 1.089 5 Y CB 1.681 40.041 38.460 -0.167 0.000 1.192 5 Y HN 0.744 nan 8.280 nan 0.000 0.454 6 G N 2.599 110.938 108.800 -0.769 0.000 3.013 6 G HA2 0.566 4.526 3.960 -0.000 0.000 0.278 6 G HA3 0.566 4.526 3.960 -0.000 0.000 0.278 6 G C -0.711 173.549 174.900 -1.065 0.000 1.353 6 G CA -0.314 44.416 45.100 -0.616 0.000 1.043 6 G HN 0.649 nan 8.290 nan 0.000 0.523 7 T N -1.358 112.877 114.554 -0.532 0.000 3.212 7 T HA 0.579 4.929 4.350 -0.000 0.000 0.157 7 T C 0.620 175.193 174.700 -0.211 0.000 0.908 7 T CA 0.909 62.772 62.100 -0.395 0.000 0.954 7 T CB 0.095 68.868 68.868 -0.159 0.000 1.709 7 T HN 2.198 nan 8.240 nan 0.000 0.335 8 G N 1.549 110.280 108.800 -0.115 0.000 2.879 8 G HA2 0.036 3.996 3.960 -0.000 0.000 0.686 8 G HA3 0.036 3.996 3.960 -0.000 0.000 0.686 8 G C -0.972 173.905 174.900 -0.038 0.000 1.115 8 G CA -0.738 44.321 45.100 -0.068 0.000 0.770 8 G HN 0.557 nan 8.290 nan 0.000 0.601 9 R N 0.117 120.607 120.500 -0.015 0.000 2.740 9 R HA 0.820 5.160 4.340 -0.000 0.000 0.273 9 R C -0.291 176.011 176.300 0.003 0.000 0.998 9 R CA -1.101 54.998 56.100 -0.002 0.000 0.900 9 R CB 2.203 32.506 30.300 0.005 0.000 1.223 9 R HN 0.822 nan 8.270 nan 0.000 0.466 10 R N 0.890 121.394 120.500 0.007 0.000 2.604 10 R HA 0.183 4.523 4.340 -0.000 0.000 0.270 10 R C -1.245 175.059 176.300 0.007 0.000 1.052 10 R CA -0.790 55.314 56.100 0.006 0.000 0.902 10 R CB 1.094 31.396 30.300 0.003 0.000 1.233 10 R HN 0.567 nan 8.270 nan 0.000 0.455 11 K N 3.123 123.525 120.400 0.004 0.000 3.333 11 K HA -0.324 3.996 4.320 -0.000 0.000 0.267 11 K C -0.953 175.652 176.600 0.008 0.000 0.863 11 K CA 1.831 58.120 56.287 0.004 0.000 0.646 11 K CB -0.963 31.536 32.500 -0.001 0.000 1.499 11 K HN 0.872 nan 8.250 nan 0.000 0.461 12 E N -2.539 117.668 120.200 0.011 0.000 2.326 12 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 12 E C -1.290 175.323 176.600 0.021 0.000 1.367 12 E CA 0.641 57.050 56.400 0.015 0.000 0.666 12 E CB -1.275 28.434 29.700 0.014 0.000 1.147 12 E HN 0.666 nan 8.360 nan 0.000 0.384 13 A N 0.982 123.815 122.820 0.022 0.000 2.547 13 A HA 0.591 4.911 4.320 -0.000 0.000 0.298 13 A C -0.862 176.739 177.584 0.027 0.000 1.062 13 A CA -0.239 51.816 52.037 0.031 0.000 0.748 13 A CB 1.697 20.719 19.000 0.037 0.000 1.288 13 A HN 0.367 nan 8.150 nan 0.000 0.396 14 V N 0.689 120.621 119.914 0.030 0.000 2.630 14 V HA 0.886 5.006 4.120 -0.000 0.000 0.305 14 V C 0.467 176.569 176.094 0.013 0.000 1.046 14 V CA 0.007 62.319 62.300 0.021 0.000 0.934 14 V CB 1.687 33.528 31.823 0.029 0.000 1.003 14 V HN 1.751 nan 8.190 nan 0.000 0.451 15 A N 4.281 127.091 122.820 -0.016 0.000 2.381 15 A HA 0.750 5.070 4.320 -0.000 0.000 0.299 15 A C -0.490 177.023 177.584 -0.118 0.000 1.049 15 A CA -0.799 51.212 52.037 -0.044 0.000 0.715 15 A CB 1.216 20.197 19.000 -0.032 0.000 1.222 15 A HN 0.803 nan 8.150 nan 0.000 0.428 16 R N 0.860 121.291 120.500 -0.114 0.000 2.404 16 R HA 0.645 4.985 4.340 -0.000 0.000 0.291 16 R C -1.185 174.899 176.300 -0.361 0.000 1.025 16 R CA -0.578 55.388 56.100 -0.223 0.000 0.991 16 R CB 1.815 32.136 30.300 0.036 0.000 1.053 16 R HN 0.385 nan 8.270 nan 0.000 0.479 17 V N 4.384 123.885 119.914 -0.688 0.000 2.488 17 V HA 0.324 4.444 4.120 -0.000 0.000 0.293 17 V C -1.216 174.617 176.094 -0.436 0.000 1.027 17 V CA -0.728 61.311 62.300 -0.435 0.000 0.862 17 V CB 1.134 32.761 31.823 -0.327 0.000 1.008 17 V HN 0.577 nan 8.190 nan 0.000 0.428 18 F N 4.974 124.993 119.950 0.115 0.000 2.375 18 F HA 0.602 5.129 4.527 -0.000 0.000 0.361 18 F C 0.143 176.053 175.800 0.183 0.000 1.117 18 F CA -0.630 57.493 58.000 0.205 0.000 1.037 18 F CB 1.251 40.407 39.000 0.260 0.000 1.192 18 F HN 0.192 nan 8.300 nan 0.000 0.452 19 L N 4.861 126.308 121.223 0.374 0.000 2.312 19 L HA 0.658 4.998 4.340 -0.000 0.000 0.281 19 L C -0.138 177.025 176.870 0.488 0.000 1.070 19 L CA -0.653 54.428 54.840 0.401 0.000 0.805 19 L CB 1.383 43.650 42.059 0.345 0.000 1.174 19 L HN 0.632 nan 8.230 nan 0.000 0.434 20 R N 2.693 123.426 120.500 0.388 0.000 2.673 20 R HA 0.475 4.815 4.340 -0.000 0.000 0.281 20 R C -2.655 173.700 176.300 0.092 0.000 0.991 20 R CA -1.919 54.314 56.100 0.223 0.000 0.896 20 R CB 2.110 32.490 30.300 0.133 0.000 1.201 20 R HN 0.296 nan 8.270 nan 0.000 0.457 21 P HA 0.222 nan 4.420 nan 0.000 0.271 21 P C 0.026 177.276 177.300 -0.083 0.000 1.244 21 P CA 0.232 63.224 63.100 -0.179 0.000 0.793 21 P CB 0.695 32.314 31.700 -0.134 0.000 0.984 22 G N -0.611 108.130 108.800 -0.098 0.000 2.280 22 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.277 22 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.277 22 G C 0.566 175.447 174.900 -0.031 0.000 1.288 22 G CA 0.060 45.133 45.100 -0.045 0.000 1.075 22 G HN 0.598 nan 8.290 nan 0.000 0.480 23 N N -0.220 118.474 118.700 -0.011 0.000 2.013 23 N HA 0.126 4.865 4.740 -0.000 0.000 0.191 23 N C 1.601 177.113 175.510 0.004 0.000 1.084 23 N CA 3.197 56.246 53.050 -0.003 0.000 0.904 23 N CB -0.196 38.294 38.487 0.004 0.000 1.065 23 N HN 1.933 nan 8.380 nan 0.000 0.492 24 G N -0.274 108.533 108.800 0.013 0.000 4.541 24 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.221 24 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.221 24 G C -0.876 174.024 174.900 -0.001 0.000 0.774 24 G CA -0.211 44.898 45.100 0.015 0.000 1.044 24 G HN 0.670 nan 8.290 nan 0.000 0.768 25 K N 0.419 120.824 120.400 0.009 0.000 2.202 25 K HA 0.742 5.062 4.320 -0.000 0.000 0.264 25 K C -0.551 176.051 176.600 0.003 0.000 1.010 25 K CA -0.522 55.769 56.287 0.007 0.000 0.940 25 K CB 2.210 34.724 32.500 0.023 0.000 0.983 25 K HN -0.014 nan 8.250 nan 0.000 0.475 26 V N 1.288 121.193 119.914 -0.014 0.000 2.914 26 V HA 0.437 4.557 4.120 -0.000 0.000 0.314 26 V C -0.601 175.512 176.094 0.031 0.000 1.084 26 V CA -0.840 61.445 62.300 -0.024 0.000 0.963 26 V CB 2.217 33.938 31.823 -0.170 0.000 1.025 26 V HN 1.012 nan 8.190 nan 0.000 0.432 27 T N 1.958 116.532 114.554 0.032 0.000 2.906 27 T HA 0.705 5.055 4.350 -0.000 0.000 0.295 27 T C -1.133 173.509 174.700 -0.096 0.000 1.061 27 T CA -0.482 61.626 62.100 0.014 0.000 1.000 27 T CB 2.014 70.930 68.868 0.080 0.000 1.103 27 T HN 0.435 nan 8.240 nan 0.000 0.486 28 V N 3.489 123.297 119.914 -0.177 0.000 2.568 28 V HA 0.362 4.482 4.120 -0.000 0.000 0.276 28 V C -0.508 175.331 176.094 -0.425 0.000 1.002 28 V CA -1.042 61.048 62.300 -0.351 0.000 0.879 28 V CB 0.873 32.422 31.823 -0.456 0.000 1.040 28 V HN 1.011 nan 8.190 nan 0.000 0.457 29 N N 3.522 122.007 118.700 -0.357 0.000 2.815 29 N HA -0.168 4.572 4.740 -0.000 0.000 0.249 29 N C 1.070 176.518 175.510 -0.103 0.000 1.114 29 N CA 1.976 54.882 53.050 -0.241 0.000 0.717 29 N CB -1.254 37.027 38.487 -0.344 0.000 1.074 29 N HN 1.439 nan 8.380 nan 0.000 0.555 30 G N -1.039 107.739 108.800 -0.037 0.000 3.757 30 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.215 30 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.215 30 G C -0.028 174.876 174.900 0.006 0.000 1.411 30 G CA 0.312 45.432 45.100 0.034 0.000 0.896 30 G HN 0.528 nan 8.290 nan 0.000 0.581 31 Q N 1.808 121.597 119.800 -0.019 0.000 2.394 31 Q HA 0.240 4.580 4.340 -0.000 0.000 0.303 31 Q C 0.065 176.059 176.000 -0.009 0.000 1.117 31 Q CA 0.497 56.299 55.803 -0.001 0.000 0.966 31 Q CB 0.492 29.246 28.738 0.026 0.000 1.275 31 Q HN 0.582 nan 8.270 nan 0.000 0.429 32 D N 0.490 120.902 120.400 0.020 0.000 2.372 32 D HA -0.059 4.581 4.640 -0.000 0.000 0.243 32 D C 0.528 176.859 176.300 0.052 0.000 1.121 32 D CA -0.099 53.930 54.000 0.048 0.000 0.898 32 D CB 0.618 41.454 40.800 0.060 0.000 1.202 32 D HN 0.440 nan 8.370 nan 0.000 0.428 33 F N 3.965 123.858 119.950 -0.095 0.000 2.039 33 F HA -0.351 4.176 4.527 -0.000 0.000 0.296 33 F C 1.940 177.687 175.800 -0.090 0.000 1.119 33 F CA 1.987 59.897 58.000 -0.149 0.000 1.211 33 F CB -0.452 38.513 39.000 -0.058 0.000 0.956 33 F HN 0.477 nan 8.300 nan 0.000 0.496 34 N N 0.207 118.960 118.700 0.088 0.000 2.334 34 N HA -0.214 4.526 4.740 -0.000 0.000 0.187 34 N C 1.728 177.216 175.510 -0.037 0.000 1.016 34 N CA 1.454 54.510 53.050 0.011 0.000 0.879 34 N CB -0.461 38.081 38.487 0.091 0.000 0.965 34 N HN 0.476 nan 8.380 nan 0.000 0.438 35 E N 0.433 120.616 120.200 -0.028 0.000 2.033 35 E HA -0.105 4.245 4.350 -0.000 0.000 0.189 35 E C 1.824 178.405 176.600 -0.031 0.000 0.979 35 E CA 0.671 57.062 56.400 -0.014 0.000 0.802 35 E CB -0.434 29.274 29.700 0.015 0.000 0.763 35 E HN 0.302 nan 8.360 nan 0.000 0.449 36 Y N 0.017 120.168 120.300 -0.248 0.000 2.145 36 Y HA -0.006 4.544 4.550 -0.000 0.000 0.286 36 Y C 0.609 176.431 175.900 -0.130 0.000 1.145 36 Y CA 1.345 59.272 58.100 -0.287 0.000 1.148 36 Y CB -0.025 38.098 38.460 -0.562 0.000 0.981 36 Y HN -0.001 nan 8.280 nan 0.000 0.507 37 F N 1.676 121.477 119.950 -0.248 0.000 2.640 37 F HA 0.161 4.688 4.527 -0.000 0.000 0.331 37 F C 0.472 176.122 175.800 -0.249 0.000 1.200 37 F CA -0.892 56.904 58.000 -0.340 0.000 1.278 37 F CB -0.148 38.543 39.000 -0.515 0.000 1.571 37 F HN -0.135 nan 8.300 nan 0.000 0.576 38 Q N 1.693 121.476 119.800 -0.028 0.000 2.348 38 Q HA -0.027 4.313 4.340 -0.000 0.000 0.280 38 Q C 1.190 177.172 176.000 -0.030 0.000 1.239 38 Q CA 0.533 56.315 55.803 -0.035 0.000 0.967 38 Q CB 0.394 29.104 28.738 -0.048 0.000 1.307 38 Q HN 0.905 nan 8.270 nan 0.000 0.441 39 G N 3.552 112.342 108.800 -0.017 0.000 2.321 39 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.287 39 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.287 39 G C 0.220 175.102 174.900 -0.031 0.000 1.018 39 G CA 0.099 45.189 45.100 -0.016 0.000 0.855 39 G HN 0.599 nan 8.290 nan 0.000 0.507 40 L N 0.907 122.101 121.223 -0.049 0.000 2.422 40 L HA 0.195 4.535 4.340 -0.000 0.000 0.256 40 L C 2.214 179.038 176.870 -0.077 0.000 1.202 40 L CA -0.839 53.952 54.840 -0.081 0.000 1.119 40 L CB 0.250 42.227 42.059 -0.136 0.000 1.383 40 L HN 0.072 nan 8.230 nan 0.000 0.411 41 V N 1.024 120.912 119.914 -0.043 0.000 2.408 41 V HA -0.510 3.610 4.120 -0.000 0.000 0.232 41 V C 2.506 178.584 176.094 -0.027 0.000 1.032 41 V CA 2.566 64.851 62.300 -0.025 0.000 1.099 41 V CB -0.975 30.834 31.823 -0.024 0.000 0.912 41 V HN 0.819 nan 8.190 nan 0.000 0.483 42 R N 0.356 120.824 120.500 -0.053 0.000 2.154 42 R HA -0.212 4.128 4.340 -0.000 0.000 0.248 42 R C 2.447 178.710 176.300 -0.061 0.000 1.155 42 R CA 1.506 57.573 56.100 -0.055 0.000 0.979 42 R CB -0.848 29.403 30.300 -0.082 0.000 0.869 42 R HN 0.705 nan 8.270 nan 0.000 0.452 43 A N 1.182 123.924 122.820 -0.131 0.000 1.944 43 A HA -0.276 4.044 4.320 -0.000 0.000 0.222 43 A C 2.369 180.065 177.584 0.186 0.000 1.237 43 A CA 2.421 54.365 52.037 -0.155 0.000 0.668 43 A CB -1.005 17.899 19.000 -0.160 0.000 0.830 43 A HN 0.161 nan 8.150 nan 0.000 0.471 44 V N -0.357 119.676 119.914 0.198 0.000 2.218 44 V HA -0.369 3.751 4.120 -0.000 0.000 0.251 44 V C 2.982 179.178 176.094 0.171 0.000 1.057 44 V CA 2.784 65.231 62.300 0.246 0.000 1.022 44 V CB -1.765 30.136 31.823 0.130 0.000 0.645 44 V HN 0.806 nan 8.190 nan 0.000 0.451 45 A N 0.350 123.221 122.820 0.085 0.000 2.001 45 A HA -0.357 3.963 4.320 -0.000 0.000 0.224 45 A C 2.336 179.929 177.584 0.015 0.000 1.203 45 A CA 3.067 55.130 52.037 0.043 0.000 0.667 45 A CB -1.198 17.825 19.000 0.038 0.000 0.823 45 A HN 1.000 nan 8.150 nan 0.000 0.473 46 A N -1.193 121.675 122.820 0.081 0.000 2.204 46 A HA -0.004 4.316 4.320 -0.000 0.000 0.220 46 A C 1.705 179.276 177.584 -0.022 0.000 1.165 46 A CA 1.663 53.752 52.037 0.087 0.000 0.671 46 A CB -0.552 18.632 19.000 0.307 0.000 0.792 46 A HN 0.677 nan 8.150 nan 0.000 0.473 47 L N -2.338 118.834 121.223 -0.084 0.000 2.966 47 L HA 0.197 4.537 4.340 -0.000 0.000 0.262 47 L C 1.694 178.413 176.870 -0.251 0.000 1.165 47 L CA 0.298 55.017 54.840 -0.202 0.000 0.978 47 L CB 0.019 41.930 42.059 -0.248 0.000 1.337 47 L HN 0.212 nan 8.230 nan 0.000 0.563 48 E N 2.260 122.309 120.200 -0.251 0.000 2.169 48 E HA -0.197 4.153 4.350 -0.000 0.000 0.202 48 E C -0.593 175.725 176.600 -0.470 0.000 1.016 48 E CA 2.071 58.306 56.400 -0.275 0.000 0.817 48 E CB -0.796 28.800 29.700 -0.172 0.000 0.736 48 E HN 0.328 nan 8.360 nan 0.000 0.462 49 P HA -0.196 nan 4.420 nan 0.000 0.215 49 P C 1.490 178.557 177.300 -0.388 0.000 1.157 49 P CA 1.395 64.076 63.100 -0.697 0.000 0.868 49 P CB -0.125 31.181 31.700 -0.657 0.000 0.788 50 L N -0.185 120.824 121.223 -0.358 0.000 1.956 50 L HA -0.182 4.158 4.340 -0.000 0.000 0.216 50 L C 2.962 179.702 176.870 -0.217 0.000 1.073 50 L CA 1.976 56.630 54.840 -0.310 0.000 0.762 50 L CB -1.114 40.785 42.059 -0.267 0.000 0.889 50 L HN -0.126 nan 8.230 nan 0.000 0.433 51 R N 0.222 120.621 120.500 -0.168 0.000 2.276 51 R HA -0.161 4.179 4.340 -0.000 0.000 0.243 51 R C 1.945 178.201 176.300 -0.073 0.000 1.161 51 R CA 1.080 57.122 56.100 -0.097 0.000 1.007 51 R CB -0.579 29.678 30.300 -0.071 0.000 0.867 51 R HN 0.408 nan 8.270 nan 0.000 0.472 52 A N 0.614 123.376 122.820 -0.096 0.000 2.251 52 A HA 0.077 4.397 4.320 -0.000 0.000 0.209 52 A C 1.467 178.993 177.584 -0.097 0.000 1.187 52 A CA 0.627 52.644 52.037 -0.034 0.000 0.823 52 A CB 0.298 19.344 19.000 0.076 0.000 0.846 52 A HN 0.218 nan 8.150 nan 0.000 0.486 53 V N -5.675 114.140 119.914 -0.165 0.000 3.355 53 V HA 0.270 4.390 4.120 -0.000 0.000 0.330 53 V C -0.044 175.993 176.094 -0.095 0.000 1.479 53 V CA 0.264 62.436 62.300 -0.213 0.000 1.150 53 V CB -0.443 31.029 31.823 -0.585 0.000 1.044 53 V HN 0.298 nan 8.190 nan 0.000 0.501 54 D N -0.143 120.225 120.400 -0.054 0.000 2.946 54 D HA -0.233 4.407 4.640 -0.000 0.000 0.202 54 D C 1.225 177.537 176.300 0.019 0.000 1.068 54 D CA 1.472 55.469 54.000 -0.005 0.000 1.011 54 D CB -1.100 39.716 40.800 0.027 0.000 1.105 54 D HN 0.937 nan 8.370 nan 0.000 0.425 55 A N 0.408 123.233 122.820 0.007 0.000 3.447 55 A HA 0.412 4.732 4.320 -0.000 0.000 0.142 55 A C 1.985 179.606 177.584 0.061 0.000 1.271 55 A CA 1.511 53.611 52.037 0.106 0.000 1.067 55 A CB -0.384 18.648 19.000 0.052 0.000 1.324 55 A HN 0.703 nan 8.150 nan 0.000 0.654 56 L N -3.851 117.401 121.223 0.047 0.000 2.848 56 L HA -0.269 4.071 4.340 -0.000 0.000 0.400 56 L C 1.456 178.353 176.870 0.044 0.000 2.308 56 L CA 1.822 56.661 54.840 -0.002 0.000 2.916 56 L CB -1.416 40.618 42.059 -0.042 0.000 1.824 56 L HN 0.880 nan 8.230 nan 0.000 0.807 57 G N -1.000 107.826 108.800 0.043 0.000 3.088 57 G HA2 0.134 4.094 3.960 -0.000 0.000 0.217 57 G HA3 0.134 4.094 3.960 -0.000 0.000 0.217 57 G C 1.113 176.026 174.900 0.021 0.000 1.159 57 G CA 0.331 45.447 45.100 0.027 0.000 0.760 57 G HN 0.377 nan 8.290 nan 0.000 0.550 58 R N -0.847 119.688 120.500 0.058 0.000 2.308 58 R HA 0.289 4.629 4.340 -0.000 0.000 0.202 58 R C -0.342 175.779 176.300 -0.299 0.000 0.898 58 R CA 0.130 56.178 56.100 -0.088 0.000 1.046 58 R CB 0.290 30.550 30.300 -0.066 0.000 1.026 58 R HN 0.336 nan 8.270 nan 0.000 0.512 59 F N -0.392 119.511 119.950 -0.080 0.000 2.661 59 F HA 0.433 4.960 4.527 -0.000 0.000 0.347 59 F C 0.236 176.016 175.800 -0.033 0.000 1.086 59 F CA -1.016 56.947 58.000 -0.062 0.000 1.016 59 F CB 1.139 40.089 39.000 -0.083 0.000 1.368 59 F HN -0.306 nan 8.300 nan 0.000 0.505 60 D N -0.473 120.064 120.400 0.228 0.000 2.596 60 D HA 0.710 5.350 4.640 -0.000 0.000 0.234 60 D C -1.711 174.690 176.300 0.168 0.000 1.181 60 D CA -0.414 53.666 54.000 0.134 0.000 0.856 60 D CB 2.637 43.494 40.800 0.095 0.000 1.498 60 D HN 0.644 nan 8.370 nan 0.000 0.446 61 A N 1.823 124.721 122.820 0.129 0.000 2.442 61 A HA 0.375 4.695 4.320 -0.000 0.000 0.284 61 A C -1.828 175.873 177.584 0.196 0.000 1.058 61 A CA -0.610 51.520 52.037 0.155 0.000 0.738 61 A CB 0.745 19.777 19.000 0.054 0.000 1.242 61 A HN 0.435 nan 8.150 nan 0.000 0.421 62 Y N 3.748 124.152 120.300 0.174 0.000 2.383 62 Y HA 0.670 5.220 4.550 -0.000 0.000 0.344 62 Y C -0.615 175.444 175.900 0.265 0.000 0.986 62 Y CA -0.823 57.376 58.100 0.165 0.000 1.175 62 Y CB 0.452 38.974 38.460 0.105 0.000 1.152 62 Y HN 0.526 nan 8.280 nan 0.000 0.511 63 I N 5.903 126.275 120.570 -0.331 0.000 2.406 63 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 63 I C -0.513 175.350 176.117 -0.423 0.000 0.999 63 I CA -0.634 60.510 61.300 -0.260 0.000 1.124 63 I CB 2.025 39.946 38.000 -0.132 0.000 1.289 63 I HN 0.490 nan 8.210 nan 0.000 0.441 64 T N 5.687 120.090 114.554 -0.252 0.000 2.893 64 T HA 0.327 4.677 4.350 -0.000 0.000 0.324 64 T C -0.566 174.072 174.700 -0.104 0.000 1.082 64 T CA -0.339 61.648 62.100 -0.189 0.000 0.983 64 T CB 1.318 70.170 68.868 -0.026 0.000 1.005 64 T HN 0.265 nan 8.240 nan 0.000 0.475 65 V N 4.600 124.432 119.914 -0.135 0.000 2.513 65 V HA 0.785 4.905 4.120 -0.000 0.000 0.299 65 V C -0.461 175.622 176.094 -0.018 0.000 1.035 65 V CA -0.762 61.509 62.300 -0.049 0.000 0.889 65 V CB 1.484 33.310 31.823 0.005 0.000 0.988 65 V HN 0.788 nan 8.190 nan 0.000 0.440 66 R N 4.361 124.879 120.500 0.029 0.000 2.584 66 R HA 0.633 4.973 4.340 -0.000 0.000 0.276 66 R C -0.558 175.777 176.300 0.057 0.000 1.046 66 R CA 0.282 56.411 56.100 0.047 0.000 0.906 66 R CB 1.886 32.207 30.300 0.035 0.000 1.215 66 R HN 1.483 nan 8.270 nan 0.000 0.449 67 G N 1.382 110.223 108.800 0.068 0.000 2.911 67 G HA2 0.333 4.293 3.960 -0.000 0.000 0.686 67 G HA3 0.333 4.293 3.960 -0.000 0.000 0.686 67 G C 0.229 175.164 174.900 0.057 0.000 1.136 67 G CA -0.285 44.849 45.100 0.055 0.000 0.764 67 G HN 1.383 nan 8.290 nan 0.000 0.626 68 G N 0.294 109.120 108.800 0.044 0.000 2.554 68 G HA2 0.527 4.487 3.960 -0.000 0.000 0.253 68 G HA3 0.527 4.487 3.960 -0.000 0.000 0.253 68 G C 1.133 176.052 174.900 0.032 0.000 1.172 68 G CA 1.198 46.318 45.100 0.034 0.000 0.950 68 G HN 2.874 nan 8.290 nan 0.000 0.557 69 G N -1.276 107.539 108.800 0.023 0.000 2.659 69 G HA2 0.638 4.598 3.960 -0.000 0.000 0.296 69 G HA3 0.638 4.598 3.960 -0.000 0.000 0.296 69 G C 0.421 175.319 174.900 -0.003 0.000 1.369 69 G CA 0.562 45.664 45.100 0.004 0.000 0.937 69 G HN 0.716 nan 8.290 nan 0.000 0.485 70 K N 0.260 120.640 120.400 -0.033 0.000 2.144 70 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 70 K C 2.531 179.016 176.600 -0.192 0.000 1.047 70 K CA 1.874 58.115 56.287 -0.076 0.000 0.927 70 K CB -0.032 32.372 32.500 -0.161 0.000 0.716 70 K HN 0.348 nan 8.250 nan 0.000 0.454 71 S N -0.293 115.312 115.700 -0.158 0.000 2.428 71 S HA -0.038 4.432 4.470 -0.000 0.000 0.230 71 S C 1.931 176.463 174.600 -0.113 0.000 1.014 71 S CA 1.065 59.163 58.200 -0.170 0.000 0.957 71 S CB -0.158 62.970 63.200 -0.120 0.000 0.784 71 S HN 0.519 nan 8.310 nan 0.000 0.499 72 G N 0.558 109.321 108.800 -0.061 0.000 2.403 72 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.216 72 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.216 72 G C 1.388 176.283 174.900 -0.009 0.000 1.154 72 G CA 0.373 45.457 45.100 -0.026 0.000 0.784 72 G HN 0.555 nan 8.290 nan 0.000 0.538 73 Q N -0.026 119.784 119.800 0.016 0.000 2.084 73 Q HA -0.009 4.331 4.340 -0.000 0.000 0.202 73 Q C 2.559 178.593 176.000 0.058 0.000 0.978 73 Q CA 0.977 56.834 55.803 0.090 0.000 0.844 73 Q CB -0.257 28.624 28.738 0.239 0.000 0.898 73 Q HN 0.505 nan 8.270 nan 0.000 0.426 74 I N 1.351 121.849 120.570 -0.121 0.000 2.315 74 I HA -0.294 3.876 4.170 -0.000 0.000 0.251 74 I C 1.661 177.749 176.117 -0.049 0.000 1.125 74 I CA 1.076 62.254 61.300 -0.202 0.000 1.392 74 I CB -0.292 37.452 38.000 -0.427 0.000 1.065 74 I HN 0.196 nan 8.210 nan 0.000 0.424 75 D N 0.811 121.187 120.400 -0.041 0.000 2.162 75 D HA -0.040 4.600 4.640 -0.000 0.000 0.205 75 D C 2.327 178.627 176.300 0.001 0.000 0.964 75 D CA 1.352 55.344 54.000 -0.012 0.000 0.847 75 D CB -0.021 40.772 40.800 -0.011 0.000 0.988 75 D HN 0.310 nan 8.370 nan 0.000 0.480 76 A N 1.587 124.412 122.820 0.008 0.000 1.865 76 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 76 A C 2.368 179.946 177.584 -0.011 0.000 1.191 76 A CA 1.120 53.159 52.037 0.003 0.000 0.623 76 A CB -0.932 18.077 19.000 0.016 0.000 0.826 76 A HN 0.161 nan 8.150 nan 0.000 0.444 77 I N -0.301 120.283 120.570 0.023 0.000 2.151 77 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 77 I C 2.602 178.695 176.117 -0.040 0.000 1.080 77 I CA 1.887 63.196 61.300 0.015 0.000 1.339 77 I CB -0.317 37.768 38.000 0.142 0.000 1.039 77 I HN 0.341 nan 8.210 nan 0.000 0.409 78 K N 1.209 121.591 120.400 -0.030 0.000 2.189 78 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 78 K C 1.995 178.520 176.600 -0.126 0.000 1.046 78 K CA 1.745 57.973 56.287 -0.098 0.000 0.928 78 K CB -0.327 32.139 32.500 -0.057 0.000 0.720 78 K HN 0.382 nan 8.250 nan 0.000 0.458 79 L N -0.499 120.680 121.223 -0.074 0.000 2.084 79 L HA -0.037 4.303 4.340 -0.000 0.000 0.202 79 L C 2.442 179.244 176.870 -0.114 0.000 1.074 79 L CA 1.301 56.102 54.840 -0.066 0.000 0.757 79 L CB -0.901 41.137 42.059 -0.035 0.000 0.918 79 L HN 0.341 nan 8.230 nan 0.000 0.444 80 G N 0.731 109.443 108.800 -0.147 0.000 2.553 80 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.218 80 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.218 80 G C 1.451 176.223 174.900 -0.214 0.000 1.195 80 G CA 1.260 46.224 45.100 -0.227 0.000 0.779 80 G HN 0.406 nan 8.290 nan 0.000 0.577 81 I N 1.489 121.939 120.570 -0.200 0.000 2.623 81 I HA -0.200 3.970 4.170 -0.000 0.000 0.261 81 I C 2.998 178.975 176.117 -0.234 0.000 1.204 81 I CA 0.810 61.977 61.300 -0.222 0.000 1.444 81 I CB -0.097 37.764 38.000 -0.232 0.000 1.094 81 I HN 0.300 nan 8.210 nan 0.000 0.451 82 A N 0.493 123.197 122.820 -0.192 0.000 1.924 82 A HA -0.006 4.314 4.320 -0.000 0.000 0.211 82 A C 2.388 179.927 177.584 -0.075 0.000 1.198 82 A CA 0.447 52.395 52.037 -0.148 0.000 0.657 82 A CB -0.183 18.758 19.000 -0.097 0.000 0.852 82 A HN 0.203 nan 8.150 nan 0.000 0.454 83 R N -0.311 120.143 120.500 -0.077 0.000 2.056 83 R HA 0.005 4.345 4.340 -0.000 0.000 0.227 83 R C 2.542 178.827 176.300 -0.025 0.000 1.149 83 R CA 1.195 57.269 56.100 -0.042 0.000 0.937 83 R CB -0.540 29.718 30.300 -0.071 0.000 0.835 83 R HN 0.442 nan 8.270 nan 0.000 0.430 84 A N 1.313 124.086 122.820 -0.078 0.000 1.940 84 A HA -0.220 4.101 4.320 -0.000 0.000 0.221 84 A C 2.019 179.643 177.584 0.066 0.000 1.190 84 A CA 1.533 53.569 52.037 -0.001 0.000 0.647 84 A CB -0.619 18.338 19.000 -0.073 0.000 0.821 84 A HN 0.277 nan 8.150 nan 0.000 0.457 85 L N -0.454 120.751 121.223 -0.030 0.000 2.456 85 L HA 0.005 4.345 4.340 -0.000 0.000 0.224 85 L C 1.984 178.963 176.870 0.182 0.000 1.148 85 L CA 1.211 56.046 54.840 -0.008 0.000 0.825 85 L CB -0.142 41.813 42.059 -0.173 0.000 0.937 85 L HN 0.142 nan 8.230 nan 0.000 0.450 86 V N -1.106 118.878 119.914 0.117 0.000 3.052 86 V HA -0.121 3.999 4.120 -0.000 0.000 0.254 86 V C 2.249 178.388 176.094 0.075 0.000 1.100 86 V CA 1.039 63.411 62.300 0.120 0.000 1.112 86 V CB -0.191 31.682 31.823 0.083 0.000 0.738 86 V HN 0.509 nan 8.190 nan 0.000 0.469 87 Q N -0.764 119.100 119.800 0.107 0.000 2.062 87 Q HA -0.182 4.158 4.340 -0.000 0.000 0.196 87 Q C 2.216 178.236 176.000 0.033 0.000 0.967 87 Q CA 1.736 57.626 55.803 0.144 0.000 0.832 87 Q CB -0.315 28.607 28.738 0.306 0.000 0.899 87 Q HN 0.723 nan 8.270 nan 0.000 0.442 88 Y N 1.640 121.734 120.300 -0.343 0.000 2.228 88 Y HA -0.222 4.328 4.550 -0.000 0.000 0.285 88 Y C 0.084 175.735 175.900 -0.414 0.000 1.178 88 Y CA 1.541 59.087 58.100 -0.924 0.000 1.202 88 Y CB 0.138 38.060 38.460 -0.896 0.000 0.974 88 Y HN 0.070 nan 8.280 nan 0.000 0.527 89 N N -1.068 117.383 118.700 -0.415 0.000 2.777 89 N HA 0.167 4.907 4.740 -0.000 0.000 0.260 89 N C -2.502 172.833 175.510 -0.292 0.000 1.113 89 N CA -1.363 51.349 53.050 -0.562 0.000 0.996 89 N CB 1.411 39.251 38.487 -1.079 0.000 1.584 89 N HN -0.184 nan 8.380 nan 0.000 0.573 90 P HA 0.004 nan 4.420 nan 0.000 0.226 90 P C -0.217 177.061 177.300 -0.036 0.000 1.153 90 P CA 0.954 64.017 63.100 -0.061 0.000 0.777 90 P CB 0.394 32.065 31.700 -0.049 0.000 0.794 91 D N -1.449 118.889 120.400 -0.103 0.000 2.378 91 D HA -0.079 4.561 4.640 -0.000 0.000 0.227 91 D C 1.619 177.988 176.300 0.116 0.000 1.012 91 D CA 0.615 54.597 54.000 -0.030 0.000 0.905 91 D CB -0.704 40.049 40.800 -0.078 0.000 0.895 91 D HN 0.374 nan 8.370 nan 0.000 0.532 92 Y N 0.289 120.596 120.300 0.011 0.000 2.420 92 Y HA 0.026 4.576 4.550 -0.000 0.000 0.292 92 Y C 2.214 178.128 175.900 0.024 0.000 1.119 92 Y CA -0.070 58.045 58.100 0.024 0.000 1.229 92 Y CB 0.289 38.766 38.460 0.028 0.000 1.026 92 Y HN -0.089 nan 8.280 nan 0.000 0.554 93 R N 0.577 121.183 120.500 0.176 0.000 2.082 93 R HA -0.196 4.144 4.340 -0.000 0.000 0.234 93 R C 2.407 178.757 176.300 0.084 0.000 1.136 93 R CA 1.267 57.431 56.100 0.105 0.000 0.935 93 R CB -0.767 29.575 30.300 0.070 0.000 0.842 93 R HN 0.190 nan 8.270 nan 0.000 0.430 94 A N 0.901 123.767 122.820 0.077 0.000 2.298 94 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 94 A C 1.633 179.251 177.584 0.056 0.000 1.193 94 A CA 1.433 53.503 52.037 0.056 0.000 0.697 94 A CB -0.121 18.909 19.000 0.050 0.000 0.774 94 A HN 0.104 nan 8.150 nan 0.000 0.492 95 K N -2.046 118.398 120.400 0.073 0.000 2.474 95 K HA 0.279 4.599 4.320 -0.000 0.000 0.204 95 K C 0.858 177.486 176.600 0.047 0.000 1.220 95 K CA 0.250 56.569 56.287 0.053 0.000 0.966 95 K CB 0.133 32.669 32.500 0.060 0.000 1.049 95 K HN 0.401 nan 8.250 nan 0.000 0.554 96 L N 0.926 122.192 121.223 0.070 0.000 2.513 96 L HA 0.153 4.493 4.340 -0.000 0.000 0.222 96 L C 1.969 178.869 176.870 0.050 0.000 1.096 96 L CA 0.835 55.746 54.840 0.119 0.000 0.857 96 L CB -0.116 42.039 42.059 0.159 0.000 1.026 96 L HN -0.131 nan 8.230 nan 0.000 0.469 97 K N 0.641 121.056 120.400 0.023 0.000 2.025 97 K HA -0.043 4.277 4.320 -0.000 0.000 0.207 97 K C -0.352 176.214 176.600 -0.056 0.000 1.049 97 K CA 1.315 57.598 56.287 -0.007 0.000 0.933 97 K CB -1.184 31.319 32.500 0.005 0.000 0.714 97 K HN 0.160 nan 8.250 nan 0.000 0.438 98 P HA -0.123 nan 4.420 nan 0.000 0.218 98 P C 0.763 177.969 177.300 -0.158 0.000 1.146 98 P CA 0.856 63.907 63.100 -0.082 0.000 0.813 98 P CB 0.176 31.842 31.700 -0.057 0.000 0.778 99 L N -2.313 118.760 121.223 -0.249 0.000 2.611 99 L HA 0.282 4.622 4.340 -0.000 0.000 0.229 99 L C 1.580 178.092 176.870 -0.597 0.000 1.137 99 L CA 0.986 55.506 54.840 -0.533 0.000 0.901 99 L CB -1.668 39.848 42.059 -0.905 0.000 1.098 99 L HN 0.151 nan 8.230 nan 0.000 0.456 100 G N 0.176 108.807 108.800 -0.281 0.000 2.225 100 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.272 100 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.272 100 G C 1.061 175.916 174.900 -0.076 0.000 0.996 100 G CA 0.714 45.718 45.100 -0.159 0.000 0.710 100 G HN 0.446 nan 8.290 nan 0.000 0.522 101 F N -0.360 119.572 119.950 -0.030 0.000 2.408 101 F HA 0.053 4.580 4.527 -0.000 0.000 0.300 101 F C 2.523 178.302 175.800 -0.035 0.000 1.090 101 F CA 0.774 58.752 58.000 -0.037 0.000 1.427 101 F CB -0.036 38.934 39.000 -0.050 0.000 1.070 101 F HN 0.279 nan 8.300 nan 0.000 0.549 102 L N -0.845 120.461 121.223 0.139 0.000 2.418 102 L HA 0.013 4.353 4.340 -0.000 0.000 0.218 102 L C 0.886 177.784 176.870 0.046 0.000 1.125 102 L CA 0.191 55.076 54.840 0.075 0.000 0.835 102 L CB -0.723 41.368 42.059 0.054 0.000 0.953 102 L HN -0.094 nan 8.230 nan 0.000 0.454 103 T N 0.431 115.008 114.554 0.039 0.000 2.868 103 T HA 0.154 4.504 4.350 -0.000 0.000 0.292 103 T C 0.403 175.118 174.700 0.026 0.000 1.028 103 T CA -0.408 61.706 62.100 0.022 0.000 1.059 103 T CB 1.375 70.248 68.868 0.007 0.000 0.991 103 T HN 0.031 nan 8.240 nan 0.000 0.531 104 R N 2.316 122.825 120.500 0.016 0.000 2.287 104 R HA 0.071 4.411 4.340 -0.000 0.000 0.316 104 R C -0.670 175.636 176.300 0.010 0.000 1.050 104 R CA -0.509 55.599 56.100 0.013 0.000 0.983 104 R CB 0.196 30.502 30.300 0.010 0.000 1.140 104 R HN 0.681 nan 8.270 nan 0.000 0.528 105 D N 3.488 123.895 120.400 0.012 0.000 2.899 105 D HA -0.120 4.520 4.640 -0.000 0.000 0.254 105 D C 0.786 177.088 176.300 0.004 0.000 1.320 105 D CA 0.420 54.424 54.000 0.007 0.000 0.929 105 D CB 0.738 41.542 40.800 0.008 0.000 1.148 105 D HN 0.614 nan 8.370 nan 0.000 0.571 106 A N 5.613 128.435 122.820 0.002 0.000 2.066 106 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 106 A C 1.117 178.701 177.584 0.001 0.000 1.157 106 A CA 0.340 52.378 52.037 0.002 0.000 0.670 106 A CB 0.086 19.086 19.000 0.001 0.000 0.804 106 A HN 0.583 nan 8.150 nan 0.000 0.453 107 R N 0.126 120.625 120.500 -0.001 0.000 2.485 107 R HA 0.247 4.587 4.340 -0.000 0.000 0.304 107 R C -1.040 175.259 176.300 -0.002 0.000 0.934 107 R CA 0.231 56.330 56.100 -0.003 0.000 1.102 107 R CB -0.033 30.264 30.300 -0.005 0.000 0.906 107 R HN 0.170 nan 8.270 nan 0.000 0.407 108 V N 2.627 122.540 119.914 -0.002 0.000 3.114 108 V HA 0.118 4.238 4.120 -0.000 0.000 0.308 108 V C 0.054 176.147 176.094 -0.001 0.000 1.168 108 V CA -1.183 61.117 62.300 -0.001 0.000 1.015 108 V CB 2.294 34.118 31.823 0.002 0.000 1.050 108 V HN 0.452 nan 8.190 nan 0.000 0.433 109 V N 2.180 122.094 119.914 -0.000 0.000 2.621 109 V HA -0.064 4.056 4.120 -0.000 0.000 0.300 109 V C 0.744 176.838 176.094 -0.000 0.000 1.031 109 V CA 0.695 62.995 62.300 0.000 0.000 1.210 109 V CB -0.181 31.643 31.823 0.002 0.000 0.864 109 V HN 0.940 nan 8.190 nan 0.000 0.477 110 E N 5.479 125.678 120.200 -0.002 0.000 2.373 110 E HA 0.116 4.466 4.350 -0.000 0.000 0.267 110 E C 0.677 177.274 176.600 -0.005 0.000 1.032 110 E CA -0.827 55.570 56.400 -0.005 0.000 0.889 110 E CB 0.498 30.193 29.700 -0.008 0.000 0.984 110 E HN 0.542 nan 8.360 nan 0.000 0.425 111 R N 3.301 123.796 120.500 -0.009 0.000 2.638 111 R HA -0.056 4.284 4.340 -0.000 0.000 0.268 111 R C -0.434 175.858 176.300 -0.012 0.000 1.006 111 R CA 0.385 56.480 56.100 -0.009 0.000 1.088 111 R CB 0.487 30.777 30.300 -0.016 0.000 0.950 111 R HN 0.404 nan 8.270 nan 0.000 0.419 112 K N 4.541 124.939 120.400 -0.003 0.000 2.231 112 K HA 0.090 4.410 4.320 -0.000 0.000 0.275 112 K C -0.717 175.877 176.600 -0.010 0.000 1.105 112 K CA -0.430 55.858 56.287 0.002 0.000 0.931 112 K CB 0.251 32.764 32.500 0.021 0.000 1.296 112 K HN 0.303 nan 8.250 nan 0.000 0.446 113 K N 2.578 122.946 120.400 -0.053 0.000 2.336 113 K HA 0.019 4.339 4.320 -0.000 0.000 0.262 113 K C -0.004 176.549 176.600 -0.078 0.000 0.992 113 K CA 0.040 56.243 56.287 -0.139 0.000 0.927 113 K CB -0.011 32.365 32.500 -0.207 0.000 0.956 113 K HN 0.361 nan 8.250 nan 0.000 0.495 114 Y N -1.336 118.958 120.300 -0.010 0.000 2.316 114 Y HA 0.514 5.064 4.550 -0.000 0.000 0.324 114 Y C 1.439 177.320 175.900 -0.032 0.000 1.267 114 Y CA -0.770 57.318 58.100 -0.020 0.000 1.311 114 Y CB 0.511 38.961 38.460 -0.016 0.000 1.267 114 Y HN 0.685 nan 8.280 nan 0.000 0.516 115 G N 1.056 109.982 108.800 0.210 0.000 2.498 115 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.229 115 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.229 115 G C 0.147 175.031 174.900 -0.026 0.000 1.156 115 G CA 0.200 45.359 45.100 0.098 0.000 0.680 115 G HN 0.654 nan 8.290 nan 0.000 0.512 116 K N 0.375 120.760 120.400 -0.026 0.000 2.118 116 K HA 0.465 4.785 4.320 -0.000 0.000 0.267 116 K C 0.943 177.517 176.600 -0.044 0.000 0.991 116 K CA -0.808 55.451 56.287 -0.047 0.000 0.916 116 K CB 0.881 33.372 32.500 -0.015 0.000 1.041 116 K HN 0.256 nan 8.250 nan 0.000 0.455 117 H N 1.740 120.827 119.070 0.029 0.000 2.422 117 H HA -0.061 4.495 4.556 -0.000 0.000 0.298 117 H C -0.023 175.315 175.328 0.017 0.000 1.098 117 H CA 1.387 57.450 56.048 0.024 0.000 1.315 117 H CB 0.443 30.216 29.762 0.019 0.000 1.382 117 H HN 0.395 nan 8.280 nan 0.000 0.523 118 K N -1.381 119.097 120.400 0.131 0.000 3.481 118 K HA 0.410 4.730 4.320 -0.000 0.000 0.166 118 K C 0.219 176.841 176.600 0.036 0.000 1.032 118 K CA 0.475 56.806 56.287 0.073 0.000 0.776 118 K CB 1.698 34.236 32.500 0.063 0.000 0.797 118 K HN 0.149 nan 8.250 nan 0.000 0.516 119 A N 0.679 123.509 122.820 0.017 0.000 1.347 119 A HA -0.334 3.986 4.320 -0.000 0.000 0.220 119 A C 1.464 179.042 177.584 -0.010 0.000 0.455 119 A CA 1.688 53.719 52.037 -0.009 0.000 1.100 119 A CB -0.982 18.015 19.000 -0.005 0.000 1.467 119 A HN 0.446 nan 8.150 nan 0.000 0.721 120 R N -1.596 118.908 120.500 0.008 0.000 2.167 120 R HA 0.178 4.518 4.340 -0.000 0.000 0.195 120 R C 1.007 177.327 176.300 0.032 0.000 1.027 120 R CA -0.047 56.059 56.100 0.010 0.000 1.114 120 R CB 0.011 30.315 30.300 0.006 0.000 1.075 120 R HN 0.465 nan 8.270 nan 0.000 0.538 121 R N 2.764 123.293 120.500 0.048 0.000 2.488 121 R HA 0.066 4.406 4.340 -0.000 0.000 0.317 121 R C -1.100 175.272 176.300 0.119 0.000 0.941 121 R CA 0.324 56.469 56.100 0.076 0.000 1.076 121 R CB -0.036 30.310 30.300 0.076 0.000 0.917 121 R HN 0.183 nan 8.270 nan 0.000 0.407 122 A N 7.871 130.758 122.820 0.112 0.000 2.312 122 A HA 0.614 4.934 4.320 -0.000 0.000 0.328 122 A C -2.146 175.552 177.584 0.191 0.000 1.158 122 A CA -1.624 50.480 52.037 0.112 0.000 0.821 122 A CB 0.765 19.815 19.000 0.083 0.000 1.170 122 A HN 0.630 nan 8.150 nan 0.000 0.490 123 P HA 0.098 nan 4.420 nan 0.000 0.268 123 P C -0.780 176.628 177.300 0.181 0.000 1.208 123 P CA 0.081 63.318 63.100 0.227 0.000 0.777 123 P CB 0.418 32.123 31.700 0.009 0.000 0.875 124 Q N 1.639 121.522 119.800 0.139 0.000 2.227 124 Q HA 0.500 4.840 4.340 -0.000 0.000 0.245 124 Q C -0.936 175.103 176.000 0.065 0.000 0.926 124 Q CA -0.697 55.116 55.803 0.016 0.000 0.895 124 Q CB 0.866 29.566 28.738 -0.063 0.000 1.230 124 Q HN 0.538 nan 8.270 nan 0.000 0.450 125 Y N -1.217 119.101 120.300 0.029 0.000 2.633 125 Y HA 0.762 5.312 4.550 -0.000 0.000 0.339 125 Y C -0.500 175.410 175.900 0.016 0.000 1.045 125 Y CA -0.973 57.139 58.100 0.021 0.000 1.098 125 Y CB 1.287 39.757 38.460 0.016 0.000 1.296 125 Y HN 0.878 nan 8.280 nan 0.000 0.494 126 S N -0.314 115.516 115.700 0.217 0.000 2.748 126 S HA 0.544 5.014 4.470 -0.000 0.000 0.299 126 S C -0.862 173.868 174.600 0.216 0.000 1.119 126 S CA -1.052 57.224 58.200 0.127 0.000 0.997 126 S CB 0.523 63.767 63.200 0.073 0.000 1.223 126 S HN 0.629 nan 8.310 nan 0.000 0.541 127 K N 0.425 120.898 120.400 0.122 0.000 4.926 127 K HA -0.150 4.170 4.320 -0.000 0.000 0.412 127 K C -0.174 176.508 176.600 0.136 0.000 0.867 127 K CA 1.215 57.564 56.287 0.103 0.000 0.998 127 K CB -1.196 31.344 32.500 0.067 0.000 1.967 127 K HN 0.704 nan 8.250 nan 0.000 0.314 128 R N 0.000 120.586 120.500 0.143 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.184 56.100 0.141 0.000 0.921 128 R CB 0.000 30.440 30.300 0.234 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535