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 2w4y_1_C DATA FIRST_RESID 1 DATA SEQUENCE ALGDTLTITL GGSGGTAKVL RKINQDGYTS EYYLPETSSS FRAKVRHTKE DATA SEQUENCE SVKPNQVQYE RHNVEFTETV YASGSTPEFV RQAYVVIRHK VGDVSATVSD DATA SEQUENCE LGEALSFYLN EALYGKLIGW ES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.642 177.584 0.097 0.000 1.274 1 A CA 0.000 52.082 52.037 0.075 0.000 0.836 1 A CB 0.000 19.032 19.000 0.054 0.000 0.831 2 L N 0.046 121.353 121.223 0.140 0.000 2.253 2 L HA 0.470 4.810 4.340 0.000 0.000 0.205 2 L C 1.222 178.194 176.870 0.171 0.000 1.078 2 L CA 1.285 56.227 54.840 0.170 0.000 0.805 2 L CB 0.387 42.597 42.059 0.251 0.000 0.963 2 L HN 0.958 nan 8.230 nan 0.000 0.459 3 G N -0.683 108.229 108.800 0.187 0.000 2.453 3 G HA2 -0.145 3.815 3.960 0.000 0.000 0.665 3 G HA3 -0.145 3.815 3.960 0.000 0.000 0.665 3 G C -0.650 174.383 174.900 0.222 0.000 1.411 3 G CA -0.547 44.651 45.100 0.164 0.000 0.889 3 G HN -0.064 nan 8.290 nan 0.000 0.651 4 D N -0.343 120.140 120.400 0.138 0.000 2.265 4 D HA 0.070 4.710 4.640 0.000 0.000 0.208 4 D C 1.856 178.279 176.300 0.206 0.000 0.977 4 D CA 2.330 56.398 54.000 0.113 0.000 0.871 4 D CB 0.161 40.998 40.800 0.062 0.000 0.925 4 D HN 0.945 nan 8.370 nan 0.000 0.485 5 T N -2.807 111.909 114.554 0.271 0.000 2.865 5 T HA 0.642 4.992 4.350 0.000 0.000 0.294 5 T C -0.846 173.938 174.700 0.140 0.000 1.119 5 T CA -1.031 61.232 62.100 0.273 0.000 1.007 5 T CB 2.211 71.142 68.868 0.106 0.000 1.225 5 T HN -0.020 nan 8.240 nan 0.000 0.515 6 L N 0.970 122.159 121.223 -0.056 0.000 2.516 6 L HA 0.621 4.961 4.340 0.000 0.000 0.267 6 L C -1.139 175.603 176.870 -0.213 0.000 0.957 6 L CA -0.424 54.225 54.840 -0.318 0.000 0.860 6 L CB 2.190 43.710 42.059 -0.898 0.000 1.265 6 L HN 0.932 nan 8.230 nan 0.000 0.403 7 T N 5.883 120.338 114.554 -0.166 0.000 2.767 7 T HA 0.517 4.867 4.350 0.000 0.000 0.284 7 T C -0.032 174.539 174.700 -0.215 0.000 0.973 7 T CA -0.110 61.886 62.100 -0.172 0.000 0.996 7 T CB 0.978 69.780 68.868 -0.110 0.000 0.927 7 T HN 0.358 nan 8.240 nan 0.000 0.456 8 I N 3.557 123.932 120.570 -0.325 0.000 2.306 8 I HA 0.190 4.360 4.170 0.000 0.000 0.288 8 I C 0.312 176.287 176.117 -0.236 0.000 1.036 8 I CA -0.480 60.591 61.300 -0.382 0.000 1.221 8 I CB 0.944 38.570 38.000 -0.623 0.000 1.385 8 I HN 0.542 nan 8.210 nan 0.000 0.472 9 T N 7.597 122.088 114.554 -0.105 0.000 2.875 9 T HA 0.379 4.729 4.350 0.000 0.000 0.307 9 T C 0.318 174.993 174.700 -0.042 0.000 1.013 9 T CA -0.476 61.578 62.100 -0.077 0.000 0.970 9 T CB -0.087 68.762 68.868 -0.033 0.000 0.986 9 T HN 0.291 nan 8.240 nan 0.000 0.536 10 L N 2.372 123.551 121.223 -0.072 0.000 2.490 10 L HA 0.338 4.678 4.340 0.000 0.000 0.274 10 L C 1.531 178.395 176.870 -0.010 0.000 1.201 10 L CA 0.312 55.135 54.840 -0.028 0.000 0.869 10 L CB 0.047 42.086 42.059 -0.034 0.000 1.123 10 L HN 0.934 nan 8.230 nan 0.000 0.484 11 G N 1.839 110.641 108.800 0.004 0.000 2.136 11 G HA2 -0.025 3.935 3.960 0.000 0.000 0.242 11 G HA3 -0.025 3.935 3.960 0.000 0.000 0.242 11 G C 0.649 175.562 174.900 0.021 0.000 0.989 11 G CA 0.206 45.312 45.100 0.010 0.000 0.682 11 G HN 1.454 nan 8.290 nan 0.000 0.522 12 G N -0.776 108.042 108.800 0.030 0.000 2.645 12 G HA2 0.137 4.097 3.960 0.000 0.000 0.246 12 G HA3 0.137 4.097 3.960 0.000 0.000 0.246 12 G C 0.530 175.448 174.900 0.031 0.000 1.322 12 G CA 0.903 46.029 45.100 0.045 0.000 0.898 12 G HN 2.029 nan 8.290 nan 0.000 0.573 13 S N 0.609 116.332 115.700 0.037 0.000 2.593 13 S HA 0.443 4.913 4.470 0.000 0.000 0.300 13 S C 1.923 176.532 174.600 0.016 0.000 1.267 13 S CA 1.891 60.107 58.200 0.027 0.000 1.065 13 S CB -0.244 62.976 63.200 0.033 0.000 0.807 13 S HN 2.760 nan 8.310 nan 0.000 0.499 14 G N 3.237 112.041 108.800 0.007 0.000 2.189 14 G HA2 -0.215 3.745 3.960 0.000 0.000 0.267 14 G HA3 -0.215 3.745 3.960 0.000 0.000 0.267 14 G C 0.695 175.592 174.900 -0.005 0.000 0.975 14 G CA 0.510 45.611 45.100 0.001 0.000 0.644 14 G HN 1.273 nan 8.290 nan 0.000 0.537 15 G N -0.900 107.895 108.800 -0.007 0.000 2.485 15 G HA2 0.479 4.439 3.960 0.000 0.000 0.260 15 G HA3 0.479 4.439 3.960 0.000 0.000 0.260 15 G C 0.180 175.060 174.900 -0.033 0.000 1.459 15 G CA 0.584 45.675 45.100 -0.015 0.000 1.060 15 G HN 0.609 nan 8.290 nan 0.000 0.546 16 T N 1.104 115.630 114.554 -0.047 0.000 2.723 16 T HA 0.519 4.869 4.350 0.000 0.000 0.297 16 T C 0.522 175.151 174.700 -0.118 0.000 0.925 16 T CA 0.029 62.084 62.100 -0.074 0.000 1.030 16 T CB 0.720 69.544 68.868 -0.073 0.000 0.905 16 T HN 0.735 nan 8.240 nan 0.000 0.502 17 A N 4.518 127.269 122.820 -0.115 0.000 2.409 17 A HA 0.487 4.807 4.320 0.000 0.000 0.262 17 A C 0.321 177.775 177.584 -0.217 0.000 1.113 17 A CA -0.364 51.585 52.037 -0.147 0.000 0.790 17 A CB 0.287 19.224 19.000 -0.105 0.000 1.046 17 A HN 0.542 nan 8.150 nan 0.000 0.496 18 K N 2.856 123.074 120.400 -0.304 0.000 2.575 18 K HA 0.276 4.596 4.320 0.000 0.000 0.236 18 K C -1.003 175.407 176.600 -0.316 0.000 0.976 18 K CA -0.456 55.579 56.287 -0.420 0.000 0.985 18 K CB 1.413 33.423 32.500 -0.816 0.000 1.198 18 K HN 0.486 nan 8.250 nan 0.000 0.464 19 V N 5.780 125.569 119.914 -0.207 0.000 2.389 19 V HA 0.296 4.416 4.120 0.000 0.000 0.264 19 V C -0.158 175.877 176.094 -0.099 0.000 1.049 19 V CA -0.515 61.703 62.300 -0.136 0.000 0.932 19 V CB -0.064 31.710 31.823 -0.083 0.000 1.011 19 V HN 0.516 nan 8.190 nan 0.000 0.475 20 L N 7.251 128.433 121.223 -0.070 0.000 2.399 20 L HA 0.668 5.008 4.340 0.000 0.000 0.266 20 L C 0.402 177.373 176.870 0.169 0.000 1.114 20 L CA -0.862 53.999 54.840 0.035 0.000 0.804 20 L CB 0.892 43.000 42.059 0.081 0.000 1.146 20 L HN 0.483 nan 8.230 nan 0.000 0.451 21 R N 1.501 122.101 120.500 0.168 0.000 2.407 21 R HA 0.291 4.631 4.340 0.000 0.000 0.303 21 R C -0.400 175.959 176.300 0.100 0.000 0.981 21 R CA -0.799 55.390 56.100 0.148 0.000 0.905 21 R CB 1.565 31.915 30.300 0.083 0.000 1.099 21 R HN 0.480 nan 8.270 nan 0.000 0.459 22 K N 3.065 123.410 120.400 -0.092 0.000 2.379 22 K HA 0.071 4.391 4.320 0.000 0.000 0.284 22 K C 1.197 177.655 176.600 -0.236 0.000 1.044 22 K CA 0.110 56.059 56.287 -0.562 0.000 0.974 22 K CB 0.366 32.480 32.500 -0.644 0.000 0.962 22 K HN 0.676 nan 8.250 nan 0.000 0.474 23 I N -0.164 120.287 120.570 -0.199 0.000 4.227 23 I HA 0.368 4.538 4.170 0.000 0.000 0.334 23 I C -0.388 175.669 176.117 -0.100 0.000 1.341 23 I CA -0.567 60.680 61.300 -0.088 0.000 1.123 23 I CB 0.494 38.483 38.000 -0.018 0.000 1.097 23 I HN 0.433 nan 8.210 nan 0.000 0.399 24 N N 1.493 120.110 118.700 -0.138 0.000 3.171 24 N HA 0.358 5.098 4.740 0.000 0.000 0.239 24 N C -1.855 173.597 175.510 -0.098 0.000 1.275 24 N CA -0.293 52.698 53.050 -0.098 0.000 0.920 24 N CB 1.485 39.930 38.487 -0.070 0.000 1.554 24 N HN 0.239 nan 8.380 nan 0.000 0.504 25 Q N 2.096 121.856 119.800 -0.067 0.000 2.444 25 Q HA 0.486 4.826 4.340 0.000 0.000 0.239 25 Q C -2.217 173.754 176.000 -0.048 0.000 0.853 25 Q CA -0.425 55.352 55.803 -0.043 0.000 0.856 25 Q CB 0.835 29.549 28.738 -0.040 0.000 1.413 25 Q HN 0.466 nan 8.270 nan 0.000 0.437 26 D N 2.343 122.717 120.400 -0.043 0.000 2.756 26 D HA 0.558 5.198 4.640 0.000 0.000 0.226 26 D C 0.094 176.350 176.300 -0.074 0.000 1.186 26 D CA 0.149 54.107 54.000 -0.071 0.000 0.845 26 D CB 1.859 42.628 40.800 -0.052 0.000 1.610 26 D HN 0.870 nan 8.370 nan 0.000 0.465 27 G N 1.514 110.215 108.800 -0.165 0.000 2.305 27 G HA2 -0.356 3.604 3.960 0.000 0.000 0.287 27 G HA3 -0.356 3.604 3.960 0.000 0.000 0.287 27 G C 0.137 175.043 174.900 0.010 0.000 1.036 27 G CA 0.718 45.734 45.100 -0.141 0.000 0.887 27 G HN 0.594 nan 8.290 nan 0.000 0.505 28 Y N -3.172 117.183 120.300 0.092 0.000 3.305 28 Y HA -0.201 4.349 4.550 0.000 0.000 0.209 28 Y C 0.877 176.892 175.900 0.191 0.000 1.354 28 Y CA 0.917 59.114 58.100 0.162 0.000 1.392 28 Y CB -2.145 36.419 38.460 0.174 0.000 1.446 28 Y HN 0.567 nan 8.280 nan 0.000 0.553 29 T N -0.015 114.650 114.554 0.185 0.000 3.032 29 T HA 0.622 4.972 4.350 0.000 0.000 0.312 29 T C -0.264 174.496 174.700 0.100 0.000 1.078 29 T CA -0.729 61.453 62.100 0.137 0.000 1.028 29 T CB 2.058 70.979 68.868 0.089 0.000 1.091 29 T HN 0.109 nan 8.240 nan 0.000 0.457 30 S N 1.895 117.673 115.700 0.129 0.000 2.648 30 S HA 0.745 5.215 4.470 0.000 0.000 0.305 30 S C -0.870 173.808 174.600 0.131 0.000 1.094 30 S CA -0.872 57.400 58.200 0.120 0.000 0.983 30 S CB 1.938 65.296 63.200 0.263 0.000 1.101 30 S HN 0.775 nan 8.310 nan 0.000 0.514 31 E N 0.784 121.003 120.200 0.032 0.000 2.307 31 E HA 0.413 4.763 4.350 0.000 0.000 0.280 31 E C -2.041 174.548 176.600 -0.019 0.000 0.900 31 E CA -0.374 56.082 56.400 0.093 0.000 0.790 31 E CB 0.907 30.624 29.700 0.028 0.000 1.261 31 E HN 0.555 nan 8.360 nan 0.000 0.405 32 Y N 2.152 122.516 120.300 0.107 0.000 2.509 32 Y HA 0.592 5.142 4.550 0.000 0.000 0.341 32 Y C -0.807 175.218 175.900 0.207 0.000 1.038 32 Y CA -0.738 57.435 58.100 0.122 0.000 1.089 32 Y CB 1.627 40.135 38.460 0.079 0.000 1.241 32 Y HN 0.505 nan 8.280 nan 0.000 0.468 33 Y N 2.021 122.420 120.300 0.165 0.000 2.552 33 Y HA 0.648 5.198 4.550 0.000 0.000 0.337 33 Y C -2.319 173.646 175.900 0.109 0.000 1.094 33 Y CA -1.663 56.508 58.100 0.119 0.000 1.028 33 Y CB 1.678 40.182 38.460 0.074 0.000 1.321 33 Y HN 0.548 nan 8.280 nan 0.000 0.456 34 L N 8.603 129.531 121.223 -0.492 0.000 2.573 34 L HA 0.624 4.964 4.340 0.000 0.000 0.260 34 L C -3.040 173.503 176.870 -0.545 0.000 0.997 34 L CA -1.705 52.887 54.840 -0.413 0.000 0.890 34 L CB 1.859 43.837 42.059 -0.134 0.000 1.179 34 L HN 0.408 nan 8.230 nan 0.000 0.439 35 P HA 0.389 nan 4.420 nan 0.000 0.282 35 P C -1.116 176.155 177.300 -0.049 0.000 1.249 35 P CA -0.146 62.762 63.100 -0.320 0.000 0.806 35 P CB 1.801 33.392 31.700 -0.181 0.000 0.984 36 E N -0.109 120.144 120.200 0.088 0.000 2.445 36 E HA 0.216 4.566 4.350 0.000 0.000 0.273 36 E C 1.109 177.826 176.600 0.195 0.000 0.961 36 E CA -0.626 55.840 56.400 0.109 0.000 0.807 36 E CB 1.149 30.921 29.700 0.119 0.000 1.362 36 E HN 0.380 nan 8.360 nan 0.000 0.453 37 T N -1.666 112.970 114.554 0.136 0.000 2.635 37 T HA -0.226 4.124 4.350 0.000 0.000 0.267 37 T C 1.701 176.551 174.700 0.250 0.000 1.040 37 T CA 2.179 64.363 62.100 0.140 0.000 1.156 37 T CB -0.383 68.533 68.868 0.081 0.000 0.863 37 T HN 0.402 nan 8.240 nan 0.000 0.430 38 S N 0.536 116.354 115.700 0.198 0.000 2.502 38 S HA 0.399 4.869 4.470 0.000 0.000 0.215 38 S C 0.886 175.383 174.600 -0.173 0.000 1.009 38 S CA -0.088 58.212 58.200 0.166 0.000 0.908 38 S CB 0.034 63.267 63.200 0.055 0.000 0.801 38 S HN 0.911 nan 8.310 nan 0.000 0.505 39 S N 0.916 116.384 115.700 -0.385 0.000 2.656 39 S HA 0.766 5.236 4.470 0.000 0.000 0.273 39 S C -0.972 173.259 174.600 -0.616 0.000 1.168 39 S CA -0.330 57.300 58.200 -0.950 0.000 0.817 39 S CB 1.510 64.300 63.200 -0.683 0.000 1.146 39 S HN 0.727 nan 8.310 nan 0.000 0.475 40 S N 0.097 115.388 115.700 -0.682 0.000 2.549 40 S HA 0.842 5.312 4.470 0.000 0.000 0.280 40 S C -1.532 172.776 174.600 -0.486 0.000 1.109 40 S CA -0.793 57.229 58.200 -0.298 0.000 0.905 40 S CB 0.720 63.946 63.200 0.042 0.000 1.081 40 S HN 0.590 nan 8.310 nan 0.000 0.477 41 F N 1.110 120.971 119.950 -0.149 0.000 2.480 41 F HA 0.759 5.286 4.527 0.000 0.000 0.329 41 F C 0.580 176.390 175.800 0.015 0.000 1.091 41 F CA -0.691 57.251 58.000 -0.096 0.000 0.972 41 F CB 1.962 40.867 39.000 -0.158 0.000 1.150 41 F HN 0.768 nan 8.300 nan 0.000 0.467 42 R N 1.708 122.337 120.500 0.215 0.000 2.548 42 R HA 0.822 5.162 4.340 0.000 0.000 0.280 42 R C -2.017 174.409 176.300 0.209 0.000 1.061 42 R CA -0.626 55.626 56.100 0.254 0.000 0.915 42 R CB 1.636 32.089 30.300 0.255 0.000 1.210 42 R HN 0.830 nan 8.270 nan 0.000 0.442 43 A N 4.060 127.022 122.820 0.237 0.000 2.365 43 A HA 0.672 4.992 4.320 0.000 0.000 0.318 43 A C -1.193 176.573 177.584 0.303 0.000 1.091 43 A CA -0.798 51.406 52.037 0.278 0.000 0.763 43 A CB 1.430 20.532 19.000 0.169 0.000 1.248 43 A HN 0.719 nan 8.150 nan 0.000 0.442 44 K N 0.980 121.533 120.400 0.255 0.000 2.422 44 K HA 0.648 4.968 4.320 0.000 0.000 0.251 44 K C -1.564 175.124 176.600 0.148 0.000 0.933 44 K CA -0.718 55.685 56.287 0.193 0.000 0.798 44 K CB 2.696 35.263 32.500 0.111 0.000 1.238 44 K HN 0.381 nan 8.250 nan 0.000 0.428 45 V N 2.933 122.928 119.914 0.134 0.000 2.487 45 V HA 0.499 4.619 4.120 0.000 0.000 0.298 45 V C -0.589 175.488 176.094 -0.027 0.000 1.028 45 V CA -0.815 61.514 62.300 0.047 0.000 0.860 45 V CB 1.616 33.500 31.823 0.103 0.000 0.991 45 V HN 0.681 nan 8.190 nan 0.000 0.427 46 R N 3.047 123.458 120.500 -0.147 0.000 2.628 46 R HA 0.632 4.972 4.340 0.000 0.000 0.288 46 R C -1.349 174.797 176.300 -0.258 0.000 0.980 46 R CA -0.820 55.210 56.100 -0.117 0.000 0.891 46 R CB 2.127 32.405 30.300 -0.037 0.000 1.188 46 R HN 0.723 nan 8.270 nan 0.000 0.450 47 H N 0.954 120.120 119.070 0.159 0.000 2.529 47 H HA 0.441 4.997 4.556 0.000 0.000 0.348 47 H C -0.578 174.767 175.328 0.028 0.000 1.079 47 H CA -0.474 55.661 56.048 0.145 0.000 1.198 47 H CB 2.482 32.373 29.762 0.215 0.000 1.521 47 H HN 0.493 nan 8.280 nan 0.000 0.514 48 T N 2.168 116.746 114.554 0.039 0.000 2.906 48 T HA 0.340 4.690 4.350 0.000 0.000 0.295 48 T C -0.294 174.349 174.700 -0.096 0.000 1.075 48 T CA -0.957 61.124 62.100 -0.032 0.000 1.005 48 T CB 2.415 71.259 68.868 -0.040 0.000 1.136 48 T HN 0.357 nan 8.240 nan 0.000 0.498 49 K N 1.950 122.300 120.400 -0.084 0.000 2.507 49 K HA 0.291 4.611 4.320 0.000 0.000 0.253 49 K C -0.256 176.313 176.600 -0.052 0.000 0.969 49 K CA -0.457 55.777 56.287 -0.088 0.000 0.908 49 K CB 0.927 33.370 32.500 -0.094 0.000 1.127 49 K HN 0.591 nan 8.250 nan 0.000 0.437 50 E N 1.059 121.237 120.200 -0.037 0.000 2.438 50 E HA -0.035 4.315 4.350 0.000 0.000 0.261 50 E C -0.227 176.374 176.600 0.001 0.000 1.103 50 E CA -0.012 56.384 56.400 -0.006 0.000 0.959 50 E CB 0.440 30.158 29.700 0.030 0.000 0.958 50 E HN 0.610 nan 8.360 nan 0.000 0.447 51 S N 0.471 116.174 115.700 0.005 0.000 2.714 51 S HA 0.010 4.480 4.470 0.000 0.000 0.318 51 S C 0.294 174.900 174.600 0.011 0.000 1.219 51 S CA -0.762 57.442 58.200 0.006 0.000 1.175 51 S CB -0.388 62.816 63.200 0.006 0.000 0.961 51 S HN 0.304 nan 8.310 nan 0.000 0.518 52 V N 4.680 124.595 119.914 0.001 0.000 2.493 52 V HA 0.133 4.253 4.120 0.000 0.000 0.292 52 V C 0.630 176.726 176.094 0.003 0.000 1.016 52 V CA 0.361 62.659 62.300 -0.002 0.000 1.097 52 V CB -0.555 31.261 31.823 -0.011 0.000 0.947 52 V HN 0.816 nan 8.190 nan 0.000 0.479 53 K N 5.230 125.635 120.400 0.008 0.000 2.318 53 K HA 0.463 4.783 4.320 0.000 0.000 0.249 53 K C -1.842 174.762 176.600 0.005 0.000 0.942 53 K CA -1.738 54.555 56.287 0.009 0.000 0.808 53 K CB 1.949 34.459 32.500 0.017 0.000 1.189 53 K HN 0.226 nan 8.250 nan 0.000 0.428 54 P HA -0.304 nan 4.420 nan 0.000 0.235 54 P C -0.458 176.843 177.300 0.001 0.000 0.775 54 P CA 1.470 64.572 63.100 0.002 0.000 1.099 54 P CB 0.090 31.793 31.700 0.004 0.000 0.733 55 N N 0.831 119.534 118.700 0.004 0.000 3.301 55 N HA 0.184 4.924 4.740 0.000 0.000 0.289 55 N C -0.252 175.264 175.510 0.009 0.000 1.343 55 N CA 0.187 53.239 53.050 0.004 0.000 1.136 55 N CB 0.459 38.949 38.487 0.005 0.000 1.402 55 N HN 0.416 nan 8.380 nan 0.000 0.516 56 Q N -0.919 118.885 119.800 0.008 0.000 2.534 56 Q HA 0.443 4.783 4.340 0.000 0.000 0.290 56 Q C -0.732 175.266 176.000 -0.005 0.000 0.991 56 Q CA -0.776 55.039 55.803 0.020 0.000 0.783 56 Q CB 1.935 30.698 28.738 0.042 0.000 1.470 56 Q HN -0.014 nan 8.270 nan 0.000 0.406 57 V N 1.392 121.301 119.914 -0.009 0.000 2.775 57 V HA 0.122 4.242 4.120 0.000 0.000 0.299 57 V C -0.211 175.768 176.094 -0.192 0.000 1.062 57 V CA -0.154 62.064 62.300 -0.137 0.000 1.063 57 V CB 1.210 32.900 31.823 -0.221 0.000 0.994 57 V HN 0.631 nan 8.190 nan 0.000 0.483 58 Q N 2.492 122.128 119.800 -0.273 0.000 2.290 58 Q HA 0.419 4.759 4.340 0.000 0.000 0.259 58 Q C -1.691 174.087 176.000 -0.370 0.000 0.941 58 Q CA -0.469 55.214 55.803 -0.200 0.000 0.912 58 Q CB 1.015 29.685 28.738 -0.114 0.000 1.244 58 Q HN 0.706 nan 8.270 nan 0.000 0.441 59 Y N 1.260 121.513 120.300 -0.079 0.000 2.534 59 Y HA 0.401 4.951 4.550 0.000 0.000 0.329 59 Y C -0.046 175.726 175.900 -0.213 0.000 1.154 59 Y CA -0.650 57.365 58.100 -0.141 0.000 1.192 59 Y CB 1.590 39.974 38.460 -0.126 0.000 1.275 59 Y HN 0.524 nan 8.280 nan 0.000 0.491 60 E N 1.133 121.208 120.200 -0.209 0.000 2.266 60 E HA 0.533 4.883 4.350 0.000 0.000 0.268 60 E C -1.209 175.095 176.600 -0.492 0.000 0.879 60 E CA -1.133 55.046 56.400 -0.370 0.000 0.762 60 E CB 2.546 31.968 29.700 -0.464 0.000 1.199 60 E HN 0.432 nan 8.360 nan 0.000 0.422 61 R N 1.394 121.630 120.500 -0.440 0.000 2.589 61 R HA 0.435 4.775 4.340 0.000 0.000 0.293 61 R C -0.843 175.178 176.300 -0.464 0.000 0.963 61 R CA -0.757 55.129 56.100 -0.356 0.000 0.905 61 R CB 1.242 31.449 30.300 -0.156 0.000 1.144 61 R HN 0.479 nan 8.270 nan 0.000 0.459 62 H N 1.791 120.897 119.070 0.061 0.000 2.744 62 H HA 0.249 4.805 4.556 0.000 0.000 0.339 62 H C -0.911 174.413 175.328 -0.006 0.000 1.004 62 H CA -0.750 55.332 56.048 0.057 0.000 1.257 62 H CB 1.816 31.686 29.762 0.181 0.000 1.552 62 H HN 0.518 nan 8.280 nan 0.000 0.522 63 N N 2.492 121.201 118.700 0.015 0.000 2.238 63 N HA 0.376 5.116 4.740 0.000 0.000 0.302 63 N C -1.574 173.930 175.510 -0.010 0.000 1.072 63 N CA -0.443 52.618 53.050 0.017 0.000 0.792 63 N CB 2.567 41.047 38.487 -0.013 0.000 1.425 63 N HN 0.228 nan 8.380 nan 0.000 0.478 64 V N 2.004 121.934 119.914 0.027 0.000 2.686 64 V HA 0.458 4.578 4.120 0.000 0.000 0.306 64 V C -0.645 175.464 176.094 0.025 0.000 1.065 64 V CA -0.745 61.561 62.300 0.010 0.000 0.894 64 V CB 1.729 33.527 31.823 -0.041 0.000 1.004 64 V HN 0.751 nan 8.190 nan 0.000 0.424 65 E N 4.259 124.511 120.200 0.086 0.000 2.260 65 E HA 0.463 4.813 4.350 0.000 0.000 0.266 65 E C -2.014 174.801 176.600 0.358 0.000 0.887 65 E CA -0.540 55.954 56.400 0.156 0.000 0.777 65 E CB 1.617 31.365 29.700 0.080 0.000 1.205 65 E HN 0.391 nan 8.360 nan 0.000 0.414 66 F N 1.742 121.761 119.950 0.114 0.000 2.404 66 F HA 0.439 4.966 4.527 0.000 0.000 0.339 66 F C 0.329 176.184 175.800 0.091 0.000 1.105 66 F CA -0.784 57.276 58.000 0.098 0.000 1.087 66 F CB 2.021 41.071 39.000 0.083 0.000 1.143 66 F HN 0.233 nan 8.300 nan 0.000 0.491 67 T N 2.124 116.824 114.554 0.243 0.000 3.186 67 T HA 0.175 4.525 4.350 0.000 0.000 0.320 67 T C -0.683 173.992 174.700 -0.041 0.000 0.955 67 T CA -0.776 61.386 62.100 0.104 0.000 1.030 67 T CB 1.420 70.337 68.868 0.081 0.000 1.013 67 T HN 0.583 nan 8.240 nan 0.000 0.454 68 E N 2.454 122.559 120.200 -0.157 0.000 2.227 68 E HA 0.466 4.816 4.350 0.000 0.000 0.282 68 E C -0.880 175.449 176.600 -0.451 0.000 1.015 68 E CA -0.482 55.608 56.400 -0.517 0.000 0.823 68 E CB 0.756 30.098 29.700 -0.596 0.000 1.081 68 E HN 0.407 nan 8.360 nan 0.000 0.396 69 T N 4.002 118.223 114.554 -0.556 0.000 2.809 69 T HA 0.274 4.624 4.350 0.000 0.000 0.296 69 T C -0.685 173.553 174.700 -0.769 0.000 1.015 69 T CA -0.612 61.183 62.100 -0.508 0.000 0.954 69 T CB 1.076 69.766 68.868 -0.296 0.000 0.950 69 T HN 0.273 nan 8.240 nan 0.000 0.450 70 V N 5.079 124.479 119.914 -0.857 0.000 2.385 70 V HA 0.290 4.410 4.120 0.000 0.000 0.269 70 V C -0.235 175.511 176.094 -0.580 0.000 1.043 70 V CA -0.966 60.812 62.300 -0.870 0.000 0.906 70 V CB -0.391 30.785 31.823 -1.078 0.000 0.995 70 V HN 0.791 nan 8.190 nan 0.000 0.467 71 Y N 2.462 122.638 120.300 -0.207 0.000 2.457 71 Y HA 0.402 4.952 4.550 0.000 0.000 0.341 71 Y C 1.189 177.063 175.900 -0.043 0.000 1.240 71 Y CA -0.307 57.732 58.100 -0.102 0.000 1.437 71 Y CB 0.424 38.848 38.460 -0.061 0.000 1.328 71 Y HN 0.725 nan 8.280 nan 0.000 0.588 72 A N 1.942 124.864 122.820 0.171 0.000 2.561 72 A HA 0.205 4.525 4.320 0.000 0.000 0.234 72 A C 0.361 178.017 177.584 0.120 0.000 1.055 72 A CA 0.290 52.407 52.037 0.133 0.000 0.756 72 A CB -0.066 18.994 19.000 0.100 0.000 0.986 72 A HN 0.601 nan 8.150 nan 0.000 0.505 73 S N 2.145 117.913 115.700 0.112 0.000 2.524 73 S HA 0.555 5.025 4.470 0.000 0.000 0.227 73 S C 0.616 175.257 174.600 0.068 0.000 1.304 73 S CA 0.842 59.096 58.200 0.090 0.000 1.185 73 S CB -0.657 62.601 63.200 0.097 0.000 1.104 73 S HN 2.690 nan 8.310 nan 0.000 0.475 74 G N 4.056 112.888 108.800 0.053 0.000 2.561 74 G HA2 -0.376 3.584 3.960 0.000 0.000 0.289 74 G HA3 -0.376 3.584 3.960 0.000 0.000 0.289 74 G C 1.250 176.175 174.900 0.041 0.000 1.169 74 G CA 0.906 46.030 45.100 0.040 0.000 0.980 74 G HN 1.699 nan 8.290 nan 0.000 0.550 75 S N -0.614 115.107 115.700 0.034 0.000 2.359 75 S HA 0.001 4.471 4.470 0.000 0.000 0.224 75 S C 1.412 176.035 174.600 0.040 0.000 1.035 75 S CA 2.251 60.469 58.200 0.030 0.000 1.018 75 S CB -0.921 62.291 63.200 0.020 0.000 0.876 75 S HN 1.490 nan 8.310 nan 0.000 0.448 76 T N 5.762 120.346 114.554 0.050 0.000 2.792 76 T HA 0.233 4.583 4.350 0.000 0.000 0.286 76 T C -1.917 172.848 174.700 0.109 0.000 0.970 76 T CA -0.758 61.385 62.100 0.071 0.000 1.187 76 T CB 0.497 69.420 68.868 0.092 0.000 0.915 76 T HN 0.418 nan 8.240 nan 0.000 0.529 77 P HA 0.178 nan 4.420 nan 0.000 0.289 77 P C -0.132 177.299 177.300 0.219 0.000 1.299 77 P CA -0.629 62.549 63.100 0.129 0.000 0.766 77 P CB 0.794 32.553 31.700 0.098 0.000 1.226 78 E N -0.253 120.051 120.200 0.174 0.000 2.343 78 E HA 0.406 4.756 4.350 0.000 0.000 0.269 78 E C -0.995 175.736 176.600 0.219 0.000 1.047 78 E CA -0.480 56.008 56.400 0.146 0.000 0.874 78 E CB 0.183 29.933 29.700 0.083 0.000 1.033 78 E HN 0.390 nan 8.360 nan 0.000 0.409 79 F N 1.510 121.455 119.950 -0.009 0.000 2.711 79 F HA 0.614 5.141 4.527 0.000 0.000 0.313 79 F C -1.375 174.398 175.800 -0.044 0.000 1.141 79 F CA -1.094 56.897 58.000 -0.015 0.000 0.941 79 F CB 0.610 39.604 39.000 -0.010 0.000 1.349 79 F HN 0.248 nan 8.300 nan 0.000 0.464 80 V N -0.638 119.308 119.914 0.054 0.000 3.158 80 V HA 0.804 4.924 4.120 0.000 0.000 0.315 80 V C -1.068 175.077 176.094 0.085 0.000 1.148 80 V CA -1.292 60.967 62.300 -0.069 0.000 1.042 80 V CB 2.188 33.995 31.823 -0.027 0.000 1.101 80 V HN 0.979 nan 8.190 nan 0.000 0.448 81 R N 1.076 121.580 120.500 0.006 0.000 2.502 81 R HA 0.551 4.891 4.340 0.000 0.000 0.298 81 R C -1.249 175.086 176.300 0.058 0.000 1.018 81 R CA -0.448 55.686 56.100 0.056 0.000 0.899 81 R CB 2.171 32.494 30.300 0.037 0.000 1.181 81 R HN 0.856 nan 8.270 nan 0.000 0.444 82 Q N 1.082 120.936 119.800 0.090 0.000 2.387 82 Q HA 0.786 5.126 4.340 0.000 0.000 0.273 82 Q C -1.232 174.837 176.000 0.115 0.000 1.089 82 Q CA -0.948 54.936 55.803 0.135 0.000 0.824 82 Q CB 2.956 31.802 28.738 0.180 0.000 1.367 82 Q HN 0.666 nan 8.270 nan 0.000 0.443 83 A N 2.109 125.017 122.820 0.146 0.000 2.429 83 A HA 0.672 4.992 4.320 0.000 0.000 0.289 83 A C -1.869 175.762 177.584 0.078 0.000 1.043 83 A CA -0.514 51.541 52.037 0.030 0.000 0.722 83 A CB 0.769 19.754 19.000 -0.025 0.000 1.243 83 A HN 0.684 nan 8.150 nan 0.000 0.415 84 Y N -0.236 120.030 120.300 -0.056 0.000 2.597 84 Y HA 0.822 5.372 4.550 0.000 0.000 0.340 84 Y C -1.258 174.602 175.900 -0.066 0.000 1.097 84 Y CA -1.496 56.554 58.100 -0.083 0.000 1.037 84 Y CB 1.040 39.479 38.460 -0.034 0.000 1.305 84 Y HN 0.487 nan 8.280 nan 0.000 0.463 85 V N 2.345 122.334 119.914 0.126 0.000 2.864 85 V HA 0.793 4.913 4.120 0.000 0.000 0.314 85 V C -0.948 175.236 176.094 0.150 0.000 1.073 85 V CA -0.968 61.370 62.300 0.063 0.000 0.956 85 V CB 1.954 33.778 31.823 0.003 0.000 1.023 85 V HN 0.760 nan 8.190 nan 0.000 0.435 86 V N 4.251 124.232 119.914 0.111 0.000 2.686 86 V HA 0.547 4.667 4.120 0.000 0.000 0.306 86 V C -1.001 175.148 176.094 0.091 0.000 1.065 86 V CA -0.477 61.889 62.300 0.110 0.000 0.894 86 V CB 2.034 33.923 31.823 0.111 0.000 1.004 86 V HN 0.579 nan 8.190 nan 0.000 0.424 87 I N 4.241 124.886 120.570 0.125 0.000 2.433 87 I HA 0.621 4.791 4.170 0.000 0.000 0.292 87 I C -0.124 176.067 176.117 0.123 0.000 1.001 87 I CA -0.545 60.855 61.300 0.166 0.000 1.119 87 I CB 1.863 40.028 38.000 0.276 0.000 1.289 87 I HN 0.670 nan 8.210 nan 0.000 0.438 88 R N 5.391 125.953 120.500 0.103 0.000 2.575 88 R HA 0.646 4.986 4.340 0.000 0.000 0.293 88 R C -1.502 174.891 176.300 0.155 0.000 0.983 88 R CA -0.466 55.643 56.100 0.014 0.000 0.887 88 R CB 1.886 32.150 30.300 -0.060 0.000 1.184 88 R HN 0.900 nan 8.270 nan 0.000 0.445 89 H N 0.684 119.891 119.070 0.229 0.000 2.981 89 H HA 0.339 4.895 4.556 0.000 0.000 0.327 89 H C -1.646 173.833 175.328 0.251 0.000 1.342 89 H CA -1.312 54.904 56.048 0.279 0.000 1.123 89 H CB 0.683 30.544 29.762 0.165 0.000 1.851 89 H HN 0.563 nan 8.280 nan 0.000 0.531 90 K N 0.982 121.479 120.400 0.162 0.000 2.126 90 K HA 0.523 4.843 4.320 0.000 0.000 0.257 90 K C -0.738 175.890 176.600 0.046 0.000 1.007 90 K CA -0.912 55.208 56.287 -0.279 0.000 0.928 90 K CB 1.318 33.551 32.500 -0.445 0.000 1.013 90 K HN 0.324 nan 8.250 nan 0.000 0.473 91 V N 2.154 122.021 119.914 -0.080 0.000 2.599 91 V HA 0.144 4.264 4.120 0.000 0.000 0.300 91 V C 1.461 177.567 176.094 0.020 0.000 1.034 91 V CA 1.618 63.928 62.300 0.017 0.000 1.115 91 V CB 0.014 31.812 31.823 -0.042 0.000 0.934 91 V HN 1.143 nan 8.190 nan 0.000 0.485 92 G N 3.371 112.200 108.800 0.049 0.000 2.217 92 G HA2 -0.220 3.740 3.960 0.000 0.000 0.246 92 G HA3 -0.220 3.740 3.960 0.000 0.000 0.246 92 G C 0.233 175.133 174.900 0.001 0.000 0.990 92 G CA 0.191 45.298 45.100 0.011 0.000 0.627 92 G HN 0.712 nan 8.290 nan 0.000 0.522 93 D N 0.195 120.606 120.400 0.019 0.000 2.346 93 D HA 0.290 4.930 4.640 0.000 0.000 0.236 93 D C 0.907 177.171 176.300 -0.060 0.000 1.259 93 D CA 0.202 54.196 54.000 -0.010 0.000 0.898 93 D CB 0.948 41.761 40.800 0.022 0.000 1.178 93 D HN 0.217 nan 8.370 nan 0.000 0.457 94 V N 2.690 122.571 119.914 -0.054 0.000 2.389 94 V HA 0.001 4.121 4.120 0.000 0.000 0.264 94 V C 1.734 177.775 176.094 -0.089 0.000 1.049 94 V CA 0.062 62.327 62.300 -0.059 0.000 0.932 94 V CB 0.724 32.526 31.823 -0.035 0.000 1.011 94 V HN 0.631 nan 8.190 nan 0.000 0.475 95 S N 5.477 121.112 115.700 -0.107 0.000 2.380 95 S HA -0.285 4.185 4.470 0.000 0.000 0.229 95 S C 2.193 176.747 174.600 -0.077 0.000 1.050 95 S CA 2.428 60.556 58.200 -0.121 0.000 1.100 95 S CB -0.155 62.988 63.200 -0.094 0.000 0.984 95 S HN 1.005 nan 8.310 nan 0.000 0.434 96 A N 0.341 123.130 122.820 -0.052 0.000 1.903 96 A HA -0.170 4.150 4.320 0.000 0.000 0.219 96 A C 2.435 180.001 177.584 -0.029 0.000 1.191 96 A CA 2.718 54.734 52.037 -0.035 0.000 0.638 96 A CB -1.804 17.179 19.000 -0.028 0.000 0.823 96 A HN 0.647 nan 8.150 nan 0.000 0.451 97 T N -0.420 114.116 114.554 -0.030 0.000 2.674 97 T HA -0.127 4.223 4.350 0.000 0.000 0.265 97 T C 1.918 176.611 174.700 -0.011 0.000 1.039 97 T CA 1.695 63.784 62.100 -0.018 0.000 1.150 97 T CB -0.595 68.264 68.868 -0.015 0.000 0.864 97 T HN 0.187 nan 8.240 nan 0.000 0.427 98 V N 1.383 121.282 119.914 -0.026 0.000 2.255 98 V HA -0.201 3.919 4.120 0.000 0.000 0.247 98 V C 2.727 178.828 176.094 0.012 0.000 1.051 98 V CA 2.088 64.386 62.300 -0.004 0.000 1.018 98 V CB -1.052 30.728 31.823 -0.072 0.000 0.641 98 V HN 0.523 nan 8.190 nan 0.000 0.445 99 S N -0.356 115.338 115.700 -0.009 0.000 2.380 99 S HA -0.301 4.169 4.470 0.000 0.000 0.229 99 S C 1.800 176.407 174.600 0.012 0.000 1.043 99 S CA 2.045 60.248 58.200 0.004 0.000 1.038 99 S CB -0.604 62.588 63.200 -0.012 0.000 0.872 99 S HN 0.667 nan 8.310 nan 0.000 0.456 100 D N 0.638 121.040 120.400 0.004 0.000 2.182 100 D HA -0.092 4.548 4.640 0.000 0.000 0.201 100 D C 1.845 178.157 176.300 0.020 0.000 0.986 100 D CA 0.916 54.919 54.000 0.005 0.000 0.847 100 D CB -0.351 40.447 40.800 -0.003 0.000 0.942 100 D HN 0.373 nan 8.370 nan 0.000 0.467 101 L N 0.809 122.048 121.223 0.027 0.000 2.109 101 L HA 0.042 4.382 4.340 0.000 0.000 0.207 101 L C 2.249 179.147 176.870 0.047 0.000 1.086 101 L CA 1.761 56.622 54.840 0.034 0.000 0.760 101 L CB -0.826 41.255 42.059 0.037 0.000 0.910 101 L HN -0.002 nan 8.230 nan 0.000 0.437 102 G N -1.058 107.773 108.800 0.053 0.000 2.418 102 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 102 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 102 G C 1.385 176.325 174.900 0.067 0.000 1.158 102 G CA 0.763 45.899 45.100 0.060 0.000 0.771 102 G HN 0.532 nan 8.290 nan 0.000 0.545 103 E N 0.749 120.983 120.200 0.057 0.000 2.118 103 E HA -0.068 4.282 4.350 0.000 0.000 0.195 103 E C 2.883 179.554 176.600 0.119 0.000 0.992 103 E CA 0.783 57.223 56.400 0.066 0.000 0.804 103 E CB -0.219 29.497 29.700 0.025 0.000 0.741 103 E HN 0.418 nan 8.360 nan 0.000 0.458 104 A N 1.305 124.189 122.820 0.107 0.000 1.902 104 A HA -0.173 4.147 4.320 0.000 0.000 0.217 104 A C 2.178 179.881 177.584 0.198 0.000 1.181 104 A CA 1.099 53.234 52.037 0.162 0.000 0.623 104 A CB -0.486 18.566 19.000 0.086 0.000 0.818 104 A HN 0.212 nan 8.150 nan 0.000 0.443 105 L N -0.108 121.192 121.223 0.128 0.000 2.027 105 L HA -0.067 4.273 4.340 0.000 0.000 0.206 105 L C 2.559 179.514 176.870 0.143 0.000 1.074 105 L CA 2.516 57.431 54.840 0.126 0.000 0.745 105 L CB -0.792 41.310 42.059 0.073 0.000 0.898 105 L HN 0.295 nan 8.230 nan 0.000 0.433 106 S N -0.566 115.213 115.700 0.131 0.000 2.370 106 S HA -0.224 4.246 4.470 0.000 0.000 0.226 106 S C 1.820 176.514 174.600 0.156 0.000 1.033 106 S CA 1.677 59.950 58.200 0.122 0.000 1.011 106 S CB -0.704 62.566 63.200 0.116 0.000 0.852 106 S HN 0.547 nan 8.310 nan 0.000 0.457 107 F N 1.347 121.325 119.950 0.047 0.000 2.134 107 F HA -0.114 4.413 4.527 0.000 0.000 0.299 107 F C 2.074 177.902 175.800 0.046 0.000 1.097 107 F CA 1.017 59.042 58.000 0.042 0.000 1.264 107 F CB -0.809 38.220 39.000 0.048 0.000 1.001 107 F HN 0.242 nan 8.300 nan 0.000 0.479 108 Y N 1.156 121.331 120.300 -0.208 0.000 2.145 108 Y HA -0.008 4.542 4.550 0.000 0.000 0.286 108 Y C 0.699 176.392 175.900 -0.345 0.000 1.145 108 Y CA 1.150 59.047 58.100 -0.338 0.000 1.148 108 Y CB -0.616 37.741 38.460 -0.172 0.000 0.981 108 Y HN -0.065 nan 8.280 nan 0.000 0.507 109 L N 3.495 124.489 121.223 -0.382 0.000 2.448 109 L HA 0.105 4.445 4.340 0.000 0.000 0.278 109 L C -0.493 176.079 176.870 -0.496 0.000 1.201 109 L CA -0.241 54.218 54.840 -0.634 0.000 1.036 109 L CB -0.908 40.864 42.059 -0.479 0.000 1.325 109 L HN 0.402 nan 8.230 nan 0.000 0.441 110 N N -0.167 118.230 118.700 -0.505 0.000 2.741 110 N HA 0.151 4.891 4.740 0.000 0.000 0.310 110 N C 0.646 176.107 175.510 -0.081 0.000 1.295 110 N CA -0.959 51.970 53.050 -0.202 0.000 0.893 110 N CB 0.579 38.945 38.487 -0.203 0.000 1.247 110 N HN 0.251 nan 8.380 nan 0.000 0.596 111 E N -0.432 119.803 120.200 0.059 0.000 2.049 111 E HA -0.298 4.052 4.350 0.000 0.000 0.198 111 E C 1.726 178.346 176.600 0.035 0.000 1.007 111 E CA 1.943 58.412 56.400 0.115 0.000 0.809 111 E CB -0.457 29.279 29.700 0.059 0.000 0.749 111 E HN 0.640 nan 8.360 nan 0.000 0.450 112 A N 0.859 123.649 122.820 -0.050 0.000 1.892 112 A HA -0.230 4.090 4.320 0.000 0.000 0.218 112 A C 2.174 179.686 177.584 -0.120 0.000 1.188 112 A CA 1.720 53.711 52.037 -0.077 0.000 0.631 112 A CB -0.840 18.098 19.000 -0.105 0.000 0.822 112 A HN 0.398 nan 8.150 nan 0.000 0.447 113 L N -1.653 119.421 121.223 -0.247 0.000 2.056 113 L HA -0.106 4.234 4.340 0.000 0.000 0.207 113 L C 2.340 179.049 176.870 -0.268 0.000 1.078 113 L CA 1.818 56.442 54.840 -0.359 0.000 0.749 113 L CB -0.771 40.883 42.059 -0.675 0.000 0.901 113 L HN 0.521 nan 8.230 nan 0.000 0.433 114 Y N -0.648 119.569 120.300 -0.138 0.000 2.224 114 Y HA -0.177 4.373 4.550 0.000 0.000 0.289 114 Y C 2.447 178.309 175.900 -0.062 0.000 1.146 114 Y CA 1.050 59.094 58.100 -0.094 0.000 1.182 114 Y CB -0.823 37.595 38.460 -0.070 0.000 0.983 114 Y HN 0.302 nan 8.280 nan 0.000 0.524 115 G N 0.366 109.227 108.800 0.101 0.000 2.491 115 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 115 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 115 G C 1.576 176.500 174.900 0.040 0.000 1.180 115 G CA 1.269 46.404 45.100 0.060 0.000 0.774 115 G HN 0.320 nan 8.290 nan 0.000 0.562 116 K N -0.009 120.393 120.400 0.002 0.000 2.063 116 K HA 0.018 4.338 4.320 0.000 0.000 0.208 116 K C 2.563 179.169 176.600 0.010 0.000 1.048 116 K CA 0.949 57.236 56.287 0.000 0.000 0.928 116 K CB -0.365 32.113 32.500 -0.037 0.000 0.713 116 K HN 0.274 nan 8.250 nan 0.000 0.442 117 L N 0.917 122.131 121.223 -0.017 0.000 2.012 117 L HA -0.204 4.136 4.340 0.000 0.000 0.210 117 L C 2.394 179.244 176.870 -0.034 0.000 1.073 117 L CA 1.287 56.101 54.840 -0.043 0.000 0.748 117 L CB -0.487 41.549 42.059 -0.038 0.000 0.891 117 L HN 0.178 nan 8.230 nan 0.000 0.431 118 I N -0.130 120.463 120.570 0.037 0.000 2.423 118 I HA -0.200 3.970 4.170 0.000 0.000 0.254 118 I C 2.235 178.465 176.117 0.188 0.000 1.151 118 I CA 1.294 62.642 61.300 0.080 0.000 1.421 118 I CB -0.720 37.332 38.000 0.087 0.000 1.079 118 I HN 0.289 nan 8.210 nan 0.000 0.431 119 G N -1.468 107.428 108.800 0.159 0.000 3.026 119 G HA2 -0.119 3.841 3.960 0.000 0.000 0.208 119 G HA3 -0.119 3.841 3.960 0.000 0.000 0.208 119 G C 0.145 175.256 174.900 0.352 0.000 1.169 119 G CA -0.271 44.957 45.100 0.213 0.000 0.788 119 G HN 0.544 nan 8.290 nan 0.000 0.533 120 W N -0.009 121.293 121.300 0.004 0.000 3.160 120 W HA -0.166 4.494 4.660 0.000 0.000 0.299 120 W C 0.288 176.807 176.519 0.000 0.000 1.141 120 W CA 0.132 57.479 57.345 0.003 0.000 0.612 120 W CB -1.959 27.502 29.460 0.001 0.000 2.186 120 W HN 0.298 nan 8.180 nan 0.000 1.364 121 E N 0.870 121.152 120.200 0.136 0.000 2.159 121 E HA 0.272 4.622 4.350 0.000 0.000 0.272 121 E C 0.707 177.330 176.600 0.038 0.000 1.138 121 E CA 0.198 56.647 56.400 0.082 0.000 0.915 121 E CB 0.936 30.665 29.700 0.048 0.000 1.028 121 E HN 0.019 nan 8.360 nan 0.000 0.423 122 S N 0.000 115.730 115.700 0.050 0.000 2.498 122 S HA 0.000 4.470 4.470 0.000 0.000 0.327 122 S CA 0.000 58.212 58.200 0.020 0.000 1.107 122 S CB 0.000 63.219 63.200 0.032 0.000 0.593 122 S HN 0.000 nan 8.310 nan 0.000 0.517