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 3ew1_1_D DATA FIRST_RESID 1 DATA SEQUENCE FDASNFKDFS SIASASSSWQ NQSGSTMIIQ VDSFGNVSGQ YVNRAQGTGc DATA SEQUENCE QNSPYPLTGR VNGTFIAFSV GWNNSTENcN SATGWTGYAQ VNGNNTEIVT DATA SEQUENCE SWNLAYEGGS GPAIEQGQDT FQYVPTTENK SLLKD 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.831 175.800 0.052 0.000 0.967 1 F CA 0.000 58.017 58.000 0.029 0.000 1.383 1 F CB 0.000 39.011 39.000 0.019 0.000 1.145 2 D N 1.718 122.249 120.400 0.218 0.000 2.182 2 D HA -0.138 4.499 4.640 -0.005 0.000 0.201 2 D C 2.159 178.646 176.300 0.311 0.000 0.986 2 D CA 1.652 55.786 54.000 0.223 0.000 0.847 2 D CB 0.035 40.961 40.800 0.210 0.000 0.942 2 D HN 0.590 nan 8.370 nan 0.000 0.467 3 A N 0.823 123.816 122.820 0.287 0.000 2.076 3 A HA -0.177 4.140 4.320 -0.005 0.000 0.220 3 A C 2.227 179.957 177.584 0.244 0.000 1.160 3 A CA 1.970 54.184 52.037 0.294 0.000 0.653 3 A CB -0.600 18.496 19.000 0.161 0.000 0.801 3 A HN 0.321 nan 8.150 nan 0.000 0.455 4 S N 0.208 116.010 115.700 0.170 0.000 2.507 4 S HA -0.103 4.364 4.470 -0.005 0.000 0.235 4 S C 1.331 175.934 174.600 0.005 0.000 0.988 4 S CA 0.986 59.237 58.200 0.085 0.000 0.944 4 S CB -0.538 62.722 63.200 0.101 0.000 0.762 4 S HN 0.598 nan 8.310 nan 0.000 0.526 5 N N 0.836 119.483 118.700 -0.087 0.000 2.494 5 N HA 0.101 4.838 4.740 -0.005 0.000 0.182 5 N C -0.421 174.656 175.510 -0.722 0.000 1.076 5 N CA 0.656 53.450 53.050 -0.427 0.000 0.908 5 N CB -0.221 37.883 38.487 -0.638 0.000 0.967 5 N HN 0.552 nan 8.380 nan 0.000 0.449 6 F N 0.602 120.577 119.950 0.042 0.000 2.928 6 F HA 0.403 4.928 4.527 -0.005 0.000 0.337 6 F C 0.575 176.392 175.800 0.027 0.000 1.259 6 F CA -0.391 57.628 58.000 0.032 0.000 1.267 6 F CB 0.408 39.422 39.000 0.025 0.000 0.986 6 F HN -0.348 nan 8.300 nan 0.000 0.507 7 K N -0.829 119.619 120.400 0.081 0.000 2.283 7 K HA 0.251 4.568 4.320 -0.005 0.000 0.257 7 K C -1.262 175.369 176.600 0.052 0.000 1.066 7 K CA -1.256 55.070 56.287 0.064 0.000 0.891 7 K CB 1.235 33.758 32.500 0.038 0.000 1.438 7 K HN -0.232 nan 8.250 nan 0.000 0.464 8 D N 1.129 121.552 120.400 0.040 0.000 2.383 8 D HA -0.007 4.630 4.640 -0.005 0.000 0.252 8 D C 0.480 176.813 176.300 0.056 0.000 1.166 8 D CA 0.147 54.177 54.000 0.050 0.000 0.879 8 D CB 0.457 41.269 40.800 0.020 0.000 1.164 8 D HN 0.427 nan 8.370 nan 0.000 0.462 9 F N 3.175 123.104 119.950 -0.036 0.000 2.069 9 F HA -0.253 4.270 4.527 -0.006 0.000 0.298 9 F C 2.196 177.970 175.800 -0.044 0.000 1.113 9 F CA 1.599 59.570 58.000 -0.048 0.000 1.214 9 F CB 0.037 39.006 39.000 -0.052 0.000 0.978 9 F HN 0.341 nan 8.300 nan 0.000 0.474 10 S N -0.105 115.460 115.700 -0.226 0.000 2.383 10 S HA -0.192 4.275 4.470 -0.005 0.000 0.229 10 S C 2.063 176.497 174.600 -0.278 0.000 1.030 10 S CA 1.415 59.420 58.200 -0.325 0.000 1.002 10 S CB -0.478 62.672 63.200 -0.082 0.000 0.829 10 S HN 0.452 nan 8.310 nan 0.000 0.467 11 S N 1.026 116.624 115.700 -0.171 0.000 2.387 11 S HA 0.067 4.534 4.470 -0.005 0.000 0.226 11 S C 1.743 176.257 174.600 -0.144 0.000 1.026 11 S CA 0.682 58.808 58.200 -0.123 0.000 0.972 11 S CB -0.200 62.958 63.200 -0.070 0.000 0.814 11 S HN 0.353 nan 8.310 nan 0.000 0.477 12 I N 1.396 121.862 120.570 -0.173 0.000 2.852 12 I HA 0.231 4.398 4.170 -0.005 0.000 0.264 12 I C 2.043 178.050 176.117 -0.183 0.000 1.179 12 I CA 0.144 61.361 61.300 -0.137 0.000 1.480 12 I CB -0.461 37.493 38.000 -0.077 0.000 1.111 12 I HN 0.189 nan 8.210 nan 0.000 0.441 13 A N -0.562 122.042 122.820 -0.359 0.000 2.167 13 A HA 0.190 4.507 4.320 -0.005 0.000 0.214 13 A C 1.178 178.611 177.584 -0.252 0.000 1.151 13 A CA 0.787 52.597 52.037 -0.378 0.000 0.735 13 A CB -0.629 17.890 19.000 -0.801 0.000 0.802 13 A HN 0.461 nan 8.150 nan 0.000 0.467 14 S N -2.199 113.376 115.700 -0.208 0.000 2.632 14 S HA 0.839 5.306 4.470 -0.005 0.000 0.289 14 S C -0.587 173.971 174.600 -0.071 0.000 1.115 14 S CA -0.119 58.010 58.200 -0.119 0.000 0.889 14 S CB 1.842 64.974 63.200 -0.113 0.000 1.116 14 S HN 1.252 nan 8.310 nan 0.000 0.486 15 A N 0.529 123.332 122.820 -0.027 0.000 2.475 15 A HA 0.866 5.183 4.320 -0.005 0.000 0.301 15 A C -0.580 177.020 177.584 0.026 0.000 1.059 15 A CA -0.659 51.383 52.037 0.009 0.000 0.710 15 A CB 1.780 20.809 19.000 0.049 0.000 1.288 15 A HN 1.458 nan 8.150 nan 0.000 0.408 16 S N 1.200 116.922 115.700 0.036 0.000 2.775 16 S HA 0.686 5.153 4.470 -0.005 0.000 0.277 16 S C -0.726 173.905 174.600 0.051 0.000 1.156 16 S CA 0.247 58.469 58.200 0.036 0.000 1.081 16 S CB 0.261 63.463 63.200 0.003 0.000 1.054 16 S HN 1.930 nan 8.310 nan 0.000 0.482 17 S N 2.992 118.751 115.700 0.099 0.000 2.546 17 S HA 0.799 5.266 4.470 -0.005 0.000 0.274 17 S C -0.712 173.857 174.600 -0.052 0.000 1.121 17 S CA -0.753 57.479 58.200 0.053 0.000 0.887 17 S CB 1.707 65.051 63.200 0.240 0.000 1.094 17 S HN 0.507 nan 8.310 nan 0.000 0.474 18 S N 0.815 116.269 115.700 -0.410 0.000 2.593 18 S HA 0.790 5.256 4.470 -0.005 0.000 0.297 18 S C -1.453 172.656 174.600 -0.818 0.000 1.112 18 S CA -0.615 57.346 58.200 -0.399 0.000 1.043 18 S CB 0.335 63.337 63.200 -0.330 0.000 1.054 18 S HN 0.722 nan 8.310 nan 0.000 0.516 19 W N 0.776 121.990 121.300 -0.143 0.000 3.167 19 W HA 0.594 5.253 4.660 -0.003 0.000 0.324 19 W C -0.500 176.038 176.519 0.032 0.000 1.230 19 W CA -0.647 56.678 57.345 -0.033 0.000 1.184 19 W CB 1.355 30.794 29.460 -0.034 0.000 1.414 19 W HN 0.494 nan 8.180 nan 0.000 0.551 20 Q N 2.652 122.646 119.800 0.324 0.000 2.271 20 Q HA 0.297 4.634 4.340 -0.005 0.000 0.268 20 Q C -0.529 175.556 176.000 0.142 0.000 1.021 20 Q CA -0.666 55.248 55.803 0.184 0.000 0.802 20 Q CB 1.645 30.411 28.738 0.047 0.000 1.282 20 Q HN 0.564 nan 8.270 nan 0.000 0.431 21 N N 1.747 120.422 118.700 -0.041 0.000 2.448 21 N HA 0.004 4.741 4.740 -0.005 0.000 0.274 21 N C 0.739 176.185 175.510 -0.106 0.000 1.239 21 N CA -0.241 52.631 53.050 -0.297 0.000 0.982 21 N CB 0.441 38.408 38.487 -0.866 0.000 1.199 21 N HN 0.670 nan 8.380 nan 0.000 0.576 22 Q N -0.623 119.122 119.800 -0.092 0.000 2.364 22 Q HA -0.065 4.272 4.340 -0.005 0.000 0.207 22 Q C 0.358 176.358 176.000 -0.001 0.000 0.970 22 Q CA 1.709 57.500 55.803 -0.020 0.000 0.888 22 Q CB -0.798 27.940 28.738 -0.001 0.000 0.951 22 Q HN 0.692 nan 8.270 nan 0.000 0.469 23 S N -1.212 114.490 115.700 0.003 0.000 2.556 23 S HA 0.469 4.936 4.470 -0.005 0.000 0.216 23 S C 1.290 175.902 174.600 0.020 0.000 0.970 23 S CA 0.143 58.359 58.200 0.027 0.000 0.912 23 S CB 0.436 63.672 63.200 0.059 0.000 0.790 23 S HN 0.650 nan 8.310 nan 0.000 0.504 24 G N 1.003 109.806 108.800 0.004 0.000 2.176 24 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.232 24 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.232 24 G C 0.146 175.046 174.900 0.000 0.000 0.986 24 G CA -0.010 45.092 45.100 0.003 0.000 0.643 24 G HN 0.571 nan 8.290 nan 0.000 0.522 25 S N 0.918 116.622 115.700 0.007 0.000 2.585 25 S HA 0.602 5.069 4.470 -0.005 0.000 0.273 25 S C 0.573 175.111 174.600 -0.103 0.000 1.339 25 S CA 0.654 58.829 58.200 -0.041 0.000 1.028 25 S CB 1.378 64.595 63.200 0.029 0.000 0.906 25 S HN 1.247 nan 8.310 nan 0.000 0.528 26 T N -0.089 114.336 114.554 -0.216 0.000 2.893 26 T HA 0.755 5.102 4.350 -0.005 0.000 0.291 26 T C -0.544 173.970 174.700 -0.310 0.000 1.028 26 T CA -1.083 60.932 62.100 -0.142 0.000 0.995 26 T CB 1.212 70.031 68.868 -0.083 0.000 1.051 26 T HN 0.682 nan 8.240 nan 0.000 0.470 27 M N 1.269 120.771 119.600 -0.164 0.000 2.518 27 M HA 0.742 5.219 4.480 -0.005 0.000 0.300 27 M C -1.832 174.442 176.300 -0.044 0.000 1.175 27 M CA -1.092 54.095 55.300 -0.189 0.000 0.890 27 M CB 2.063 34.463 32.600 -0.332 0.000 1.710 27 M HN 0.525 nan 8.290 nan 0.000 0.453 28 I N 4.396 124.936 120.570 -0.051 0.000 2.410 28 I HA 0.540 4.707 4.170 -0.005 0.000 0.286 28 I C -0.686 175.414 176.117 -0.029 0.000 1.009 28 I CA -0.820 60.473 61.300 -0.012 0.000 1.111 28 I CB 1.766 39.746 38.000 -0.033 0.000 1.262 28 I HN 0.789 nan 8.210 nan 0.000 0.443 29 I N 2.992 123.571 120.570 0.015 0.000 2.740 29 I HA 0.672 4.839 4.170 -0.005 0.000 0.303 29 I C -1.240 174.879 176.117 0.002 0.000 1.044 29 I CA -0.869 60.401 61.300 -0.050 0.000 1.064 29 I CB 2.041 39.936 38.000 -0.175 0.000 1.249 29 I HN 0.411 nan 8.210 nan 0.000 0.433 30 Q N 3.708 123.495 119.800 -0.021 0.000 2.325 30 Q HA 0.626 4.963 4.340 -0.005 0.000 0.270 30 Q C -1.266 174.731 176.000 -0.005 0.000 1.020 30 Q CA -0.579 55.222 55.803 -0.003 0.000 0.785 30 Q CB 2.671 31.407 28.738 -0.004 0.000 1.259 30 Q HN 0.590 nan 8.270 nan 0.000 0.452 31 V N 3.055 122.972 119.914 0.005 0.000 2.384 31 V HA 0.376 4.493 4.120 -0.005 0.000 0.287 31 V C -0.397 175.701 176.094 0.006 0.000 1.020 31 V CA -0.871 61.433 62.300 0.007 0.000 0.850 31 V CB 1.377 33.206 31.823 0.010 0.000 0.987 31 V HN 0.835 nan 8.190 nan 0.000 0.436 32 D N 3.284 123.700 120.400 0.027 0.000 2.478 32 D HA 0.219 4.856 4.640 -0.005 0.000 0.263 32 D C 1.256 177.550 176.300 -0.010 0.000 1.153 32 D CA -0.077 53.937 54.000 0.023 0.000 1.038 32 D CB 1.285 42.143 40.800 0.098 0.000 1.120 32 D HN 0.399 nan 8.370 nan 0.000 0.564 33 S N -1.220 114.412 115.700 -0.113 0.000 2.515 33 S HA -0.024 4.443 4.470 -0.005 0.000 0.231 33 S C 1.258 175.692 174.600 -0.277 0.000 0.987 33 S CA 0.095 58.144 58.200 -0.252 0.000 0.936 33 S CB -0.763 62.200 63.200 -0.395 0.000 0.766 33 S HN 0.469 nan 8.310 nan 0.000 0.528 34 F N 1.587 121.555 119.950 0.031 0.000 2.727 34 F HA 0.437 4.960 4.527 -0.008 0.000 0.302 34 F C 1.920 177.739 175.800 0.033 0.000 1.097 34 F CA 0.102 58.123 58.000 0.035 0.000 1.330 34 F CB 0.297 39.316 39.000 0.031 0.000 1.084 34 F HN 0.399 nan 8.300 nan 0.000 0.578 35 G N 0.065 108.964 108.800 0.165 0.000 2.176 35 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.232 35 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.232 35 G C -0.000 174.962 174.900 0.103 0.000 0.986 35 G CA -0.550 44.618 45.100 0.114 0.000 0.643 35 G HN 0.235 nan 8.290 nan 0.000 0.522 36 N N -0.017 118.753 118.700 0.118 0.000 2.525 36 N HA 0.476 5.213 4.740 -0.005 0.000 0.271 36 N C -0.091 175.451 175.510 0.054 0.000 1.194 36 N CA 0.259 53.359 53.050 0.083 0.000 0.964 36 N CB 1.885 40.423 38.487 0.085 0.000 1.126 36 N HN 0.163 nan 8.380 nan 0.000 0.452 37 V N 0.946 120.882 119.914 0.036 0.000 2.531 37 V HA 0.380 4.497 4.120 -0.005 0.000 0.301 37 V C 0.073 176.163 176.094 -0.006 0.000 1.034 37 V CA -0.698 61.601 62.300 -0.000 0.000 0.865 37 V CB 1.485 33.294 31.823 -0.024 0.000 0.995 37 V HN 0.823 nan 8.190 nan 0.000 0.424 38 S N 2.861 118.549 115.700 -0.020 0.000 2.759 38 S HA 1.055 5.522 4.470 -0.005 0.000 0.310 38 S C 0.017 174.584 174.600 -0.054 0.000 1.123 38 S CA -0.140 58.046 58.200 -0.023 0.000 0.959 38 S CB 2.382 65.577 63.200 -0.008 0.000 1.172 38 S HN 1.656 nan 8.310 nan 0.000 0.539 39 G N -0.449 108.323 108.800 -0.045 0.000 2.333 39 G HA2 0.458 4.415 3.960 -0.005 0.000 0.288 39 G HA3 0.458 4.415 3.960 -0.005 0.000 0.288 39 G C -2.492 172.392 174.900 -0.026 0.000 1.286 39 G CA -0.734 44.334 45.100 -0.054 0.000 0.865 39 G HN 0.675 nan 8.290 nan 0.000 0.506 40 Q N -0.892 118.898 119.800 -0.017 0.000 2.345 40 Q HA 0.491 4.828 4.340 -0.005 0.000 0.275 40 Q C -2.045 174.001 176.000 0.076 0.000 1.063 40 Q CA -0.642 55.183 55.803 0.036 0.000 0.819 40 Q CB 2.966 31.716 28.738 0.020 0.000 1.356 40 Q HN 0.634 nan 8.270 nan 0.000 0.418 41 Y N 0.849 121.164 120.300 0.024 0.000 2.364 41 Y HA 0.506 5.053 4.550 -0.005 0.000 0.340 41 Y C -0.899 175.132 175.900 0.219 0.000 0.975 41 Y CA -0.679 57.468 58.100 0.078 0.000 1.089 41 Y CB 1.401 39.892 38.460 0.052 0.000 1.192 41 Y HN 0.343 nan 8.280 nan 0.000 0.454 42 V N 6.253 126.183 119.914 0.027 0.000 2.350 42 V HA 0.217 4.334 4.120 -0.005 0.000 0.285 42 V C -0.488 175.699 176.094 0.155 0.000 1.014 42 V CA -1.000 61.410 62.300 0.185 0.000 0.831 42 V CB 1.121 32.988 31.823 0.074 0.000 1.000 42 V HN 0.771 nan 8.190 nan 0.000 0.433 43 N N 4.550 123.508 118.700 0.430 0.000 2.488 43 N HA 0.314 5.050 4.740 -0.005 0.000 0.274 43 N C 0.464 176.074 175.510 0.167 0.000 1.111 43 N CA -0.062 53.214 53.050 0.377 0.000 0.974 43 N CB 0.729 39.414 38.487 0.329 0.000 1.089 43 N HN 0.564 nan 8.380 nan 0.000 0.465 44 R N 1.929 122.492 120.500 0.106 0.000 2.590 44 R HA 0.304 4.641 4.340 -0.005 0.000 0.410 44 R C -0.424 175.898 176.300 0.036 0.000 1.010 44 R CA -0.512 55.621 56.100 0.055 0.000 1.155 44 R CB 0.586 30.908 30.300 0.037 0.000 1.455 44 R HN 0.523 nan 8.270 nan 0.000 0.567 45 A N 1.929 124.770 122.820 0.036 0.000 2.522 45 A HA 0.007 4.324 4.320 -0.005 0.000 0.256 45 A C 0.361 177.938 177.584 -0.011 0.000 1.086 45 A CA 0.037 52.083 52.037 0.014 0.000 0.763 45 A CB 0.194 19.195 19.000 0.002 0.000 1.024 45 A HN 0.230 nan 8.150 nan 0.000 0.502 46 Q N 2.103 121.902 119.800 -0.002 0.000 2.398 46 Q HA 0.295 4.632 4.340 -0.005 0.000 0.329 46 Q C 1.294 177.280 176.000 -0.024 0.000 1.079 46 Q CA 2.062 57.860 55.803 -0.009 0.000 1.041 46 Q CB -0.104 28.633 28.738 -0.001 0.000 1.084 46 Q HN 1.954 nan 8.270 nan 0.000 0.386 47 G N 2.440 111.223 108.800 -0.029 0.000 2.179 47 G HA2 -0.291 3.666 3.960 -0.005 0.000 0.260 47 G HA3 -0.291 3.666 3.960 -0.005 0.000 0.260 47 G C 0.196 175.056 174.900 -0.066 0.000 0.977 47 G CA 0.563 45.639 45.100 -0.040 0.000 0.641 47 G HN 1.101 nan 8.290 nan 0.000 0.533 48 T N -1.028 113.475 114.554 -0.086 0.000 2.902 48 T HA 0.704 5.051 4.350 -0.005 0.000 0.280 48 T C 1.062 175.683 174.700 -0.132 0.000 0.992 48 T CA 0.335 62.348 62.100 -0.144 0.000 1.015 48 T CB 2.037 70.778 68.868 -0.213 0.000 1.044 48 T HN 1.367 nan 8.240 nan 0.000 0.520 49 G N -1.176 107.521 108.800 -0.172 0.000 2.621 49 G HA2 0.397 4.354 3.960 -0.005 0.000 0.271 49 G HA3 0.397 4.354 3.960 -0.005 0.000 0.271 49 G C 0.265 175.073 174.900 -0.154 0.000 1.236 49 G CA -0.473 44.550 45.100 -0.128 0.000 0.958 49 G HN 1.400 nan 8.290 nan 0.000 0.512 50 c N -0.645 117.938 118.600 -0.028 0.000 4.350 50 c HA -0.119 4.448 4.570 -0.005 0.000 0.302 50 c C 0.854 175.029 174.090 0.140 0.000 1.390 50 c CA 0.329 56.714 56.329 0.094 0.000 2.016 50 c CB -2.815 39.648 42.510 -0.079 0.000 1.271 50 c HN 0.764 nan 8.230 nan 0.000 0.760 51 Q N 0.231 120.100 119.800 0.115 0.000 2.221 51 Q HA 0.396 4.733 4.340 -0.005 0.000 0.242 51 Q C 0.897 177.004 176.000 0.177 0.000 0.940 51 Q CA -0.529 55.356 55.803 0.136 0.000 0.896 51 Q CB 0.512 29.287 28.738 0.062 0.000 1.226 51 Q HN 0.539 nan 8.270 nan 0.000 0.463 52 N N -0.320 118.480 118.700 0.167 0.000 2.782 52 N HA -0.161 4.576 4.740 -0.005 0.000 0.251 52 N C -1.057 174.526 175.510 0.122 0.000 1.101 52 N CA 1.415 54.536 53.050 0.120 0.000 0.764 52 N CB -1.500 37.032 38.487 0.075 0.000 1.122 52 N HN 0.676 nan 8.380 nan 0.000 0.561 53 S N -1.351 114.462 115.700 0.189 0.000 2.549 53 S HA 0.727 5.194 4.470 -0.005 0.000 0.280 53 S C -3.130 171.524 174.600 0.091 0.000 1.109 53 S CA -1.283 56.968 58.200 0.085 0.000 0.905 53 S CB 3.766 66.970 63.200 0.006 0.000 1.081 53 S HN -0.084 nan 8.310 nan 0.000 0.477 54 P HA 0.319 nan 4.420 nan 0.000 0.281 54 P C -1.554 175.651 177.300 -0.157 0.000 1.252 54 P CA -0.172 62.942 63.100 0.022 0.000 0.778 54 P CB 0.029 31.722 31.700 -0.013 0.000 0.895 55 Y N 3.435 123.802 120.300 0.112 0.000 2.352 55 Y HA 0.388 4.935 4.550 -0.005 0.000 0.339 55 Y C -1.860 174.026 175.900 -0.024 0.000 0.992 55 Y CA -2.615 55.499 58.100 0.024 0.000 1.100 55 Y CB 1.090 39.505 38.460 -0.074 0.000 1.192 55 Y HN 0.294 nan 8.280 nan 0.000 0.458 56 P HA 0.075 nan 4.420 nan 0.000 0.267 56 P C -0.980 176.324 177.300 0.007 0.000 1.200 56 P CA 0.011 63.124 63.100 0.021 0.000 0.772 56 P CB 0.663 32.364 31.700 0.002 0.000 0.855 57 L N 2.377 123.602 121.223 0.004 0.000 2.408 57 L HA 0.757 5.094 4.340 -0.005 0.000 0.268 57 L C -0.664 176.211 176.870 0.008 0.000 0.986 57 L CA -0.276 54.566 54.840 0.005 0.000 0.820 57 L CB 2.092 44.139 42.059 -0.021 0.000 1.303 57 L HN 0.455 nan 8.230 nan 0.000 0.411 58 T N 0.861 115.443 114.554 0.047 0.000 2.906 58 T HA 0.988 5.334 4.350 -0.005 0.000 0.295 58 T C -0.255 174.509 174.700 0.105 0.000 1.075 58 T CA -0.216 61.913 62.100 0.049 0.000 1.005 58 T CB 2.049 70.941 68.868 0.039 0.000 1.136 58 T HN 1.020 nan 8.240 nan 0.000 0.498 59 G N 0.562 109.416 108.800 0.089 0.000 2.489 59 G HA2 0.635 4.592 3.960 -0.005 0.000 0.305 59 G HA3 0.635 4.592 3.960 -0.005 0.000 0.305 59 G C -1.988 172.969 174.900 0.094 0.000 1.311 59 G CA -1.018 44.161 45.100 0.132 0.000 0.813 59 G HN 0.723 nan 8.290 nan 0.000 0.480 60 R N -0.707 119.859 120.500 0.109 0.000 2.698 60 R HA 0.680 5.017 4.340 -0.005 0.000 0.275 60 R C -0.554 175.810 176.300 0.107 0.000 1.001 60 R CA -0.592 55.564 56.100 0.094 0.000 0.896 60 R CB 1.597 31.949 30.300 0.088 0.000 1.218 60 R HN 1.155 nan 8.270 nan 0.000 0.462 61 V N -0.366 119.606 119.914 0.096 0.000 2.994 61 V HA 0.741 4.858 4.120 -0.005 0.000 0.318 61 V C -0.507 175.661 176.094 0.123 0.000 1.085 61 V CA -0.760 61.605 62.300 0.109 0.000 0.998 61 V CB 2.194 34.062 31.823 0.075 0.000 1.063 61 V HN 0.786 nan 8.190 nan 0.000 0.447 62 N N 1.324 120.121 118.700 0.161 0.000 2.599 62 N HA 0.545 5.281 4.740 -0.005 0.000 0.283 62 N C 0.122 175.761 175.510 0.215 0.000 1.160 62 N CA 0.832 53.983 53.050 0.167 0.000 0.869 62 N CB 1.434 40.020 38.487 0.164 0.000 1.448 62 N HN 1.710 nan 8.380 nan 0.000 0.535 63 G N 2.573 111.454 108.800 0.135 0.000 2.591 63 G HA2 -0.386 3.571 3.960 -0.005 0.000 0.298 63 G HA3 -0.386 3.571 3.960 -0.005 0.000 0.298 63 G C 0.817 175.731 174.900 0.024 0.000 1.195 63 G CA 1.144 46.298 45.100 0.091 0.000 0.989 63 G HN 1.178 nan 8.290 nan 0.000 0.551 64 T N -1.324 113.161 114.554 -0.116 0.000 3.107 64 T HA 0.537 4.884 4.350 -0.005 0.000 0.249 64 T C 0.770 175.288 174.700 -0.303 0.000 1.096 64 T CA 0.603 62.561 62.100 -0.236 0.000 1.012 64 T CB -0.134 68.513 68.868 -0.369 0.000 0.977 64 T HN 0.425 nan 8.240 nan 0.000 0.527 65 F N 1.120 121.134 119.950 0.106 0.000 2.379 65 F HA 0.689 5.218 4.527 0.004 0.000 0.332 65 F C 0.159 176.021 175.800 0.104 0.000 1.096 65 F CA -1.557 56.522 58.000 0.132 0.000 1.105 65 F CB 1.093 40.158 39.000 0.109 0.000 1.189 65 F HN 0.038 nan 8.300 nan 0.000 0.515 66 I N 1.431 122.181 120.570 0.300 0.000 2.752 66 I HA 0.757 4.924 4.170 -0.005 0.000 0.295 66 I C -1.659 174.596 176.117 0.229 0.000 1.219 66 I CA -0.600 60.829 61.300 0.215 0.000 1.030 66 I CB 1.739 39.823 38.000 0.140 0.000 1.259 66 I HN 0.664 nan 8.210 nan 0.000 0.423 67 A N 6.424 129.369 122.820 0.208 0.000 2.393 67 A HA 0.873 5.190 4.320 -0.005 0.000 0.306 67 A C -1.377 176.349 177.584 0.235 0.000 1.050 67 A CA -0.396 51.736 52.037 0.158 0.000 0.724 67 A CB 1.091 20.155 19.000 0.107 0.000 1.248 67 A HN 0.712 nan 8.150 nan 0.000 0.424 68 F N -0.436 119.583 119.950 0.114 0.000 2.643 68 F HA 0.899 5.423 4.527 -0.006 0.000 0.314 68 F C -0.356 175.571 175.800 0.210 0.000 1.096 68 F CA -0.928 57.118 58.000 0.077 0.000 0.953 68 F CB 1.526 40.485 39.000 -0.069 0.000 1.345 68 F HN 0.359 nan 8.300 nan 0.000 0.468 69 S N 0.770 116.662 115.700 0.320 0.000 2.540 69 S HA 0.793 5.260 4.470 -0.005 0.000 0.275 69 S C -1.536 173.149 174.600 0.143 0.000 1.123 69 S CA -0.743 57.573 58.200 0.192 0.000 0.907 69 S CB 2.051 65.299 63.200 0.079 0.000 1.081 69 S HN 0.647 nan 8.310 nan 0.000 0.476 70 V N 1.564 121.488 119.914 0.018 0.000 2.686 70 V HA 0.749 4.866 4.120 -0.005 0.000 0.306 70 V C 0.414 176.175 176.094 -0.554 0.000 1.065 70 V CA -0.655 61.454 62.300 -0.318 0.000 0.894 70 V CB 2.026 33.490 31.823 -0.599 0.000 1.004 70 V HN 0.998 nan 8.190 nan 0.000 0.424 71 G N 1.965 110.507 108.800 -0.429 0.000 2.348 71 G HA2 0.456 4.413 3.960 -0.005 0.000 0.312 71 G HA3 0.456 4.413 3.960 -0.005 0.000 0.312 71 G C -0.685 173.975 174.900 -0.399 0.000 1.126 71 G CA -0.439 44.469 45.100 -0.321 0.000 0.865 71 G HN 0.833 nan 8.290 nan 0.000 0.474 72 W N 1.849 123.135 121.300 -0.024 0.000 2.708 72 W HA 0.320 4.977 4.660 -0.005 0.000 0.440 72 W C 0.588 177.185 176.519 0.129 0.000 0.688 72 W CA -0.724 56.537 57.345 -0.141 0.000 2.213 72 W CB 0.303 29.615 29.460 -0.246 0.000 1.209 72 W HN 0.355 nan 8.180 nan 0.000 0.783 73 N N 1.860 120.810 118.700 0.416 0.000 2.500 73 N HA 0.048 4.785 4.740 -0.005 0.000 0.291 73 N C -0.116 175.564 175.510 0.283 0.000 1.092 73 N CA -0.282 52.995 53.050 0.377 0.000 0.890 73 N CB 0.825 39.432 38.487 0.201 0.000 1.466 73 N HN 0.079 nan 8.380 nan 0.000 0.507 74 N N 1.381 120.171 118.700 0.151 0.000 2.200 74 N HA 0.064 4.801 4.740 -0.005 0.000 0.224 74 N C 0.236 175.706 175.510 -0.068 0.000 1.179 74 N CA 0.529 53.513 53.050 -0.110 0.000 0.877 74 N CB -0.032 38.115 38.487 -0.567 0.000 1.072 74 N HN 0.518 nan 8.380 nan 0.000 0.519 75 S N -2.807 112.898 115.700 0.009 0.000 2.524 75 S HA -0.277 4.190 4.470 -0.005 0.000 0.254 75 S C 0.985 175.589 174.600 0.007 0.000 1.258 75 S CA 1.628 59.835 58.200 0.011 0.000 1.448 75 S CB -2.552 60.646 63.200 -0.003 0.000 1.806 75 S HN 0.333 nan 8.310 nan 0.000 0.630 76 T N 1.216 115.761 114.554 -0.014 0.000 2.925 76 T HA 0.323 4.670 4.350 -0.005 0.000 0.245 76 T C 0.529 175.266 174.700 0.061 0.000 1.025 76 T CA 1.096 63.197 62.100 0.003 0.000 1.149 76 T CB -0.030 68.813 68.868 -0.041 0.000 0.866 76 T HN 0.772 nan 8.240 nan 0.000 0.437 77 E N 1.100 121.375 120.200 0.125 0.000 2.304 77 E HA 0.354 4.701 4.350 -0.005 0.000 0.277 77 E C -1.850 174.919 176.600 0.282 0.000 0.898 77 E CA -0.653 55.861 56.400 0.190 0.000 0.764 77 E CB 1.213 31.039 29.700 0.210 0.000 1.216 77 E HN -0.005 nan 8.360 nan 0.000 0.419 78 N N 3.608 122.426 118.700 0.198 0.000 2.476 78 N HA 0.241 4.978 4.740 -0.005 0.000 0.257 78 N C -0.826 174.773 175.510 0.148 0.000 0.970 78 N CA -0.508 52.659 53.050 0.196 0.000 0.938 78 N CB 0.906 39.474 38.487 0.135 0.000 1.144 78 N HN 0.453 nan 8.380 nan 0.000 0.500 79 c N 2.482 121.178 118.600 0.160 0.000 2.884 79 c HA 0.343 4.910 4.570 -0.005 0.000 0.287 79 c C 0.792 174.937 174.090 0.091 0.000 1.310 79 c CA -0.529 55.841 56.329 0.067 0.000 1.725 79 c CB -2.246 40.224 42.510 -0.067 0.000 2.060 79 c HN 0.902 nan 8.230 nan 0.000 0.618 80 N N 1.627 120.408 118.700 0.135 0.000 2.688 80 N HA -0.181 4.556 4.740 -0.005 0.000 0.258 80 N C -0.580 175.014 175.510 0.140 0.000 1.016 80 N CA 0.998 54.120 53.050 0.121 0.000 0.747 80 N CB -0.865 37.674 38.487 0.088 0.000 0.895 80 N HN 0.594 nan 8.380 nan 0.000 0.543 81 S N -1.194 114.625 115.700 0.197 0.000 2.636 81 S HA 0.937 5.404 4.470 -0.005 0.000 0.268 81 S C -1.487 173.296 174.600 0.305 0.000 1.159 81 S CA -0.275 58.071 58.200 0.243 0.000 0.815 81 S CB 1.824 65.152 63.200 0.213 0.000 1.130 81 S HN 0.830 nan 8.310 nan 0.000 0.471 82 A N 0.835 123.814 122.820 0.265 0.000 2.547 82 A HA 0.809 5.126 4.320 -0.005 0.000 0.297 82 A C -1.066 176.565 177.584 0.079 0.000 1.056 82 A CA -0.584 51.518 52.037 0.108 0.000 0.688 82 A CB 1.656 20.663 19.000 0.012 0.000 1.282 82 A HN 0.530 nan 8.150 nan 0.000 0.400 83 T N 0.766 115.282 114.554 -0.064 0.000 2.863 83 T HA 0.724 5.071 4.350 -0.005 0.000 0.285 83 T C 0.050 174.531 174.700 -0.364 0.000 1.009 83 T CA -0.092 61.823 62.100 -0.309 0.000 0.989 83 T CB 1.900 70.378 68.868 -0.650 0.000 1.004 83 T HN 1.338 nan 8.240 nan 0.000 0.455 84 G N 1.636 110.223 108.800 -0.356 0.000 2.626 84 G HA2 0.578 4.535 3.960 -0.005 0.000 0.304 84 G HA3 0.578 4.535 3.960 -0.005 0.000 0.304 84 G C -1.136 173.626 174.900 -0.230 0.000 1.385 84 G CA -0.619 44.377 45.100 -0.173 0.000 0.957 84 G HN 0.561 nan 8.290 nan 0.000 0.504 85 W N 1.441 122.510 121.300 -0.384 0.000 2.551 85 W HA 0.586 5.242 4.660 -0.007 0.000 0.330 85 W C -0.503 175.803 176.519 -0.355 0.000 1.063 85 W CA -0.509 56.583 57.345 -0.421 0.000 1.222 85 W CB 2.817 31.631 29.460 -1.078 0.000 1.349 85 W HN 0.346 nan 8.180 nan 0.000 0.536 86 T N 1.188 115.796 114.554 0.089 0.000 2.952 86 T HA 0.708 5.055 4.350 -0.005 0.000 0.305 86 T C -0.012 174.784 174.700 0.160 0.000 1.064 86 T CA -0.378 61.784 62.100 0.104 0.000 1.008 86 T CB 2.271 71.193 68.868 0.091 0.000 1.078 86 T HN 0.721 nan 8.240 nan 0.000 0.459 87 G N 1.460 110.384 108.800 0.208 0.000 2.393 87 G HA2 0.590 4.547 3.960 -0.005 0.000 0.264 87 G HA3 0.590 4.547 3.960 -0.005 0.000 0.264 87 G C -2.349 172.716 174.900 0.274 0.000 1.221 87 G CA -0.697 44.505 45.100 0.169 0.000 0.912 87 G HN 0.897 nan 8.290 nan 0.000 0.483 88 Y N -1.945 118.434 120.300 0.131 0.000 2.558 88 Y HA 0.814 5.361 4.550 -0.005 0.000 0.333 88 Y C -0.039 175.834 175.900 -0.045 0.000 1.125 88 Y CA -1.295 56.782 58.100 -0.037 0.000 1.039 88 Y CB 1.068 39.406 38.460 -0.203 0.000 1.331 88 Y HN 1.151 nan 8.280 nan 0.000 0.456 89 A N 3.259 126.101 122.820 0.036 0.000 2.401 89 A HA 0.603 4.920 4.320 -0.005 0.000 0.259 89 A C -0.280 177.397 177.584 0.154 0.000 1.103 89 A CA -0.046 52.026 52.037 0.059 0.000 0.789 89 A CB 0.372 19.399 19.000 0.045 0.000 1.035 89 A HN 0.895 nan 8.150 nan 0.000 0.491 90 Q N 0.328 120.240 119.800 0.188 0.000 2.626 90 Q HA 0.724 5.061 4.340 -0.005 0.000 0.300 90 Q C -1.882 174.232 176.000 0.191 0.000 0.988 90 Q CA -0.983 54.935 55.803 0.192 0.000 0.761 90 Q CB 1.713 30.597 28.738 0.244 0.000 1.494 90 Q HN 0.390 nan 8.270 nan 0.000 0.439 91 V N 2.195 122.212 119.914 0.172 0.000 2.384 91 V HA 0.497 4.614 4.120 -0.005 0.000 0.287 91 V C -1.099 175.072 176.094 0.128 0.000 1.020 91 V CA -0.683 61.713 62.300 0.160 0.000 0.850 91 V CB 1.367 33.300 31.823 0.183 0.000 0.987 91 V HN 0.690 nan 8.190 nan 0.000 0.436 92 N N 2.736 121.507 118.700 0.118 0.000 2.314 92 N HA 0.571 5.308 4.740 -0.005 0.000 0.294 92 N C 0.578 176.135 175.510 0.079 0.000 1.029 92 N CA 0.271 53.378 53.050 0.096 0.000 0.845 92 N CB 1.883 40.429 38.487 0.099 0.000 1.321 92 N HN 0.983 nan 8.380 nan 0.000 0.481 93 G N 2.535 111.372 108.800 0.063 0.000 2.393 93 G HA2 -0.374 3.583 3.960 -0.005 0.000 0.299 93 G HA3 -0.374 3.583 3.960 -0.005 0.000 0.299 93 G C 0.519 175.445 174.900 0.044 0.000 0.990 93 G CA 1.029 46.158 45.100 0.050 0.000 1.118 93 G HN 1.262 nan 8.290 nan 0.000 0.513 94 N N -2.009 116.715 118.700 0.041 0.000 2.678 94 N HA -0.268 4.469 4.740 -0.005 0.000 0.250 94 N C -0.224 175.294 175.510 0.014 0.000 1.136 94 N CA 2.112 55.175 53.050 0.021 0.000 0.757 94 N CB -1.662 36.829 38.487 0.008 0.000 1.135 94 N HN 0.939 nan 8.380 nan 0.000 0.565 95 N N -1.651 117.075 118.700 0.043 0.000 2.292 95 N HA 0.562 5.299 4.740 -0.005 0.000 0.303 95 N C -1.306 174.259 175.510 0.092 0.000 1.140 95 N CA -0.173 52.910 53.050 0.056 0.000 0.788 95 N CB 1.599 40.140 38.487 0.090 0.000 1.361 95 N HN 0.213 nan 8.380 nan 0.000 0.489 96 T N 1.234 115.846 114.554 0.098 0.000 2.882 96 T HA 0.407 4.754 4.350 -0.005 0.000 0.287 96 T C -0.331 174.594 174.700 0.375 0.000 0.992 96 T CA -0.503 61.721 62.100 0.207 0.000 1.076 96 T CB 0.593 69.578 68.868 0.195 0.000 0.961 96 T HN 0.571 nan 8.240 nan 0.000 0.490 97 E N 1.791 122.205 120.200 0.355 0.000 2.392 97 E HA 0.655 5.002 4.350 -0.005 0.000 0.269 97 E C -1.403 175.340 176.600 0.239 0.000 0.924 97 E CA -1.069 55.559 56.400 0.380 0.000 0.784 97 E CB 1.638 31.488 29.700 0.251 0.000 1.292 97 E HN 0.452 nan 8.360 nan 0.000 0.447 98 I N 1.760 122.433 120.570 0.171 0.000 2.418 98 I HA 0.268 4.435 4.170 -0.005 0.000 0.287 98 I C -0.855 175.296 176.117 0.057 0.000 1.008 98 I CA -1.255 60.040 61.300 -0.008 0.000 1.104 98 I CB 1.988 39.852 38.000 -0.227 0.000 1.264 98 I HN 0.325 nan 8.210 nan 0.000 0.438 99 V N 5.271 125.066 119.914 -0.199 0.000 2.383 99 V HA 0.489 4.606 4.120 -0.005 0.000 0.275 99 V C 0.337 176.298 176.094 -0.221 0.000 1.036 99 V CA -0.208 61.946 62.300 -0.244 0.000 0.889 99 V CB 1.504 33.053 31.823 -0.458 0.000 0.985 99 V HN 0.884 nan 8.190 nan 0.000 0.459 100 T N 1.404 116.004 114.554 0.076 0.000 2.906 100 T HA 0.655 5.002 4.350 -0.005 0.000 0.295 100 T C -0.436 174.371 174.700 0.179 0.000 1.061 100 T CA -0.672 61.546 62.100 0.196 0.000 1.000 100 T CB 1.985 71.147 68.868 0.490 0.000 1.103 100 T HN 0.414 nan 8.240 nan 0.000 0.486 101 S N 2.040 117.817 115.700 0.129 0.000 2.549 101 S HA 0.779 5.246 4.470 -0.005 0.000 0.297 101 S C -0.818 173.817 174.600 0.058 0.000 1.115 101 S CA -0.979 57.225 58.200 0.007 0.000 1.059 101 S CB 0.523 63.708 63.200 -0.025 0.000 1.046 101 S HN 0.791 nan 8.310 nan 0.000 0.506 102 W N 1.456 122.681 121.300 -0.126 0.000 2.962 102 W HA 0.605 5.261 4.660 -0.006 0.000 0.341 102 W C -1.400 174.961 176.519 -0.263 0.000 1.155 102 W CA -0.844 56.298 57.345 -0.338 0.000 1.165 102 W CB 0.963 29.955 29.460 -0.779 0.000 1.435 102 W HN 0.355 nan 8.180 nan 0.000 0.546 103 N N 2.053 120.847 118.700 0.157 0.000 2.284 103 N HA 0.506 5.243 4.740 -0.005 0.000 0.300 103 N C -1.741 173.870 175.510 0.168 0.000 1.047 103 N CA -0.631 52.513 53.050 0.156 0.000 0.821 103 N CB 2.710 41.218 38.487 0.036 0.000 1.337 103 N HN 0.492 nan 8.380 nan 0.000 0.482 104 L N 1.763 123.136 121.223 0.250 0.000 2.319 104 L HA 0.733 5.070 4.340 -0.005 0.000 0.281 104 L C -0.693 176.318 176.870 0.235 0.000 1.005 104 L CA -0.697 54.231 54.840 0.146 0.000 0.828 104 L CB 1.109 43.218 42.059 0.084 0.000 1.227 104 L HN 0.592 nan 8.230 nan 0.000 0.415 105 A N 5.131 128.056 122.820 0.176 0.000 2.290 105 A HA 0.745 5.062 4.320 -0.005 0.000 0.310 105 A C -1.296 176.421 177.584 0.222 0.000 1.202 105 A CA -0.218 51.912 52.037 0.155 0.000 0.837 105 A CB 0.289 19.325 19.000 0.059 0.000 1.139 105 A HN 0.923 nan 8.150 nan 0.000 0.509 106 Y N -0.777 119.529 120.300 0.010 0.000 2.725 106 Y HA 0.702 5.248 4.550 -0.006 0.000 0.333 106 Y C -0.736 175.165 175.900 0.002 0.000 1.242 106 Y CA -1.443 56.659 58.100 0.004 0.000 1.059 106 Y CB 0.811 39.260 38.460 -0.018 0.000 1.306 106 Y HN 0.507 nan 8.280 nan 0.000 0.454 107 E N 1.285 121.479 120.200 -0.011 0.000 2.052 107 E HA 0.511 4.858 4.350 -0.005 0.000 0.283 107 E C 0.143 176.681 176.600 -0.103 0.000 1.071 107 E CA 0.101 56.439 56.400 -0.103 0.000 0.851 107 E CB 0.525 30.229 29.700 0.006 0.000 1.066 107 E HN 0.970 nan 8.360 nan 0.000 0.396 108 G N 2.227 110.824 108.800 -0.340 0.000 2.543 108 G HA2 0.339 4.295 3.960 -0.005 0.000 0.290 108 G HA3 0.339 4.295 3.960 -0.005 0.000 0.290 108 G C 0.935 175.814 174.900 -0.035 0.000 1.310 108 G CA -0.296 44.719 45.100 -0.142 0.000 1.025 108 G HN 0.633 nan 8.290 nan 0.000 0.502 109 G N -0.332 108.473 108.800 0.009 0.000 2.476 109 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.218 109 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.218 109 G C 1.810 176.704 174.900 -0.011 0.000 1.164 109 G CA 1.890 46.995 45.100 0.008 0.000 0.768 109 G HN 0.926 nan 8.290 nan 0.000 0.560 110 S N -0.867 114.817 115.700 -0.026 0.000 2.535 110 S HA 0.540 5.007 4.470 -0.005 0.000 0.214 110 S C 0.848 175.424 174.600 -0.040 0.000 0.980 110 S CA 0.471 58.655 58.200 -0.027 0.000 0.907 110 S CB 0.695 63.881 63.200 -0.025 0.000 0.790 110 S HN 1.242 nan 8.310 nan 0.000 0.510 111 G N 1.009 109.771 108.800 -0.063 0.000 2.359 111 G HA2 0.362 4.319 3.960 -0.005 0.000 0.293 111 G HA3 0.362 4.319 3.960 -0.005 0.000 0.293 111 G C -3.576 171.241 174.900 -0.139 0.000 1.300 111 G CA -1.046 44.007 45.100 -0.078 0.000 0.888 111 G HN 0.014 nan 8.290 nan 0.000 0.541 112 P HA 0.460 nan 4.420 nan 0.000 0.267 112 P C -0.082 177.058 177.300 -0.266 0.000 1.200 112 P CA 0.812 63.788 63.100 -0.206 0.000 0.772 112 P CB 1.193 32.819 31.700 -0.123 0.000 0.855 113 A N 2.681 125.232 122.820 -0.448 0.000 2.566 113 A HA 0.809 5.125 4.320 -0.005 0.000 0.292 113 A C -1.333 176.083 177.584 -0.279 0.000 1.112 113 A CA -0.606 51.197 52.037 -0.391 0.000 0.707 113 A CB 1.135 19.812 19.000 -0.539 0.000 1.302 113 A HN 0.407 nan 8.150 nan 0.000 0.409 114 I N 1.016 121.559 120.570 -0.045 0.000 2.468 114 I HA 0.328 4.495 4.170 -0.005 0.000 0.284 114 I C -0.235 175.977 176.117 0.157 0.000 1.038 114 I CA -0.141 61.212 61.300 0.088 0.000 1.083 114 I CB 1.910 39.929 38.000 0.033 0.000 1.223 114 I HN 0.814 nan 8.210 nan 0.000 0.443 115 E N 6.250 126.615 120.200 0.275 0.000 2.249 115 E HA 0.338 4.685 4.350 -0.005 0.000 0.280 115 E C -0.871 175.776 176.600 0.078 0.000 1.016 115 E CA -0.526 55.984 56.400 0.184 0.000 0.830 115 E CB 1.154 30.971 29.700 0.195 0.000 1.081 115 E HN 0.513 nan 8.360 nan 0.000 0.395 116 Q N 1.538 121.279 119.800 -0.098 0.000 2.227 116 Q HA 0.630 4.967 4.340 -0.005 0.000 0.245 116 Q C -0.143 175.375 176.000 -0.804 0.000 0.926 116 Q CA -0.522 55.084 55.803 -0.330 0.000 0.895 116 Q CB 1.949 30.541 28.738 -0.243 0.000 1.230 116 Q HN 0.681 nan 8.270 nan 0.000 0.450 117 G N 0.323 108.260 108.800 -1.437 0.000 2.619 117 G HA2 0.476 4.433 3.960 -0.005 0.000 0.305 117 G HA3 0.476 4.433 3.960 -0.005 0.000 0.305 117 G C -1.776 172.228 174.900 -1.494 0.000 1.330 117 G CA -0.586 43.377 45.100 -1.895 0.000 0.789 117 G HN 0.448 nan 8.290 nan 0.000 0.487 118 Q N -0.289 118.958 119.800 -0.921 0.000 2.315 118 Q HA 0.496 4.833 4.340 -0.005 0.000 0.273 118 Q C -2.021 174.058 176.000 0.132 0.000 1.053 118 Q CA -0.813 54.816 55.803 -0.290 0.000 0.817 118 Q CB 3.024 31.669 28.738 -0.155 0.000 1.326 118 Q HN 0.439 nan 8.270 nan 0.000 0.423 119 D N 0.987 121.601 120.400 0.357 0.000 2.738 119 D HA 0.463 5.100 4.640 -0.005 0.000 0.237 119 D C -1.139 175.251 176.300 0.149 0.000 1.123 119 D CA -0.267 53.905 54.000 0.286 0.000 0.856 119 D CB 2.439 43.487 40.800 0.412 0.000 1.552 119 D HN 0.264 nan 8.370 nan 0.000 0.480 120 T N 1.544 116.088 114.554 -0.016 0.000 2.809 120 T HA 0.465 4.812 4.350 -0.005 0.000 0.284 120 T C -0.557 174.109 174.700 -0.057 0.000 0.992 120 T CA -0.454 61.672 62.100 0.043 0.000 0.957 120 T CB 0.292 69.199 68.868 0.065 0.000 0.942 120 T HN 0.049 nan 8.240 nan 0.000 0.439 121 F N 2.715 122.762 119.950 0.161 0.000 2.420 121 F HA 0.433 4.957 4.527 -0.005 0.000 0.342 121 F C 0.803 176.806 175.800 0.339 0.000 1.113 121 F CA -0.978 57.153 58.000 0.220 0.000 1.059 121 F CB 1.192 40.290 39.000 0.163 0.000 1.128 121 F HN 0.208 nan 8.300 nan 0.000 0.475 122 Q N 2.728 122.797 119.800 0.449 0.000 2.241 122 Q HA 0.154 4.491 4.340 -0.005 0.000 0.254 122 Q C -0.783 175.407 176.000 0.317 0.000 0.917 122 Q CA -0.842 55.185 55.803 0.373 0.000 0.919 122 Q CB 1.726 30.570 28.738 0.176 0.000 1.237 122 Q HN 0.706 nan 8.270 nan 0.000 0.434 123 Y N 1.528 121.802 120.300 -0.044 0.000 2.712 123 Y HA 0.092 4.639 4.550 -0.005 0.000 0.333 123 Y C -0.479 175.187 175.900 -0.390 0.000 1.225 123 Y CA 0.163 57.840 58.100 -0.705 0.000 1.499 123 Y CB 0.589 38.633 38.460 -0.693 0.000 1.288 123 Y HN 0.288 nan 8.280 nan 0.000 0.575 124 V N 9.102 128.314 119.914 -1.170 0.000 2.350 124 V HA 0.301 4.418 4.120 -0.005 0.000 0.285 124 V C -2.152 173.304 176.094 -1.062 0.000 1.014 124 V CA -1.964 59.858 62.300 -0.797 0.000 0.831 124 V CB 1.123 32.664 31.823 -0.470 0.000 1.000 124 V HN 0.720 nan 8.190 nan 0.000 0.433 125 P HA 0.215 nan 4.420 nan 0.000 0.272 125 P C 0.129 177.251 177.300 -0.297 0.000 1.223 125 P CA -0.063 62.776 63.100 -0.435 0.000 0.784 125 P CB 0.306 31.937 31.700 -0.115 0.000 0.923 126 T N 1.501 115.934 114.554 -0.201 0.000 2.930 126 T HA 0.159 4.506 4.350 -0.005 0.000 0.306 126 T C 0.338 174.976 174.700 -0.103 0.000 1.045 126 T CA 0.172 62.186 62.100 -0.144 0.000 1.134 126 T CB -0.297 68.512 68.868 -0.097 0.000 0.961 126 T HN 0.277 nan 8.240 nan 0.000 0.545 127 T N 4.279 118.777 114.554 -0.092 0.000 2.806 127 T HA 0.262 4.609 4.350 -0.005 0.000 0.290 127 T C 0.042 174.710 174.700 -0.054 0.000 0.966 127 T CA -0.656 61.404 62.100 -0.068 0.000 1.060 127 T CB 0.612 69.441 68.868 -0.066 0.000 0.927 127 T HN 0.461 nan 8.240 nan 0.000 0.485 128 E N 3.597 123.771 120.200 -0.043 0.000 2.158 128 E HA 0.348 4.695 4.350 -0.005 0.000 0.271 128 E C -0.526 176.056 176.600 -0.030 0.000 0.911 128 E CA -0.814 55.565 56.400 -0.035 0.000 0.767 128 E CB 1.490 31.171 29.700 -0.031 0.000 1.120 128 E HN 0.504 nan 8.360 nan 0.000 0.405 129 N N 1.845 120.529 118.700 -0.027 0.000 2.335 129 N HA 0.125 4.862 4.740 -0.005 0.000 0.304 129 N C 0.789 176.287 175.510 -0.020 0.000 1.135 129 N CA -0.522 52.515 53.050 -0.023 0.000 0.817 129 N CB 2.333 40.806 38.487 -0.023 0.000 1.294 129 N HN 0.381 nan 8.380 nan 0.000 0.497 130 K N 0.416 120.806 120.400 -0.017 0.000 2.032 130 K HA -0.130 4.187 4.320 -0.005 0.000 0.209 130 K C 0.462 177.053 176.600 -0.014 0.000 1.048 130 K CA 1.356 57.634 56.287 -0.015 0.000 0.927 130 K CB 0.101 32.593 32.500 -0.013 0.000 0.712 130 K HN 0.684 nan 8.250 nan 0.000 0.441 131 S N -2.148 113.543 115.700 -0.014 0.000 2.643 131 S HA 0.142 4.609 4.470 -0.005 0.000 0.270 131 S C 0.478 175.069 174.600 -0.015 0.000 1.166 131 S CA -1.055 57.137 58.200 -0.014 0.000 0.815 131 S CB 0.656 63.849 63.200 -0.012 0.000 1.139 131 S HN 0.084 nan 8.310 nan 0.000 0.472 132 L N 0.298 121.512 121.223 -0.014 0.000 2.191 132 L HA -0.008 4.329 4.340 -0.005 0.000 0.212 132 L C 1.453 178.315 176.870 -0.013 0.000 1.103 132 L CA 1.794 56.626 54.840 -0.014 0.000 0.769 132 L CB -0.804 41.248 42.059 -0.013 0.000 0.908 132 L HN 0.821 nan 8.230 nan 0.000 0.438 133 L N -2.991 118.225 121.223 -0.012 0.000 2.640 133 L HA 0.315 4.652 4.340 -0.005 0.000 0.230 133 L C 0.509 177.372 176.870 -0.011 0.000 1.123 133 L CA 0.406 55.239 54.840 -0.010 0.000 0.900 133 L CB -0.223 41.831 42.059 -0.009 0.000 1.146 133 L HN -0.060 nan 8.230 nan 0.000 0.484 134 K N -0.021 120.372 120.400 -0.012 0.000 2.543 134 K HA 0.341 4.658 4.320 -0.005 0.000 0.255 134 K C -1.292 175.300 176.600 -0.013 0.000 0.934 134 K CA -0.567 55.713 56.287 -0.012 0.000 0.810 134 K CB 2.009 34.502 32.500 -0.010 0.000 1.315 134 K HN -0.133 nan 8.250 nan 0.000 0.433 135 D N 0.000 120.392 120.400 -0.014 0.000 6.856 135 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 135 D CA 0.000 53.991 54.000 -0.016 0.000 0.868 135 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 135 D HN 0.000 nan 8.370 nan 0.000 0.683