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_C 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 0.000 175.762 175.800 -0.064 0.000 0.967 1 F CA 0.000 57.969 58.000 -0.051 0.000 1.383 1 F CB 0.000 38.954 39.000 -0.077 0.000 1.145 2 D N 5.023 125.287 120.400 -0.226 0.000 2.374 2 D HA 0.483 5.117 4.640 -0.011 0.000 0.240 2 D C 0.920 176.846 176.300 -0.624 0.000 1.229 2 D CA 0.630 54.412 54.000 -0.364 0.000 0.895 2 D CB 1.530 42.257 40.800 -0.122 0.000 1.046 2 D HN 0.662 nan 8.370 nan 0.000 0.498 3 A N 2.894 125.129 122.820 -0.976 0.000 2.209 3 A HA -0.060 4.253 4.320 -0.011 0.000 0.212 3 A C 1.889 179.331 177.584 -0.236 0.000 1.158 3 A CA 0.956 52.468 52.037 -0.875 0.000 0.742 3 A CB -0.253 18.190 19.000 -0.928 0.000 0.790 3 A HN 0.539 nan 8.150 nan 0.000 0.472 4 S N -1.249 114.353 115.700 -0.164 0.000 2.558 4 S HA 0.061 4.525 4.470 -0.011 0.000 0.217 4 S C 1.050 175.656 174.600 0.010 0.000 0.975 4 S CA 0.673 58.843 58.200 -0.049 0.000 0.912 4 S CB -0.253 62.918 63.200 -0.050 0.000 0.776 4 S HN 0.633 nan 8.310 nan 0.000 0.526 5 N N -0.321 118.396 118.700 0.029 0.000 2.143 5 N HA 0.198 4.931 4.740 -0.011 0.000 0.229 5 N C -0.705 174.888 175.510 0.138 0.000 1.294 5 N CA -0.402 52.685 53.050 0.061 0.000 0.883 5 N CB 0.395 38.890 38.487 0.013 0.000 1.148 5 N HN 0.389 nan 8.380 nan 0.000 0.511 6 F N 2.482 122.478 119.950 0.077 0.000 2.579 6 F HA -0.143 4.379 4.527 -0.010 0.000 0.397 6 F C 1.239 177.046 175.800 0.012 0.000 1.027 6 F CA 0.740 58.819 58.000 0.132 0.000 1.217 6 F CB 0.886 39.991 39.000 0.174 0.000 0.986 6 F HN -0.116 nan 8.300 nan 0.000 0.551 7 K N 2.748 122.870 120.400 -0.463 0.000 2.102 7 K HA 0.108 4.422 4.320 -0.011 0.000 0.206 7 K C -0.346 175.949 176.600 -0.509 0.000 1.031 7 K CA 1.240 57.324 56.287 -0.338 0.000 0.962 7 K CB 0.083 32.435 32.500 -0.247 0.000 0.811 7 K HN 0.840 nan 8.250 nan 0.000 0.453 8 D N -2.877 116.992 120.400 -0.884 0.000 2.759 8 D HA 0.056 4.689 4.640 -0.011 0.000 0.321 8 D C 0.383 176.122 176.300 -0.936 0.000 1.267 8 D CA -0.680 52.898 54.000 -0.704 0.000 0.933 8 D CB -0.377 40.284 40.800 -0.232 0.000 1.431 8 D HN -0.083 nan 8.370 nan 0.000 0.504 9 F N 0.296 120.141 119.950 -0.175 0.000 2.307 9 F HA -0.154 4.366 4.527 -0.011 0.000 0.301 9 F C 2.751 178.437 175.800 -0.190 0.000 1.076 9 F CA 1.561 59.531 58.000 -0.049 0.000 1.383 9 F CB -0.114 38.919 39.000 0.054 0.000 1.055 9 F HN 0.396 nan 8.300 nan 0.000 0.526 10 S N -0.408 115.236 115.700 -0.093 0.000 2.402 10 S HA -0.233 4.230 4.470 -0.011 0.000 0.233 10 S C 2.156 176.631 174.600 -0.209 0.000 1.030 10 S CA 1.918 60.039 58.200 -0.132 0.000 1.003 10 S CB -0.535 62.590 63.200 -0.124 0.000 0.813 10 S HN 0.334 nan 8.310 nan 0.000 0.477 11 S N 1.500 116.967 115.700 -0.390 0.000 2.447 11 S HA 0.078 4.541 4.470 -0.011 0.000 0.233 11 S C 1.621 176.014 174.600 -0.345 0.000 1.006 11 S CA 1.186 59.181 58.200 -0.343 0.000 0.957 11 S CB -0.532 62.391 63.200 -0.462 0.000 0.773 11 S HN 0.896 nan 8.310 nan 0.000 0.507 12 I N -1.441 118.906 120.570 -0.372 0.000 4.025 12 I HA 0.520 4.683 4.170 -0.011 0.000 0.336 12 I C 0.494 176.553 176.117 -0.097 0.000 1.390 12 I CA -0.701 60.387 61.300 -0.353 0.000 1.099 12 I CB -0.076 37.693 38.000 -0.385 0.000 1.049 12 I HN 0.016 nan 8.210 nan 0.000 0.394 13 A N 0.709 123.485 122.820 -0.073 0.000 2.425 13 A HA 0.491 4.805 4.320 -0.011 0.000 0.242 13 A C 1.338 178.896 177.584 -0.045 0.000 1.077 13 A CA 0.712 52.721 52.037 -0.045 0.000 0.781 13 A CB 0.227 19.188 19.000 -0.066 0.000 1.020 13 A HN 0.602 nan 8.150 nan 0.000 0.494 14 S N -1.757 113.921 115.700 -0.038 0.000 2.524 14 S HA -0.178 4.286 4.470 -0.011 0.000 0.254 14 S C 0.421 175.020 174.600 -0.001 0.000 1.258 14 S CA 1.501 59.685 58.200 -0.027 0.000 1.448 14 S CB -2.111 61.065 63.200 -0.041 0.000 1.806 14 S HN 2.338 nan 8.310 nan 0.000 0.630 15 A N 0.667 123.494 122.820 0.012 0.000 2.430 15 A HA 0.833 5.147 4.320 -0.011 0.000 0.300 15 A C 0.067 177.681 177.584 0.050 0.000 1.124 15 A CA -0.225 51.833 52.037 0.034 0.000 0.766 15 A CB 1.358 20.390 19.000 0.053 0.000 1.328 15 A HN 0.336 nan 8.150 nan 0.000 0.424 16 S N 0.615 116.349 115.700 0.056 0.000 2.592 16 S HA 0.597 5.061 4.470 -0.011 0.000 0.271 16 S C 0.261 174.930 174.600 0.114 0.000 1.326 16 S CA 0.068 58.310 58.200 0.071 0.000 1.024 16 S CB 0.664 63.891 63.200 0.045 0.000 0.921 16 S HN 1.246 nan 8.310 nan 0.000 0.527 17 S N 0.957 116.754 115.700 0.162 0.000 2.546 17 S HA 0.696 5.159 4.470 -0.011 0.000 0.274 17 S C -0.904 173.748 174.600 0.085 0.000 1.121 17 S CA -0.869 57.444 58.200 0.188 0.000 0.887 17 S CB 1.616 65.019 63.200 0.339 0.000 1.094 17 S HN 0.429 nan 8.310 nan 0.000 0.474 18 S N 1.149 116.719 115.700 -0.217 0.000 2.509 18 S HA 0.767 5.230 4.470 -0.011 0.000 0.297 18 S C -1.450 172.807 174.600 -0.572 0.000 1.118 18 S CA -0.623 57.427 58.200 -0.250 0.000 1.074 18 S CB 0.305 63.368 63.200 -0.228 0.000 1.038 18 S HN 0.725 nan 8.310 nan 0.000 0.498 19 W N 0.957 122.236 121.300 -0.034 0.000 3.083 19 W HA 0.629 5.281 4.660 -0.014 0.000 0.333 19 W C -0.414 176.157 176.519 0.086 0.000 1.217 19 W CA -0.652 56.724 57.345 0.051 0.000 1.170 19 W CB 1.308 30.796 29.460 0.046 0.000 1.437 19 W HN 0.495 nan 8.180 nan 0.000 0.557 20 Q N 2.567 122.591 119.800 0.374 0.000 2.289 20 Q HA 0.285 4.618 4.340 -0.011 0.000 0.270 20 Q C -0.674 175.435 176.000 0.182 0.000 1.038 20 Q CA -0.654 55.279 55.803 0.216 0.000 0.812 20 Q CB 1.754 30.534 28.738 0.071 0.000 1.300 20 Q HN 0.587 nan 8.270 nan 0.000 0.427 21 N N 1.643 120.350 118.700 0.012 0.000 2.491 21 N HA 0.019 4.753 4.740 -0.011 0.000 0.279 21 N C 0.662 176.114 175.510 -0.097 0.000 1.236 21 N CA -0.270 52.638 53.050 -0.238 0.000 0.982 21 N CB 0.459 38.475 38.487 -0.786 0.000 1.194 21 N HN 0.665 nan 8.380 nan 0.000 0.582 22 Q N -0.793 118.951 119.800 -0.094 0.000 2.500 22 Q HA 0.038 4.371 4.340 -0.011 0.000 0.213 22 Q C 0.039 176.033 176.000 -0.008 0.000 0.974 22 Q CA 1.213 57.000 55.803 -0.027 0.000 0.918 22 Q CB -0.582 28.151 28.738 -0.009 0.000 0.980 22 Q HN 0.577 nan 8.270 nan 0.000 0.505 23 S N -0.495 115.198 115.700 -0.012 0.000 2.535 23 S HA 0.363 4.826 4.470 -0.011 0.000 0.214 23 S C 1.189 175.792 174.600 0.005 0.000 0.980 23 S CA 0.437 58.642 58.200 0.008 0.000 0.907 23 S CB 0.489 63.704 63.200 0.025 0.000 0.790 23 S HN 0.731 nan 8.310 nan 0.000 0.510 24 G N 1.447 110.246 108.800 -0.003 0.000 2.195 24 G HA2 -0.248 3.705 3.960 -0.011 0.000 0.246 24 G HA3 -0.248 3.705 3.960 -0.011 0.000 0.246 24 G C 0.227 175.127 174.900 -0.000 0.000 0.984 24 G CA 0.132 45.233 45.100 0.000 0.000 0.633 24 G HN 0.483 nan 8.290 nan 0.000 0.525 25 S N 1.226 116.931 115.700 0.008 0.000 2.572 25 S HA 0.548 5.012 4.470 -0.011 0.000 0.279 25 S C 0.652 175.210 174.600 -0.070 0.000 1.341 25 S CA 0.739 58.923 58.200 -0.027 0.000 1.043 25 S CB 1.236 64.471 63.200 0.059 0.000 0.887 25 S HN 1.233 nan 8.310 nan 0.000 0.516 26 T N 0.062 114.502 114.554 -0.190 0.000 2.924 26 T HA 0.783 5.127 4.350 -0.011 0.000 0.291 26 T C -0.495 174.010 174.700 -0.325 0.000 1.045 26 T CA -1.105 60.913 62.100 -0.135 0.000 1.015 26 T CB 1.317 70.146 68.868 -0.065 0.000 1.103 26 T HN 0.697 nan 8.240 nan 0.000 0.496 27 M N 0.874 120.388 119.600 -0.144 0.000 2.484 27 M HA 0.714 5.187 4.480 -0.011 0.000 0.289 27 M C -1.992 174.307 176.300 -0.002 0.000 1.206 27 M CA -1.090 54.107 55.300 -0.171 0.000 0.892 27 M CB 2.084 34.490 32.600 -0.324 0.000 1.712 27 M HN 0.538 nan 8.290 nan 0.000 0.462 28 I N 4.512 125.070 120.570 -0.020 0.000 2.410 28 I HA 0.568 4.732 4.170 -0.011 0.000 0.286 28 I C -0.708 175.409 176.117 0.001 0.000 1.009 28 I CA -0.841 60.477 61.300 0.031 0.000 1.111 28 I CB 1.753 39.756 38.000 0.005 0.000 1.262 28 I HN 0.799 nan 8.210 nan 0.000 0.443 29 I N 2.899 123.501 120.570 0.053 0.000 2.785 29 I HA 0.664 4.827 4.170 -0.011 0.000 0.302 29 I C -1.327 174.803 176.117 0.023 0.000 1.069 29 I CA -0.884 60.397 61.300 -0.032 0.000 1.045 29 I CB 2.174 40.067 38.000 -0.178 0.000 1.236 29 I HN 0.400 nan 8.210 nan 0.000 0.429 30 Q N 3.704 123.492 119.800 -0.018 0.000 2.331 30 Q HA 0.638 4.972 4.340 -0.011 0.000 0.267 30 Q C -1.228 174.759 176.000 -0.021 0.000 1.006 30 Q CA -0.603 55.200 55.803 0.000 0.000 0.818 30 Q CB 2.697 31.435 28.738 0.000 0.000 1.276 30 Q HN 0.587 nan 8.270 nan 0.000 0.450 31 V N 3.391 123.300 119.914 -0.008 0.000 2.378 31 V HA 0.330 4.444 4.120 -0.011 0.000 0.288 31 V C -0.440 175.643 176.094 -0.018 0.000 1.016 31 V CA -0.844 61.443 62.300 -0.022 0.000 0.840 31 V CB 1.326 33.151 31.823 0.003 0.000 0.994 31 V HN 0.847 nan 8.190 nan 0.000 0.431 32 D N 3.382 123.774 120.400 -0.013 0.000 2.466 32 D HA 0.199 4.833 4.640 -0.011 0.000 0.262 32 D C 1.118 177.337 176.300 -0.134 0.000 1.177 32 D CA -0.546 53.431 54.000 -0.038 0.000 1.035 32 D CB 1.021 41.852 40.800 0.051 0.000 1.105 32 D HN 0.233 nan 8.370 nan 0.000 0.551 33 S N -1.329 114.158 115.700 -0.354 0.000 2.500 33 S HA -0.030 4.433 4.470 -0.011 0.000 0.239 33 S C 0.906 175.153 174.600 -0.588 0.000 0.989 33 S CA 0.544 58.402 58.200 -0.570 0.000 0.951 33 S CB -0.572 62.077 63.200 -0.918 0.000 0.759 33 S HN 0.470 nan 8.310 nan 0.000 0.523 34 F N 0.302 120.252 119.950 0.000 0.000 2.639 34 F HA 0.407 4.927 4.527 -0.012 0.000 0.302 34 F C 1.662 177.463 175.800 0.002 0.000 1.097 34 F CA -0.071 57.931 58.000 0.002 0.000 1.294 34 F CB 0.232 39.232 39.000 -0.000 0.000 1.027 34 F HN 0.226 nan 8.300 nan 0.000 0.550 35 G N 0.370 109.227 108.800 0.095 0.000 2.157 35 G HA2 -0.266 3.688 3.960 -0.011 0.000 0.248 35 G HA3 -0.266 3.688 3.960 -0.011 0.000 0.248 35 G C -0.057 174.867 174.900 0.041 0.000 0.979 35 G CA -0.455 44.680 45.100 0.058 0.000 0.650 35 G HN 0.286 nan 8.290 nan 0.000 0.529 36 N N 0.075 118.816 118.700 0.068 0.000 2.529 36 N HA 0.464 5.198 4.740 -0.011 0.000 0.278 36 N C -0.011 175.493 175.510 -0.010 0.000 1.146 36 N CA 0.065 53.138 53.050 0.038 0.000 0.980 36 N CB 2.028 40.558 38.487 0.072 0.000 1.124 36 N HN 0.121 nan 8.380 nan 0.000 0.458 37 V N 1.332 121.221 119.914 -0.042 0.000 2.459 37 V HA 0.411 4.524 4.120 -0.011 0.000 0.295 37 V C 0.180 176.234 176.094 -0.067 0.000 1.029 37 V CA -0.516 61.730 62.300 -0.089 0.000 0.874 37 V CB 1.546 33.270 31.823 -0.164 0.000 0.985 37 V HN 0.634 nan 8.190 nan 0.000 0.438 38 S N 1.934 117.594 115.700 -0.067 0.000 2.751 38 S HA 1.029 5.493 4.470 -0.011 0.000 0.310 38 S C 0.235 174.784 174.600 -0.086 0.000 1.128 38 S CA -0.082 58.084 58.200 -0.056 0.000 0.931 38 S CB 2.094 65.278 63.200 -0.025 0.000 1.177 38 S HN 1.415 nan 8.310 nan 0.000 0.530 39 G N -0.010 108.751 108.800 -0.064 0.000 2.352 39 G HA2 0.397 4.350 3.960 -0.011 0.000 0.283 39 G HA3 0.397 4.350 3.960 -0.011 0.000 0.283 39 G C -2.630 172.249 174.900 -0.035 0.000 1.308 39 G CA -0.700 44.361 45.100 -0.064 0.000 0.892 39 G HN 0.480 nan 8.290 nan 0.000 0.504 40 Q N -0.846 118.941 119.800 -0.022 0.000 2.331 40 Q HA 0.504 4.838 4.340 -0.011 0.000 0.272 40 Q C -1.982 174.061 176.000 0.071 0.000 1.062 40 Q CA -0.639 55.185 55.803 0.034 0.000 0.806 40 Q CB 2.992 31.744 28.738 0.024 0.000 1.312 40 Q HN 0.638 nan 8.270 nan 0.000 0.431 41 Y N 0.767 121.082 120.300 0.024 0.000 2.377 41 Y HA 0.512 5.049 4.550 -0.022 0.000 0.339 41 Y C -0.828 175.208 175.900 0.227 0.000 1.011 41 Y CA -0.673 57.473 58.100 0.076 0.000 1.093 41 Y CB 1.437 39.928 38.460 0.051 0.000 1.201 41 Y HN 0.341 nan 8.280 nan 0.000 0.455 42 V N 5.973 125.859 119.914 -0.047 0.000 2.349 42 V HA 0.204 4.317 4.120 -0.011 0.000 0.284 42 V C -0.585 175.563 176.094 0.091 0.000 1.014 42 V CA -1.040 61.342 62.300 0.137 0.000 0.826 42 V CB 1.102 32.957 31.823 0.054 0.000 1.009 42 V HN 0.761 nan 8.190 nan 0.000 0.431 43 N N 4.369 123.302 118.700 0.388 0.000 2.497 43 N HA 0.293 5.026 4.740 -0.011 0.000 0.271 43 N C 0.505 176.098 175.510 0.139 0.000 1.142 43 N CA 0.022 53.276 53.050 0.340 0.000 0.965 43 N CB 0.668 39.313 38.487 0.263 0.000 1.077 43 N HN 0.563 nan 8.380 nan 0.000 0.462 44 R N 1.875 122.426 120.500 0.085 0.000 2.590 44 R HA 0.334 4.667 4.340 -0.011 0.000 0.410 44 R C -0.459 175.847 176.300 0.009 0.000 1.010 44 R CA -0.504 55.617 56.100 0.035 0.000 1.155 44 R CB 0.657 30.972 30.300 0.025 0.000 1.455 44 R HN 0.486 nan 8.270 nan 0.000 0.567 45 A N 1.658 124.475 122.820 -0.005 0.000 2.450 45 A HA 0.080 4.394 4.320 -0.011 0.000 0.255 45 A C 0.130 177.684 177.584 -0.051 0.000 1.096 45 A CA -0.093 51.927 52.037 -0.028 0.000 0.778 45 A CB 0.355 19.321 19.000 -0.056 0.000 1.031 45 A HN 0.314 nan 8.150 nan 0.000 0.494 46 Q N 1.220 121.002 119.800 -0.030 0.000 2.304 46 Q HA 0.326 4.659 4.340 -0.011 0.000 0.301 46 Q C 1.223 177.191 176.000 -0.052 0.000 1.063 46 Q CA 1.535 57.319 55.803 -0.033 0.000 0.947 46 Q CB 0.135 28.864 28.738 -0.016 0.000 1.201 46 Q HN 1.769 nan 8.270 nan 0.000 0.389 47 G N 2.263 111.028 108.800 -0.058 0.000 2.157 47 G HA2 -0.266 3.688 3.960 -0.011 0.000 0.248 47 G HA3 -0.266 3.688 3.960 -0.011 0.000 0.248 47 G C 0.009 174.841 174.900 -0.114 0.000 0.979 47 G CA 0.341 45.399 45.100 -0.071 0.000 0.650 47 G HN 0.892 nan 8.290 nan 0.000 0.529 48 T N -1.740 112.729 114.554 -0.141 0.000 2.932 48 T HA 0.797 5.141 4.350 -0.011 0.000 0.289 48 T C 0.908 175.498 174.700 -0.182 0.000 1.039 48 T CA 0.379 62.351 62.100 -0.214 0.000 1.024 48 T CB 2.247 70.923 68.868 -0.319 0.000 1.090 48 T HN 1.349 nan 8.240 nan 0.000 0.496 49 G N -0.919 107.755 108.800 -0.211 0.000 2.508 49 G HA2 0.422 4.375 3.960 -0.011 0.000 0.278 49 G HA3 0.422 4.375 3.960 -0.011 0.000 0.278 49 G C 0.177 174.971 174.900 -0.176 0.000 1.389 49 G CA -0.394 44.617 45.100 -0.148 0.000 1.050 49 G HN 1.486 nan 8.290 nan 0.000 0.522 50 c N -0.549 118.020 118.600 -0.052 0.000 4.300 50 c HA -0.107 4.456 4.570 -0.011 0.000 0.304 50 c C 0.708 174.856 174.090 0.096 0.000 1.367 50 c CA 0.237 56.597 56.329 0.052 0.000 2.032 50 c CB -2.768 39.654 42.510 -0.146 0.000 1.285 50 c HN 0.694 nan 8.230 nan 0.000 0.737 51 Q N 0.063 119.917 119.800 0.090 0.000 2.214 51 Q HA 0.388 4.722 4.340 -0.011 0.000 0.251 51 Q C 0.799 176.891 176.000 0.154 0.000 0.936 51 Q CA -0.543 55.321 55.803 0.103 0.000 0.894 51 Q CB 0.734 29.494 28.738 0.036 0.000 1.252 51 Q HN 0.499 nan 8.270 nan 0.000 0.448 52 N N -0.031 118.761 118.700 0.152 0.000 2.782 52 N HA -0.149 4.584 4.740 -0.011 0.000 0.251 52 N C -1.225 174.359 175.510 0.123 0.000 1.101 52 N CA 1.393 54.510 53.050 0.113 0.000 0.764 52 N CB -1.346 37.182 38.487 0.069 0.000 1.122 52 N HN 0.693 nan 8.380 nan 0.000 0.561 53 S N -1.781 114.038 115.700 0.199 0.000 2.569 53 S HA 0.802 5.265 4.470 -0.011 0.000 0.280 53 S C -3.166 171.507 174.600 0.122 0.000 1.111 53 S CA -1.280 56.985 58.200 0.109 0.000 0.887 53 S CB 3.748 66.965 63.200 0.028 0.000 1.095 53 S HN -0.078 nan 8.310 nan 0.000 0.476 54 P HA 0.371 nan 4.420 nan 0.000 0.280 54 P C -1.603 175.619 177.300 -0.130 0.000 1.244 54 P CA -0.224 62.899 63.100 0.038 0.000 0.784 54 P CB 0.036 31.738 31.700 0.003 0.000 0.913 55 Y N 3.243 123.621 120.300 0.129 0.000 2.364 55 Y HA 0.385 4.920 4.550 -0.025 0.000 0.340 55 Y C -1.922 173.978 175.900 0.001 0.000 0.975 55 Y CA -2.599 55.536 58.100 0.058 0.000 1.089 55 Y CB 1.193 39.657 38.460 0.006 0.000 1.192 55 Y HN 0.285 nan 8.280 nan 0.000 0.454 56 P HA -0.006 nan 4.420 nan 0.000 0.266 56 P C -1.098 176.209 177.300 0.011 0.000 1.195 56 P CA 0.090 63.206 63.100 0.025 0.000 0.768 56 P CB 0.523 32.227 31.700 0.006 0.000 0.838 57 L N 2.999 124.220 121.223 -0.002 0.000 2.381 57 L HA 0.852 5.185 4.340 -0.011 0.000 0.268 57 L C -0.925 175.934 176.870 -0.019 0.000 0.997 57 L CA -0.315 54.517 54.840 -0.014 0.000 0.818 57 L CB 1.446 43.470 42.059 -0.059 0.000 1.310 57 L HN 0.337 nan 8.230 nan 0.000 0.416 58 T N 2.363 116.929 114.554 0.020 0.000 2.900 58 T HA 0.938 5.281 4.350 -0.011 0.000 0.303 58 T C -0.565 174.172 174.700 0.062 0.000 1.142 58 T CA 0.212 62.321 62.100 0.015 0.000 1.007 58 T CB 1.494 70.369 68.868 0.011 0.000 1.156 58 T HN 1.356 nan 8.240 nan 0.000 0.490 59 G N 2.395 111.215 108.800 0.033 0.000 2.490 59 G HA2 0.653 4.606 3.960 -0.011 0.000 0.308 59 G HA3 0.653 4.606 3.960 -0.011 0.000 0.308 59 G C -2.122 172.784 174.900 0.010 0.000 1.286 59 G CA -0.722 44.414 45.100 0.061 0.000 0.825 59 G HN 0.697 nan 8.290 nan 0.000 0.479 60 R N -0.745 119.758 120.500 0.006 0.000 2.698 60 R HA 0.690 5.024 4.340 -0.011 0.000 0.275 60 R C -0.654 175.616 176.300 -0.050 0.000 1.001 60 R CA -0.575 55.519 56.100 -0.010 0.000 0.896 60 R CB 1.565 31.878 30.300 0.022 0.000 1.218 60 R HN 1.177 nan 8.270 nan 0.000 0.462 61 V N -0.480 119.397 119.914 -0.063 0.000 2.919 61 V HA 0.733 4.846 4.120 -0.011 0.000 0.316 61 V C -0.538 175.599 176.094 0.071 0.000 1.077 61 V CA -0.849 61.410 62.300 -0.069 0.000 0.977 61 V CB 2.295 33.983 31.823 -0.225 0.000 1.039 61 V HN 0.758 nan 8.190 nan 0.000 0.441 62 N N 1.364 120.168 118.700 0.172 0.000 2.549 62 N HA 0.582 5.315 4.740 -0.011 0.000 0.290 62 N C 0.229 175.919 175.510 0.300 0.000 1.122 62 N CA 0.850 54.024 53.050 0.206 0.000 0.885 62 N CB 1.621 40.223 38.487 0.193 0.000 1.455 62 N HN 1.651 nan 8.380 nan 0.000 0.521 63 G N 2.223 111.156 108.800 0.222 0.000 2.629 63 G HA2 -0.365 3.589 3.960 -0.011 0.000 0.313 63 G HA3 -0.365 3.589 3.960 -0.011 0.000 0.313 63 G C 0.793 175.824 174.900 0.218 0.000 1.217 63 G CA 0.798 46.008 45.100 0.183 0.000 0.994 63 G HN 0.660 nan 8.290 nan 0.000 0.549 64 T N 0.855 115.416 114.554 0.012 0.000 3.107 64 T HA 0.484 4.828 4.350 -0.011 0.000 0.249 64 T C 0.396 175.081 174.700 -0.026 0.000 1.096 64 T CA 0.445 62.479 62.100 -0.109 0.000 1.012 64 T CB -0.350 68.321 68.868 -0.329 0.000 0.977 64 T HN 0.300 nan 8.240 nan 0.000 0.527 65 F N 1.106 121.317 119.950 0.434 0.000 2.399 65 F HA 0.648 5.168 4.527 -0.012 0.000 0.334 65 F C 0.045 175.974 175.800 0.214 0.000 1.097 65 F CA -1.233 56.978 58.000 0.351 0.000 1.076 65 F CB 1.176 40.305 39.000 0.216 0.000 1.162 65 F HN -0.055 nan 8.300 nan 0.000 0.495 66 I N 1.569 122.324 120.570 0.309 0.000 2.802 66 I HA 0.804 4.968 4.170 -0.011 0.000 0.298 66 I C -1.621 174.571 176.117 0.125 0.000 1.176 66 I CA -0.626 60.692 61.300 0.030 0.000 1.025 66 I CB 1.816 39.636 38.000 -0.300 0.000 1.243 66 I HN 0.678 nan 8.210 nan 0.000 0.424 67 A N 6.288 129.164 122.820 0.093 0.000 2.422 67 A HA 0.858 5.172 4.320 -0.011 0.000 0.302 67 A C -1.426 176.249 177.584 0.152 0.000 1.041 67 A CA -0.384 51.701 52.037 0.079 0.000 0.708 67 A CB 1.082 20.117 19.000 0.058 0.000 1.257 67 A HN 0.727 nan 8.150 nan 0.000 0.414 68 F N -0.506 119.479 119.950 0.058 0.000 2.662 68 F HA 0.891 5.409 4.527 -0.015 0.000 0.312 68 F C -0.409 175.501 175.800 0.183 0.000 1.113 68 F CA -0.897 57.120 58.000 0.028 0.000 0.951 68 F CB 1.504 40.430 39.000 -0.123 0.000 1.344 68 F HN 0.350 nan 8.300 nan 0.000 0.462 69 S N 0.955 116.854 115.700 0.331 0.000 2.547 69 S HA 0.791 5.254 4.470 -0.011 0.000 0.281 69 S C -1.492 173.197 174.600 0.148 0.000 1.118 69 S CA -0.726 57.592 58.200 0.196 0.000 0.947 69 S CB 2.054 65.299 63.200 0.075 0.000 1.053 69 S HN 0.635 nan 8.310 nan 0.000 0.482 70 V N 1.760 121.688 119.914 0.023 0.000 2.638 70 V HA 0.752 4.866 4.120 -0.011 0.000 0.306 70 V C 0.421 176.200 176.094 -0.526 0.000 1.052 70 V CA -0.617 61.502 62.300 -0.301 0.000 0.885 70 V CB 2.045 33.504 31.823 -0.608 0.000 0.999 70 V HN 0.982 nan 8.190 nan 0.000 0.424 71 G N 2.183 110.746 108.800 -0.395 0.000 2.348 71 G HA2 0.460 4.414 3.960 -0.011 0.000 0.312 71 G HA3 0.460 4.414 3.960 -0.011 0.000 0.312 71 G C -0.737 173.956 174.900 -0.345 0.000 1.126 71 G CA -0.488 44.429 45.100 -0.305 0.000 0.865 71 G HN 0.816 nan 8.290 nan 0.000 0.474 72 W N 2.620 123.922 121.300 0.004 0.000 2.136 72 W HA 0.257 4.931 4.660 0.024 0.000 0.436 72 W C 0.432 177.054 176.519 0.171 0.000 0.624 72 W CA -0.877 56.410 57.345 -0.098 0.000 2.276 72 W CB 0.013 29.333 29.460 -0.233 0.000 1.277 72 W HN 0.541 nan 8.180 nan 0.000 0.595 73 N N 1.144 120.126 118.700 0.469 0.000 2.594 73 N HA 0.037 4.770 4.740 -0.011 0.000 0.280 73 N C -0.457 175.199 175.510 0.244 0.000 1.156 73 N CA -0.560 52.714 53.050 0.372 0.000 0.831 73 N CB 0.205 38.813 38.487 0.202 0.000 1.379 73 N HN 0.142 nan 8.380 nan 0.000 0.536 74 N N 1.012 119.783 118.700 0.118 0.000 2.177 74 N HA 0.015 4.748 4.740 -0.011 0.000 0.218 74 N C 0.271 175.735 175.510 -0.076 0.000 1.182 74 N CA 0.300 53.272 53.050 -0.130 0.000 0.882 74 N CB 0.001 38.125 38.487 -0.605 0.000 1.052 74 N HN 0.679 nan 8.380 nan 0.000 0.519 75 S N -2.779 112.924 115.700 0.004 0.000 2.691 75 S HA -0.269 4.195 4.470 -0.011 0.000 0.262 75 S C 0.945 175.548 174.600 0.006 0.000 1.284 75 S CA 1.623 59.829 58.200 0.010 0.000 1.372 75 S CB -2.579 60.620 63.200 -0.002 0.000 1.693 75 S HN 0.338 nan 8.310 nan 0.000 0.647 76 T N 1.088 115.633 114.554 -0.014 0.000 2.953 76 T HA 0.324 4.667 4.350 -0.011 0.000 0.247 76 T C 0.517 175.257 174.700 0.067 0.000 1.029 76 T CA 1.090 63.195 62.100 0.009 0.000 1.144 76 T CB -0.017 68.836 68.868 -0.025 0.000 0.870 76 T HN 0.741 nan 8.240 nan 0.000 0.446 77 E N 1.120 121.398 120.200 0.131 0.000 2.290 77 E HA 0.372 4.716 4.350 -0.011 0.000 0.274 77 E C -1.795 174.974 176.600 0.282 0.000 0.889 77 E CA -0.641 55.878 56.400 0.198 0.000 0.760 77 E CB 1.205 31.041 29.700 0.227 0.000 1.206 77 E HN 0.007 nan 8.360 nan 0.000 0.419 78 N N 3.330 122.148 118.700 0.197 0.000 2.417 78 N HA 0.250 4.983 4.740 -0.011 0.000 0.274 78 N C -0.837 174.766 175.510 0.154 0.000 0.987 78 N CA -0.524 52.647 53.050 0.202 0.000 0.912 78 N CB 1.071 39.644 38.487 0.143 0.000 1.177 78 N HN 0.447 nan 8.380 nan 0.000 0.490 79 c N 2.408 121.110 118.600 0.169 0.000 3.000 79 c HA 0.347 4.911 4.570 -0.011 0.000 0.286 79 c C 0.802 174.958 174.090 0.110 0.000 1.343 79 c CA -0.516 55.864 56.329 0.085 0.000 1.742 79 c CB -2.182 40.305 42.510 -0.039 0.000 2.200 79 c HN 0.906 nan 8.230 nan 0.000 0.621 80 N N 1.728 120.516 118.700 0.146 0.000 2.705 80 N HA -0.181 4.553 4.740 -0.011 0.000 0.255 80 N C -0.523 175.079 175.510 0.152 0.000 1.008 80 N CA 1.003 54.130 53.050 0.130 0.000 0.742 80 N CB -0.868 37.675 38.487 0.093 0.000 0.906 80 N HN 0.612 nan 8.380 nan 0.000 0.541 81 S N -1.284 114.545 115.700 0.215 0.000 2.656 81 S HA 0.953 5.416 4.470 -0.011 0.000 0.273 81 S C -1.231 173.561 174.600 0.320 0.000 1.168 81 S CA -0.292 58.069 58.200 0.268 0.000 0.817 81 S CB 2.030 65.381 63.200 0.252 0.000 1.146 81 S HN 0.728 nan 8.310 nan 0.000 0.475 82 A N 0.794 123.775 122.820 0.269 0.000 2.520 82 A HA 0.818 5.131 4.320 -0.011 0.000 0.298 82 A C -1.007 176.631 177.584 0.089 0.000 1.051 82 A CA -0.620 51.475 52.037 0.097 0.000 0.690 82 A CB 1.621 20.629 19.000 0.013 0.000 1.281 82 A HN 0.544 nan 8.150 nan 0.000 0.402 83 T N 0.831 115.348 114.554 -0.062 0.000 2.841 83 T HA 0.702 5.045 4.350 -0.011 0.000 0.283 83 T C 0.092 174.583 174.700 -0.348 0.000 1.000 83 T CA -0.092 61.851 62.100 -0.262 0.000 0.977 83 T CB 1.861 70.386 68.868 -0.571 0.000 0.979 83 T HN 1.258 nan 8.240 nan 0.000 0.446 84 G N 1.686 110.290 108.800 -0.328 0.000 2.478 84 G HA2 0.575 4.529 3.960 -0.011 0.000 0.317 84 G HA3 0.575 4.529 3.960 -0.011 0.000 0.317 84 G C -1.005 173.735 174.900 -0.267 0.000 1.259 84 G CA -0.638 44.354 45.100 -0.180 0.000 0.933 84 G HN 0.576 nan 8.290 nan 0.000 0.478 85 W N 1.519 122.584 121.300 -0.391 0.000 2.551 85 W HA 0.547 5.194 4.660 -0.021 0.000 0.330 85 W C -0.490 175.788 176.519 -0.400 0.000 1.063 85 W CA -0.515 56.555 57.345 -0.458 0.000 1.222 85 W CB 2.693 31.488 29.460 -1.108 0.000 1.349 85 W HN 0.332 nan 8.180 nan 0.000 0.536 86 T N 1.329 115.914 114.554 0.052 0.000 2.921 86 T HA 0.713 5.056 4.350 -0.011 0.000 0.297 86 T C 0.031 174.824 174.700 0.156 0.000 1.013 86 T CA -0.404 61.744 62.100 0.080 0.000 0.990 86 T CB 2.266 71.177 68.868 0.070 0.000 1.023 86 T HN 0.704 nan 8.240 nan 0.000 0.447 87 G N 1.454 110.390 108.800 0.226 0.000 2.450 87 G HA2 0.609 4.563 3.960 -0.011 0.000 0.273 87 G HA3 0.609 4.563 3.960 -0.011 0.000 0.273 87 G C -2.305 172.852 174.900 0.428 0.000 1.221 87 G CA -0.746 44.505 45.100 0.252 0.000 0.900 87 G HN 0.858 nan 8.290 nan 0.000 0.483 88 Y N -1.806 118.657 120.300 0.272 0.000 2.544 88 Y HA 0.843 5.388 4.550 -0.009 0.000 0.342 88 Y C -0.072 175.880 175.900 0.086 0.000 1.062 88 Y CA -1.298 56.907 58.100 0.174 0.000 1.023 88 Y CB 1.196 39.701 38.460 0.075 0.000 1.308 88 Y HN 1.060 nan 8.280 nan 0.000 0.457 89 A N 3.146 126.035 122.820 0.115 0.000 2.304 89 A HA 0.753 5.066 4.320 -0.011 0.000 0.301 89 A C -0.640 176.889 177.584 -0.091 0.000 1.132 89 A CA -0.378 51.527 52.037 -0.221 0.000 0.819 89 A CB 0.840 19.296 19.000 -0.907 0.000 1.094 89 A HN 0.914 nan 8.150 nan 0.000 0.492 90 Q N 0.082 119.804 119.800 -0.130 0.000 2.522 90 Q HA 0.588 4.921 4.340 -0.011 0.000 0.285 90 Q C -1.811 174.174 176.000 -0.025 0.000 0.982 90 Q CA -0.983 54.821 55.803 0.003 0.000 0.805 90 Q CB 1.346 30.166 28.738 0.136 0.000 1.457 90 Q HN 0.378 nan 8.270 nan 0.000 0.394 91 V N 2.455 122.397 119.914 0.046 0.000 2.488 91 V HA 0.312 4.425 4.120 -0.011 0.000 0.277 91 V C -0.412 175.715 176.094 0.055 0.000 1.046 91 V CA -0.278 62.053 62.300 0.052 0.000 0.986 91 V CB 0.985 32.856 31.823 0.080 0.000 0.989 91 V HN 0.734 nan 8.190 nan 0.000 0.475 92 N N 3.570 122.301 118.700 0.052 0.000 2.491 92 N HA 0.499 5.233 4.740 -0.011 0.000 0.274 92 N C 0.385 175.921 175.510 0.044 0.000 1.023 92 N CA 0.862 53.944 53.050 0.055 0.000 0.902 92 N CB 1.766 40.293 38.487 0.066 0.000 1.267 92 N HN 0.884 nan 8.380 nan 0.000 0.503 93 G N 3.912 112.733 108.800 0.036 0.000 2.565 93 G HA2 -0.337 3.617 3.960 -0.011 0.000 0.295 93 G HA3 -0.337 3.617 3.960 -0.011 0.000 0.295 93 G C 0.340 175.251 174.900 0.020 0.000 1.165 93 G CA 0.179 45.294 45.100 0.026 0.000 0.977 93 G HN 0.664 nan 8.290 nan 0.000 0.546 94 N N 2.003 120.711 118.700 0.012 0.000 2.238 94 N HA 0.139 4.872 4.740 -0.011 0.000 0.222 94 N C 0.218 175.724 175.510 -0.007 0.000 1.133 94 N CA 0.084 53.133 53.050 -0.001 0.000 0.854 94 N CB 0.124 38.605 38.487 -0.010 0.000 1.041 94 N HN 0.525 nan 8.380 nan 0.000 0.510 95 N N -0.537 118.172 118.700 0.015 0.000 2.509 95 N HA 0.290 5.023 4.740 -0.011 0.000 0.280 95 N C -1.258 174.278 175.510 0.043 0.000 1.306 95 N CA -0.335 52.732 53.050 0.029 0.000 0.782 95 N CB 1.889 40.414 38.487 0.062 0.000 1.493 95 N HN -0.210 nan 8.380 nan 0.000 0.498 96 T N 0.768 115.360 114.554 0.062 0.000 2.837 96 T HA 0.271 4.615 4.350 -0.011 0.000 0.285 96 T C -0.634 174.195 174.700 0.215 0.000 0.984 96 T CA -0.544 61.583 62.100 0.046 0.000 1.049 96 T CB 1.034 69.890 68.868 -0.020 0.000 0.947 96 T HN 0.529 nan 8.240 nan 0.000 0.472 97 E N 2.201 122.485 120.200 0.140 0.000 2.312 97 E HA 0.629 4.973 4.350 -0.011 0.000 0.267 97 E C -1.281 175.363 176.600 0.074 0.000 0.894 97 E CA -1.086 55.450 56.400 0.228 0.000 0.773 97 E CB 1.641 31.438 29.700 0.161 0.000 1.241 97 E HN 0.474 nan 8.360 nan 0.000 0.432 98 I N 2.059 122.694 120.570 0.108 0.000 2.355 98 I HA 0.254 4.418 4.170 -0.011 0.000 0.288 98 I C -0.707 175.457 176.117 0.079 0.000 0.999 98 I CA -1.241 60.066 61.300 0.011 0.000 1.163 98 I CB 1.691 39.628 38.000 -0.105 0.000 1.316 98 I HN 0.320 nan 8.210 nan 0.000 0.454 99 V N 5.289 125.083 119.914 -0.200 0.000 2.407 99 V HA 0.524 4.638 4.120 -0.011 0.000 0.278 99 V C 0.368 176.324 176.094 -0.229 0.000 1.037 99 V CA -0.248 61.890 62.300 -0.270 0.000 0.900 99 V CB 1.479 32.949 31.823 -0.588 0.000 0.983 99 V HN 0.896 nan 8.190 nan 0.000 0.459 100 T N 0.921 115.518 114.554 0.072 0.000 2.903 100 T HA 0.633 4.976 4.350 -0.011 0.000 0.299 100 T C -0.587 174.225 174.700 0.186 0.000 1.093 100 T CA -0.720 61.501 62.100 0.202 0.000 1.002 100 T CB 1.938 71.105 68.868 0.498 0.000 1.127 100 T HN 0.531 nan 8.240 nan 0.000 0.488 101 S N 1.912 117.688 115.700 0.127 0.000 2.454 101 S HA 0.730 5.193 4.470 -0.011 0.000 0.306 101 S C -0.906 173.690 174.600 -0.008 0.000 1.100 101 S CA -0.924 57.266 58.200 -0.017 0.000 1.087 101 S CB 0.409 63.577 63.200 -0.053 0.000 1.019 101 S HN 0.739 nan 8.310 nan 0.000 0.480 102 W N 3.466 124.677 121.300 -0.147 0.000 2.706 102 W HA 0.619 5.281 4.660 0.003 0.000 0.346 102 W C -1.055 175.295 176.519 -0.283 0.000 1.071 102 W CA -0.988 56.126 57.345 -0.386 0.000 1.206 102 W CB 0.646 29.614 29.460 -0.820 0.000 1.413 102 W HN 0.403 nan 8.180 nan 0.000 0.542 103 N N 2.053 120.791 118.700 0.064 0.000 2.284 103 N HA 0.498 5.231 4.740 -0.011 0.000 0.300 103 N C -1.686 173.911 175.510 0.145 0.000 1.047 103 N CA -0.665 52.436 53.050 0.085 0.000 0.821 103 N CB 2.658 41.142 38.487 -0.005 0.000 1.337 103 N HN 0.491 nan 8.380 nan 0.000 0.482 104 L N 1.632 122.997 121.223 0.236 0.000 2.349 104 L HA 0.763 5.096 4.340 -0.011 0.000 0.278 104 L C -0.740 176.271 176.870 0.235 0.000 0.996 104 L CA -0.672 54.261 54.840 0.154 0.000 0.825 104 L CB 1.211 43.320 42.059 0.083 0.000 1.243 104 L HN 0.587 nan 8.230 nan 0.000 0.412 105 A N 5.007 127.946 122.820 0.197 0.000 2.292 105 A HA 0.762 5.075 4.320 -0.011 0.000 0.319 105 A C -1.320 176.432 177.584 0.280 0.000 1.206 105 A CA -0.224 51.934 52.037 0.201 0.000 0.835 105 A CB 0.324 19.379 19.000 0.091 0.000 1.164 105 A HN 0.940 nan 8.150 nan 0.000 0.505 106 Y N -0.518 119.794 120.300 0.020 0.000 2.725 106 Y HA 0.644 5.192 4.550 -0.003 0.000 0.333 106 Y C -0.823 175.082 175.900 0.009 0.000 1.242 106 Y CA -1.441 56.668 58.100 0.015 0.000 1.059 106 Y CB 0.831 39.288 38.460 -0.005 0.000 1.306 106 Y HN 0.438 nan 8.280 nan 0.000 0.454 107 E N 1.593 121.762 120.200 -0.053 0.000 2.105 107 E HA 0.389 4.733 4.350 -0.011 0.000 0.285 107 E C 0.050 176.532 176.600 -0.198 0.000 1.055 107 E CA 0.104 56.416 56.400 -0.148 0.000 0.843 107 E CB 1.289 30.978 29.700 -0.018 0.000 1.067 107 E HN 0.932 nan 8.360 nan 0.000 0.398 108 G N 1.519 110.082 108.800 -0.396 0.000 2.525 108 G HA2 0.297 4.250 3.960 -0.011 0.000 0.287 108 G HA3 0.297 4.250 3.960 -0.011 0.000 0.287 108 G C 1.060 175.922 174.900 -0.062 0.000 1.350 108 G CA -0.088 44.875 45.100 -0.228 0.000 1.039 108 G HN 0.493 nan 8.290 nan 0.000 0.513 109 G N -0.656 108.139 108.800 -0.008 0.000 2.450 109 G HA2 -0.095 3.858 3.960 -0.011 0.000 0.220 109 G HA3 -0.095 3.858 3.960 -0.011 0.000 0.220 109 G C 1.517 176.406 174.900 -0.019 0.000 1.130 109 G CA 1.956 47.057 45.100 0.001 0.000 0.760 109 G HN 1.226 nan 8.290 nan 0.000 0.557 110 S N -1.716 113.960 115.700 -0.040 0.000 2.780 110 S HA 0.585 5.049 4.470 -0.011 0.000 0.248 110 S C 0.580 175.148 174.600 -0.054 0.000 1.036 110 S CA 0.560 58.737 58.200 -0.038 0.000 1.061 110 S CB 0.990 64.173 63.200 -0.029 0.000 1.037 110 S HN 1.322 nan 8.310 nan 0.000 0.584 111 G N 1.519 110.269 108.800 -0.082 0.000 2.356 111 G HA2 0.370 4.323 3.960 -0.011 0.000 0.288 111 G HA3 0.370 4.323 3.960 -0.011 0.000 0.288 111 G C -3.569 171.238 174.900 -0.154 0.000 1.302 111 G CA -0.731 44.315 45.100 -0.091 0.000 0.887 111 G HN 0.080 nan 8.290 nan 0.000 0.521 112 P HA 0.526 nan 4.420 nan 0.000 0.271 112 P C -0.163 176.989 177.300 -0.247 0.000 1.218 112 P CA 0.555 63.535 63.100 -0.199 0.000 0.780 112 P CB 1.525 33.159 31.700 -0.111 0.000 0.901 113 A N 2.357 124.943 122.820 -0.390 0.000 2.602 113 A HA 0.790 5.103 4.320 -0.011 0.000 0.290 113 A C -1.378 176.109 177.584 -0.162 0.000 1.114 113 A CA -0.654 51.192 52.037 -0.319 0.000 0.683 113 A CB 1.083 19.813 19.000 -0.449 0.000 1.281 113 A HN 0.410 nan 8.150 nan 0.000 0.416 114 I N 0.820 121.408 120.570 0.031 0.000 2.478 114 I HA 0.443 4.607 4.170 -0.011 0.000 0.287 114 I C -0.514 175.718 176.117 0.192 0.000 1.042 114 I CA -0.274 61.114 61.300 0.146 0.000 1.067 114 I CB 2.103 40.136 38.000 0.056 0.000 1.233 114 I HN 0.813 nan 8.210 nan 0.000 0.431 115 E N 6.670 127.030 120.200 0.266 0.000 2.202 115 E HA 0.537 4.880 4.350 -0.011 0.000 0.272 115 E C -1.291 175.331 176.600 0.037 0.000 0.951 115 E CA -0.483 56.019 56.400 0.169 0.000 0.813 115 E CB 1.396 31.206 29.700 0.184 0.000 1.151 115 E HN 0.538 nan 8.360 nan 0.000 0.398 116 Q N 1.684 121.339 119.800 -0.242 0.000 2.451 116 Q HA 0.851 5.185 4.340 -0.011 0.000 0.281 116 Q C -0.518 174.716 176.000 -1.277 0.000 1.099 116 Q CA -1.330 54.064 55.803 -0.683 0.000 0.806 116 Q CB 2.440 30.937 28.738 -0.402 0.000 1.419 116 Q HN 0.630 nan 8.270 nan 0.000 0.427 117 G N 0.062 107.657 108.800 -2.008 0.000 2.495 117 G HA2 0.325 4.279 3.960 -0.011 0.000 0.294 117 G HA3 0.325 4.279 3.960 -0.011 0.000 0.294 117 G C -2.144 172.026 174.900 -1.216 0.000 1.397 117 G CA -0.672 43.487 45.100 -1.568 0.000 0.790 117 G HN 0.584 nan 8.290 nan 0.000 0.486 118 Q N -0.050 119.512 119.800 -0.397 0.000 2.337 118 Q HA 0.549 4.882 4.340 -0.011 0.000 0.266 118 Q C -1.633 174.528 176.000 0.270 0.000 1.023 118 Q CA -0.715 55.048 55.803 -0.068 0.000 0.829 118 Q CB 1.947 30.662 28.738 -0.038 0.000 1.306 118 Q HN 0.397 nan 8.270 nan 0.000 0.449 119 D N 2.092 122.728 120.400 0.393 0.000 2.498 119 D HA 0.380 5.014 4.640 -0.011 0.000 0.247 119 D C -1.278 175.056 176.300 0.056 0.000 1.070 119 D CA -0.200 53.932 54.000 0.220 0.000 0.842 119 D CB 2.313 43.262 40.800 0.248 0.000 1.361 119 D HN 0.381 nan 8.370 nan 0.000 0.484 120 T N 2.005 116.504 114.554 -0.092 0.000 2.786 120 T HA 0.426 4.770 4.350 -0.011 0.000 0.283 120 T C -0.387 174.252 174.700 -0.101 0.000 0.992 120 T CA -0.458 61.630 62.100 -0.021 0.000 0.954 120 T CB 0.204 69.088 68.868 0.026 0.000 0.934 120 T HN 0.050 nan 8.240 nan 0.000 0.440 121 F N 2.847 122.885 119.950 0.148 0.000 2.410 121 F HA 0.412 4.931 4.527 -0.014 0.000 0.349 121 F C 0.845 176.838 175.800 0.322 0.000 1.117 121 F CA -0.996 57.133 58.000 0.216 0.000 1.104 121 F CB 1.133 40.242 39.000 0.182 0.000 1.122 121 F HN 0.213 nan 8.300 nan 0.000 0.483 122 Q N 2.883 122.951 119.800 0.446 0.000 2.241 122 Q HA 0.159 4.493 4.340 -0.011 0.000 0.254 122 Q C -0.785 175.436 176.000 0.368 0.000 0.917 122 Q CA -0.834 55.188 55.803 0.365 0.000 0.919 122 Q CB 1.862 30.701 28.738 0.169 0.000 1.237 122 Q HN 0.730 nan 8.270 nan 0.000 0.434 123 Y N 1.500 121.830 120.300 0.049 0.000 2.610 123 Y HA 0.103 4.646 4.550 -0.010 0.000 0.332 123 Y C -0.453 175.258 175.900 -0.315 0.000 1.201 123 Y CA -0.006 57.757 58.100 -0.562 0.000 1.465 123 Y CB 0.608 38.710 38.460 -0.597 0.000 1.283 123 Y HN 0.289 nan 8.280 nan 0.000 0.563 124 V N 9.246 128.533 119.914 -1.045 0.000 2.326 124 V HA 0.284 4.397 4.120 -0.011 0.000 0.281 124 V C -2.152 173.311 176.094 -1.052 0.000 1.015 124 V CA -2.045 59.798 62.300 -0.761 0.000 0.823 124 V CB 1.057 32.632 31.823 -0.413 0.000 1.009 124 V HN 0.723 nan 8.190 nan 0.000 0.436 125 P HA 0.101 nan 4.420 nan 0.000 0.269 125 P C 0.196 177.318 177.300 -0.296 0.000 1.215 125 P CA 0.176 62.978 63.100 -0.498 0.000 0.780 125 P CB 0.441 32.008 31.700 -0.222 0.000 0.898 126 T N 1.160 115.611 114.554 -0.172 0.000 2.918 126 T HA 0.332 4.676 4.350 -0.011 0.000 0.302 126 T C 0.080 174.730 174.700 -0.084 0.000 1.045 126 T CA -0.119 61.914 62.100 -0.111 0.000 1.114 126 T CB -0.235 68.600 68.868 -0.055 0.000 0.965 126 T HN 0.520 nan 8.240 nan 0.000 0.540 127 T N 2.199 116.709 114.554 -0.073 0.000 2.943 127 T HA 0.671 5.014 4.350 -0.011 0.000 0.284 127 T C -0.516 174.161 174.700 -0.039 0.000 1.015 127 T CA -0.894 61.174 62.100 -0.054 0.000 1.042 127 T CB 1.479 70.314 68.868 -0.054 0.000 1.055 127 T HN 0.581 nan 8.240 nan 0.000 0.500 128 E N 0.993 121.175 120.200 -0.030 0.000 2.265 128 E HA 0.377 4.721 4.350 -0.011 0.000 0.262 128 E C -1.168 175.421 176.600 -0.019 0.000 0.889 128 E CA -0.536 55.851 56.400 -0.022 0.000 0.789 128 E CB 1.358 31.047 29.700 -0.018 0.000 1.221 128 E HN 0.794 nan 8.360 nan 0.000 0.414 129 N N 1.798 120.488 118.700 -0.017 0.000 2.443 129 N HA 0.210 4.943 4.740 -0.011 0.000 0.293 129 N C 0.614 176.118 175.510 -0.011 0.000 1.159 129 N CA -0.850 52.191 53.050 -0.014 0.000 0.904 129 N CB 1.389 39.867 38.487 -0.014 0.000 1.214 129 N HN 0.249 nan 8.380 nan 0.000 0.513 130 K N 0.291 120.685 120.400 -0.010 0.000 2.026 130 K HA -0.092 4.222 4.320 -0.011 0.000 0.208 130 K C 0.142 176.737 176.600 -0.007 0.000 1.048 130 K CA 1.277 57.559 56.287 -0.008 0.000 0.929 130 K CB -0.040 32.456 32.500 -0.008 0.000 0.713 130 K HN 0.707 nan 8.250 nan 0.000 0.439 131 S N -1.931 113.764 115.700 -0.008 0.000 2.688 131 S HA 0.156 4.620 4.470 -0.011 0.000 0.275 131 S C 0.340 174.935 174.600 -0.008 0.000 1.175 131 S CA -0.895 57.301 58.200 -0.007 0.000 0.818 131 S CB 0.762 63.959 63.200 -0.006 0.000 1.157 131 S HN 0.061 nan 8.310 nan 0.000 0.482 132 L N 0.348 121.567 121.223 -0.007 0.000 2.362 132 L HA 0.342 4.675 4.340 -0.011 0.000 0.219 132 L C 1.512 178.378 176.870 -0.007 0.000 1.134 132 L CA 1.452 56.288 54.840 -0.007 0.000 0.807 132 L CB -0.668 41.387 42.059 -0.006 0.000 0.927 132 L HN 0.764 nan 8.230 nan 0.000 0.447 133 L N -1.006 120.213 121.223 -0.006 0.000 2.556 133 L HA 0.150 4.484 4.340 -0.011 0.000 0.226 133 L C 0.426 177.292 176.870 -0.006 0.000 1.089 133 L CA 0.001 54.837 54.840 -0.006 0.000 0.864 133 L CB -0.142 41.914 42.059 -0.005 0.000 1.067 133 L HN 0.190 nan 8.230 nan 0.000 0.477 134 K N -0.975 119.421 120.400 -0.007 0.000 2.557 134 K HA 0.315 4.629 4.320 -0.011 0.000 0.261 134 K C -1.538 175.057 176.600 -0.009 0.000 0.932 134 K CA -0.825 55.457 56.287 -0.007 0.000 0.829 134 K CB 2.158 34.654 32.500 -0.007 0.000 1.358 134 K HN -0.290 nan 8.250 nan 0.000 0.430 135 D N 0.000 120.394 120.400 -0.010 0.000 6.856 135 D HA 0.000 4.633 4.640 -0.011 0.000 0.175 135 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 135 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 135 D HN 0.000 nan 8.370 nan 0.000 0.683