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 3pyt_1_P DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDKDRAAERA AKEEVQK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 N N 1.513 120.217 118.700 0.008 0.000 2.659 2 N HA -0.049 4.691 4.740 0.000 0.000 0.194 2 N C 1.112 176.627 175.510 0.009 0.000 1.140 2 N CA 0.684 53.739 53.050 0.008 0.000 0.936 2 N CB -0.150 38.341 38.487 0.006 0.000 0.970 2 N HN 0.435 nan 8.380 nan 0.000 0.449 3 R N -0.229 120.276 120.500 0.010 0.000 2.055 3 R HA -0.022 4.318 4.340 0.000 0.000 0.228 3 R C 1.877 178.185 176.300 0.014 0.000 1.143 3 R CA 1.118 57.224 56.100 0.011 0.000 0.945 3 R CB -0.984 29.323 30.300 0.011 0.000 0.841 3 R HN 0.256 nan 8.270 nan 0.000 0.429 4 G N 0.420 109.229 108.800 0.015 0.000 5.186 4 G HA2 -0.462 3.498 3.960 0.000 0.000 0.291 4 G HA3 -0.462 3.498 3.960 0.000 0.000 0.291 4 G C 1.275 176.188 174.900 0.021 0.000 1.394 4 G CA 1.568 46.678 45.100 0.016 0.000 1.121 4 G HN 0.599 nan 8.290 nan 0.000 0.802 5 A N -0.717 122.116 122.820 0.022 0.000 1.943 5 A HA 0.523 4.843 4.320 0.000 0.000 0.213 5 A C 2.381 179.983 177.584 0.029 0.000 1.181 5 A CA 2.045 54.099 52.037 0.028 0.000 0.653 5 A CB -0.279 18.737 19.000 0.027 0.000 0.833 5 A HN 1.314 nan 8.150 nan 0.000 0.451 6 L N 0.611 121.847 121.223 0.023 0.000 2.127 6 L HA -0.151 4.189 4.340 0.000 0.000 0.211 6 L C 2.092 178.975 176.870 0.022 0.000 1.089 6 L CA 1.626 56.478 54.840 0.020 0.000 0.757 6 L CB -0.493 41.575 42.059 0.014 0.000 0.899 6 L HN 0.462 nan 8.230 nan 0.000 0.434 7 I N -1.124 119.460 120.570 0.023 0.000 2.202 7 I HA -0.311 3.859 4.170 0.000 0.000 0.242 7 I C 2.460 178.598 176.117 0.034 0.000 1.091 7 I CA 1.121 62.435 61.300 0.025 0.000 1.368 7 I CB -0.517 37.496 38.000 0.022 0.000 1.058 7 I HN 0.232 nan 8.210 nan 0.000 0.410 8 K N 1.223 121.648 120.400 0.041 0.000 2.015 8 K HA -0.202 4.118 4.320 0.000 0.000 0.216 8 K C 2.152 178.790 176.600 0.065 0.000 1.052 8 K CA 1.650 57.973 56.287 0.059 0.000 0.937 8 K CB -0.306 32.233 32.500 0.066 0.000 0.719 8 K HN 0.216 nan 8.250 nan 0.000 0.446 9 L N 0.386 121.642 121.223 0.055 0.000 2.081 9 L HA -0.250 4.090 4.340 0.000 0.000 0.212 9 L C 2.293 179.171 176.870 0.013 0.000 1.080 9 L CA 0.975 55.839 54.840 0.040 0.000 0.754 9 L CB -0.424 41.654 42.059 0.033 0.000 0.893 9 L HN 0.102 nan 8.230 nan 0.000 0.433 10 V N -0.445 119.479 119.914 0.017 0.000 2.343 10 V HA -0.273 3.847 4.120 0.000 0.000 0.247 10 V C 2.414 178.521 176.094 0.022 0.000 1.051 10 V CA 1.723 64.028 62.300 0.010 0.000 1.036 10 V CB -0.375 31.455 31.823 0.012 0.000 0.654 10 V HN 0.399 nan 8.190 nan 0.000 0.451 11 E N 0.747 120.973 120.200 0.043 0.000 2.396 11 E HA -0.104 4.246 4.350 0.000 0.000 0.200 11 E C 0.852 177.511 176.600 0.098 0.000 1.023 11 E CA 0.441 56.887 56.400 0.077 0.000 0.857 11 E CB -0.227 29.519 29.700 0.077 0.000 0.775 11 E HN 0.579 nan 8.360 nan 0.000 0.525 12 S N 0.345 116.050 115.700 0.009 0.000 2.423 12 S HA 0.259 4.729 4.470 0.000 0.000 0.317 12 S C 0.758 175.308 174.600 -0.084 0.000 1.065 12 S CA -0.655 57.482 58.200 -0.105 0.000 1.111 12 S CB 0.947 63.939 63.200 -0.346 0.000 0.968 12 S HN 0.273 nan 8.310 nan 0.000 0.474 13 R N 1.018 121.496 120.500 -0.037 0.000 2.394 13 R HA 0.119 4.459 4.340 0.000 0.000 0.220 13 R C 0.157 176.312 176.300 -0.242 0.000 0.887 13 R CA 0.103 56.098 56.100 -0.174 0.000 1.034 13 R CB -0.475 29.690 30.300 -0.224 0.000 1.179 13 R HN 0.496 nan 8.270 nan 0.000 0.561 14 Y N 2.964 123.096 120.300 -0.280 0.000 2.736 14 Y HA -0.044 4.506 4.550 0.000 0.000 0.298 14 Y C 0.976 176.693 175.900 -0.304 0.000 1.156 14 Y CA -0.235 57.716 58.100 -0.247 0.000 1.384 14 Y CB -0.746 37.574 38.460 -0.234 0.000 0.976 14 Y HN -0.139 nan 8.280 nan 0.000 0.556 15 V N 0.487 120.240 119.914 -0.269 0.000 2.585 15 V HA 0.132 4.252 4.120 0.000 0.000 0.296 15 V C 0.475 176.409 176.094 -0.266 0.000 1.035 15 V CA -1.001 61.055 62.300 -0.407 0.000 1.084 15 V CB 0.456 32.065 31.823 -0.357 0.000 0.953 15 V HN 0.081 nan 8.190 nan 0.000 0.483 16 R N 3.124 123.455 120.500 -0.282 0.000 2.604 16 R HA 0.588 4.928 4.340 0.000 0.000 0.287 16 R C 0.915 177.202 176.300 -0.022 0.000 0.970 16 R CA 0.180 56.246 56.100 -0.057 0.000 0.946 16 R CB 1.803 32.159 30.300 0.092 0.000 1.127 16 R HN 0.995 nan 8.270 nan 0.000 0.473 17 T N -3.532 111.024 114.554 0.003 0.000 3.058 17 T HA -0.002 4.348 4.350 0.000 0.000 0.278 17 T C 0.636 175.356 174.700 0.034 0.000 0.974 17 T CA -0.046 62.065 62.100 0.019 0.000 0.893 17 T CB 0.186 69.048 68.868 -0.011 0.000 1.138 17 T HN 0.561 nan 8.240 nan 0.000 0.529 18 D N 2.236 122.657 120.400 0.035 0.000 2.162 18 D HA -0.001 4.639 4.640 0.000 0.000 0.203 18 D C 0.693 177.015 176.300 0.037 0.000 0.967 18 D CA 0.212 54.228 54.000 0.027 0.000 0.840 18 D CB -0.440 40.370 40.800 0.017 0.000 0.972 18 D HN 0.463 nan 8.370 nan 0.000 0.482 19 L N 1.981 123.239 121.223 0.058 0.000 2.426 19 L HA 0.319 4.659 4.340 0.000 0.000 0.271 19 L C -2.040 174.878 176.870 0.081 0.000 1.169 19 L CA -1.581 53.294 54.840 0.057 0.000 0.836 19 L CB -0.533 41.571 42.059 0.074 0.000 1.112 19 L HN -0.095 nan 8.230 nan 0.000 0.465 20 P HA 0.244 nan 4.420 nan 0.000 0.282 20 P C -0.940 176.480 177.300 0.199 0.000 1.259 20 P CA -0.760 62.404 63.100 0.105 0.000 0.826 20 P CB 0.779 32.524 31.700 0.075 0.000 1.064 21 E N 1.006 121.273 120.200 0.112 0.000 2.414 21 E HA 0.242 4.592 4.350 0.000 0.000 0.263 21 E C -0.538 176.163 176.600 0.168 0.000 1.000 21 E CA 0.509 56.940 56.400 0.052 0.000 0.914 21 E CB -0.270 29.429 29.700 -0.002 0.000 0.948 21 E HN 0.393 nan 8.360 nan 0.000 0.444 22 F N -0.263 119.643 119.950 -0.075 0.000 2.607 22 F HA 0.488 5.015 4.527 0.000 0.000 0.322 22 F C -0.337 175.433 175.800 -0.049 0.000 1.176 22 F CA -1.304 56.662 58.000 -0.058 0.000 0.977 22 F CB 1.075 40.034 39.000 -0.069 0.000 1.242 22 F HN 0.065 nan 8.300 nan 0.000 0.465 23 R N 3.244 123.753 120.500 0.015 0.000 2.531 23 R HA 0.412 4.752 4.340 0.000 0.000 0.273 23 R C -2.431 173.889 176.300 0.033 0.000 1.070 23 R CA -1.594 54.480 56.100 -0.043 0.000 1.112 23 R CB 0.924 31.219 30.300 -0.008 0.000 1.049 23 R HN 0.406 nan 8.270 nan 0.000 0.508 24 P HA -0.033 nan 4.420 nan 0.000 0.269 24 P C 0.074 177.397 177.300 0.038 0.000 1.209 24 P CA 0.375 63.495 63.100 0.035 0.000 0.776 24 P CB 0.476 32.164 31.700 -0.019 0.000 0.876 25 G N 1.427 110.252 108.800 0.040 0.000 2.248 25 G HA2 -0.082 3.878 3.960 0.000 0.000 0.252 25 G HA3 -0.082 3.878 3.960 0.000 0.000 0.252 25 G C -0.840 174.091 174.900 0.051 0.000 1.085 25 G CA 0.033 45.150 45.100 0.028 0.000 0.845 25 G HN 0.899 nan 8.290 nan 0.000 0.494 26 D N -1.399 119.047 120.400 0.076 0.000 2.787 26 D HA 0.502 5.142 4.640 0.000 0.000 0.215 26 D C -0.183 176.168 176.300 0.085 0.000 1.246 26 D CA 0.054 54.098 54.000 0.073 0.000 0.798 26 D CB 0.512 41.356 40.800 0.074 0.000 1.649 26 D HN 0.411 nan 8.370 nan 0.000 0.507 27 T N 0.174 114.762 114.554 0.057 0.000 2.930 27 T HA 0.484 4.834 4.350 0.000 0.000 0.306 27 T C -0.190 174.532 174.700 0.036 0.000 1.045 27 T CA -0.112 62.018 62.100 0.050 0.000 1.134 27 T CB 0.455 69.340 68.868 0.029 0.000 0.961 27 T HN 0.890 nan 8.240 nan 0.000 0.545 28 V N 5.260 125.195 119.914 0.035 0.000 2.841 28 V HA 0.722 4.842 4.120 0.000 0.000 0.310 28 V C -0.734 175.376 176.094 0.027 0.000 1.090 28 V CA -1.263 61.025 62.300 -0.020 0.000 0.930 28 V CB 2.026 33.758 31.823 -0.152 0.000 1.014 28 V HN 1.050 nan 8.190 nan 0.000 0.425 29 R N 4.270 124.770 120.500 0.001 0.000 2.229 29 R HA 0.736 5.076 4.340 0.000 0.000 0.332 29 R C -1.169 175.137 176.300 0.010 0.000 0.989 29 R CA -0.270 55.849 56.100 0.031 0.000 0.842 29 R CB 1.635 31.941 30.300 0.010 0.000 1.119 29 R HN 1.102 nan 8.270 nan 0.000 0.456 30 V N 3.231 123.174 119.914 0.049 0.000 2.384 30 V HA 0.466 4.586 4.120 0.000 0.000 0.287 30 V C -0.748 175.346 176.094 0.001 0.000 1.020 30 V CA -0.368 61.908 62.300 -0.040 0.000 0.850 30 V CB 1.887 33.593 31.823 -0.194 0.000 0.987 30 V HN 0.812 nan 8.190 nan 0.000 0.436 31 S N 6.959 122.653 115.700 -0.009 0.000 2.399 31 S HA 0.436 4.906 4.470 0.000 0.000 0.301 31 S C -0.760 173.855 174.600 0.025 0.000 1.093 31 S CA -0.101 58.113 58.200 0.024 0.000 1.077 31 S CB 0.087 63.288 63.200 0.002 0.000 0.980 31 S HN 0.830 nan 8.310 nan 0.000 0.494 32 Y N 2.805 123.067 120.300 -0.064 0.000 2.342 32 Y HA 0.319 4.869 4.550 0.000 0.000 0.334 32 Y C 0.276 176.170 175.900 -0.011 0.000 1.067 32 Y CA -0.886 57.172 58.100 -0.070 0.000 1.128 32 Y CB 0.805 39.225 38.460 -0.065 0.000 1.200 32 Y HN 0.418 nan 8.280 nan 0.000 0.464 33 K N 4.729 124.870 120.400 -0.432 0.000 2.363 33 K HA 0.324 4.644 4.320 0.000 0.000 0.289 33 K C -1.216 175.351 176.600 -0.054 0.000 1.063 33 K CA -0.138 56.015 56.287 -0.223 0.000 0.967 33 K CB 0.468 32.811 32.500 -0.261 0.000 0.987 33 K HN 0.349 nan 8.250 nan 0.000 0.473 34 V N 3.831 123.787 119.914 0.070 0.000 2.513 34 V HA 0.175 4.295 4.120 0.000 0.000 0.299 34 V C -0.156 175.984 176.094 0.076 0.000 1.035 34 V CA -0.928 61.453 62.300 0.135 0.000 0.889 34 V CB 1.658 33.574 31.823 0.154 0.000 0.988 34 V HN 0.617 nan 8.190 nan 0.000 0.440 35 K N 3.525 123.972 120.400 0.078 0.000 2.273 35 K HA 0.277 4.597 4.320 0.000 0.000 0.287 35 K C 0.357 176.988 176.600 0.051 0.000 1.089 35 K CA -0.128 56.191 56.287 0.053 0.000 0.909 35 K CB 0.881 33.410 32.500 0.048 0.000 1.123 35 K HN 0.728 nan 8.250 nan 0.000 0.473 36 E N 3.258 123.483 120.200 0.042 0.000 3.381 36 E HA 0.144 4.494 4.350 0.000 0.000 0.509 36 E C 1.461 178.080 176.600 0.031 0.000 0.319 36 E CA 1.410 57.833 56.400 0.038 0.000 3.013 36 E CB -0.536 29.184 29.700 0.034 0.000 2.197 36 E HN 0.670 nan 8.360 nan 0.000 0.410 37 G N -0.073 108.742 108.800 0.026 0.000 2.464 37 G HA2 -0.205 3.755 3.960 0.000 0.000 0.214 37 G HA3 -0.205 3.755 3.960 0.000 0.000 0.214 37 G C 0.962 175.875 174.900 0.021 0.000 1.218 37 G CA 1.351 46.464 45.100 0.022 0.000 0.794 37 G HN 0.533 nan 8.290 nan 0.000 0.542 38 N N -0.880 117.832 118.700 0.019 0.000 2.162 38 N HA 0.074 4.814 4.740 0.000 0.000 0.232 38 N C 0.336 175.856 175.510 0.016 0.000 1.361 38 N CA -0.323 52.737 53.050 0.017 0.000 0.786 38 N CB 0.318 38.814 38.487 0.014 0.000 1.290 38 N HN 0.570 nan 8.380 nan 0.000 0.505 39 R N -0.620 119.891 120.500 0.018 0.000 3.024 39 R HA 0.765 5.105 4.340 0.000 0.000 0.224 39 R C -0.876 175.435 176.300 0.018 0.000 1.490 39 R CA -0.663 55.447 56.100 0.016 0.000 1.057 39 R CB 0.037 30.346 30.300 0.015 0.000 1.723 39 R HN -0.139 nan 8.270 nan 0.000 0.520 40 T N 1.179 115.742 114.554 0.015 0.000 3.089 40 T HA 0.323 4.673 4.350 0.000 0.000 0.340 40 T C -0.587 174.121 174.700 0.014 0.000 1.008 40 T CA -0.802 61.307 62.100 0.014 0.000 1.096 40 T CB 0.591 69.460 68.868 0.002 0.000 1.024 40 T HN 0.463 nan 8.240 nan 0.000 0.477 41 R N 1.716 122.231 120.500 0.025 0.000 2.527 41 R HA 0.751 5.091 4.340 0.000 0.000 0.236 41 R C -0.015 176.302 176.300 0.027 0.000 1.257 41 R CA -0.981 55.135 56.100 0.026 0.000 1.088 41 R CB 0.358 30.680 30.300 0.036 0.000 1.396 41 R HN 0.516 nan 8.270 nan 0.000 0.571 42 I N -2.170 118.420 120.570 0.032 0.000 2.595 42 I HA 0.266 4.436 4.170 0.000 0.000 0.275 42 I C -0.389 175.770 176.117 0.069 0.000 1.092 42 I CA -0.648 60.678 61.300 0.042 0.000 1.145 42 I CB 1.460 39.470 38.000 0.016 0.000 1.276 42 I HN 0.390 nan 8.210 nan 0.000 0.497 43 Q N 2.909 122.772 119.800 0.106 0.000 2.315 43 Q HA 0.069 4.409 4.340 0.000 0.000 0.289 43 Q C -0.534 175.552 176.000 0.143 0.000 1.044 43 Q CA 0.562 56.437 55.803 0.121 0.000 0.920 43 Q CB 0.717 29.547 28.738 0.152 0.000 1.214 43 Q HN 0.635 nan 8.270 nan 0.000 0.392 44 D N 1.578 122.046 120.400 0.113 0.000 2.432 44 D HA 0.502 5.142 4.640 0.000 0.000 0.258 44 D C -1.421 175.008 176.300 0.215 0.000 1.146 44 D CA -0.041 54.035 54.000 0.125 0.000 1.015 44 D CB 0.673 41.507 40.800 0.056 0.000 1.107 44 D HN 0.410 nan 8.370 nan 0.000 0.529 45 F N 0.463 120.431 119.950 0.030 0.000 2.749 45 F HA 0.165 4.692 4.527 0.000 0.000 0.339 45 F C -1.327 174.493 175.800 0.034 0.000 1.211 45 F CA -0.494 57.532 58.000 0.043 0.000 1.099 45 F CB 1.297 40.372 39.000 0.125 0.000 1.359 45 F HN 0.155 nan 8.300 nan 0.000 0.549 46 E N 5.055 125.203 120.200 -0.086 0.000 2.267 46 E HA 0.639 4.989 4.350 0.000 0.000 0.248 46 E C -0.860 175.714 176.600 -0.043 0.000 0.899 46 E CA -0.489 55.909 56.400 -0.003 0.000 0.764 46 E CB 1.226 30.898 29.700 -0.048 0.000 1.227 46 E HN 0.843 nan 8.360 nan 0.000 0.421 47 G N 2.761 111.621 108.800 0.100 0.000 2.866 47 G HA2 0.473 4.433 3.960 0.000 0.000 0.289 47 G HA3 0.473 4.433 3.960 0.000 0.000 0.289 47 G C -0.940 174.019 174.900 0.099 0.000 1.396 47 G CA -0.930 44.218 45.100 0.080 0.000 0.848 47 G HN 0.375 nan 8.290 nan 0.000 0.515 48 I N 0.464 121.075 120.570 0.069 0.000 2.496 48 I HA 0.285 4.455 4.170 0.000 0.000 0.285 48 I C 0.775 176.953 176.117 0.101 0.000 1.080 48 I CA -0.465 60.874 61.300 0.066 0.000 1.404 48 I CB 1.462 39.470 38.000 0.015 0.000 1.403 48 I HN 0.141 nan 8.210 nan 0.000 0.539 49 V N 7.332 127.338 119.914 0.153 0.000 2.508 49 V HA 0.099 4.219 4.120 0.000 0.000 0.281 49 V C 0.720 176.870 176.094 0.094 0.000 1.041 49 V CA 0.456 62.889 62.300 0.222 0.000 1.016 49 V CB 0.850 32.928 31.823 0.425 0.000 0.984 49 V HN 0.699 nan 8.190 nan 0.000 0.478 50 I N 5.830 126.417 120.570 0.029 0.000 3.526 50 I HA 0.361 4.531 4.170 0.000 0.000 0.294 50 I C 0.942 176.944 176.117 -0.192 0.000 1.229 50 I CA 0.589 61.820 61.300 -0.114 0.000 1.408 50 I CB 0.085 37.999 38.000 -0.144 0.000 1.127 50 I HN 0.715 nan 8.210 nan 0.000 0.439 51 R N 1.248 121.703 120.500 -0.076 0.000 2.867 51 R HA 0.295 4.635 4.340 0.000 0.000 0.288 51 R C -1.835 174.497 176.300 0.053 0.000 1.360 51 R CA -0.350 55.696 56.100 -0.091 0.000 1.042 51 R CB 0.342 30.543 30.300 -0.164 0.000 1.287 51 R HN 0.025 nan 8.270 nan 0.000 0.404 52 I N 3.370 123.961 120.570 0.034 0.000 2.499 52 I HA 0.397 4.567 4.170 0.000 0.000 0.296 52 I C 0.579 176.702 176.117 0.010 0.000 0.992 52 I CA -0.648 60.677 61.300 0.042 0.000 1.297 52 I CB 1.377 39.315 38.000 -0.104 0.000 1.410 52 I HN 0.446 nan 8.210 nan 0.000 0.507 53 R N 5.434 125.950 120.500 0.026 0.000 2.629 53 R HA 0.353 4.693 4.340 0.000 0.000 0.275 53 R C -0.810 175.493 176.300 0.005 0.000 1.719 53 R CA -0.839 55.272 56.100 0.019 0.000 1.472 53 R CB 0.536 30.856 30.300 0.034 0.000 1.237 53 R HN 0.572 nan 8.270 nan 0.000 0.589 54 R N 1.610 122.105 120.500 -0.009 0.000 2.522 54 R HA -0.001 4.339 4.340 0.000 0.000 0.284 54 R C 0.364 176.667 176.300 0.005 0.000 1.032 54 R CA 0.514 56.608 56.100 -0.009 0.000 1.049 54 R CB 0.253 30.544 30.300 -0.015 0.000 0.956 54 R HN 0.489 nan 8.270 nan 0.000 0.422 55 N N 1.363 120.072 118.700 0.016 0.000 2.393 55 N HA 0.100 4.840 4.740 0.000 0.000 0.256 55 N C 0.152 175.705 175.510 0.070 0.000 1.449 55 N CA 0.726 53.793 53.050 0.027 0.000 0.887 55 N CB 0.297 38.786 38.487 0.003 0.000 1.374 55 N HN 0.690 nan 8.380 nan 0.000 0.503 56 G N 1.371 110.227 108.800 0.093 0.000 2.591 56 G HA2 -0.360 3.600 3.960 0.000 0.000 0.298 56 G HA3 -0.360 3.600 3.960 0.000 0.000 0.298 56 G C 0.382 175.467 174.900 0.308 0.000 1.195 56 G CA 0.048 45.251 45.100 0.172 0.000 0.989 56 G HN 0.452 nan 8.290 nan 0.000 0.551 57 F N 3.555 123.620 119.950 0.192 0.000 2.696 57 F HA 0.011 4.538 4.527 0.000 0.000 0.319 57 F C 2.087 177.976 175.800 0.149 0.000 1.218 57 F CA 1.378 59.542 58.000 0.273 0.000 1.369 57 F CB 0.123 39.219 39.000 0.159 0.000 1.111 57 F HN 1.130 nan 8.300 nan 0.000 0.615 58 N N 0.454 118.905 118.700 -0.414 0.000 2.639 58 N HA -0.319 4.421 4.740 0.000 0.000 0.247 58 N C -0.071 175.353 175.510 -0.144 0.000 1.113 58 N CA 0.361 53.153 53.050 -0.430 0.000 0.740 58 N CB -1.894 36.219 38.487 -0.623 0.000 1.032 58 N HN 0.575 nan 8.380 nan 0.000 0.547 59 T N 0.189 114.711 114.554 -0.054 0.000 2.898 59 T HA 0.382 4.732 4.350 0.000 0.000 0.301 59 T C 0.464 175.165 174.700 0.000 0.000 1.049 59 T CA 0.856 62.940 62.100 -0.027 0.000 1.095 59 T CB 1.287 70.140 68.868 -0.025 0.000 0.976 59 T HN 0.523 nan 8.240 nan 0.000 0.539 60 T N 0.965 115.569 114.554 0.084 0.000 2.754 60 T HA 0.770 5.120 4.350 0.000 0.000 0.296 60 T C -1.026 173.904 174.700 0.383 0.000 1.205 60 T CA -0.993 61.251 62.100 0.240 0.000 1.009 60 T CB 1.302 70.226 68.868 0.093 0.000 1.368 60 T HN 0.833 nan 8.240 nan 0.000 0.509 61 F N -1.442 118.550 119.950 0.071 0.000 2.713 61 F HA 0.809 5.336 4.527 0.000 0.000 0.311 61 F C -0.777 175.053 175.800 0.050 0.000 1.141 61 F CA -0.944 57.110 58.000 0.090 0.000 0.939 61 F CB 1.571 40.714 39.000 0.238 0.000 1.325 61 F HN 0.926 nan 8.300 nan 0.000 0.453 62 T N -0.178 114.344 114.554 -0.053 0.000 2.893 62 T HA 0.828 5.178 4.350 0.000 0.000 0.291 62 T C -1.432 173.222 174.700 -0.077 0.000 1.028 62 T CA -0.699 61.253 62.100 -0.246 0.000 0.995 62 T CB 1.727 70.487 68.868 -0.180 0.000 1.051 62 T HN 0.928 nan 8.240 nan 0.000 0.470 63 V N 1.634 121.458 119.914 -0.150 0.000 2.789 63 V HA 0.818 4.938 4.120 0.000 0.000 0.311 63 V C -0.341 175.821 176.094 0.114 0.000 1.073 63 V CA -1.202 61.136 62.300 0.064 0.000 0.921 63 V CB 1.897 33.845 31.823 0.210 0.000 1.009 63 V HN 1.177 nan 8.190 nan 0.000 0.426 64 R N 3.134 123.721 120.500 0.145 0.000 2.538 64 R HA 0.736 5.076 4.340 0.000 0.000 0.292 64 R C -0.944 175.400 176.300 0.073 0.000 1.008 64 R CA -0.552 55.613 56.100 0.108 0.000 0.896 64 R CB 1.767 32.082 30.300 0.025 0.000 1.187 64 R HN 0.969 nan 8.270 nan 0.000 0.440 65 K N 1.155 121.576 120.400 0.034 0.000 2.495 65 K HA 0.495 4.815 4.320 0.000 0.000 0.268 65 K C -1.448 175.102 176.600 -0.083 0.000 1.008 65 K CA -1.076 55.167 56.287 -0.074 0.000 0.882 65 K CB 2.044 34.410 32.500 -0.224 0.000 1.443 65 K HN 0.186 nan 8.250 nan 0.000 0.447 66 V N 1.777 121.636 119.914 -0.093 0.000 2.288 66 V HA 0.193 4.313 4.120 0.000 0.000 0.266 66 V C -0.310 175.713 176.094 -0.118 0.000 1.048 66 V CA -0.606 61.651 62.300 -0.072 0.000 0.842 66 V CB 0.625 32.428 31.823 -0.033 0.000 1.064 66 V HN 0.787 nan 8.190 nan 0.000 0.472 67 S N 5.796 121.397 115.700 -0.164 0.000 2.400 67 S HA 0.408 4.878 4.470 0.000 0.000 0.295 67 S C 0.028 174.538 174.600 -0.150 0.000 1.113 67 S CA -0.163 57.860 58.200 -0.296 0.000 1.064 67 S CB -0.525 62.462 63.200 -0.355 0.000 0.990 67 S HN 0.713 nan 8.310 nan 0.000 0.502 68 Y N 2.463 122.738 120.300 -0.042 0.000 2.987 68 Y HA -0.316 4.234 4.550 0.000 0.000 0.177 68 Y C 1.548 177.435 175.900 -0.022 0.000 1.560 68 Y CA 0.161 58.244 58.100 -0.028 0.000 0.893 68 Y CB -1.737 36.710 38.460 -0.023 0.000 1.372 68 Y HN 1.181 nan 8.280 nan 0.000 0.397 69 G N -0.736 108.137 108.800 0.122 0.000 2.196 69 G HA2 -0.335 3.625 3.960 0.000 0.000 0.268 69 G HA3 -0.335 3.625 3.960 0.000 0.000 0.268 69 G C -0.034 174.893 174.900 0.044 0.000 0.975 69 G CA 0.326 45.466 45.100 0.065 0.000 0.648 69 G HN 0.594 nan 8.290 nan 0.000 0.538 70 V N 0.896 120.837 119.914 0.044 0.000 2.459 70 V HA 0.728 4.848 4.120 0.000 0.000 0.295 70 V C 1.073 177.167 176.094 -0.000 0.000 1.029 70 V CA -0.238 62.075 62.300 0.023 0.000 0.874 70 V CB 1.563 33.404 31.823 0.029 0.000 0.985 70 V HN 0.657 nan 8.190 nan 0.000 0.438 71 G N 3.401 112.201 108.800 -0.000 0.000 2.467 71 G HA2 0.518 4.478 3.960 0.000 0.000 0.257 71 G HA3 0.518 4.478 3.960 0.000 0.000 0.257 71 G C -0.804 174.097 174.900 0.001 0.000 1.227 71 G CA -0.147 44.950 45.100 -0.006 0.000 0.835 71 G HN 0.616 nan 8.290 nan 0.000 0.556 72 V N 1.669 121.593 119.914 0.017 0.000 2.760 72 V HA 0.455 4.575 4.120 0.000 0.000 0.309 72 V C -0.505 175.655 176.094 0.110 0.000 1.077 72 V CA -0.877 61.462 62.300 0.064 0.000 0.910 72 V CB 2.009 33.901 31.823 0.115 0.000 1.008 72 V HN 0.859 nan 8.190 nan 0.000 0.424 73 E N 3.058 123.273 120.200 0.026 0.000 2.238 73 E HA 0.648 4.998 4.350 0.000 0.000 0.267 73 E C -1.001 175.446 176.600 -0.254 0.000 0.887 73 E CA -0.936 55.429 56.400 -0.058 0.000 0.769 73 E CB 3.142 32.798 29.700 -0.073 0.000 1.187 73 E HN 0.440 nan 8.360 nan 0.000 0.416 74 R N 2.098 122.266 120.500 -0.553 0.000 2.599 74 R HA 0.448 4.788 4.340 0.000 0.000 0.295 74 R C -1.042 174.606 176.300 -1.088 0.000 0.963 74 R CA -0.941 54.567 56.100 -0.987 0.000 0.883 74 R CB 1.325 30.608 30.300 -1.695 0.000 1.171 74 R HN 0.417 nan 8.270 nan 0.000 0.450 75 I N 3.920 123.934 120.570 -0.926 0.000 2.331 75 I HA 0.312 4.482 4.170 0.000 0.000 0.292 75 I C -0.842 174.750 176.117 -0.875 0.000 0.998 75 I CA 0.172 61.032 61.300 -0.734 0.000 1.267 75 I CB 0.879 38.641 38.000 -0.397 0.000 1.386 75 I HN 0.434 nan 8.210 nan 0.000 0.476 76 F N 7.413 127.010 119.950 -0.588 0.000 2.493 76 F HA 0.453 4.980 4.527 -0.000 0.000 0.329 76 F C -2.147 173.588 175.800 -0.109 0.000 1.126 76 F CA -2.425 55.294 58.000 -0.468 0.000 0.937 76 F CB 1.763 40.266 39.000 -0.828 0.000 1.146 76 F HN 0.270 nan 8.300 nan 0.000 0.442 77 P HA -0.017 nan 4.420 nan 0.000 0.271 77 P C 0.709 178.210 177.300 0.335 0.000 1.233 77 P CA -0.073 63.160 63.100 0.221 0.000 0.764 77 P CB 0.773 32.577 31.700 0.173 0.000 0.825 78 L N 4.036 125.411 121.223 0.253 0.000 2.265 78 L HA -0.130 4.210 4.340 0.000 0.000 0.215 78 L C 0.279 177.175 176.870 0.043 0.000 1.117 78 L CA 2.045 56.971 54.840 0.144 0.000 0.782 78 L CB -0.854 41.107 42.059 -0.164 0.000 0.914 78 L HN 0.529 nan 8.230 nan 0.000 0.441 79 H N -1.186 118.049 119.070 0.275 0.000 2.505 79 H HA 0.197 4.753 4.556 0.000 0.000 0.260 79 H C 0.113 175.593 175.328 0.252 0.000 1.232 79 H CA -0.324 55.881 56.048 0.262 0.000 0.991 79 H CB 0.476 30.452 29.762 0.357 0.000 1.729 79 H HN 0.033 nan 8.280 nan 0.000 0.561 80 S N 1.800 117.674 115.700 0.291 0.000 2.474 80 S HA 0.088 4.558 4.470 0.000 0.000 0.276 80 S C -1.483 173.189 174.600 0.120 0.000 1.227 80 S CA -1.473 56.858 58.200 0.218 0.000 1.050 80 S CB 0.642 63.987 63.200 0.242 0.000 0.939 80 S HN 0.261 nan 8.310 nan 0.000 0.490 81 P HA -0.040 nan 4.420 nan 0.000 0.231 81 P C 0.527 177.787 177.300 -0.067 0.000 1.154 81 P CA 0.925 64.050 63.100 0.041 0.000 0.762 81 P CB 0.102 31.843 31.700 0.069 0.000 0.790 82 L N -2.307 118.819 121.223 -0.161 0.000 2.590 82 L HA 0.189 4.529 4.340 0.000 0.000 0.227 82 L C 0.969 177.465 176.870 -0.623 0.000 1.099 82 L CA -0.024 54.525 54.840 -0.485 0.000 0.872 82 L CB 0.058 41.638 42.059 -0.799 0.000 1.088 82 L HN -0.080 nan 8.230 nan 0.000 0.479 83 I N 0.644 121.041 120.570 -0.288 0.000 2.396 83 I HA -0.026 4.144 4.170 0.000 0.000 0.289 83 I C 1.185 177.233 176.117 -0.114 0.000 1.056 83 I CA -0.015 61.183 61.300 -0.170 0.000 1.365 83 I CB 1.540 39.518 38.000 -0.036 0.000 1.407 83 I HN 0.087 nan 8.210 nan 0.000 0.509 84 Q N 6.778 126.513 119.800 -0.108 0.000 2.020 84 Q HA -0.055 4.285 4.340 0.000 0.000 0.198 84 Q C -0.628 175.348 176.000 -0.041 0.000 0.974 84 Q CA 1.685 57.448 55.803 -0.067 0.000 0.829 84 Q CB 0.348 29.054 28.738 -0.054 0.000 0.894 84 Q HN 0.702 nan 8.270 nan 0.000 0.433 85 K N -0.457 119.919 120.400 -0.040 0.000 2.610 85 K HA 0.312 4.632 4.320 0.000 0.000 0.267 85 K C -1.494 175.077 176.600 -0.048 0.000 0.943 85 K CA -0.380 55.888 56.287 -0.032 0.000 0.862 85 K CB 0.807 33.293 32.500 -0.024 0.000 1.376 85 K HN 0.189 nan 8.250 nan 0.000 0.412 86 I N 1.036 121.568 120.570 -0.064 0.000 2.359 86 I HA 0.372 4.542 4.170 0.000 0.000 0.284 86 I C -1.302 174.754 176.117 -0.101 0.000 1.018 86 I CA -0.482 60.752 61.300 -0.110 0.000 1.173 86 I CB 0.781 38.660 38.000 -0.201 0.000 1.326 86 I HN 0.548 nan 8.210 nan 0.000 0.462 87 D N 8.109 128.466 120.400 -0.071 0.000 2.325 87 D HA 0.237 4.877 4.640 0.000 0.000 0.251 87 D C 0.348 176.611 176.300 -0.062 0.000 1.196 87 D CA -0.037 53.933 54.000 -0.049 0.000 0.866 87 D CB 1.511 42.295 40.800 -0.027 0.000 1.101 87 D HN 0.637 nan 8.370 nan 0.000 0.476 88 I N 1.995 122.533 120.570 -0.055 0.000 3.060 88 I HA 0.175 4.345 4.170 0.000 0.000 0.285 88 I C 0.503 176.612 176.117 -0.014 0.000 1.190 88 I CA 0.237 61.515 61.300 -0.037 0.000 1.363 88 I CB 1.103 39.101 38.000 -0.003 0.000 1.396 88 I HN 0.180 nan 8.210 nan 0.000 0.607 89 V N 3.503 123.417 119.914 -0.000 0.000 4.500 89 V HA 0.413 4.534 4.120 0.000 0.000 0.499 89 V C -0.885 175.216 176.094 0.012 0.000 1.864 89 V CA 0.585 62.888 62.300 0.003 0.000 2.141 89 V CB -0.792 31.030 31.823 -0.002 0.000 1.043 89 V HN 1.061 nan 8.190 nan 0.000 0.481 90 Q N 1.391 121.204 119.800 0.021 0.000 3.195 90 Q HA 0.272 4.612 4.340 0.000 0.000 0.175 90 Q C -1.859 174.163 176.000 0.038 0.000 1.010 90 Q CA -0.067 55.752 55.803 0.026 0.000 1.149 90 Q CB 0.743 29.495 28.738 0.022 0.000 2.015 90 Q HN 0.451 nan 8.270 nan 0.000 0.571 91 R N 1.665 122.187 120.500 0.036 0.000 2.393 91 R HA 0.891 5.231 4.340 0.000 0.000 0.310 91 R C -0.006 176.317 176.300 0.038 0.000 0.968 91 R CA -0.189 55.936 56.100 0.042 0.000 0.867 91 R CB 1.859 32.182 30.300 0.038 0.000 1.124 91 R HN 0.700 nan 8.270 nan 0.000 0.450 92 G N 1.503 110.329 108.800 0.043 0.000 2.542 92 G HA2 0.305 4.265 3.960 0.000 0.000 0.311 92 G HA3 0.305 4.265 3.960 0.000 0.000 0.311 92 G C -0.735 174.189 174.900 0.041 0.000 1.298 92 G CA -0.756 44.368 45.100 0.041 0.000 0.973 92 G HN 0.305 nan 8.290 nan 0.000 0.487 93 R N 1.830 122.354 120.500 0.040 0.000 2.540 93 R HA 0.360 4.700 4.340 0.000 0.000 0.317 93 R C 1.265 177.598 176.300 0.056 0.000 1.233 93 R CA 0.733 56.858 56.100 0.041 0.000 1.003 93 R CB -0.156 30.167 30.300 0.038 0.000 1.034 93 R HN 0.547 nan 8.270 nan 0.000 0.483 94 A N 3.786 126.638 122.820 0.053 0.000 1.832 94 A HA -0.017 4.303 4.320 0.000 0.000 0.214 94 A C 1.293 178.929 177.584 0.087 0.000 1.204 94 A CA 1.280 53.358 52.037 0.069 0.000 0.606 94 A CB -0.185 18.843 19.000 0.046 0.000 0.849 94 A HN 0.801 nan 8.150 nan 0.000 0.445 95 R N -2.179 118.356 120.500 0.057 0.000 3.804 95 R HA -0.151 4.189 4.340 0.000 0.000 0.459 95 R C 0.035 176.365 176.300 0.049 0.000 1.009 95 R CA 1.557 57.685 56.100 0.046 0.000 1.210 95 R CB -1.752 28.574 30.300 0.042 0.000 1.860 95 R HN 0.907 nan 8.270 nan 0.000 0.526 96 R N -1.867 118.670 120.500 0.062 0.000 4.167 96 R HA 0.437 4.777 4.340 0.000 0.000 0.253 96 R C 0.395 176.724 176.300 0.050 0.000 1.057 96 R CA 0.174 56.313 56.100 0.064 0.000 1.305 96 R CB 0.089 30.450 30.300 0.102 0.000 1.245 96 R HN 0.078 nan 8.270 nan 0.000 0.550 97 A N 3.843 126.677 122.820 0.024 0.000 1.862 97 A HA -0.092 4.228 4.320 0.000 0.000 0.214 97 A C 0.179 177.737 177.584 -0.043 0.000 1.228 97 A CA 1.295 53.329 52.037 -0.005 0.000 0.665 97 A CB -0.410 18.589 19.000 -0.001 0.000 0.845 97 A HN 0.583 nan 8.150 nan 0.000 0.459 98 K N 0.247 120.617 120.400 -0.050 0.000 2.349 98 K HA 0.412 4.732 4.320 0.000 0.000 0.288 98 K C -0.814 175.666 176.600 -0.200 0.000 1.058 98 K CA 0.123 56.283 56.287 -0.211 0.000 0.953 98 K CB 0.738 33.179 32.500 -0.098 0.000 0.997 98 K HN 0.406 nan 8.250 nan 0.000 0.477 99 L N 1.237 122.239 121.223 -0.368 0.000 2.839 99 L HA 0.343 4.683 4.340 0.000 0.000 0.259 99 L C -0.505 176.150 176.870 -0.358 0.000 1.369 99 L CA -0.383 54.344 54.840 -0.188 0.000 0.845 99 L CB -0.661 41.328 42.059 -0.117 0.000 1.181 99 L HN 0.467 nan 8.230 nan 0.000 0.529 100 Y N -0.446 119.826 120.300 -0.047 0.000 2.574 100 Y HA -0.087 4.463 4.550 0.000 0.000 0.294 100 Y C 2.164 178.012 175.900 -0.087 0.000 1.142 100 Y CA 0.827 58.882 58.100 -0.075 0.000 1.314 100 Y CB -1.081 37.371 38.460 -0.012 0.000 0.991 100 Y HN 0.527 nan 8.280 nan 0.000 0.555 101 F N 1.202 121.254 119.950 0.170 0.000 2.236 101 F HA -0.251 4.276 4.527 0.000 0.000 0.302 101 F C 1.857 177.701 175.800 0.073 0.000 1.073 101 F CA 0.997 59.062 58.000 0.107 0.000 1.336 101 F CB -1.132 37.913 39.000 0.075 0.000 1.040 101 F HN 0.128 nan 8.300 nan 0.000 0.507 102 I N -0.039 120.084 120.570 -0.745 0.000 2.850 102 I HA -0.097 4.073 4.170 0.000 0.000 0.266 102 I C 2.224 178.266 176.117 -0.125 0.000 1.257 102 I CA 0.977 61.981 61.300 -0.493 0.000 1.465 102 I CB -0.746 36.901 38.000 -0.588 0.000 1.091 102 I HN 0.072 nan 8.210 nan 0.000 0.467 103 R N 1.432 121.902 120.500 -0.050 0.000 2.091 103 R HA -0.086 4.254 4.340 0.000 0.000 0.238 103 R C 1.235 177.552 176.300 0.029 0.000 1.136 103 R CA 1.682 57.785 56.100 0.006 0.000 0.959 103 R CB -0.541 29.784 30.300 0.040 0.000 0.856 103 R HN 0.566 nan 8.270 nan 0.000 0.437 104 N N 0.028 118.765 118.700 0.063 0.000 2.336 104 N HA 0.004 4.744 4.740 0.000 0.000 0.189 104 N C 1.483 177.036 175.510 0.072 0.000 1.113 104 N CA 0.387 53.476 53.050 0.065 0.000 0.858 104 N CB 0.430 38.962 38.487 0.075 0.000 0.970 104 N HN 0.229 nan 8.380 nan 0.000 0.471 105 L N 0.881 122.154 121.223 0.084 0.000 2.286 105 L HA 0.053 4.393 4.340 0.000 0.000 0.203 105 L C 0.253 177.152 176.870 0.049 0.000 1.068 105 L CA 0.102 54.993 54.840 0.085 0.000 0.811 105 L CB -0.269 41.875 42.059 0.142 0.000 0.989 105 L HN 0.059 nan 8.230 nan 0.000 0.467 106 S N 1.948 117.664 115.700 0.027 0.000 4.268 106 S HA -0.160 4.310 4.470 0.000 0.000 0.291 106 S C -0.362 174.248 174.600 0.017 0.000 0.440 106 S CA 0.871 59.078 58.200 0.011 0.000 1.363 106 S CB -1.046 62.156 63.200 0.004 0.000 1.853 106 S HN 0.719 nan 8.310 nan 0.000 0.331 107 D N 2.707 123.118 120.400 0.019 0.000 5.170 107 D HA 0.064 4.704 4.640 0.000 0.000 0.364 107 D C 0.775 177.088 176.300 0.021 0.000 1.827 107 D CA -0.102 53.910 54.000 0.019 0.000 1.026 107 D CB -0.648 40.166 40.800 0.024 0.000 1.526 107 D HN 0.512 nan 8.370 nan 0.000 0.689 108 R N 0.508 121.022 120.500 0.024 0.000 2.161 108 R HA 0.259 4.599 4.340 0.000 0.000 0.213 108 R C 1.421 177.741 176.300 0.034 0.000 1.055 108 R CA 1.020 57.135 56.100 0.025 0.000 0.996 108 R CB -0.320 29.992 30.300 0.021 0.000 0.901 108 R HN 0.378 nan 8.270 nan 0.000 0.456 109 E N 1.194 121.419 120.200 0.041 0.000 2.153 109 E HA -0.120 4.230 4.350 0.000 0.000 0.194 109 E C 1.884 178.530 176.600 0.076 0.000 0.988 109 E CA 1.013 57.447 56.400 0.055 0.000 0.811 109 E CB -0.014 29.722 29.700 0.060 0.000 0.746 109 E HN 0.335 nan 8.360 nan 0.000 0.466 110 I N 0.997 121.609 120.570 0.069 0.000 2.087 110 I HA -0.346 3.824 4.170 0.000 0.000 0.240 110 I C 2.423 178.576 176.117 0.061 0.000 1.054 110 I CA 1.635 62.975 61.300 0.067 0.000 1.311 110 I CB -0.925 37.090 38.000 0.025 0.000 1.024 110 I HN 0.150 nan 8.210 nan 0.000 0.402 111 R N 0.668 121.193 120.500 0.042 0.000 2.091 111 R HA -0.215 4.125 4.340 0.000 0.000 0.238 111 R C 2.346 178.671 176.300 0.042 0.000 1.136 111 R CA 2.061 58.183 56.100 0.036 0.000 0.959 111 R CB -0.336 29.979 30.300 0.026 0.000 0.856 111 R HN 0.477 nan 8.270 nan 0.000 0.437 112 R N 0.312 120.838 120.500 0.044 0.000 2.235 112 R HA -0.051 4.289 4.340 0.000 0.000 0.213 112 R C 1.671 178.003 176.300 0.053 0.000 1.059 112 R CA 1.437 57.562 56.100 0.042 0.000 0.997 112 R CB -0.061 30.261 30.300 0.035 0.000 0.884 112 R HN 0.000 nan 8.270 nan 0.000 0.462 113 K N 0.021 120.468 120.400 0.078 0.000 2.276 113 K HA 0.289 4.609 4.320 0.000 0.000 0.198 113 K C 0.255 176.923 176.600 0.113 0.000 1.052 113 K CA 0.346 56.699 56.287 0.110 0.000 0.984 113 K CB 0.545 33.161 32.500 0.193 0.000 0.836 113 K HN 0.118 nan 8.250 nan 0.000 0.490 114 L N 3.550 124.828 121.223 0.091 0.000 2.828 114 L HA 0.272 4.612 4.340 0.000 0.000 0.233 114 L C -0.321 176.579 176.870 0.050 0.000 1.250 114 L CA -0.634 54.249 54.840 0.072 0.000 1.125 114 L CB 0.138 42.230 42.059 0.056 0.000 1.432 114 L HN 0.171 nan 8.230 nan 0.000 0.444 115 R N 0.753 121.281 120.500 0.046 0.000 3.016 115 R HA 0.185 4.525 4.340 0.000 0.000 0.285 115 R C 0.292 176.612 176.300 0.033 0.000 1.041 115 R CA -0.107 56.014 56.100 0.035 0.000 1.196 115 R CB 0.115 30.433 30.300 0.031 0.000 1.160 115 R HN 0.285 nan 8.270 nan 0.000 0.530 116 A N 0.995 123.831 122.820 0.027 0.000 2.289 116 A HA 0.053 4.373 4.320 0.000 0.000 0.298 116 A C -0.054 177.545 177.584 0.025 0.000 1.208 116 A CA -0.572 51.480 52.037 0.025 0.000 0.845 116 A CB 0.383 19.396 19.000 0.021 0.000 1.125 116 A HN 0.612 nan 8.150 nan 0.000 0.517 117 D N 2.605 123.021 120.400 0.027 0.000 2.482 117 D HA 0.023 4.663 4.640 0.000 0.000 0.244 117 D C 1.377 177.689 176.300 0.021 0.000 1.242 117 D CA 0.266 54.280 54.000 0.024 0.000 1.097 117 D CB -0.058 40.758 40.800 0.027 0.000 1.109 117 D HN 0.593 nan 8.370 nan 0.000 0.510 118 R N 2.158 122.669 120.500 0.018 0.000 2.091 118 R HA -0.176 4.164 4.340 0.000 0.000 0.238 118 R C 2.110 178.419 176.300 0.014 0.000 1.136 118 R CA 1.147 57.256 56.100 0.015 0.000 0.959 118 R CB 0.001 30.309 30.300 0.013 0.000 0.856 118 R HN 0.365 nan 8.270 nan 0.000 0.437 119 K N 1.162 121.570 120.400 0.014 0.000 1.988 119 K HA -0.237 4.083 4.320 0.000 0.000 0.221 119 K C 1.985 178.593 176.600 0.013 0.000 1.053 119 K CA 1.839 58.133 56.287 0.012 0.000 0.959 119 K CB -0.122 32.385 32.500 0.011 0.000 0.728 119 K HN 0.125 nan 8.250 nan 0.000 0.447 120 R N 0.242 120.752 120.500 0.016 0.000 2.189 120 R HA 0.016 4.356 4.340 0.000 0.000 0.218 120 R C 2.353 178.664 176.300 0.018 0.000 1.074 120 R CA 0.759 56.870 56.100 0.017 0.000 0.991 120 R CB -0.098 30.214 30.300 0.021 0.000 0.883 120 R HN 0.363 nan 8.270 nan 0.000 0.457 121 I N 1.167 121.748 120.570 0.018 0.000 2.133 121 I HA -0.261 3.909 4.170 0.000 0.000 0.238 121 I C 1.448 177.573 176.117 0.014 0.000 1.074 121 I CA 1.452 62.762 61.300 0.017 0.000 1.342 121 I CB -0.832 37.178 38.000 0.016 0.000 1.053 121 I HN 0.114 nan 8.210 nan 0.000 0.404 122 D N 1.454 121.862 120.400 0.012 0.000 2.172 122 D HA -0.202 4.438 4.640 0.000 0.000 0.196 122 D C 2.138 178.444 176.300 0.010 0.000 0.999 122 D CA 1.269 55.275 54.000 0.010 0.000 0.856 122 D CB -0.272 40.533 40.800 0.009 0.000 0.934 122 D HN 0.377 nan 8.370 nan 0.000 0.453 123 K N 0.414 120.821 120.400 0.011 0.000 2.026 123 K HA -0.124 4.196 4.320 0.000 0.000 0.208 123 K C 1.599 178.206 176.600 0.011 0.000 1.048 123 K CA 1.072 57.365 56.287 0.010 0.000 0.929 123 K CB -0.083 32.424 32.500 0.011 0.000 0.713 123 K HN 0.206 nan 8.250 nan 0.000 0.439 124 D N 0.622 121.030 120.400 0.013 0.000 2.087 124 D HA -0.097 4.543 4.640 0.000 0.000 0.201 124 D C 1.945 178.251 176.300 0.011 0.000 0.980 124 D CA 0.885 54.893 54.000 0.014 0.000 0.849 124 D CB -0.252 40.559 40.800 0.017 0.000 1.001 124 D HN 0.042 nan 8.370 nan 0.000 0.452 125 R N 1.372 121.879 120.500 0.010 0.000 2.170 125 R HA -0.072 4.268 4.340 0.000 0.000 0.242 125 R C 1.816 178.120 176.300 0.007 0.000 1.145 125 R CA 0.809 56.914 56.100 0.008 0.000 0.984 125 R CB -1.055 29.250 30.300 0.008 0.000 0.869 125 R HN 0.180 nan 8.270 nan 0.000 0.455 126 A N 1.591 124.415 122.820 0.008 0.000 2.385 126 A HA 0.171 4.491 4.320 0.000 0.000 0.197 126 A C 2.153 179.740 177.584 0.006 0.000 1.531 126 A CA 1.071 53.111 52.037 0.006 0.000 0.620 126 A CB -1.214 17.790 19.000 0.006 0.000 1.090 126 A HN 0.278 nan 8.150 nan 0.000 0.497 127 A N -0.910 121.914 122.820 0.006 0.000 2.298 127 A HA -0.155 4.165 4.320 0.000 0.000 0.215 127 A C 1.727 179.315 177.584 0.006 0.000 1.193 127 A CA 1.867 53.907 52.037 0.006 0.000 0.697 127 A CB -0.639 18.365 19.000 0.006 0.000 0.774 127 A HN 0.707 nan 8.150 nan 0.000 0.492 128 E N -0.815 119.388 120.200 0.007 0.000 2.057 128 E HA 0.001 4.351 4.350 0.000 0.000 0.191 128 E C 2.075 178.678 176.600 0.005 0.000 0.959 128 E CA 0.136 56.539 56.400 0.006 0.000 0.828 128 E CB -0.023 29.682 29.700 0.007 0.000 0.800 128 E HN 0.566 nan 8.360 nan 0.000 0.460 129 R N 0.515 121.018 120.500 0.005 0.000 2.237 129 R HA -0.002 4.338 4.340 0.000 0.000 0.219 129 R C 1.909 178.210 176.300 0.003 0.000 1.080 129 R CA 0.768 56.870 56.100 0.004 0.000 0.995 129 R CB -0.021 30.281 30.300 0.004 0.000 0.875 129 R HN 0.065 nan 8.270 nan 0.000 0.462 130 A N 0.656 123.478 122.820 0.004 0.000 2.081 130 A HA 0.187 4.507 4.320 0.000 0.000 0.214 130 A C 1.996 179.581 177.584 0.003 0.000 1.158 130 A CA 0.895 52.934 52.037 0.003 0.000 0.724 130 A CB 0.119 19.121 19.000 0.004 0.000 0.826 130 A HN 0.295 nan 8.150 nan 0.000 0.463 131 A N -0.558 122.264 122.820 0.003 0.000 2.308 131 A HA 0.206 4.526 4.320 0.000 0.000 0.217 131 A C 1.780 179.365 177.584 0.002 0.000 1.216 131 A CA 0.470 52.509 52.037 0.002 0.000 0.864 131 A CB -0.151 18.850 19.000 0.003 0.000 0.902 131 A HN 0.397 nan 8.150 nan 0.000 0.499 132 K N 0.376 120.777 120.400 0.002 0.000 2.057 132 K HA -0.165 4.155 4.320 0.000 0.000 0.207 132 K C 1.523 178.123 176.600 0.001 0.000 1.049 132 K CA 1.742 58.030 56.287 0.001 0.000 0.931 132 K CB -0.080 32.421 32.500 0.002 0.000 0.714 132 K HN 0.632 nan 8.250 nan 0.000 0.440 133 E N 0.458 120.659 120.200 0.001 0.000 2.152 133 E HA -0.119 4.231 4.350 0.000 0.000 0.192 133 E C 1.683 178.283 176.600 0.000 0.000 0.983 133 E CA 0.557 56.957 56.400 0.001 0.000 0.818 133 E CB 0.152 29.852 29.700 0.001 0.000 0.758 133 E HN 0.235 nan 8.360 nan 0.000 0.467 134 E N 0.594 120.794 120.200 0.000 0.000 2.268 134 E HA -0.095 4.255 4.350 0.000 0.000 0.195 134 E C 2.151 178.751 176.600 -0.000 0.000 0.995 134 E CA 0.509 56.909 56.400 0.000 0.000 0.836 134 E CB 0.057 29.757 29.700 0.000 0.000 0.763 134 E HN 0.157 nan 8.360 nan 0.000 0.491 135 V N 1.501 121.414 119.914 -0.000 0.000 2.346 135 V HA -0.220 3.900 4.120 0.000 0.000 0.244 135 V C 2.234 178.328 176.094 -0.001 0.000 1.037 135 V CA 1.309 63.608 62.300 -0.001 0.000 1.029 135 V CB -0.442 31.381 31.823 -0.001 0.000 0.663 135 V HN 0.195 nan 8.190 nan 0.000 0.454 136 Q N 0.311 120.111 119.800 -0.001 0.000 1.715 136 Q HA -0.184 4.156 4.340 0.000 0.000 0.372 136 Q C 1.022 177.021 176.000 -0.001 0.000 0.998 136 Q CA 1.250 57.053 55.803 -0.001 0.000 0.894 136 Q CB -0.339 28.399 28.738 -0.001 0.000 0.947 136 Q HN 0.372 nan 8.270 nan 0.000 0.407 137 K N 0.000 120.399 120.400 -0.001 0.000 2.780 137 K HA 0.000 4.320 4.320 0.000 0.000 0.191 137 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 137 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543