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 1vsp_1_N 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 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 N N 1.566 120.261 118.700 -0.009 0.000 3.070 2 N HA -0.245 4.495 4.740 -0.000 0.000 0.180 2 N C 0.275 175.780 175.510 -0.009 0.000 0.295 2 N CA 2.860 55.905 53.050 -0.009 0.000 1.944 2 N CB -0.478 38.003 38.487 -0.011 0.000 1.313 2 N HN 0.547 nan 8.380 nan 0.000 0.398 3 R N -0.462 120.030 120.500 -0.013 0.000 2.521 3 R HA 0.281 4.621 4.340 -0.000 0.000 0.436 3 R C 1.321 177.610 176.300 -0.019 0.000 0.917 3 R CA 0.411 56.503 56.100 -0.013 0.000 1.080 3 R CB -0.017 30.276 30.300 -0.013 0.000 1.530 3 R HN 0.441 nan 8.270 nan 0.000 0.596 4 G N 1.620 110.408 108.800 -0.020 0.000 2.759 4 G HA2 -0.445 3.515 3.960 -0.000 0.000 0.224 4 G HA3 -0.445 3.515 3.960 -0.000 0.000 0.224 4 G C 1.400 176.282 174.900 -0.029 0.000 1.173 4 G CA 1.696 46.781 45.100 -0.025 0.000 0.770 4 G HN 0.450 nan 8.290 nan 0.000 0.626 5 A N 0.515 123.324 122.820 -0.017 0.000 1.836 5 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 5 A C 2.481 180.055 177.584 -0.016 0.000 1.214 5 A CA 1.829 53.860 52.037 -0.011 0.000 0.636 5 A CB -1.002 17.998 19.000 0.000 0.000 0.847 5 A HN 0.540 nan 8.150 nan 0.000 0.451 6 L N -0.481 120.736 121.223 -0.009 0.000 2.123 6 L HA -0.285 4.055 4.340 -0.000 0.000 0.217 6 L C 2.386 179.241 176.870 -0.026 0.000 1.081 6 L CA 1.550 56.386 54.840 -0.006 0.000 0.772 6 L CB -0.401 41.656 42.059 -0.004 0.000 0.890 6 L HN 0.457 nan 8.230 nan 0.000 0.437 7 I N 0.122 120.665 120.570 -0.045 0.000 2.087 7 I HA -0.395 3.775 4.170 -0.000 0.000 0.240 7 I C 2.399 178.429 176.117 -0.144 0.000 1.054 7 I CA 1.836 63.088 61.300 -0.079 0.000 1.311 7 I CB -1.354 36.598 38.000 -0.079 0.000 1.024 7 I HN 0.387 nan 8.210 nan 0.000 0.402 8 K N 0.721 121.028 120.400 -0.154 0.000 2.585 8 K HA -0.142 4.178 4.320 -0.000 0.000 0.194 8 K C 1.917 178.413 176.600 -0.174 0.000 1.037 8 K CA 0.711 56.843 56.287 -0.258 0.000 0.964 8 K CB -0.013 32.415 32.500 -0.121 0.000 0.787 8 K HN 0.343 nan 8.250 nan 0.000 0.488 9 L N -0.695 120.504 121.223 -0.040 0.000 2.701 9 L HA 0.066 4.406 4.340 -0.000 0.000 0.238 9 L C 1.328 178.255 176.870 0.094 0.000 1.106 9 L CA -0.025 54.873 54.840 0.098 0.000 0.898 9 L CB 0.543 42.646 42.059 0.073 0.000 1.188 9 L HN -0.107 nan 8.230 nan 0.000 0.508 10 V N 0.080 119.995 119.914 0.001 0.000 2.407 10 V HA -0.144 3.976 4.120 -0.000 0.000 0.245 10 V C 2.038 178.167 176.094 0.058 0.000 1.041 10 V CA 1.499 63.810 62.300 0.018 0.000 1.040 10 V CB -0.297 31.514 31.823 -0.020 0.000 0.671 10 V HN 0.386 nan 8.190 nan 0.000 0.455 11 E N 0.203 120.385 120.200 -0.030 0.000 2.472 11 E HA -0.104 4.246 4.350 -0.000 0.000 0.200 11 E C 1.979 178.924 176.600 0.574 0.000 1.046 11 E CA 0.693 57.154 56.400 0.101 0.000 0.871 11 E CB -0.492 29.080 29.700 -0.214 0.000 0.806 11 E HN 0.412 nan 8.360 nan 0.000 0.533 12 S N 0.459 116.523 115.700 0.607 0.000 2.672 12 S HA -0.120 4.350 4.470 -0.000 0.000 0.250 12 S C 1.226 175.948 174.600 0.203 0.000 0.975 12 S CA 0.303 58.776 58.200 0.455 0.000 0.971 12 S CB -0.220 63.166 63.200 0.309 0.000 0.765 12 S HN 0.126 nan 8.310 nan 0.000 0.543 13 R N -0.215 120.437 120.500 0.253 0.000 2.193 13 R HA 0.080 4.420 4.340 -0.000 0.000 0.213 13 R C 0.016 176.359 176.300 0.072 0.000 1.055 13 R CA 0.736 56.926 56.100 0.150 0.000 0.995 13 R CB -0.552 29.876 30.300 0.213 0.000 0.893 13 R HN 0.505 nan 8.270 nan 0.000 0.459 14 Y N 0.600 120.936 120.300 0.061 0.000 2.764 14 Y HA 0.270 4.820 4.550 -0.000 0.000 0.350 14 Y C -0.185 175.645 175.900 -0.118 0.000 0.982 14 Y CA -0.974 57.127 58.100 0.002 0.000 1.431 14 Y CB 0.711 39.208 38.460 0.060 0.000 1.326 14 Y HN -0.277 nan 8.280 nan 0.000 0.550 15 V N -2.518 117.305 119.914 -0.151 0.000 3.000 15 V HA 0.630 4.750 4.120 -0.000 0.000 0.300 15 V C -0.553 175.257 176.094 -0.474 0.000 1.251 15 V CA -1.592 60.485 62.300 -0.371 0.000 0.972 15 V CB 1.980 33.493 31.823 -0.517 0.000 1.065 15 V HN 0.188 nan 8.190 nan 0.000 0.431 16 R N 1.132 121.125 120.500 -0.845 0.000 2.751 16 R HA 0.857 5.197 4.340 -0.000 0.000 0.217 16 R C 0.545 176.456 176.300 -0.647 0.000 1.436 16 R CA 0.132 55.846 56.100 -0.643 0.000 1.006 16 R CB 0.842 30.931 30.300 -0.352 0.000 2.065 16 R HN 0.933 nan 8.270 nan 0.000 0.525 17 T N -2.156 112.375 114.554 -0.037 0.000 3.324 17 T HA -0.029 4.321 4.350 -0.000 0.000 0.127 17 T C 0.723 175.572 174.700 0.248 0.000 0.836 17 T CA 0.409 62.681 62.100 0.287 0.000 0.774 17 T CB -0.635 68.286 68.868 0.087 0.000 1.366 17 T HN 0.652 nan 8.240 nan 0.000 0.277 18 D N 0.929 121.391 120.400 0.104 0.000 2.608 18 D HA -0.235 4.405 4.640 -0.000 0.000 0.573 18 D C 0.354 176.694 176.300 0.067 0.000 0.844 18 D CA 2.184 56.224 54.000 0.067 0.000 1.621 18 D CB -1.249 39.580 40.800 0.047 0.000 0.264 18 D HN 0.660 nan 8.370 nan 0.000 0.455 19 L N 1.534 122.801 121.223 0.074 0.000 3.176 19 L HA -0.125 4.215 4.340 -0.000 0.000 0.334 19 L C -1.830 175.058 176.870 0.030 0.000 1.074 19 L CA -0.361 54.501 54.840 0.035 0.000 0.865 19 L CB -1.052 41.010 42.059 0.005 0.000 1.320 19 L HN 0.199 nan 8.230 nan 0.000 0.553 20 P HA -0.118 nan 4.420 nan 0.000 0.249 20 P C 0.165 177.595 177.300 0.217 0.000 1.140 20 P CA 0.666 63.831 63.100 0.108 0.000 0.803 20 P CB 0.245 31.999 31.700 0.090 0.000 0.745 21 E N 4.312 124.595 120.200 0.139 0.000 2.385 21 E HA 0.585 4.935 4.350 -0.000 0.000 0.254 21 E C 0.099 176.815 176.600 0.193 0.000 1.228 21 E CA -0.430 55.977 56.400 0.012 0.000 0.956 21 E CB 0.797 30.455 29.700 -0.071 0.000 1.116 21 E HN 0.393 nan 8.360 nan 0.000 0.507 22 F N -2.569 117.386 119.950 0.008 0.000 4.433 22 F HA 0.418 4.945 4.527 0.000 0.000 0.307 22 F C -1.716 174.083 175.800 -0.001 0.000 0.850 22 F CA -1.319 56.683 58.000 0.003 0.000 0.773 22 F CB 0.601 39.602 39.000 0.003 0.000 1.912 22 F HN 0.635 nan 8.300 nan 0.000 0.446 23 R N -0.510 120.240 120.500 0.418 0.000 2.563 23 R HA 0.484 4.824 4.340 -0.000 0.000 0.262 23 R C -3.460 173.054 176.300 0.357 0.000 1.128 23 R CA -1.782 54.458 56.100 0.235 0.000 0.969 23 R CB 1.185 31.547 30.300 0.103 0.000 1.251 23 R HN 0.239 nan 8.270 nan 0.000 0.442 24 P HA -0.028 nan 4.420 nan 0.000 0.245 24 P C -0.413 176.951 177.300 0.107 0.000 1.123 24 P CA 1.119 64.336 63.100 0.194 0.000 0.853 24 P CB 0.215 31.987 31.700 0.121 0.000 0.786 25 G N 2.544 111.379 108.800 0.058 0.000 2.731 25 G HA2 0.417 4.377 3.960 -0.000 0.000 0.309 25 G HA3 0.417 4.377 3.960 -0.000 0.000 0.309 25 G C -1.474 173.396 174.900 -0.049 0.000 1.273 25 G CA -0.760 44.344 45.100 0.007 0.000 0.798 25 G HN 0.441 nan 8.290 nan 0.000 0.509 26 D N 0.261 120.623 120.400 -0.064 0.000 2.434 26 D HA 0.416 5.056 4.640 -0.000 0.000 0.252 26 D C 0.338 176.542 176.300 -0.160 0.000 1.185 26 D CA 0.370 54.312 54.000 -0.096 0.000 0.886 26 D CB 0.663 41.415 40.800 -0.081 0.000 1.148 26 D HN 0.530 nan 8.370 nan 0.000 0.483 27 T N -0.811 113.634 114.554 -0.182 0.000 2.883 27 T HA 0.721 5.071 4.350 -0.000 0.000 0.301 27 T C -0.554 174.018 174.700 -0.214 0.000 1.158 27 T CA -1.014 60.930 62.100 -0.260 0.000 1.007 27 T CB 1.838 70.483 68.868 -0.373 0.000 1.186 27 T HN 0.559 nan 8.240 nan 0.000 0.499 28 V N 0.893 120.675 119.914 -0.220 0.000 2.700 28 V HA 0.699 4.819 4.120 -0.000 0.000 0.246 28 V C -1.488 174.517 176.094 -0.149 0.000 1.817 28 V CA -0.747 61.447 62.300 -0.178 0.000 0.832 28 V CB 2.003 33.729 31.823 -0.162 0.000 1.340 28 V HN 1.368 nan 8.190 nan 0.000 0.479 29 R N 3.749 124.174 120.500 -0.126 0.000 5.084 29 R HA 0.487 4.827 4.340 -0.000 0.000 0.244 29 R C -0.865 175.396 176.300 -0.065 0.000 0.947 29 R CA 0.264 56.312 56.100 -0.087 0.000 1.334 29 R CB 0.818 31.066 30.300 -0.086 0.000 1.209 29 R HN 2.232 nan 8.270 nan 0.000 0.675 30 V N 1.582 121.476 119.914 -0.034 0.000 4.178 30 V HA -0.165 3.955 4.120 -0.000 0.000 0.505 30 V C 0.268 176.368 176.094 0.010 0.000 0.684 30 V CA 1.340 63.637 62.300 -0.006 0.000 1.964 30 V CB -1.375 30.446 31.823 -0.004 0.000 2.333 30 V HN 1.034 nan 8.190 nan 0.000 0.509 31 S N 3.589 119.328 115.700 0.065 0.000 3.464 31 S HA 0.709 5.179 4.470 -0.000 0.000 0.176 31 S C 0.702 175.458 174.600 0.260 0.000 0.824 31 S CA 0.903 59.192 58.200 0.148 0.000 1.290 31 S CB 0.701 64.045 63.200 0.239 0.000 0.644 31 S HN 2.260 nan 8.310 nan 0.000 0.659 32 Y N -0.943 119.369 120.300 0.019 0.000 2.592 32 Y HA 0.478 5.028 4.550 -0.000 0.000 0.309 32 Y C -0.367 175.544 175.900 0.018 0.000 0.928 32 Y CA -0.267 57.843 58.100 0.016 0.000 0.941 32 Y CB -0.974 37.497 38.460 0.018 0.000 1.422 32 Y HN 0.454 nan 8.280 nan 0.000 0.579 33 K N 1.421 121.542 120.400 -0.465 0.000 5.672 33 K HA -0.039 4.281 4.320 -0.000 0.000 0.615 33 K C -0.813 175.482 176.600 -0.508 0.000 2.359 33 K CA 1.276 57.274 56.287 -0.481 0.000 1.747 33 K CB 0.061 32.464 32.500 -0.161 0.000 1.844 33 K HN 0.358 nan 8.250 nan 0.000 0.274 34 V N 4.475 124.124 119.914 -0.441 0.000 2.483 34 V HA 0.520 4.640 4.120 -0.000 0.000 0.297 34 V C -1.108 174.898 176.094 -0.147 0.000 1.027 34 V CA -0.562 61.573 62.300 -0.274 0.000 0.855 34 V CB 1.333 32.995 31.823 -0.268 0.000 0.995 34 V HN 0.660 nan 8.190 nan 0.000 0.424 35 K N 5.479 125.818 120.400 -0.101 0.000 2.397 35 K HA 0.430 4.750 4.320 -0.000 0.000 0.253 35 K C -0.248 176.326 176.600 -0.044 0.000 0.932 35 K CA -0.478 55.771 56.287 -0.063 0.000 0.795 35 K CB 1.872 34.340 32.500 -0.053 0.000 1.159 35 K HN 0.946 nan 8.250 nan 0.000 0.424 36 E N 1.868 122.048 120.200 -0.033 0.000 3.695 36 E HA -0.161 4.189 4.350 -0.000 0.000 0.267 36 E C 0.600 177.187 176.600 -0.020 0.000 0.810 36 E CA 1.092 57.478 56.400 -0.023 0.000 0.975 36 E CB -0.902 28.787 29.700 -0.017 0.000 0.880 36 E HN 0.973 nan 8.360 nan 0.000 0.570 37 G N 4.107 112.897 108.800 -0.017 0.000 4.165 37 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.211 37 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.211 37 G C -0.001 174.890 174.900 -0.015 0.000 1.469 37 G CA 0.183 45.275 45.100 -0.013 0.000 0.964 37 G HN 1.032 nan 8.290 nan 0.000 0.613 38 N N -0.435 118.252 118.700 -0.021 0.000 2.381 38 N HA 0.777 5.517 4.740 -0.000 0.000 0.294 38 N C -0.927 174.561 175.510 -0.037 0.000 1.216 38 N CA -1.087 51.950 53.050 -0.022 0.000 0.803 38 N CB 1.639 40.116 38.487 -0.016 0.000 1.372 38 N HN 0.419 nan 8.380 nan 0.000 0.500 39 R N -0.047 120.431 120.500 -0.036 0.000 2.562 39 R HA 0.608 4.948 4.340 -0.000 0.000 0.298 39 R C -0.399 175.875 176.300 -0.043 0.000 0.961 39 R CA -0.480 55.586 56.100 -0.057 0.000 0.881 39 R CB 1.833 32.099 30.300 -0.057 0.000 1.159 39 R HN 0.888 nan 8.270 nan 0.000 0.450 40 T N -1.760 112.760 114.554 -0.057 0.000 2.606 40 T HA 0.562 4.912 4.350 -0.000 0.000 0.280 40 T C -0.367 174.309 174.700 -0.040 0.000 1.074 40 T CA -1.042 61.038 62.100 -0.034 0.000 1.140 40 T CB 0.497 69.350 68.868 -0.024 0.000 1.631 40 T HN 0.442 nan 8.240 nan 0.000 0.464 41 R N -0.225 120.262 120.500 -0.021 0.000 3.569 41 R HA -0.176 4.164 4.340 -0.000 0.000 0.584 41 R C 0.519 176.824 176.300 0.009 0.000 0.241 41 R CA 1.519 57.612 56.100 -0.011 0.000 1.805 41 R CB -1.934 28.354 30.300 -0.021 0.000 0.922 41 R HN 1.071 nan 8.270 nan 0.000 0.601 42 I N -4.222 116.361 120.570 0.023 0.000 1.715 42 I HA 0.317 4.487 4.170 -0.000 0.000 0.286 42 I C -0.709 175.455 176.117 0.079 0.000 0.367 42 I CA -0.737 60.598 61.300 0.059 0.000 3.325 42 I CB 0.238 38.260 38.000 0.036 0.000 1.547 42 I HN 0.373 nan 8.210 nan 0.000 0.547 43 Q N 2.010 121.845 119.800 0.058 0.000 2.804 43 Q HA -0.089 4.251 4.340 -0.000 0.000 0.164 43 Q C -1.746 174.315 176.000 0.103 0.000 1.455 43 Q CA 0.781 56.626 55.803 0.071 0.000 0.430 43 Q CB -0.964 27.826 28.738 0.087 0.000 0.615 43 Q HN 0.946 nan 8.270 nan 0.000 0.320 44 D N 3.105 123.534 120.400 0.048 0.000 2.895 44 D HA 0.336 4.976 4.640 -0.000 0.000 0.350 44 D C -0.279 176.046 176.300 0.041 0.000 1.389 44 D CA -0.346 53.648 54.000 -0.011 0.000 0.812 44 D CB 0.012 40.731 40.800 -0.135 0.000 1.164 44 D HN 0.442 nan 8.370 nan 0.000 0.455 45 F N 1.679 121.626 119.950 -0.005 0.000 1.974 45 F HA -0.324 4.203 4.527 0.000 0.000 0.258 45 F C 1.556 177.324 175.800 -0.052 0.000 1.045 45 F CA 0.399 58.408 58.000 0.016 0.000 0.902 45 F CB 0.189 39.283 39.000 0.157 0.000 1.343 45 F HN 0.259 nan 8.300 nan 0.000 0.742 46 E N 4.949 124.727 120.200 -0.703 0.000 2.119 46 E HA -0.216 4.134 4.350 -0.000 0.000 0.221 46 E C 1.376 177.650 176.600 -0.543 0.000 1.062 46 E CA 1.390 57.437 56.400 -0.587 0.000 0.894 46 E CB -0.579 28.765 29.700 -0.593 0.000 0.785 46 E HN 1.240 nan 8.360 nan 0.000 0.472 47 G N 1.857 110.136 108.800 -0.869 0.000 2.889 47 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.299 47 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.299 47 G C 0.196 175.053 174.900 -0.072 0.000 0.318 47 G CA 0.255 45.185 45.100 -0.283 0.000 1.186 47 G HN 0.248 nan 8.290 nan 0.000 0.189 48 I N 2.484 123.016 120.570 -0.065 0.000 3.004 48 I HA 0.074 4.244 4.170 -0.000 0.000 0.287 48 I C 1.516 177.643 176.117 0.017 0.000 1.144 48 I CA -0.919 60.356 61.300 -0.042 0.000 1.353 48 I CB 0.635 38.608 38.000 -0.044 0.000 1.417 48 I HN 0.644 nan 8.210 nan 0.000 0.602 49 V N 3.381 123.310 119.914 0.025 0.000 2.832 49 V HA -0.099 4.021 4.120 -0.000 0.000 0.299 49 V C 0.939 177.069 176.094 0.060 0.000 1.201 49 V CA 0.617 62.958 62.300 0.068 0.000 1.325 49 V CB -0.383 31.492 31.823 0.087 0.000 0.871 49 V HN 0.632 nan 8.190 nan 0.000 0.509 50 I N 3.074 123.689 120.570 0.074 0.000 3.039 50 I HA 0.319 4.489 4.170 -0.000 0.000 0.270 50 I C 1.240 177.392 176.117 0.058 0.000 1.150 50 I CA 0.573 61.889 61.300 0.027 0.000 1.448 50 I CB 0.271 38.275 38.000 0.007 0.000 1.197 50 I HN 0.973 nan 8.210 nan 0.000 0.450 51 R N 0.672 121.223 120.500 0.084 0.000 2.789 51 R HA 0.454 4.794 4.340 -0.000 0.000 0.279 51 R C -2.211 174.121 176.300 0.053 0.000 1.010 51 R CA -0.525 55.629 56.100 0.091 0.000 0.855 51 R CB 1.946 32.318 30.300 0.120 0.000 1.312 51 R HN 0.010 nan 8.270 nan 0.000 0.479 52 I N 1.411 121.978 120.570 -0.005 0.000 2.767 52 I HA 0.317 4.487 4.170 -0.000 0.000 0.281 52 I C -1.745 174.281 176.117 -0.152 0.000 1.532 52 I CA -0.655 60.566 61.300 -0.131 0.000 1.103 52 I CB 1.416 39.285 38.000 -0.219 0.000 1.466 52 I HN 0.609 nan 8.210 nan 0.000 0.421 53 R N 6.421 126.830 120.500 -0.151 0.000 2.486 53 R HA 0.619 4.959 4.340 -0.000 0.000 0.286 53 R C -1.011 175.204 176.300 -0.142 0.000 0.999 53 R CA -0.606 55.435 56.100 -0.098 0.000 0.993 53 R CB 1.613 31.897 30.300 -0.026 0.000 1.084 53 R HN 0.642 nan 8.270 nan 0.000 0.487 54 R N 1.622 122.068 120.500 -0.090 0.000 2.803 54 R HA 0.285 4.625 4.340 -0.000 0.000 0.276 54 R C 0.086 176.376 176.300 -0.017 0.000 0.978 54 R CA -0.642 55.414 56.100 -0.074 0.000 0.939 54 R CB 1.697 31.949 30.300 -0.080 0.000 1.179 54 R HN 0.786 nan 8.270 nan 0.000 0.472 55 N N -1.206 117.500 118.700 0.010 0.000 2.223 55 N HA 0.058 4.798 4.740 -0.000 0.000 0.309 55 N C 0.501 176.053 175.510 0.070 0.000 0.844 55 N CA 0.988 54.062 53.050 0.041 0.000 0.672 55 N CB 0.615 39.137 38.487 0.058 0.000 2.157 55 N HN 0.697 nan 8.380 nan 0.000 0.984 56 G N 0.587 109.440 108.800 0.089 0.000 1.742 56 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.185 56 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.185 56 G C 0.407 175.409 174.900 0.170 0.000 1.174 56 G CA -0.040 45.138 45.100 0.130 0.000 1.276 56 G HN 0.123 nan 8.290 nan 0.000 0.424 57 F N 2.690 122.673 119.950 0.056 0.000 2.373 57 F HA 0.181 4.708 4.527 0.000 0.000 0.300 57 F C 1.441 177.287 175.800 0.077 0.000 1.080 57 F CA 1.724 59.764 58.000 0.066 0.000 1.417 57 F CB 0.288 39.316 39.000 0.047 0.000 1.070 57 F HN 0.248 nan 8.300 nan 0.000 0.546 58 N N -0.991 117.835 118.700 0.209 0.000 2.469 58 N HA 0.386 5.126 4.740 -0.000 0.000 0.286 58 N C -0.912 174.675 175.510 0.128 0.000 1.275 58 N CA 0.213 53.354 53.050 0.152 0.000 0.790 58 N CB 2.075 40.643 38.487 0.134 0.000 1.446 58 N HN -0.043 nan 8.380 nan 0.000 0.501 59 T N -1.373 113.267 114.554 0.143 0.000 2.752 59 T HA 0.236 4.586 4.350 -0.000 0.000 0.309 59 T C -2.021 172.813 174.700 0.224 0.000 1.863 59 T CA -0.501 61.679 62.100 0.134 0.000 1.000 59 T CB 0.419 69.355 68.868 0.113 0.000 1.902 59 T HN 0.454 nan 8.240 nan 0.000 0.519 60 T N 2.595 117.247 114.554 0.163 0.000 3.011 60 T HA 0.677 5.027 4.350 -0.000 0.000 0.303 60 T C -1.722 173.148 174.700 0.282 0.000 0.997 60 T CA -0.490 61.782 62.100 0.286 0.000 1.007 60 T CB 0.056 69.016 68.868 0.153 0.000 1.017 60 T HN 0.390 nan 8.240 nan 0.000 0.443 61 F N 3.139 123.169 119.950 0.133 0.000 2.404 61 F HA 0.608 5.135 4.527 -0.000 0.000 0.354 61 F C 0.943 176.901 175.800 0.263 0.000 1.122 61 F CA -0.911 57.180 58.000 0.152 0.000 1.080 61 F CB 1.774 40.842 39.000 0.114 0.000 1.131 61 F HN 0.426 nan 8.300 nan 0.000 0.471 62 T N 3.661 118.425 114.554 0.349 0.000 2.863 62 T HA 0.788 5.138 4.350 -0.000 0.000 0.285 62 T C -1.225 173.622 174.700 0.246 0.000 1.009 62 T CA -0.555 61.740 62.100 0.325 0.000 0.989 62 T CB 1.076 70.043 68.868 0.165 0.000 1.004 62 T HN 0.580 nan 8.240 nan 0.000 0.455 63 V N 2.575 122.667 119.914 0.298 0.000 2.925 63 V HA 0.815 4.935 4.120 -0.000 0.000 0.311 63 V C -0.615 175.753 176.094 0.457 0.000 1.104 63 V CA -1.247 61.237 62.300 0.307 0.000 0.954 63 V CB 1.824 33.839 31.823 0.320 0.000 1.022 63 V HN 1.058 nan 8.190 nan 0.000 0.427 64 R N 2.169 122.931 120.500 0.436 0.000 2.744 64 R HA 0.870 5.210 4.340 -0.000 0.000 0.279 64 R C -1.487 175.018 176.300 0.342 0.000 0.977 64 R CA -0.752 55.657 56.100 0.515 0.000 0.906 64 R CB 1.996 32.384 30.300 0.146 0.000 1.197 64 R HN 0.974 nan 8.270 nan 0.000 0.463 65 K N 1.933 122.584 120.400 0.418 0.000 2.663 65 K HA 0.048 4.368 4.320 -0.000 0.000 0.267 65 K C -1.754 174.978 176.600 0.220 0.000 1.004 65 K CA -0.476 55.851 56.287 0.067 0.000 0.947 65 K CB 1.281 33.560 32.500 -0.368 0.000 1.372 65 K HN 0.276 nan 8.250 nan 0.000 0.411 66 V N 3.388 123.386 119.914 0.140 0.000 1.909 66 V HA 0.076 4.196 4.120 -0.000 0.000 0.253 66 V C 0.486 176.687 176.094 0.178 0.000 1.734 66 V CA 0.347 62.745 62.300 0.162 0.000 1.661 66 V CB -0.610 31.287 31.823 0.125 0.000 1.552 66 V HN 0.733 nan 8.190 nan 0.000 0.506 67 S N 3.159 118.952 115.700 0.155 0.000 2.810 67 S HA -0.114 4.356 4.470 -0.000 0.000 0.329 67 S C 0.321 175.034 174.600 0.188 0.000 1.231 67 S CA -0.177 58.059 58.200 0.060 0.000 1.042 67 S CB -0.248 63.042 63.200 0.150 0.000 0.756 67 S HN 0.635 nan 8.310 nan 0.000 0.504 68 Y N 4.981 125.288 120.300 0.012 0.000 2.813 68 Y HA 0.049 4.599 4.550 0.000 0.000 0.394 68 Y C 1.821 177.736 175.900 0.025 0.000 1.407 68 Y CA -0.129 57.978 58.100 0.012 0.000 1.878 68 Y CB -0.718 37.742 38.460 -0.001 0.000 1.310 68 Y HN 1.017 nan 8.280 nan 0.000 0.470 69 G N 1.090 109.998 108.800 0.181 0.000 4.278 69 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.160 69 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.160 69 G C -0.558 174.397 174.900 0.092 0.000 2.002 69 G CA -0.029 45.138 45.100 0.112 0.000 1.013 69 G HN 0.356 nan 8.290 nan 0.000 0.315 70 V N 0.349 120.328 119.914 0.108 0.000 3.182 70 V HA 0.786 4.905 4.120 -0.000 0.000 0.308 70 V C 0.453 176.612 176.094 0.108 0.000 1.240 70 V CA -0.221 62.131 62.300 0.086 0.000 1.063 70 V CB 1.769 33.630 31.823 0.063 0.000 1.076 70 V HN 1.084 nan 8.190 nan 0.000 0.446 71 G N 0.627 109.475 108.800 0.079 0.000 2.807 71 G HA2 0.508 4.468 3.960 -0.000 0.000 0.316 71 G HA3 0.508 4.468 3.960 -0.000 0.000 0.316 71 G C -0.628 174.312 174.900 0.067 0.000 0.900 71 G CA -0.078 45.072 45.100 0.084 0.000 1.499 71 G HN 0.414 nan 8.290 nan 0.000 0.484 72 V N 2.090 122.080 119.914 0.126 0.000 2.539 72 V HA 0.311 4.431 4.120 -0.000 0.000 0.292 72 V C 0.596 176.596 176.094 -0.157 0.000 1.045 72 V CA -0.260 62.025 62.300 -0.025 0.000 0.945 72 V CB 1.800 33.606 31.823 -0.029 0.000 0.993 72 V HN 0.843 nan 8.190 nan 0.000 0.464 73 E N 1.887 121.908 120.200 -0.298 0.000 2.601 73 E HA 0.202 4.552 4.350 -0.000 0.000 0.219 73 E C -0.186 176.225 176.600 -0.315 0.000 0.964 73 E CA -0.536 55.713 56.400 -0.251 0.000 1.050 73 E CB 0.552 30.164 29.700 -0.146 0.000 1.068 73 E HN 0.506 nan 8.360 nan 0.000 0.496 74 R N 0.925 121.134 120.500 -0.485 0.000 3.463 74 R HA -0.188 4.152 4.340 -0.000 0.000 0.150 74 R C -0.160 175.940 176.300 -0.332 0.000 0.738 74 R CA 0.761 56.576 56.100 -0.475 0.000 0.847 74 R CB -0.518 29.451 30.300 -0.553 0.000 1.077 74 R HN 0.067 nan 8.270 nan 0.000 0.301 75 I N 3.644 123.919 120.570 -0.492 0.000 2.676 75 I HA 0.501 4.671 4.170 -0.000 0.000 0.309 75 I C 0.179 175.925 176.117 -0.618 0.000 0.990 75 I CA -0.203 60.939 61.300 -0.263 0.000 1.168 75 I CB 0.835 38.753 38.000 -0.138 0.000 1.343 75 I HN 0.345 nan 8.210 nan 0.000 0.482 76 F N 3.171 123.146 119.950 0.042 0.000 2.643 76 F HA 0.552 5.079 4.527 -0.000 0.000 0.314 76 F C -2.035 173.763 175.800 -0.004 0.000 1.096 76 F CA -1.298 56.700 58.000 -0.002 0.000 0.953 76 F CB 0.990 39.973 39.000 -0.029 0.000 1.345 76 F HN 0.285 nan 8.300 nan 0.000 0.468 77 P HA 0.410 nan 4.420 nan 0.000 0.290 77 P C -1.408 175.797 177.300 -0.160 0.000 1.352 77 P CA -0.141 62.935 63.100 -0.041 0.000 0.784 77 P CB 0.786 32.414 31.700 -0.119 0.000 1.871 78 L N -3.758 117.329 121.223 -0.226 0.000 2.983 78 L HA 0.308 4.648 4.340 -0.000 0.000 0.249 78 L C -0.513 176.275 176.870 -0.136 0.000 0.963 78 L CA -0.541 54.137 54.840 -0.271 0.000 1.011 78 L CB 0.396 42.427 42.059 -0.047 0.000 1.607 78 L HN 0.464 nan 8.230 nan 0.000 0.447 79 H N 1.082 120.043 119.070 -0.182 0.000 1.452 79 H HA -0.301 4.255 4.556 0.000 0.000 0.090 79 H C 1.337 176.599 175.328 -0.111 0.000 1.382 79 H CA 1.801 57.774 56.048 -0.125 0.000 1.901 79 H CB -1.064 28.635 29.762 -0.105 0.000 2.257 79 H HN 0.832 nan 8.280 nan 0.000 0.961 80 S N 1.016 116.792 115.700 0.126 0.000 2.413 80 S HA -0.185 4.285 4.470 -0.000 0.000 0.237 80 S C -0.993 173.615 174.600 0.013 0.000 1.044 80 S CA 2.045 60.267 58.200 0.037 0.000 1.024 80 S CB -0.964 62.239 63.200 0.005 0.000 0.829 80 S HN 0.447 nan 8.310 nan 0.000 0.475 81 P HA -0.072 nan 4.420 nan 0.000 0.216 81 P C 0.852 178.103 177.300 -0.080 0.000 1.150 81 P CA 0.969 64.023 63.100 -0.076 0.000 0.843 81 P CB -0.055 31.507 31.700 -0.230 0.000 0.787 82 L N -2.470 118.685 121.223 -0.114 0.000 2.618 82 L HA 0.315 4.655 4.340 -0.000 0.000 0.156 82 L C 1.949 178.840 176.870 0.035 0.000 1.675 82 L CA -0.403 54.417 54.840 -0.032 0.000 3.113 82 L CB -0.608 41.387 42.059 -0.106 0.000 3.006 82 L HN -0.169 nan 8.230 nan 0.000 0.867 83 I N -2.690 117.889 120.570 0.014 0.000 1.820 83 I HA 0.079 4.249 4.170 -0.000 0.000 0.328 83 I C -0.292 175.830 176.117 0.007 0.000 0.511 83 I CA -0.442 60.870 61.300 0.022 0.000 3.159 83 I CB 0.712 38.731 38.000 0.032 0.000 1.588 83 I HN 0.499 nan 8.210 nan 0.000 0.533 84 Q N 2.311 122.111 119.800 0.001 0.000 2.354 84 Q HA 0.407 4.747 4.340 -0.000 0.000 0.372 84 Q C -0.625 175.364 176.000 -0.019 0.000 0.923 84 Q CA -0.591 55.210 55.803 -0.004 0.000 1.123 84 Q CB 0.507 29.246 28.738 0.002 0.000 1.298 84 Q HN 0.198 nan 8.270 nan 0.000 0.419 85 K N 1.872 122.249 120.400 -0.039 0.000 2.366 85 K HA 0.015 4.335 4.320 -0.000 0.000 0.272 85 K C -0.429 176.144 176.600 -0.046 0.000 1.151 85 K CA 0.704 56.953 56.287 -0.062 0.000 1.173 85 K CB 0.054 32.491 32.500 -0.105 0.000 0.853 85 K HN 0.540 nan 8.250 nan 0.000 0.473 86 I N 2.244 122.770 120.570 -0.074 0.000 3.100 86 I HA 0.194 4.364 4.170 -0.000 0.000 0.312 86 I C 0.706 176.716 176.117 -0.178 0.000 1.063 86 I CA -0.977 60.270 61.300 -0.089 0.000 1.031 86 I CB 1.444 39.406 38.000 -0.062 0.000 1.243 86 I HN 0.536 nan 8.210 nan 0.000 0.483 87 D N 1.683 121.956 120.400 -0.213 0.000 2.564 87 D HA 0.462 5.102 4.640 -0.000 0.000 0.273 87 D C 0.430 176.625 176.300 -0.175 0.000 1.192 87 D CA -0.415 53.416 54.000 -0.281 0.000 1.080 87 D CB 1.412 41.983 40.800 -0.381 0.000 1.160 87 D HN 0.349 nan 8.370 nan 0.000 0.607 88 I N -1.519 118.952 120.570 -0.165 0.000 5.513 88 I HA 0.057 4.227 4.170 -0.000 0.000 0.233 88 I C 1.361 177.426 176.117 -0.087 0.000 0.920 88 I CA -0.475 60.756 61.300 -0.115 0.000 1.843 88 I CB -0.251 37.682 38.000 -0.113 0.000 1.466 88 I HN 0.079 nan 8.210 nan 0.000 0.469 89 V N -0.308 119.559 119.914 -0.078 0.000 3.380 89 V HA 0.195 4.315 4.120 -0.000 0.000 0.307 89 V C -0.632 175.432 176.094 -0.049 0.000 1.434 89 V CA -0.195 62.072 62.300 -0.054 0.000 1.075 89 V CB -0.737 31.060 31.823 -0.043 0.000 0.954 89 V HN 0.616 nan 8.190 nan 0.000 0.444 90 Q N 1.433 121.192 119.800 -0.069 0.000 2.417 90 Q HA -0.228 4.112 4.340 -0.000 0.000 0.362 90 Q C 0.541 176.525 176.000 -0.028 0.000 1.384 90 Q CA 1.012 56.782 55.803 -0.055 0.000 1.017 90 Q CB -0.829 27.889 28.738 -0.032 0.000 1.157 90 Q HN 0.911 nan 8.270 nan 0.000 0.313 91 R N -0.176 120.306 120.500 -0.030 0.000 2.601 91 R HA 0.747 5.087 4.340 -0.000 0.000 0.220 91 R C 1.268 177.571 176.300 0.004 0.000 1.329 91 R CA -0.235 55.857 56.100 -0.013 0.000 1.043 91 R CB 0.126 30.415 30.300 -0.018 0.000 1.807 91 R HN 0.714 nan 8.270 nan 0.000 0.537 92 G N -0.049 108.758 108.800 0.012 0.000 2.205 92 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.269 92 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.269 92 G C 0.664 175.582 174.900 0.031 0.000 0.977 92 G CA 1.352 46.468 45.100 0.026 0.000 0.652 92 G HN 1.041 nan 8.290 nan 0.000 0.539 93 R N -1.828 118.687 120.500 0.025 0.000 2.036 93 R HA -0.206 4.134 4.340 -0.000 0.000 0.114 93 R C 1.299 177.620 176.300 0.034 0.000 0.935 93 R CA 3.977 60.093 56.100 0.027 0.000 1.706 93 R CB -1.349 28.966 30.300 0.025 0.000 0.434 93 R HN 2.234 nan 8.270 nan 0.000 0.665 94 A N -1.944 120.898 122.820 0.037 0.000 5.450 94 A HA 0.621 4.941 4.320 -0.000 0.000 0.198 94 A C 0.197 177.808 177.584 0.045 0.000 0.883 94 A CA 0.903 52.965 52.037 0.041 0.000 0.784 94 A CB 0.282 19.302 19.000 0.033 0.000 2.043 94 A HN 0.759 nan 8.150 nan 0.000 0.994 95 R N -1.513 119.011 120.500 0.041 0.000 2.983 95 R HA -0.159 4.181 4.340 -0.000 0.000 0.416 95 R C 0.294 176.623 176.300 0.049 0.000 0.410 95 R CA 3.216 59.343 56.100 0.044 0.000 1.434 95 R CB -1.392 28.939 30.300 0.053 0.000 1.951 95 R HN 1.842 nan 8.270 nan 0.000 0.289 96 R N -4.629 115.903 120.500 0.054 0.000 3.972 96 R HA 0.425 4.765 4.340 -0.000 0.000 0.254 96 R C -0.741 175.596 176.300 0.062 0.000 0.868 96 R CA -0.317 55.815 56.100 0.053 0.000 0.723 96 R CB -0.899 29.435 30.300 0.057 0.000 1.809 96 R HN 0.326 nan 8.270 nan 0.000 0.425 97 A N -0.227 122.634 122.820 0.068 0.000 2.474 97 A HA 0.345 4.665 4.320 -0.000 0.000 0.221 97 A C -0.350 177.303 177.584 0.116 0.000 1.298 97 A CA -0.110 51.974 52.037 0.078 0.000 1.008 97 A CB 0.312 19.346 19.000 0.056 0.000 1.217 97 A HN 0.294 nan 8.150 nan 0.000 0.553 98 K N 0.722 121.209 120.400 0.146 0.000 2.336 98 K HA 0.310 4.630 4.320 -0.000 0.000 0.290 98 K C -0.443 176.308 176.600 0.252 0.000 1.067 98 K CA 0.126 56.574 56.287 0.269 0.000 0.962 98 K CB 0.471 33.057 32.500 0.142 0.000 1.008 98 K HN 0.233 nan 8.250 nan 0.000 0.467 99 L N 5.652 126.972 121.223 0.162 0.000 2.828 99 L HA 0.298 4.638 4.340 -0.000 0.000 0.233 99 L C -1.125 175.534 176.870 -0.351 0.000 1.250 99 L CA -0.239 54.521 54.840 -0.134 0.000 1.125 99 L CB -0.635 41.352 42.059 -0.121 0.000 1.432 99 L HN 0.472 nan 8.230 nan 0.000 0.444 100 Y N 0.548 120.538 120.300 -0.517 0.000 2.576 100 Y HA 0.333 4.883 4.550 -0.000 0.000 0.406 100 Y C 1.688 177.099 175.900 -0.816 0.000 1.381 100 Y CA -0.009 57.858 58.100 -0.389 0.000 1.763 100 Y CB -0.322 38.114 38.460 -0.040 0.000 1.736 100 Y HN 0.424 nan 8.280 nan 0.000 0.634 101 F N -1.269 118.800 119.950 0.198 0.000 2.648 101 F HA -0.487 4.040 4.527 -0.000 0.000 0.584 101 F C 1.387 177.229 175.800 0.070 0.000 0.495 101 F CA 1.486 59.552 58.000 0.110 0.000 0.635 101 F CB -2.331 36.726 39.000 0.095 0.000 1.575 101 F HN 0.265 nan 8.300 nan 0.000 0.248 102 I N 0.539 120.930 120.570 -0.300 0.000 3.055 102 I HA -0.106 4.064 4.170 -0.000 0.000 0.277 102 I C 2.237 178.312 176.117 -0.071 0.000 1.306 102 I CA 1.764 62.994 61.300 -0.118 0.000 1.426 102 I CB -0.781 37.078 38.000 -0.236 0.000 1.081 102 I HN 0.363 nan 8.210 nan 0.000 0.502 103 R N 3.054 123.505 120.500 -0.081 0.000 2.234 103 R HA -0.272 4.068 4.340 -0.000 0.000 0.262 103 R C 0.700 176.998 176.300 -0.005 0.000 1.150 103 R CA 2.553 58.625 56.100 -0.048 0.000 0.981 103 R CB -0.429 29.871 30.300 -0.001 0.000 0.899 103 R HN 0.901 nan 8.270 nan 0.000 0.458 104 N N -2.603 116.112 118.700 0.026 0.000 2.297 104 N HA -0.013 4.727 4.740 -0.000 0.000 0.244 104 N C -0.181 175.361 175.510 0.052 0.000 1.412 104 N CA -0.034 53.038 53.050 0.037 0.000 0.837 104 N CB -0.298 38.210 38.487 0.035 0.000 1.336 104 N HN 0.200 nan 8.380 nan 0.000 0.508 105 L N 0.576 121.841 121.223 0.069 0.000 2.700 105 L HA 0.278 4.618 4.340 -0.000 0.000 0.234 105 L C 0.304 177.224 176.870 0.083 0.000 1.156 105 L CA 0.027 54.922 54.840 0.093 0.000 0.946 105 L CB 0.215 42.369 42.059 0.157 0.000 1.216 105 L HN 0.005 nan 8.230 nan 0.000 0.493 106 S N 1.526 117.261 115.700 0.058 0.000 2.498 106 S HA 0.261 4.731 4.470 -0.000 0.000 0.281 106 S C -0.274 174.356 174.600 0.050 0.000 1.265 106 S CA -0.030 58.200 58.200 0.051 0.000 1.071 106 S CB 0.309 63.534 63.200 0.042 0.000 0.894 106 S HN 0.600 nan 8.310 nan 0.000 0.491 107 D N 1.872 122.301 120.400 0.049 0.000 4.728 107 D HA -0.032 4.608 4.640 -0.000 0.000 0.375 107 D C 0.704 177.028 176.300 0.041 0.000 1.738 107 D CA -0.848 53.176 54.000 0.041 0.000 0.995 107 D CB -0.286 40.536 40.800 0.037 0.000 1.471 107 D HN 0.324 nan 8.370 nan 0.000 0.617 108 R N 0.767 121.289 120.500 0.035 0.000 2.112 108 R HA -0.148 4.192 4.340 -0.000 0.000 0.242 108 R C 1.742 178.068 176.300 0.044 0.000 1.137 108 R CA 2.037 58.157 56.100 0.033 0.000 0.944 108 R CB -0.766 29.551 30.300 0.027 0.000 0.857 108 R HN 0.529 nan 8.270 nan 0.000 0.435 109 E N 0.577 120.810 120.200 0.055 0.000 2.086 109 E HA -0.236 4.114 4.350 -0.000 0.000 0.200 109 E C 2.041 178.696 176.600 0.092 0.000 1.012 109 E CA 1.566 58.011 56.400 0.074 0.000 0.812 109 E CB -0.271 29.486 29.700 0.095 0.000 0.743 109 E HN 0.200 nan 8.360 nan 0.000 0.453 110 I N 1.263 121.886 120.570 0.088 0.000 2.072 110 I HA -0.224 3.946 4.170 -0.000 0.000 0.235 110 I C 1.638 177.792 176.117 0.062 0.000 1.058 110 I CA 1.228 62.578 61.300 0.084 0.000 1.320 110 I CB -0.484 37.550 38.000 0.056 0.000 1.047 110 I HN 0.043 nan 8.210 nan 0.000 0.397 111 R N 2.583 123.109 120.500 0.044 0.000 4.886 111 R HA 0.083 4.423 4.340 -0.000 0.000 0.181 111 R C 0.741 177.061 176.300 0.032 0.000 1.989 111 R CA 0.360 56.479 56.100 0.032 0.000 1.623 111 R CB -0.771 29.542 30.300 0.023 0.000 1.383 111 R HN 0.489 nan 8.270 nan 0.000 0.847 112 R N 0.334 120.858 120.500 0.040 0.000 2.243 112 R HA -0.007 4.333 4.340 -0.000 0.000 0.168 112 R C 0.423 176.748 176.300 0.042 0.000 0.848 112 R CA 0.167 56.289 56.100 0.036 0.000 1.662 112 R CB 0.175 30.496 30.300 0.034 0.000 1.566 112 R HN 0.215 nan 8.270 nan 0.000 0.460 113 K N 0.642 121.078 120.400 0.060 0.000 2.352 113 K HA 0.332 4.652 4.320 -0.000 0.000 0.194 113 K C -0.098 176.542 176.600 0.067 0.000 1.038 113 K CA 0.566 56.897 56.287 0.073 0.000 1.023 113 K CB 0.452 33.025 32.500 0.123 0.000 0.840 113 K HN 0.062 nan 8.250 nan 0.000 0.519 114 L N 0.890 122.146 121.223 0.055 0.000 2.410 114 L HA 0.511 4.851 4.340 -0.000 0.000 0.270 114 L C 0.274 177.161 176.870 0.028 0.000 0.983 114 L CA -0.878 53.988 54.840 0.043 0.000 0.822 114 L CB 2.060 44.145 42.059 0.044 0.000 1.285 114 L HN -0.137 nan 8.230 nan 0.000 0.409 115 R N 1.988 122.502 120.500 0.023 0.000 2.513 115 R HA 0.644 4.984 4.340 -0.000 0.000 0.245 115 R C 0.097 176.403 176.300 0.010 0.000 0.908 115 R CA 0.325 56.434 56.100 0.015 0.000 1.023 115 R CB 1.023 31.332 30.300 0.015 0.000 1.338 115 R HN 0.802 nan 8.270 nan 0.000 0.575 116 A N 1.256 124.083 122.820 0.013 0.000 2.490 116 A HA -0.116 4.204 4.320 -0.000 0.000 0.684 116 A C -1.464 176.127 177.584 0.012 0.000 0.204 116 A CA -0.147 51.895 52.037 0.009 0.000 0.061 116 A CB -1.131 17.869 19.000 0.001 0.000 3.960 116 A HN 0.190 nan 8.150 nan 0.000 0.547 117 D N -0.762 119.644 120.400 0.012 0.000 2.362 117 D HA 0.645 5.285 4.640 -0.000 0.000 0.247 117 D C 1.478 177.784 176.300 0.010 0.000 1.050 117 D CA -0.180 53.828 54.000 0.013 0.000 0.839 117 D CB 0.922 41.733 40.800 0.019 0.000 1.283 117 D HN 0.582 nan 8.370 nan 0.000 0.477 118 R N 3.786 124.291 120.500 0.009 0.000 2.075 118 R HA -0.042 4.298 4.340 -0.000 0.000 0.226 118 R C 0.909 177.214 176.300 0.008 0.000 1.114 118 R CA 0.634 56.738 56.100 0.006 0.000 0.972 118 R CB -0.802 29.502 30.300 0.006 0.000 0.869 118 R HN 0.433 nan 8.270 nan 0.000 0.437 119 K N 1.376 121.782 120.400 0.010 0.000 2.836 119 K HA 0.119 4.439 4.320 -0.000 0.000 0.236 119 K C 1.176 177.784 176.600 0.014 0.000 1.015 119 K CA 0.306 56.599 56.287 0.011 0.000 1.194 119 K CB 0.273 32.779 32.500 0.010 0.000 1.002 119 K HN 0.158 nan 8.250 nan 0.000 0.479 120 R N -0.191 120.318 120.500 0.015 0.000 2.702 120 R HA 0.172 4.512 4.340 -0.000 0.000 0.223 120 R C 1.456 177.765 176.300 0.014 0.000 0.953 120 R CA -0.218 55.895 56.100 0.020 0.000 1.068 120 R CB 0.407 30.723 30.300 0.028 0.000 1.600 120 R HN 0.219 nan 8.270 nan 0.000 0.602 121 I N 1.214 121.788 120.570 0.007 0.000 2.876 121 I HA -0.048 4.122 4.170 -0.000 0.000 0.264 121 I C 0.116 176.233 176.117 0.000 0.000 1.204 121 I CA 1.544 62.844 61.300 -0.000 0.000 1.485 121 I CB 0.141 38.138 38.000 -0.005 0.000 1.103 121 I HN 0.232 nan 8.210 nan 0.000 0.446 122 D N 0.232 120.634 120.400 0.003 0.000 3.194 122 D HA -0.039 4.601 4.640 -0.000 0.000 0.290 122 D C 1.812 178.115 176.300 0.005 0.000 1.280 122 D CA 0.720 54.722 54.000 0.003 0.000 1.058 122 D CB -0.077 40.724 40.800 0.002 0.000 1.241 122 D HN 0.147 nan 8.370 nan 0.000 0.421 123 K N 1.449 121.853 120.400 0.007 0.000 2.442 123 K HA -0.122 4.198 4.320 -0.000 0.000 0.199 123 K C 0.497 177.103 176.600 0.009 0.000 1.044 123 K CA 1.492 57.783 56.287 0.008 0.000 0.941 123 K CB -0.221 32.283 32.500 0.008 0.000 0.759 123 K HN -0.017 nan 8.250 nan 0.000 0.472 124 D N -0.057 120.350 120.400 0.011 0.000 2.277 124 D HA -0.036 4.604 4.640 -0.000 0.000 0.208 124 D C 1.302 177.608 176.300 0.011 0.000 0.962 124 D CA 0.590 54.598 54.000 0.014 0.000 0.865 124 D CB 0.198 41.010 40.800 0.019 0.000 0.939 124 D HN 0.160 nan 8.370 nan 0.000 0.510 125 R N 0.131 120.635 120.500 0.007 0.000 2.307 125 R HA 0.376 4.716 4.340 -0.000 0.000 0.200 125 R C 1.727 178.029 176.300 0.004 0.000 0.893 125 R CA 0.391 56.493 56.100 0.005 0.000 1.042 125 R CB -0.372 29.929 30.300 0.002 0.000 1.059 125 R HN 0.129 nan 8.270 nan 0.000 0.530 126 A N 1.089 123.912 122.820 0.004 0.000 2.015 126 A HA 0.106 4.426 4.320 -0.000 0.000 0.219 126 A C 1.697 179.284 177.584 0.004 0.000 1.163 126 A CA 1.523 53.562 52.037 0.004 0.000 0.646 126 A CB -0.077 18.926 19.000 0.004 0.000 0.806 126 A HN 0.209 nan 8.150 nan 0.000 0.448 127 A N 0.607 123.431 122.820 0.006 0.000 2.545 127 A HA 0.358 4.678 4.320 -0.000 0.000 0.277 127 A C 0.588 178.176 177.584 0.007 0.000 1.301 127 A CA 0.044 52.085 52.037 0.006 0.000 0.935 127 A CB -0.556 18.449 19.000 0.007 0.000 1.093 127 A HN 0.696 nan 8.150 nan 0.000 0.519 128 E N -0.714 119.489 120.200 0.006 0.000 2.468 128 E HA 0.002 4.352 4.350 -0.000 0.000 0.263 128 E C 0.360 176.963 176.600 0.005 0.000 1.192 128 E CA 0.008 56.412 56.400 0.006 0.000 1.016 128 E CB 0.418 30.121 29.700 0.004 0.000 0.980 128 E HN 0.170 nan 8.360 nan 0.000 0.467 129 R N -0.017 120.486 120.500 0.006 0.000 2.335 129 R HA 0.221 4.561 4.340 -0.000 0.000 0.210 129 R C 0.036 176.338 176.300 0.004 0.000 0.892 129 R CA 0.750 56.853 56.100 0.005 0.000 1.048 129 R CB 0.579 30.883 30.300 0.006 0.000 1.067 129 R HN 0.566 nan 8.270 nan 0.000 0.524 130 A N -0.169 122.653 122.820 0.003 0.000 2.910 130 A HA 0.708 5.028 4.320 -0.000 0.000 0.316 130 A C 0.077 177.662 177.584 0.001 0.000 1.493 130 A CA 0.335 52.373 52.037 0.002 0.000 1.150 130 A CB -0.048 18.953 19.000 0.001 0.000 1.159 130 A HN 0.358 nan 8.150 nan 0.000 0.526 131 A N 2.319 125.140 122.820 0.001 0.000 1.508 131 A HA 0.697 5.017 4.320 -0.000 0.000 0.143 131 A C 0.048 177.632 177.584 0.001 0.000 1.532 131 A CA 0.122 52.159 52.037 0.001 0.000 2.572 131 A CB 0.632 19.633 19.000 0.001 0.000 2.693 131 A HN 0.462 nan 8.150 nan 0.000 1.315 132 K N -1.463 118.937 120.400 0.001 0.000 2.579 132 K HA 0.603 4.923 4.320 -0.000 0.000 0.284 132 K C -0.318 176.283 176.600 0.001 0.000 0.990 132 K CA 0.009 56.297 56.287 0.001 0.000 0.880 132 K CB 2.507 35.008 32.500 0.001 0.000 1.488 132 K HN 0.567 nan 8.250 nan 0.000 0.425 133 E N 0.329 120.529 120.200 0.001 0.000 2.763 133 E HA 0.027 4.377 4.350 -0.000 0.000 0.282 133 E C -0.977 175.624 176.600 0.001 0.000 1.124 133 E CA 0.029 56.430 56.400 0.001 0.000 2.045 133 E CB 0.680 30.380 29.700 0.001 0.000 2.468 133 E HN 0.510 nan 8.360 nan 0.000 1.058 134 E N 1.603 121.804 120.200 0.001 0.000 2.194 134 E HA 0.312 4.662 4.350 -0.000 0.000 0.284 134 E C -0.339 176.261 176.600 0.000 0.000 1.035 134 E CA 0.067 56.468 56.400 0.001 0.000 0.836 134 E CB 2.405 32.105 29.700 0.001 0.000 1.070 134 E HN 0.166 nan 8.360 nan 0.000 0.401 135 V N 2.926 122.841 119.914 0.000 0.000 6.301 135 V HA -0.000 4.120 4.120 -0.000 0.000 0.074 135 V C -1.331 174.763 176.094 0.000 0.000 0.900 135 V CA -0.274 62.026 62.300 0.000 0.000 0.972 135 V CB 0.651 32.474 31.823 0.000 0.000 1.634 135 V HN 0.528 nan 8.190 nan 0.000 0.644 136 Q N 2.373 122.173 119.800 0.000 0.000 2.296 136 Q HA 0.453 4.793 4.340 -0.000 0.000 0.262 136 Q C -0.454 175.547 176.000 0.000 0.000 0.981 136 Q CA 0.804 56.607 55.803 0.000 0.000 0.905 136 Q CB 0.834 29.573 28.738 0.000 0.000 1.186 136 Q HN 0.552 nan 8.270 nan 0.000 0.399 137 K N 0.000 120.400 120.400 0.000 0.000 2.780 137 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 137 K CA 0.000 56.287 56.287 0.000 0.000 0.838 137 K CB 0.000 32.500 32.500 0.000 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543