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 3k1x_1_E DATA FIRST_RESID 1 DATA SEQUENCE KKPKLLYCSN GGHFLRILPD GTVDGTRDRS DQHIQLQLSA ESVGEVYIKS DATA SEQUENCE TETGQYLAMD TDGLLYGSQT PNEECLFLER LEENHYNTYI SKKHAEKNWF DATA SEQUENCE VGLKKNGSCK RGPRTHYGQK AILFLPLPVS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.600 176.600 0.001 0.000 0.988 1 K CA 0.000 56.293 56.287 0.010 0.000 0.838 1 K CB 0.000 32.506 32.500 0.010 0.000 1.064 2 K N 0.895 121.296 120.400 0.001 0.000 2.098 2 K HA 0.569 4.889 4.320 -0.000 0.000 0.258 2 K C -2.667 173.929 176.600 -0.007 0.000 0.973 2 K CA -1.476 54.807 56.287 -0.006 0.000 0.898 2 K CB 1.318 33.815 32.500 -0.005 0.000 1.057 2 K HN -0.280 nan 8.250 nan 0.000 0.447 3 P HA 0.268 nan 4.420 nan 0.000 0.274 3 P C -1.246 176.049 177.300 -0.009 0.000 1.246 3 P CA -0.508 62.580 63.100 -0.020 0.000 0.795 3 P CB 0.556 32.233 31.700 -0.037 0.000 1.006 4 K N 0.135 120.535 120.400 -0.001 0.000 2.508 4 K HA 0.533 4.853 4.320 -0.000 0.000 0.260 4 K C -0.840 175.779 176.600 0.032 0.000 0.949 4 K CA -0.779 55.523 56.287 0.024 0.000 0.834 4 K CB 1.711 34.242 32.500 0.051 0.000 1.365 4 K HN 0.301 nan 8.250 nan 0.000 0.437 5 L N 2.582 123.846 121.223 0.069 0.000 2.357 5 L HA 0.464 4.804 4.340 -0.000 0.000 0.273 5 L C -0.392 176.652 176.870 0.290 0.000 1.080 5 L CA -0.909 54.024 54.840 0.155 0.000 0.803 5 L CB 0.573 42.696 42.059 0.106 0.000 1.174 5 L HN 0.364 nan 8.230 nan 0.000 0.443 6 L N 3.279 124.709 121.223 0.346 0.000 2.283 6 L HA 0.318 4.658 4.340 -0.000 0.000 0.281 6 L C -0.812 176.436 176.870 0.630 0.000 1.033 6 L CA -0.469 54.633 54.840 0.436 0.000 0.848 6 L CB 0.697 42.870 42.059 0.190 0.000 1.226 6 L HN 0.470 nan 8.230 nan 0.000 0.429 7 Y N 3.915 124.477 120.300 0.437 0.000 2.327 7 Y HA 0.298 4.848 4.550 -0.000 0.000 0.336 7 Y C -0.185 175.693 175.900 -0.038 0.000 1.035 7 Y CA -0.487 57.684 58.100 0.118 0.000 1.165 7 Y CB 1.271 39.760 38.460 0.048 0.000 1.181 7 Y HN 0.567 nan 8.280 nan 0.000 0.494 8 C N 6.912 125.611 119.300 -1.001 0.000 2.281 8 C HA 0.334 4.794 4.460 -0.000 0.000 0.325 8 C C 1.479 175.761 174.990 -1.180 0.000 1.282 8 C CA 0.200 58.563 59.018 -1.092 0.000 1.640 8 C CB -0.763 26.411 27.740 -0.945 0.000 2.288 8 C HN 1.084 nan 8.230 nan 0.000 0.507 9 S N 3.882 119.088 115.700 -0.824 0.000 2.399 9 S HA -0.180 4.290 4.470 -0.000 0.000 0.231 9 S C 0.892 175.253 174.600 -0.399 0.000 1.022 9 S CA 1.140 59.034 58.200 -0.511 0.000 0.983 9 S CB -0.562 62.380 63.200 -0.429 0.000 0.803 9 S HN 0.869 nan 8.310 nan 0.000 0.480 10 N N 1.999 120.454 118.700 -0.407 0.000 2.605 10 N HA 0.362 5.102 4.740 -0.000 0.000 0.282 10 N C 0.942 176.337 175.510 -0.192 0.000 1.206 10 N CA 0.801 53.689 53.050 -0.270 0.000 1.074 10 N CB -0.620 37.708 38.487 -0.265 0.000 1.434 10 N HN 0.548 nan 8.380 nan 0.000 0.506 11 G N 1.294 109.998 108.800 -0.161 0.000 2.313 11 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.215 11 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.215 11 G C 0.638 175.371 174.900 -0.278 0.000 1.023 11 G CA -0.025 45.019 45.100 -0.093 0.000 0.626 11 G HN 1.430 nan 8.290 nan 0.000 0.503 12 G N -0.310 108.236 108.800 -0.422 0.000 2.325 12 G HA2 0.019 3.979 3.960 -0.000 0.000 0.248 12 G HA3 0.019 3.979 3.960 -0.000 0.000 0.248 12 G C -0.241 174.237 174.900 -0.703 0.000 1.108 12 G CA 0.815 45.586 45.100 -0.548 0.000 0.881 12 G HN 1.453 nan 8.290 nan 0.000 0.494 13 H N -1.285 117.430 119.070 -0.591 0.000 2.492 13 H HA 0.677 5.232 4.556 -0.000 0.000 0.345 13 H C 0.009 175.080 175.328 -0.430 0.000 1.136 13 H CA -0.657 55.168 56.048 -0.371 0.000 1.202 13 H CB 0.910 30.564 29.762 -0.179 0.000 1.524 13 H HN 0.161 nan 8.280 nan 0.000 0.506 14 F N 1.634 121.699 119.950 0.192 0.000 2.396 14 F HA 0.156 4.683 4.527 -0.000 0.000 0.343 14 F C 0.216 176.126 175.800 0.183 0.000 1.104 14 F CA -0.808 57.313 58.000 0.202 0.000 1.161 14 F CB 0.521 39.629 39.000 0.179 0.000 1.146 14 F HN 0.294 nan 8.300 nan 0.000 0.522 15 L N 4.389 125.839 121.223 0.379 0.000 2.410 15 L HA 0.332 4.672 4.340 -0.000 0.000 0.273 15 L C -0.121 176.846 176.870 0.162 0.000 1.152 15 L CA 0.170 55.151 54.840 0.235 0.000 0.855 15 L CB 0.256 42.414 42.059 0.164 0.000 1.129 15 L HN 0.669 nan 8.230 nan 0.000 0.463 16 R N 5.527 126.098 120.500 0.118 0.000 2.513 16 R HA 0.576 4.916 4.340 -0.000 0.000 0.301 16 R C -1.393 174.940 176.300 0.055 0.000 0.968 16 R CA -0.586 55.579 56.100 0.107 0.000 0.872 16 R CB 1.019 31.398 30.300 0.132 0.000 1.177 16 R HN 0.752 nan 8.270 nan 0.000 0.444 17 I N 6.705 127.304 120.570 0.047 0.000 2.388 17 I HA 0.208 4.377 4.170 -0.000 0.000 0.281 17 I C -0.065 176.040 176.117 -0.019 0.000 1.046 17 I CA -0.579 60.726 61.300 0.009 0.000 1.187 17 I CB 1.176 39.169 38.000 -0.012 0.000 1.351 17 I HN 0.474 nan 8.210 nan 0.000 0.472 18 L N 7.503 128.687 121.223 -0.066 0.000 2.467 18 L HA 0.129 4.469 4.340 -0.000 0.000 0.270 18 L C -1.099 175.642 176.870 -0.214 0.000 1.205 18 L CA -1.229 53.481 54.840 -0.217 0.000 0.828 18 L CB 0.400 42.378 42.059 -0.136 0.000 1.101 18 L HN 0.303 nan 8.230 nan 0.000 0.479 19 P HA -0.186 nan 4.420 nan 0.000 0.218 19 P C 0.469 177.729 177.300 -0.067 0.000 1.146 19 P CA 1.162 64.167 63.100 -0.159 0.000 0.813 19 P CB -0.004 31.602 31.700 -0.157 0.000 0.778 20 D N -2.525 117.839 120.400 -0.060 0.000 2.339 20 D HA 0.108 4.748 4.640 -0.000 0.000 0.217 20 D C 1.374 177.684 176.300 0.016 0.000 1.050 20 D CA 0.563 54.552 54.000 -0.017 0.000 0.856 20 D CB -0.759 40.030 40.800 -0.018 0.000 0.922 20 D HN 0.219 nan 8.370 nan 0.000 0.518 21 G N -0.037 108.775 108.800 0.020 0.000 2.157 21 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.239 21 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.239 21 G C 0.377 175.329 174.900 0.087 0.000 0.982 21 G CA 0.202 45.351 45.100 0.083 0.000 0.650 21 G HN 0.419 nan 8.290 nan 0.000 0.527 22 T N 0.514 115.090 114.554 0.037 0.000 2.930 22 T HA 0.445 4.795 4.350 -0.000 0.000 0.306 22 T C 0.396 175.114 174.700 0.030 0.000 1.045 22 T CA 0.375 62.497 62.100 0.036 0.000 1.134 22 T CB 2.083 70.957 68.868 0.010 0.000 0.961 22 T HN 0.518 nan 8.240 nan 0.000 0.545 23 V N 4.772 124.707 119.914 0.034 0.000 2.487 23 V HA 0.561 4.681 4.120 -0.000 0.000 0.298 23 V C -0.439 175.662 176.094 0.011 0.000 1.028 23 V CA -0.736 61.573 62.300 0.016 0.000 0.860 23 V CB 1.770 33.595 31.823 0.002 0.000 0.991 23 V HN 1.094 nan 8.190 nan 0.000 0.427 24 D N 3.040 123.448 120.400 0.013 0.000 2.921 24 D HA 0.589 5.229 4.640 -0.000 0.000 0.329 24 D C -0.126 176.182 176.300 0.013 0.000 1.293 24 D CA -0.364 53.632 54.000 -0.006 0.000 0.964 24 D CB 1.472 42.262 40.800 -0.016 0.000 1.435 24 D HN 0.664 nan 8.370 nan 0.000 0.548 25 G N -1.679 107.094 108.800 -0.044 0.000 2.432 25 G HA2 0.532 4.491 3.960 -0.000 0.000 0.331 25 G HA3 0.532 4.491 3.960 -0.000 0.000 0.331 25 G C -1.152 173.847 174.900 0.164 0.000 1.170 25 G CA -0.555 44.561 45.100 0.027 0.000 0.943 25 G HN 0.477 nan 8.290 nan 0.000 0.483 26 T N -0.169 114.579 114.554 0.324 0.000 2.886 26 T HA 0.351 4.701 4.350 -0.000 0.000 0.292 26 T C 1.104 176.010 174.700 0.344 0.000 1.012 26 T CA -0.632 61.678 62.100 0.350 0.000 0.982 26 T CB 1.347 70.360 68.868 0.242 0.000 1.018 26 T HN 0.441 nan 8.240 nan 0.000 0.451 27 R N 1.736 122.345 120.500 0.182 0.000 2.285 27 R HA 0.047 4.387 4.340 -0.000 0.000 0.213 27 R C 0.174 176.654 176.300 0.301 0.000 1.068 27 R CA 0.351 56.511 56.100 0.101 0.000 1.004 27 R CB 0.053 30.312 30.300 -0.069 0.000 0.873 27 R HN 0.503 nan 8.270 nan 0.000 0.467 28 D N 0.834 121.389 120.400 0.258 0.000 2.344 28 D HA -0.014 4.626 4.640 -0.000 0.000 0.253 28 D C 0.624 176.998 176.300 0.125 0.000 1.255 28 D CA 0.075 54.181 54.000 0.178 0.000 0.894 28 D CB 0.699 41.567 40.800 0.113 0.000 1.067 28 D HN -0.056 nan 8.370 nan 0.000 0.492 29 R N 2.269 122.793 120.500 0.041 0.000 2.307 29 R HA 0.008 4.348 4.340 -0.000 0.000 0.199 29 R C 1.193 177.372 176.300 -0.203 0.000 1.000 29 R CA 0.447 56.382 56.100 -0.275 0.000 1.023 29 R CB 0.314 30.476 30.300 -0.229 0.000 0.908 29 R HN 0.280 nan 8.270 nan 0.000 0.473 30 S N 0.331 115.980 115.700 -0.085 0.000 2.425 30 S HA -0.074 4.396 4.470 -0.000 0.000 0.225 30 S C 0.288 174.843 174.600 -0.075 0.000 1.024 30 S CA 0.088 58.245 58.200 -0.071 0.000 0.951 30 S CB -0.109 63.071 63.200 -0.033 0.000 0.796 30 S HN 0.383 nan 8.310 nan 0.000 0.498 31 D N 1.884 122.257 120.400 -0.046 0.000 2.752 31 D HA -0.094 4.546 4.640 -0.000 0.000 0.225 31 D C 0.797 177.031 176.300 -0.110 0.000 1.104 31 D CA 0.367 54.346 54.000 -0.036 0.000 0.832 31 D CB 0.512 41.336 40.800 0.040 0.000 1.161 31 D HN 0.113 nan 8.370 nan 0.000 0.505 32 Q N 2.425 122.100 119.800 -0.208 0.000 2.369 32 Q HA -0.135 4.205 4.340 -0.000 0.000 0.206 32 Q C 0.850 176.595 176.000 -0.424 0.000 0.963 32 Q CA 1.169 56.753 55.803 -0.364 0.000 0.894 32 Q CB -0.045 28.398 28.738 -0.490 0.000 0.965 32 Q HN 0.641 nan 8.270 nan 0.000 0.475 33 H N -0.952 118.110 119.070 -0.013 0.000 2.549 33 H HA 0.156 4.712 4.556 -0.000 0.000 0.279 33 H C 1.561 176.888 175.328 -0.002 0.000 1.018 33 H CA -0.010 56.033 56.048 -0.010 0.000 1.175 33 H CB 0.197 29.960 29.762 0.001 0.000 1.485 33 H HN 0.209 nan 8.280 nan 0.000 0.543 34 I N -2.007 118.594 120.570 0.051 0.000 3.883 34 I HA 0.126 4.295 4.170 -0.000 0.000 0.326 34 I C -0.058 176.057 176.117 -0.004 0.000 1.283 34 I CA -0.065 61.266 61.300 0.053 0.000 1.161 34 I CB 0.174 38.212 38.000 0.064 0.000 1.012 34 I HN -0.006 nan 8.210 nan 0.000 0.421 35 Q N 2.875 122.652 119.800 -0.039 0.000 2.295 35 Q HA 0.604 4.944 4.340 -0.000 0.000 0.259 35 Q C -0.963 175.014 176.000 -0.038 0.000 0.976 35 Q CA -0.006 55.765 55.803 -0.052 0.000 0.923 35 Q CB 1.943 30.636 28.738 -0.075 0.000 1.185 35 Q HN 0.446 nan 8.270 nan 0.000 0.410 36 L N 1.762 122.965 121.223 -0.033 0.000 2.333 36 L HA 0.510 4.850 4.340 -0.000 0.000 0.263 36 L C -0.666 176.181 176.870 -0.038 0.000 1.014 36 L CA -1.089 53.725 54.840 -0.044 0.000 0.820 36 L CB 2.063 44.091 42.059 -0.052 0.000 1.352 36 L HN 0.436 nan 8.230 nan 0.000 0.421 37 Q N 1.738 121.509 119.800 -0.048 0.000 2.327 37 Q HA 0.531 4.871 4.340 -0.000 0.000 0.270 37 Q C -1.657 174.340 176.000 -0.006 0.000 1.022 37 Q CA -0.193 55.595 55.803 -0.025 0.000 0.773 37 Q CB 1.701 30.413 28.738 -0.042 0.000 1.251 37 Q HN 0.524 nan 8.270 nan 0.000 0.457 38 L N 2.944 124.178 121.223 0.019 0.000 2.288 38 L HA 0.438 4.778 4.340 -0.000 0.000 0.283 38 L C -0.239 176.682 176.870 0.085 0.000 1.072 38 L CA -0.454 54.411 54.840 0.043 0.000 0.862 38 L CB 1.226 43.313 42.059 0.047 0.000 1.245 38 L HN 0.556 nan 8.230 nan 0.000 0.432 39 S N 3.080 118.861 115.700 0.135 0.000 2.434 39 S HA 0.596 5.065 4.470 -0.000 0.000 0.318 39 S C 0.252 174.944 174.600 0.154 0.000 1.062 39 S CA -0.722 57.579 58.200 0.169 0.000 1.116 39 S CB 0.875 64.227 63.200 0.253 0.000 0.977 39 S HN 0.585 nan 8.310 nan 0.000 0.480 40 A N 4.743 127.624 122.820 0.102 0.000 2.539 40 A HA 0.309 4.629 4.320 -0.000 0.000 0.306 40 A C 0.902 178.518 177.584 0.054 0.000 1.392 40 A CA -0.476 51.599 52.037 0.064 0.000 1.060 40 A CB -0.209 18.827 19.000 0.060 0.000 1.134 40 A HN 1.003 nan 8.150 nan 0.000 0.542 41 E N 2.372 122.585 120.200 0.021 0.000 2.223 41 E HA -0.065 4.285 4.350 -0.000 0.000 0.267 41 E C 1.064 177.667 176.600 0.005 0.000 0.857 41 E CA 1.000 57.411 56.400 0.019 0.000 1.467 41 E CB -0.016 29.660 29.700 -0.040 0.000 0.965 41 E HN 0.765 nan 8.360 nan 0.000 0.591 42 S N 0.177 115.864 115.700 -0.022 0.000 2.576 42 S HA 0.022 4.492 4.470 -0.000 0.000 0.276 42 S C 1.645 176.237 174.600 -0.014 0.000 1.339 42 S CA -0.149 58.041 58.200 -0.016 0.000 1.039 42 S CB 1.358 64.542 63.200 -0.027 0.000 0.902 42 S HN 0.419 nan 8.310 nan 0.000 0.516 43 V N 1.128 121.041 119.914 -0.002 0.000 2.277 43 V HA -0.189 3.931 4.120 -0.000 0.000 0.255 43 V C 2.476 178.573 176.094 0.005 0.000 1.074 43 V CA 2.303 64.606 62.300 0.005 0.000 1.058 43 V CB -2.280 29.547 31.823 0.006 0.000 0.656 43 V HN 1.003 nan 8.190 nan 0.000 0.449 44 G N 0.611 109.408 108.800 -0.006 0.000 2.469 44 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 44 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 44 G C 0.734 175.637 174.900 0.006 0.000 1.150 44 G CA 1.087 46.184 45.100 -0.005 0.000 0.763 44 G HN 0.733 nan 8.290 nan 0.000 0.561 45 E N -0.961 119.230 120.200 -0.014 0.000 2.227 45 E HA 0.522 4.872 4.350 -0.000 0.000 0.268 45 E C -0.606 175.992 176.600 -0.003 0.000 0.990 45 E CA -0.832 55.551 56.400 -0.027 0.000 0.856 45 E CB 2.459 32.085 29.700 -0.124 0.000 1.159 45 E HN 0.164 nan 8.360 nan 0.000 0.401 46 V N -1.180 118.751 119.914 0.028 0.000 2.962 46 V HA 0.443 4.563 4.120 -0.000 0.000 0.313 46 V C -1.348 174.743 176.094 -0.006 0.000 1.099 46 V CA -1.114 61.213 62.300 0.046 0.000 0.971 46 V CB 0.968 32.876 31.823 0.141 0.000 1.028 46 V HN 0.519 nan 8.190 nan 0.000 0.430 47 Y N 2.593 122.983 120.300 0.151 0.000 2.327 47 Y HA 0.638 5.188 4.550 -0.000 0.000 0.336 47 Y C 0.399 176.361 175.900 0.103 0.000 1.035 47 Y CA -1.125 57.095 58.100 0.200 0.000 1.165 47 Y CB 1.314 39.944 38.460 0.284 0.000 1.181 47 Y HN 0.537 nan 8.280 nan 0.000 0.494 48 I N 4.833 125.530 120.570 0.211 0.000 2.287 48 I HA 0.250 4.419 4.170 -0.000 0.000 0.290 48 I C -0.084 176.021 176.117 -0.020 0.000 1.069 48 I CA -0.395 60.889 61.300 -0.026 0.000 1.237 48 I CB 0.408 38.237 38.000 -0.284 0.000 1.418 48 I HN 0.389 nan 8.210 nan 0.000 0.481 49 K N 4.195 124.547 120.400 -0.080 0.000 2.206 49 K HA 0.351 4.670 4.320 -0.000 0.000 0.264 49 K C -0.010 176.483 176.600 -0.179 0.000 0.967 49 K CA -0.488 55.651 56.287 -0.248 0.000 0.844 49 K CB 1.600 33.872 32.500 -0.381 0.000 1.099 49 K HN 0.495 nan 8.250 nan 0.000 0.441 50 S N 1.863 117.458 115.700 -0.176 0.000 2.544 50 S HA -0.037 4.433 4.470 -0.000 0.000 0.290 50 S C 1.187 175.726 174.600 -0.102 0.000 1.276 50 S CA -0.065 58.077 58.200 -0.097 0.000 1.075 50 S CB 0.376 63.549 63.200 -0.045 0.000 0.849 50 S HN 0.725 nan 8.310 nan 0.000 0.494 51 T N 2.109 116.621 114.554 -0.069 0.000 3.023 51 T HA -0.004 4.345 4.350 -0.000 0.000 0.266 51 T C 1.426 176.097 174.700 -0.049 0.000 1.093 51 T CA 0.906 62.968 62.100 -0.063 0.000 1.129 51 T CB -0.167 68.668 68.868 -0.054 0.000 0.899 51 T HN 0.654 nan 8.240 nan 0.000 0.491 52 E N 2.510 122.691 120.200 -0.031 0.000 2.033 52 E HA -0.060 4.290 4.350 -0.000 0.000 0.189 52 E C 2.062 178.671 176.600 0.014 0.000 0.979 52 E CA 1.669 58.063 56.400 -0.010 0.000 0.802 52 E CB -0.328 29.375 29.700 0.004 0.000 0.763 52 E HN 0.633 nan 8.360 nan 0.000 0.449 53 T N -3.702 110.866 114.554 0.022 0.000 3.132 53 T HA 0.374 4.724 4.350 -0.000 0.000 0.274 53 T C 1.342 176.016 174.700 -0.043 0.000 1.011 53 T CA 0.351 62.458 62.100 0.011 0.000 0.899 53 T CB 0.342 69.231 68.868 0.035 0.000 1.089 53 T HN 0.343 nan 8.240 nan 0.000 0.543 54 G N 1.578 110.321 108.800 -0.094 0.000 2.205 54 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.269 54 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.269 54 G C 0.035 174.750 174.900 -0.308 0.000 0.977 54 G CA 0.719 45.711 45.100 -0.180 0.000 0.652 54 G HN 0.701 nan 8.290 nan 0.000 0.539 55 Q N -1.275 118.400 119.800 -0.208 0.000 2.396 55 Q HA 0.570 4.910 4.340 -0.000 0.000 0.221 55 Q C -0.640 175.162 176.000 -0.330 0.000 1.025 55 Q CA -0.154 55.552 55.803 -0.161 0.000 0.946 55 Q CB 0.620 29.342 28.738 -0.026 0.000 1.224 55 Q HN 0.417 nan 8.270 nan 0.000 0.539 56 Y N 0.271 120.558 120.300 -0.021 0.000 2.350 56 Y HA 0.272 4.822 4.550 -0.000 0.000 0.338 56 Y C -0.323 175.560 175.900 -0.028 0.000 0.961 56 Y CA -0.965 57.123 58.100 -0.019 0.000 1.100 56 Y CB 1.141 39.582 38.460 -0.031 0.000 1.179 56 Y HN 0.482 nan 8.280 nan 0.000 0.454 57 L N 3.365 124.656 121.223 0.114 0.000 2.514 57 L HA 0.519 4.859 4.340 -0.000 0.000 0.280 57 L C -0.162 176.820 176.870 0.187 0.000 1.223 57 L CA 0.574 55.425 54.840 0.017 0.000 0.864 57 L CB -0.000 41.956 42.059 -0.172 0.000 1.118 57 L HN 0.773 nan 8.230 nan 0.000 0.494 58 A N 6.025 128.826 122.820 -0.031 0.000 2.604 58 A HA 0.654 4.974 4.320 -0.000 0.000 0.295 58 A C -1.242 176.235 177.584 -0.178 0.000 1.067 58 A CA -0.659 51.317 52.037 -0.102 0.000 0.683 58 A CB 1.208 19.959 19.000 -0.415 0.000 1.281 58 A HN 0.721 nan 8.150 nan 0.000 0.407 59 M N 1.647 121.293 119.600 0.076 0.000 2.465 59 M HA 0.477 4.956 4.480 -0.000 0.000 0.316 59 M C -1.238 175.265 176.300 0.337 0.000 1.121 59 M CA -0.529 54.901 55.300 0.216 0.000 0.934 59 M CB 1.712 34.487 32.600 0.292 0.000 1.692 59 M HN 0.959 nan 8.290 nan 0.000 0.444 60 D N 0.565 121.206 120.400 0.401 0.000 2.387 60 D HA 0.262 4.902 4.640 -0.000 0.000 0.255 60 D C 1.082 177.621 176.300 0.399 0.000 1.081 60 D CA -0.271 53.961 54.000 0.388 0.000 0.994 60 D CB 0.617 41.595 40.800 0.296 0.000 1.127 60 D HN 0.722 nan 8.370 nan 0.000 0.513 61 T N -2.688 112.095 114.554 0.381 0.000 2.836 61 T HA -0.261 4.089 4.350 -0.000 0.000 0.268 61 T C 0.443 175.390 174.700 0.413 0.000 1.080 61 T CA 1.560 63.921 62.100 0.434 0.000 1.128 61 T CB -0.550 68.461 68.868 0.238 0.000 0.839 61 T HN 0.410 nan 8.240 nan 0.000 0.507 62 D N 0.529 121.087 120.400 0.263 0.000 2.424 62 D HA 0.415 5.055 4.640 -0.000 0.000 0.220 62 D C 1.358 177.608 176.300 -0.082 0.000 1.150 62 D CA 0.525 54.615 54.000 0.150 0.000 0.831 62 D CB -0.075 40.771 40.800 0.076 0.000 0.981 62 D HN 0.533 nan 8.370 nan 0.000 0.500 63 G N 1.089 109.848 108.800 -0.068 0.000 2.179 63 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.257 63 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.257 63 G C 0.044 174.853 174.900 -0.153 0.000 1.010 63 G CA 0.120 45.021 45.100 -0.332 0.000 0.736 63 G HN 0.355 nan 8.290 nan 0.000 0.513 64 L N 0.375 121.600 121.223 0.002 0.000 2.312 64 L HA 0.718 5.058 4.340 -0.000 0.000 0.281 64 L C 0.666 177.619 176.870 0.140 0.000 1.070 64 L CA -0.843 54.025 54.840 0.047 0.000 0.805 64 L CB 0.931 43.025 42.059 0.059 0.000 1.174 64 L HN 0.147 nan 8.230 nan 0.000 0.434 65 L N 5.835 127.113 121.223 0.091 0.000 2.426 65 L HA 0.271 4.611 4.340 -0.000 0.000 0.271 65 L C -0.863 176.093 176.870 0.143 0.000 1.169 65 L CA -0.054 54.831 54.840 0.075 0.000 0.836 65 L CB 0.333 42.401 42.059 0.014 0.000 1.112 65 L HN 0.709 nan 8.230 nan 0.000 0.465 66 Y N 0.476 120.825 120.300 0.082 0.000 2.581 66 Y HA 0.703 5.252 4.550 -0.000 0.000 0.337 66 Y C -0.261 175.689 175.900 0.082 0.000 1.108 66 Y CA -1.485 56.653 58.100 0.064 0.000 1.033 66 Y CB 1.120 39.615 38.460 0.060 0.000 1.318 66 Y HN 0.468 nan 8.280 nan 0.000 0.459 67 G N 1.499 110.396 108.800 0.162 0.000 2.320 67 G HA2 0.465 4.425 3.960 -0.000 0.000 0.300 67 G HA3 0.465 4.425 3.960 -0.000 0.000 0.300 67 G C -1.080 173.975 174.900 0.258 0.000 1.126 67 G CA -0.696 44.465 45.100 0.101 0.000 0.896 67 G HN 0.600 nan 8.290 nan 0.000 0.436 68 S N 1.529 117.367 115.700 0.230 0.000 2.457 68 S HA 0.150 4.620 4.470 -0.000 0.000 0.289 68 S C 1.341 176.103 174.600 0.269 0.000 1.163 68 S CA -0.570 57.825 58.200 0.324 0.000 1.078 68 S CB 1.560 64.953 63.200 0.322 0.000 0.987 68 S HN 0.707 nan 8.310 nan 0.000 0.482 69 Q N 1.516 121.435 119.800 0.198 0.000 2.170 69 Q HA -0.071 4.269 4.340 -0.000 0.000 0.203 69 Q C 0.006 176.119 176.000 0.188 0.000 0.976 69 Q CA 0.970 56.865 55.803 0.154 0.000 0.858 69 Q CB -0.010 28.785 28.738 0.094 0.000 0.907 69 Q HN 0.551 nan 8.270 nan 0.000 0.433 70 T N 2.146 116.786 114.554 0.144 0.000 2.792 70 T HA 0.266 4.616 4.350 -0.000 0.000 0.280 70 T C -2.646 171.970 174.700 -0.139 0.000 0.990 70 T CA -1.635 60.486 62.100 0.036 0.000 0.960 70 T CB 1.770 70.647 68.868 0.014 0.000 0.939 70 T HN -0.073 nan 8.240 nan 0.000 0.439 71 P HA 0.018 nan 4.420 nan 0.000 0.254 71 P C 0.062 177.155 177.300 -0.346 0.000 1.467 71 P CA 0.062 62.627 63.100 -0.891 0.000 1.281 71 P CB -0.271 30.731 31.700 -1.163 0.000 1.754 72 N N 1.826 120.430 118.700 -0.160 0.000 2.593 72 N HA 0.077 4.817 4.740 -0.000 0.000 0.304 72 N C 0.955 176.474 175.510 0.014 0.000 1.296 72 N CA -0.633 52.395 53.050 -0.037 0.000 0.950 72 N CB 0.984 39.480 38.487 0.015 0.000 1.127 72 N HN 0.193 nan 8.380 nan 0.000 0.587 73 E N -0.560 119.646 120.200 0.009 0.000 2.285 73 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 73 E C 0.675 177.250 176.600 -0.042 0.000 0.997 73 E CA 0.915 57.306 56.400 -0.016 0.000 0.845 73 E CB -0.290 29.389 29.700 -0.036 0.000 0.782 73 E HN 0.606 nan 8.360 nan 0.000 0.491 74 E N -0.132 120.070 120.200 0.004 0.000 2.512 74 E HA -0.003 4.347 4.350 -0.000 0.000 0.195 74 E C 0.650 177.199 176.600 -0.084 0.000 1.083 74 E CA 0.047 56.444 56.400 -0.005 0.000 0.873 74 E CB 0.122 29.911 29.700 0.148 0.000 0.897 74 E HN 0.344 nan 8.360 nan 0.000 0.514 75 C N 0.506 119.790 119.300 -0.028 0.000 3.038 75 C HA 0.226 4.686 4.460 -0.000 0.000 0.279 75 C C 0.308 175.376 174.990 0.130 0.000 1.276 75 C CA -0.545 58.564 59.018 0.152 0.000 1.697 75 C CB -0.338 27.559 27.740 0.262 0.000 2.032 75 C HN 0.243 nan 8.230 nan 0.000 0.636 76 L N 1.164 122.247 121.223 -0.233 0.000 2.275 76 L HA 0.558 4.898 4.340 -0.000 0.000 0.288 76 L C -0.811 175.775 176.870 -0.473 0.000 1.046 76 L CA -0.205 54.437 54.840 -0.329 0.000 0.805 76 L CB 0.158 42.022 42.059 -0.325 0.000 1.193 76 L HN 0.082 nan 8.230 nan 0.000 0.426 77 F N 4.251 124.154 119.950 -0.079 0.000 2.520 77 F HA 0.481 5.008 4.527 -0.000 0.000 0.322 77 F C -0.201 175.617 175.800 0.031 0.000 1.103 77 F CA -0.713 57.295 58.000 0.013 0.000 0.926 77 F CB 1.545 40.587 39.000 0.070 0.000 1.154 77 F HN 0.121 nan 8.300 nan 0.000 0.453 78 L N 2.855 124.183 121.223 0.174 0.000 2.283 78 L HA 0.283 4.623 4.340 -0.000 0.000 0.287 78 L C 0.092 177.020 176.870 0.097 0.000 1.073 78 L CA -0.157 54.732 54.840 0.082 0.000 0.822 78 L CB 0.761 42.819 42.059 -0.002 0.000 1.186 78 L HN 0.641 nan 8.230 nan 0.000 0.436 79 E N 5.115 125.360 120.200 0.075 0.000 2.046 79 E HA 0.236 4.585 4.350 -0.000 0.000 0.279 79 E C -0.864 175.685 176.600 -0.085 0.000 0.989 79 E CA -0.828 55.540 56.400 -0.055 0.000 0.798 79 E CB 0.521 30.277 29.700 0.094 0.000 1.086 79 E HN 0.382 nan 8.360 nan 0.000 0.399 80 R N 4.002 124.424 120.500 -0.130 0.000 2.562 80 R HA 0.393 4.733 4.340 -0.000 0.000 0.298 80 R C -0.366 175.902 176.300 -0.055 0.000 0.961 80 R CA -1.003 55.067 56.100 -0.049 0.000 0.881 80 R CB 0.854 31.168 30.300 0.025 0.000 1.159 80 R HN 0.613 nan 8.270 nan 0.000 0.450 81 L N 3.234 124.432 121.223 -0.042 0.000 2.319 81 L HA 0.121 4.461 4.340 -0.000 0.000 0.280 81 L C 0.753 177.597 176.870 -0.044 0.000 1.099 81 L CA -0.205 54.601 54.840 -0.057 0.000 0.828 81 L CB 0.676 42.671 42.059 -0.107 0.000 1.150 81 L HN 0.658 nan 8.230 nan 0.000 0.442 82 E N 2.036 122.236 120.200 0.000 0.000 2.561 82 E HA 0.166 4.516 4.350 -0.000 0.000 0.254 82 E C 0.497 177.080 176.600 -0.030 0.000 1.213 82 E CA -0.422 55.997 56.400 0.033 0.000 0.995 82 E CB 0.403 30.169 29.700 0.109 0.000 1.233 82 E HN 0.472 nan 8.360 nan 0.000 0.556 83 E N -0.276 119.939 120.200 0.026 0.000 2.058 83 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 83 E C 0.682 177.348 176.600 0.110 0.000 0.997 83 E CA 1.603 58.019 56.400 0.028 0.000 0.801 83 E CB -0.256 29.478 29.700 0.056 0.000 0.746 83 E HN 0.486 nan 8.360 nan 0.000 0.450 84 N N -0.375 118.438 118.700 0.189 0.000 2.362 84 N HA 0.021 4.761 4.740 -0.000 0.000 0.211 84 N C -0.816 174.829 175.510 0.224 0.000 1.170 84 N CA 0.053 53.271 53.050 0.279 0.000 0.828 84 N CB 0.270 38.947 38.487 0.317 0.000 1.034 84 N HN 0.182 nan 8.380 nan 0.000 0.475 85 H N -2.747 116.321 119.070 -0.004 0.000 3.080 85 H HA -0.219 4.337 4.556 -0.000 0.000 0.254 85 H C -0.785 174.415 175.328 -0.213 0.000 1.179 85 H CA 0.551 56.541 56.048 -0.096 0.000 1.144 85 H CB -2.373 27.319 29.762 -0.117 0.000 1.261 85 H HN 0.364 nan 8.280 nan 0.000 0.333 86 Y N 0.345 120.710 120.300 0.108 0.000 2.314 86 Y HA 0.284 4.833 4.550 -0.000 0.000 0.334 86 Y C 1.230 177.167 175.900 0.061 0.000 1.266 86 Y CA -0.367 57.792 58.100 0.099 0.000 1.391 86 Y CB 0.539 39.047 38.460 0.079 0.000 1.306 86 Y HN 0.140 nan 8.280 nan 0.000 0.558 87 N N 0.085 118.932 118.700 0.245 0.000 2.492 87 N HA 0.455 5.195 4.740 -0.000 0.000 0.289 87 N C -0.609 174.913 175.510 0.020 0.000 1.133 87 N CA -0.553 52.522 53.050 0.042 0.000 0.961 87 N CB 1.506 39.974 38.487 -0.033 0.000 1.186 87 N HN 0.675 nan 8.380 nan 0.000 0.493 88 T N -2.116 112.322 114.554 -0.193 0.000 2.901 88 T HA 0.660 5.010 4.350 -0.000 0.000 0.293 88 T C -1.297 173.167 174.700 -0.394 0.000 1.084 88 T CA -0.639 61.460 62.100 -0.002 0.000 1.008 88 T CB 1.024 70.082 68.868 0.316 0.000 1.170 88 T HN 0.347 nan 8.240 nan 0.000 0.509 89 Y N 0.142 120.595 120.300 0.255 0.000 2.317 89 Y HA 0.549 5.099 4.550 -0.000 0.000 0.325 89 Y C -0.416 175.576 175.900 0.152 0.000 1.066 89 Y CA -0.947 57.224 58.100 0.118 0.000 1.203 89 Y CB 1.404 39.791 38.460 -0.122 0.000 1.127 89 Y HN 0.633 nan 8.280 nan 0.000 0.451 90 I N 1.872 122.528 120.570 0.144 0.000 2.437 90 I HA 0.271 4.441 4.170 -0.000 0.000 0.298 90 I C 0.318 176.529 176.117 0.157 0.000 0.984 90 I CA -0.622 60.636 61.300 -0.070 0.000 1.214 90 I CB 1.594 39.340 38.000 -0.423 0.000 1.365 90 I HN 0.489 nan 8.210 nan 0.000 0.469 91 S N 5.328 121.099 115.700 0.118 0.000 2.525 91 S HA 0.006 4.476 4.470 -0.000 0.000 0.285 91 S C 1.026 175.539 174.600 -0.146 0.000 1.283 91 S CA -0.036 58.092 58.200 -0.119 0.000 1.072 91 S CB 0.508 63.763 63.200 0.090 0.000 0.867 91 S HN 0.704 nan 8.310 nan 0.000 0.492 92 K N 4.601 124.849 120.400 -0.253 0.000 1.973 92 K HA -0.163 4.157 4.320 -0.000 0.000 0.212 92 K C 2.088 178.587 176.600 -0.169 0.000 1.047 92 K CA 1.847 58.024 56.287 -0.183 0.000 0.937 92 K CB -0.381 32.001 32.500 -0.196 0.000 0.721 92 K HN 0.637 nan 8.250 nan 0.000 0.440 93 K N 0.427 120.714 120.400 -0.189 0.000 2.081 93 K HA -0.250 4.069 4.320 -0.000 0.000 0.222 93 K C 1.403 177.806 176.600 -0.329 0.000 1.055 93 K CA 2.352 58.497 56.287 -0.236 0.000 0.954 93 K CB -0.446 31.933 32.500 -0.202 0.000 0.732 93 K HN 0.465 nan 8.250 nan 0.000 0.458 94 H N -0.527 118.439 119.070 -0.174 0.000 2.567 94 H HA 0.251 4.807 4.556 -0.000 0.000 0.294 94 H C 1.515 176.688 175.328 -0.257 0.000 1.050 94 H CA 0.278 56.154 56.048 -0.287 0.000 1.168 94 H CB 0.145 29.672 29.762 -0.392 0.000 1.422 94 H HN 0.435 nan 8.280 nan 0.000 0.562 95 A N 2.108 124.855 122.820 -0.121 0.000 1.893 95 A HA -0.292 4.028 4.320 -0.000 0.000 0.222 95 A C 2.284 179.807 177.584 -0.103 0.000 1.309 95 A CA 2.265 54.237 52.037 -0.108 0.000 0.681 95 A CB -0.302 18.638 19.000 -0.101 0.000 0.842 95 A HN 0.483 nan 8.150 nan 0.000 0.468 96 E N 0.095 120.226 120.200 -0.114 0.000 2.515 96 E HA -0.109 4.241 4.350 -0.000 0.000 0.201 96 E C 1.314 177.861 176.600 -0.088 0.000 1.071 96 E CA 1.417 57.766 56.400 -0.084 0.000 0.880 96 E CB -0.304 29.346 29.700 -0.083 0.000 0.828 96 E HN 0.738 nan 8.360 nan 0.000 0.540 97 K N 0.482 120.781 120.400 -0.169 0.000 2.355 97 K HA 0.071 4.390 4.320 -0.000 0.000 0.198 97 K C -0.590 176.024 176.600 0.023 0.000 1.039 97 K CA 0.122 56.285 56.287 -0.207 0.000 1.075 97 K CB 0.135 32.212 32.500 -0.705 0.000 0.870 97 K HN 0.015 nan 8.250 nan 0.000 0.540 98 N N 0.560 119.283 118.700 0.038 0.000 2.699 98 N HA -0.165 4.575 4.740 -0.000 0.000 0.257 98 N C -1.730 173.948 175.510 0.279 0.000 1.077 98 N CA 0.513 53.607 53.050 0.073 0.000 0.702 98 N CB -0.863 37.759 38.487 0.226 0.000 0.886 98 N HN 0.189 nan 8.380 nan 0.000 0.549 99 W N 1.570 122.805 121.300 -0.108 0.000 2.311 99 W HA 0.465 5.125 4.660 -0.000 0.000 0.317 99 W C 0.095 176.597 176.519 -0.028 0.000 1.065 99 W CA -0.719 56.623 57.345 -0.005 0.000 1.364 99 W CB -0.355 29.087 29.460 -0.029 0.000 1.233 99 W HN 0.076 nan 8.180 nan 0.000 0.409 100 F N 1.649 121.725 119.950 0.209 0.000 2.377 100 F HA 0.344 4.871 4.527 -0.000 0.000 0.328 100 F C 0.736 176.633 175.800 0.162 0.000 1.094 100 F CA -0.964 57.137 58.000 0.168 0.000 1.093 100 F CB 0.498 39.541 39.000 0.071 0.000 1.214 100 F HN -0.258 nan 8.300 nan 0.000 0.518 101 V N 2.012 122.136 119.914 0.350 0.000 2.529 101 V HA 0.448 4.567 4.120 -0.000 0.000 0.292 101 V C 0.510 176.813 176.094 0.349 0.000 1.028 101 V CA 0.179 62.577 62.300 0.163 0.000 1.074 101 V CB 0.003 31.721 31.823 -0.176 0.000 0.958 101 V HN 0.890 nan 8.190 nan 0.000 0.481 102 G N 4.537 113.492 108.800 0.259 0.000 2.733 102 G HA2 0.688 4.647 3.960 -0.000 0.000 0.297 102 G HA3 0.688 4.647 3.960 -0.000 0.000 0.297 102 G C -1.638 173.327 174.900 0.108 0.000 1.422 102 G CA -0.758 44.472 45.100 0.216 0.000 0.942 102 G HN 0.576 nan 8.290 nan 0.000 0.510 103 L N 1.289 122.508 121.223 -0.007 0.000 2.381 103 L HA 0.482 4.821 4.340 -0.000 0.000 0.274 103 L C 0.261 177.038 176.870 -0.155 0.000 0.988 103 L CA -0.942 53.842 54.840 -0.094 0.000 0.824 103 L CB 2.398 44.387 42.059 -0.117 0.000 1.263 103 L HN 0.405 nan 8.230 nan 0.000 0.410 104 K N 1.399 121.709 120.400 -0.149 0.000 2.120 104 K HA 0.138 4.458 4.320 -0.000 0.000 0.245 104 K C 0.880 177.399 176.600 -0.134 0.000 1.024 104 K CA -0.496 55.712 56.287 -0.131 0.000 0.906 104 K CB 1.007 33.442 32.500 -0.108 0.000 1.051 104 K HN 0.440 nan 8.250 nan 0.000 0.491 105 K N 1.433 121.781 120.400 -0.087 0.000 2.218 105 K HA -0.242 4.078 4.320 -0.000 0.000 0.205 105 K C 1.184 177.796 176.600 0.020 0.000 1.046 105 K CA 2.325 58.590 56.287 -0.036 0.000 0.933 105 K CB -0.086 32.391 32.500 -0.038 0.000 0.728 105 K HN 0.599 nan 8.250 nan 0.000 0.454 106 N N -2.067 116.602 118.700 -0.051 0.000 2.392 106 N HA 0.030 4.770 4.740 -0.000 0.000 0.177 106 N C 1.053 176.467 175.510 -0.160 0.000 1.066 106 N CA 0.934 53.961 53.050 -0.039 0.000 0.895 106 N CB 0.777 39.237 38.487 -0.044 0.000 0.988 106 N HN 0.181 nan 8.380 nan 0.000 0.457 107 G N -0.840 107.693 108.800 -0.446 0.000 2.260 107 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.179 107 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.179 107 G C -0.170 174.505 174.900 -0.375 0.000 1.002 107 G CA 0.023 44.637 45.100 -0.810 0.000 0.677 107 G HN 0.601 nan 8.290 nan 0.000 0.486 108 S N 0.367 115.935 115.700 -0.221 0.000 2.565 108 S HA 0.535 5.005 4.470 -0.000 0.000 0.274 108 S C 1.074 175.606 174.600 -0.112 0.000 1.309 108 S CA -0.149 57.975 58.200 -0.128 0.000 1.043 108 S CB 1.555 64.703 63.200 -0.087 0.000 0.939 108 S HN 1.708 nan 8.310 nan 0.000 0.504 109 C N 2.830 122.088 119.300 -0.070 0.000 2.692 109 C HA 0.321 4.781 4.460 -0.000 0.000 0.409 109 C C 0.465 175.422 174.990 -0.055 0.000 1.284 109 C CA -0.368 58.624 59.018 -0.044 0.000 1.909 109 C CB -0.810 26.919 27.740 -0.018 0.000 2.713 109 C HN 0.986 nan 8.230 nan 0.000 0.649 110 K N 2.975 123.347 120.400 -0.047 0.000 2.159 110 K HA 0.415 4.735 4.320 -0.000 0.000 0.266 110 K C 0.163 176.706 176.600 -0.095 0.000 0.975 110 K CA -0.408 55.836 56.287 -0.071 0.000 0.865 110 K CB 0.640 33.099 32.500 -0.068 0.000 1.087 110 K HN 0.824 nan 8.250 nan 0.000 0.446 111 R N 1.671 122.081 120.500 -0.151 0.000 2.594 111 R HA 0.045 4.385 4.340 -0.000 0.000 0.272 111 R C 1.342 177.393 176.300 -0.415 0.000 1.074 111 R CA 0.299 56.246 56.100 -0.255 0.000 1.105 111 R CB 0.713 30.850 30.300 -0.272 0.000 1.008 111 R HN 1.001 nan 8.270 nan 0.000 0.472 112 G N 3.846 112.249 108.800 -0.663 0.000 2.681 112 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.220 112 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.220 112 G C -0.988 173.074 174.900 -1.398 0.000 1.210 112 G CA 0.768 45.147 45.100 -1.201 0.000 0.783 112 G HN 0.510 nan 8.290 nan 0.000 0.609 113 P HA -0.126 nan 4.420 nan 0.000 0.217 113 P C 1.694 178.883 177.300 -0.184 0.000 1.148 113 P CA 1.253 64.068 63.100 -0.476 0.000 0.834 113 P CB -0.007 31.515 31.700 -0.297 0.000 0.783 114 R N -1.314 119.050 120.500 -0.227 0.000 2.334 114 R HA 0.110 4.450 4.340 -0.000 0.000 0.216 114 R C 0.637 176.904 176.300 -0.055 0.000 0.905 114 R CA 0.360 56.400 56.100 -0.101 0.000 1.064 114 R CB -0.705 29.534 30.300 -0.101 0.000 1.046 114 R HN 0.287 nan 8.270 nan 0.000 0.508 115 T N -0.795 113.725 114.554 -0.056 0.000 2.870 115 T HA 0.165 4.515 4.350 -0.000 0.000 0.300 115 T C -0.121 174.672 174.700 0.155 0.000 0.989 115 T CA -0.175 61.951 62.100 0.043 0.000 1.139 115 T CB 1.378 70.357 68.868 0.185 0.000 0.920 115 T HN 0.242 nan 8.240 nan 0.000 0.537 116 H N 1.560 120.546 119.070 -0.140 0.000 3.012 116 H HA 0.263 4.819 4.556 -0.000 0.000 0.367 116 H C -0.807 174.315 175.328 -0.343 0.000 1.211 116 H CA -1.123 54.854 56.048 -0.119 0.000 1.139 116 H CB 1.364 31.142 29.762 0.027 0.000 1.838 116 H HN 0.683 nan 8.280 nan 0.000 0.550 117 Y N 0.644 120.511 120.300 -0.722 0.000 2.641 117 Y HA 0.047 4.597 4.550 -0.000 0.000 0.351 117 Y C 1.901 177.501 175.900 -0.499 0.000 1.269 117 Y CA 1.832 59.566 58.100 -0.610 0.000 1.485 117 Y CB 0.140 38.330 38.460 -0.451 0.000 1.364 117 Y HN 0.982 nan 8.280 nan 0.000 0.651 118 G N -0.200 108.516 108.800 -0.140 0.000 2.270 118 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.268 118 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.268 118 G C 0.206 175.022 174.900 -0.139 0.000 0.982 118 G CA 0.318 45.349 45.100 -0.114 0.000 0.628 118 G HN 0.605 nan 8.290 nan 0.000 0.544 119 Q N 0.255 119.936 119.800 -0.198 0.000 2.289 119 Q HA 0.286 4.626 4.340 -0.000 0.000 0.273 119 Q C 1.362 177.223 176.000 -0.231 0.000 1.029 119 Q CA -0.076 55.611 55.803 -0.193 0.000 0.896 119 Q CB 0.689 29.295 28.738 -0.221 0.000 1.182 119 Q HN 0.307 nan 8.270 nan 0.000 0.385 120 K N 1.854 122.129 120.400 -0.208 0.000 2.365 120 K HA -0.089 4.231 4.320 -0.000 0.000 0.199 120 K C 1.510 177.923 176.600 -0.312 0.000 1.045 120 K CA 0.754 56.883 56.287 -0.264 0.000 0.962 120 K CB 0.126 32.489 32.500 -0.229 0.000 0.759 120 K HN 0.666 nan 8.250 nan 0.000 0.469 121 A N 1.554 124.219 122.820 -0.259 0.000 2.125 121 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 121 A C 1.842 179.270 177.584 -0.261 0.000 1.156 121 A CA 1.021 52.905 52.037 -0.255 0.000 0.671 121 A CB -0.570 18.328 19.000 -0.169 0.000 0.794 121 A HN 0.473 nan 8.150 nan 0.000 0.459 122 I N -3.803 116.612 120.570 -0.259 0.000 3.956 122 I HA 0.336 4.505 4.170 -0.000 0.000 0.333 122 I C -0.249 175.849 176.117 -0.032 0.000 1.302 122 I CA -0.209 61.025 61.300 -0.110 0.000 1.122 122 I CB 0.043 37.815 38.000 -0.380 0.000 1.013 122 I HN -0.055 nan 8.210 nan 0.000 0.405 123 L N 2.547 123.593 121.223 -0.295 0.000 2.261 123 L HA 0.419 4.759 4.340 -0.000 0.000 0.289 123 L C -1.107 175.568 176.870 -0.325 0.000 1.059 123 L CA -0.155 54.534 54.840 -0.251 0.000 0.816 123 L CB 0.473 42.203 42.059 -0.548 0.000 1.191 123 L HN 0.044 nan 8.230 nan 0.000 0.431 124 F N 3.680 123.722 119.950 0.154 0.000 2.495 124 F HA 0.439 4.966 4.527 -0.000 0.000 0.327 124 F C -0.135 175.904 175.800 0.399 0.000 1.103 124 F CA -0.769 57.383 58.000 0.252 0.000 0.949 124 F CB 1.760 40.940 39.000 0.300 0.000 1.142 124 F HN 0.178 nan 8.300 nan 0.000 0.457 125 L N 5.767 127.346 121.223 0.594 0.000 2.287 125 L HA 0.556 4.896 4.340 -0.000 0.000 0.287 125 L C -2.445 174.672 176.870 0.413 0.000 1.022 125 L CA -3.049 52.071 54.840 0.466 0.000 0.814 125 L CB 1.122 43.454 42.059 0.455 0.000 1.217 125 L HN 0.261 nan 8.230 nan 0.000 0.420 126 P HA 0.222 nan 4.420 nan 0.000 0.271 126 P C -0.960 176.457 177.300 0.195 0.000 1.233 126 P CA -0.235 63.015 63.100 0.251 0.000 0.764 126 P CB 0.704 32.524 31.700 0.199 0.000 0.825 127 L N 6.858 128.201 121.223 0.200 0.000 2.319 127 L HA 0.656 4.996 4.340 -0.000 0.000 0.267 127 L C -2.350 174.570 176.870 0.084 0.000 1.011 127 L CA -2.748 52.181 54.840 0.148 0.000 0.818 127 L CB 1.362 43.550 42.059 0.215 0.000 1.316 127 L HN 0.194 nan 8.230 nan 0.000 0.432 128 P HA 0.356 nan 4.420 nan 0.000 0.278 128 P C -1.326 175.963 177.300 -0.019 0.000 1.238 128 P CA -0.308 62.800 63.100 0.014 0.000 0.794 128 P CB 1.359 33.062 31.700 0.005 0.000 0.955 129 V N 1.889 121.783 119.914 -0.033 0.000 2.789 129 V HA 0.671 4.791 4.120 -0.000 0.000 0.311 129 V C -0.558 175.516 176.094 -0.033 0.000 1.073 129 V CA 0.019 62.285 62.300 -0.056 0.000 0.921 129 V CB 1.402 33.171 31.823 -0.090 0.000 1.009 129 V HN 0.809 nan 8.190 nan 0.000 0.426 130 S N 0.000 115.681 115.700 -0.031 0.000 2.498 130 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 130 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 130 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 130 S HN 0.000 nan 8.310 nan 0.000 0.517