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 1z9c_1_D DATA FIRST_RESID 8 DATA SEQUENCE MKLENQLSFL LYASSREMTK QYKPLLDKLN ITYPQYLALL LLWEHETLTV DATA SEQUENCE KKMGEQLYLD SGTLTPMLKR MEQQGLITRK RSEEDERSVL ISLTEDGALL DATA SEQUENCE KEKAVDIPGT ILGLSKQSGE DLKQLKSALY TLLETLH 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.263 176.300 -0.061 0.000 1.140 8 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 8 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 9 K N 0.886 121.249 120.400 -0.062 0.000 2.237 9 K HA 0.224 4.544 4.320 0.000 0.000 0.270 9 K C 0.984 177.502 176.600 -0.136 0.000 1.015 9 K CA -0.258 55.978 56.287 -0.086 0.000 0.949 9 K CB 0.969 33.432 32.500 -0.063 0.000 0.976 9 K HN 0.270 nan 8.250 nan 0.000 0.472 10 L N 3.701 124.797 121.223 -0.212 0.000 1.963 10 L HA -0.250 4.090 4.340 0.000 0.000 0.220 10 L C 1.943 178.540 176.870 -0.456 0.000 1.076 10 L CA 2.027 56.619 54.840 -0.413 0.000 0.772 10 L CB -0.581 41.161 42.059 -0.529 0.000 0.892 10 L HN 0.837 nan 8.230 nan 0.000 0.435 11 E N -1.016 119.016 120.200 -0.280 0.000 2.510 11 E HA -0.174 4.176 4.350 0.000 0.000 0.202 11 E C 0.935 177.563 176.600 0.048 0.000 1.072 11 E CA 0.727 57.118 56.400 -0.015 0.000 0.883 11 E CB -0.887 28.859 29.700 0.076 0.000 0.818 11 E HN 0.596 nan 8.360 nan 0.000 0.548 12 N N 1.194 119.881 118.700 -0.021 0.000 2.383 12 N HA -0.003 4.737 4.740 0.000 0.000 0.192 12 N C -0.078 175.444 175.510 0.021 0.000 1.141 12 N CA 0.340 53.393 53.050 0.005 0.000 0.851 12 N CB 0.289 38.766 38.487 -0.017 0.000 0.976 12 N HN 0.180 nan 8.380 nan 0.000 0.465 13 Q N 0.344 120.170 119.800 0.043 0.000 2.274 13 Q HA 0.192 4.532 4.340 0.000 0.000 0.260 13 Q C 1.014 177.090 176.000 0.127 0.000 0.974 13 Q CA -0.530 55.312 55.803 0.064 0.000 0.876 13 Q CB 2.185 30.948 28.738 0.042 0.000 1.297 13 Q HN 0.045 nan 8.270 nan 0.000 0.446 14 L N 2.603 123.875 121.223 0.081 0.000 2.131 14 L HA -0.148 4.192 4.340 0.000 0.000 0.206 14 L C 1.942 178.858 176.870 0.076 0.000 1.087 14 L CA 2.124 57.007 54.840 0.071 0.000 0.767 14 L CB -0.452 41.629 42.059 0.037 0.000 0.917 14 L HN 0.753 nan 8.230 nan 0.000 0.441 15 S N -0.982 114.763 115.700 0.075 0.000 2.399 15 S HA -0.265 4.205 4.470 0.000 0.000 0.231 15 S C 2.064 176.734 174.600 0.117 0.000 1.022 15 S CA 1.388 59.627 58.200 0.065 0.000 0.983 15 S CB -1.304 61.917 63.200 0.034 0.000 0.803 15 S HN 0.533 nan 8.310 nan 0.000 0.480 16 F N 2.083 122.031 119.950 -0.002 0.000 2.206 16 F HA 0.263 4.790 4.527 0.000 0.000 0.298 16 F C 1.815 177.677 175.800 0.104 0.000 1.090 16 F CA 0.778 58.799 58.000 0.036 0.000 1.323 16 F CB -0.165 38.833 39.000 -0.003 0.000 1.028 16 F HN 0.113 nan 8.300 nan 0.000 0.492 17 L N 0.037 121.299 121.223 0.066 0.000 2.275 17 L HA -0.179 4.161 4.340 0.000 0.000 0.215 17 L C 2.165 178.978 176.870 -0.096 0.000 1.119 17 L CA 0.680 55.485 54.840 -0.058 0.000 0.790 17 L CB -0.528 41.560 42.059 0.048 0.000 0.919 17 L HN 0.281 nan 8.230 nan 0.000 0.443 18 L N -1.850 119.349 121.223 -0.039 0.000 2.049 18 L HA -0.202 4.138 4.340 0.000 0.000 0.203 18 L C 2.574 179.414 176.870 -0.051 0.000 1.074 18 L CA 1.153 55.969 54.840 -0.040 0.000 0.749 18 L CB -0.709 41.345 42.059 -0.009 0.000 0.907 18 L HN 0.147 nan 8.230 nan 0.000 0.439 19 Y N 1.203 121.395 120.300 -0.180 0.000 2.053 19 Y HA -0.348 4.203 4.550 0.000 0.000 0.277 19 Y C 2.514 178.247 175.900 -0.280 0.000 1.159 19 Y CA 1.903 59.886 58.100 -0.195 0.000 1.125 19 Y CB -0.262 38.112 38.460 -0.144 0.000 0.969 19 Y HN 0.093 nan 8.280 nan 0.000 0.492 20 A N -1.127 121.456 122.820 -0.396 0.000 2.015 20 A HA -0.132 4.188 4.320 0.000 0.000 0.219 20 A C 2.410 179.793 177.584 -0.336 0.000 1.163 20 A CA 1.645 53.386 52.037 -0.493 0.000 0.646 20 A CB -1.165 17.423 19.000 -0.687 0.000 0.806 20 A HN 0.558 nan 8.150 nan 0.000 0.448 21 S N -0.788 114.751 115.700 -0.268 0.000 2.371 21 S HA -0.116 4.354 4.470 0.000 0.000 0.224 21 S C 2.309 176.801 174.600 -0.179 0.000 1.029 21 S CA 1.817 59.909 58.200 -0.181 0.000 0.978 21 S CB -0.421 62.700 63.200 -0.131 0.000 0.833 21 S HN 0.586 nan 8.310 nan 0.000 0.466 22 S N 1.091 116.671 115.700 -0.201 0.000 2.355 22 S HA -0.032 4.438 4.470 0.000 0.000 0.222 22 S C 2.114 176.552 174.600 -0.270 0.000 1.031 22 S CA 0.877 58.949 58.200 -0.214 0.000 0.993 22 S CB -0.434 62.657 63.200 -0.181 0.000 0.859 22 S HN 0.622 nan 8.310 nan 0.000 0.453 23 R N 0.754 121.069 120.500 -0.308 0.000 2.073 23 R HA -0.022 4.318 4.340 0.000 0.000 0.234 23 R C 2.264 178.428 176.300 -0.227 0.000 1.134 23 R CA 1.436 57.357 56.100 -0.297 0.000 0.952 23 R CB -0.540 29.532 30.300 -0.379 0.000 0.850 23 R HN 0.416 nan 8.270 nan 0.000 0.433 24 E N 0.429 120.506 120.200 -0.204 0.000 2.209 24 E HA -0.157 4.193 4.350 0.000 0.000 0.196 24 E C 1.933 178.471 176.600 -0.103 0.000 0.993 24 E CA 0.929 57.248 56.400 -0.136 0.000 0.819 24 E CB -0.068 29.559 29.700 -0.122 0.000 0.745 24 E HN 0.238 nan 8.360 nan 0.000 0.477 25 M N 0.057 119.581 119.600 -0.127 0.000 2.123 25 M HA -0.069 4.411 4.480 0.000 0.000 0.263 25 M C 2.106 178.365 176.300 -0.067 0.000 1.069 25 M CA 1.208 56.469 55.300 -0.066 0.000 1.133 25 M CB -0.973 31.567 32.600 -0.100 0.000 1.356 25 M HN -0.017 nan 8.290 nan 0.000 0.415 26 T N 0.312 114.697 114.554 -0.282 0.000 2.778 26 T HA -0.190 4.160 4.350 0.000 0.000 0.269 26 T C 1.899 176.543 174.700 -0.092 0.000 1.050 26 T CA 1.332 63.215 62.100 -0.362 0.000 1.137 26 T CB -0.098 68.541 68.868 -0.382 0.000 0.860 26 T HN 0.347 nan 8.240 nan 0.000 0.468 27 K N 0.416 120.776 120.400 -0.068 0.000 2.057 27 K HA -0.100 4.220 4.320 0.000 0.000 0.207 27 K C 2.562 179.173 176.600 0.019 0.000 1.049 27 K CA 0.951 57.223 56.287 -0.026 0.000 0.931 27 K CB 0.003 32.475 32.500 -0.045 0.000 0.714 27 K HN 0.189 nan 8.250 nan 0.000 0.440 28 Q N -0.500 119.322 119.800 0.038 0.000 2.181 28 Q HA -0.188 4.152 4.340 0.000 0.000 0.205 28 Q C 1.910 177.926 176.000 0.028 0.000 0.980 28 Q CA 1.551 57.366 55.803 0.021 0.000 0.862 28 Q CB -0.309 28.431 28.738 0.004 0.000 0.905 28 Q HN 0.451 nan 8.270 nan 0.000 0.429 29 Y N 0.851 121.112 120.300 -0.065 0.000 2.220 29 Y HA -0.186 4.365 4.550 0.000 0.000 0.291 29 Y C 2.737 178.613 175.900 -0.041 0.000 1.129 29 Y CA 1.725 59.799 58.100 -0.044 0.000 1.161 29 Y CB -0.676 37.778 38.460 -0.011 0.000 0.997 29 Y HN 0.166 nan 8.280 nan 0.000 0.522 30 K N 0.437 120.917 120.400 0.134 0.000 2.097 30 K HA -0.244 4.077 4.320 0.000 0.000 0.214 30 K C -0.211 176.409 176.600 0.034 0.000 1.052 30 K CA 2.406 58.733 56.287 0.067 0.000 0.932 30 K CB -2.555 29.965 32.500 0.034 0.000 0.716 30 K HN 0.311 nan 8.250 nan 0.000 0.455 31 P HA -0.052 nan 4.420 nan 0.000 0.216 31 P C 1.780 179.070 177.300 -0.016 0.000 1.153 31 P CA 2.101 65.198 63.100 -0.006 0.000 0.848 31 P CB -0.107 31.583 31.700 -0.018 0.000 0.787 32 L N -1.713 119.492 121.223 -0.031 0.000 2.270 32 L HA 0.051 4.392 4.340 0.000 0.000 0.210 32 L C 2.255 179.100 176.870 -0.042 0.000 1.104 32 L CA 1.467 56.275 54.840 -0.053 0.000 0.804 32 L CB -2.024 39.969 42.059 -0.111 0.000 0.937 32 L HN -0.051 nan 8.230 nan 0.000 0.450 33 L N -0.729 120.485 121.223 -0.014 0.000 2.240 33 L HA -0.060 4.280 4.340 0.000 0.000 0.211 33 L C 2.361 179.235 176.870 0.008 0.000 1.106 33 L CA 1.349 56.180 54.840 -0.016 0.000 0.793 33 L CB -1.166 40.910 42.059 0.027 0.000 0.927 33 L HN 0.458 nan 8.230 nan 0.000 0.446 34 D N 0.885 121.293 120.400 0.014 0.000 2.144 34 D HA -0.162 4.478 4.640 0.000 0.000 0.199 34 D C 2.272 178.580 176.300 0.014 0.000 0.984 34 D CA 1.661 55.671 54.000 0.016 0.000 0.834 34 D CB 0.142 40.949 40.800 0.013 0.000 0.955 34 D HN 0.287 nan 8.370 nan 0.000 0.465 35 K N 0.848 121.251 120.400 0.006 0.000 2.281 35 K HA -0.074 4.246 4.320 0.000 0.000 0.203 35 K C 2.045 178.656 176.600 0.019 0.000 1.046 35 K CA 0.929 57.220 56.287 0.007 0.000 0.938 35 K CB -0.876 31.622 32.500 -0.004 0.000 0.737 35 K HN 0.311 nan 8.250 nan 0.000 0.458 36 L N -1.135 120.104 121.223 0.027 0.000 2.693 36 L HA 0.237 4.577 4.340 0.000 0.000 0.235 36 L C 0.519 177.422 176.870 0.055 0.000 1.127 36 L CA -0.127 54.746 54.840 0.054 0.000 0.914 36 L CB -0.130 41.978 42.059 0.082 0.000 1.193 36 L HN 0.516 nan 8.230 nan 0.000 0.502 37 N N 1.638 120.361 118.700 0.039 0.000 2.780 37 N HA -0.164 4.576 4.740 0.000 0.000 0.248 37 N C -0.388 175.145 175.510 0.039 0.000 1.102 37 N CA 0.451 53.523 53.050 0.035 0.000 0.697 37 N CB -0.487 38.021 38.487 0.035 0.000 1.028 37 N HN 0.552 nan 8.380 nan 0.000 0.554 38 I N -3.675 116.921 120.570 0.043 0.000 3.145 38 I HA 0.636 4.806 4.170 0.000 0.000 0.313 38 I C 0.568 176.717 176.117 0.054 0.000 1.122 38 I CA -0.722 60.606 61.300 0.048 0.000 0.987 38 I CB 2.082 40.120 38.000 0.064 0.000 1.236 38 I HN -0.049 nan 8.210 nan 0.000 0.453 39 T N -1.165 113.424 114.554 0.060 0.000 2.923 39 T HA 0.296 4.646 4.350 0.000 0.000 0.281 39 T C 0.619 175.397 174.700 0.131 0.000 0.995 39 T CA -0.201 61.948 62.100 0.082 0.000 0.985 39 T CB 1.249 70.152 68.868 0.059 0.000 1.114 39 T HN 0.733 nan 8.240 nan 0.000 0.548 40 Y N 1.841 122.150 120.300 0.016 0.000 2.200 40 Y HA 0.136 4.686 4.550 0.000 0.000 0.290 40 Y C -1.095 174.828 175.900 0.037 0.000 1.137 40 Y CA 1.018 59.130 58.100 0.020 0.000 1.163 40 Y CB -1.517 36.878 38.460 -0.107 0.000 0.988 40 Y HN 0.489 nan 8.280 nan 0.000 0.518 41 P HA -0.181 nan 4.420 nan 0.000 0.215 41 P C 1.261 178.466 177.300 -0.158 0.000 1.153 41 P CA 2.408 65.423 63.100 -0.141 0.000 0.853 41 P CB -0.077 31.607 31.700 -0.026 0.000 0.788 42 Q N -1.712 118.041 119.800 -0.078 0.000 2.050 42 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 42 Q C 2.185 178.113 176.000 -0.119 0.000 0.980 42 Q CA 1.466 57.219 55.803 -0.083 0.000 0.840 42 Q CB -0.967 27.753 28.738 -0.031 0.000 0.898 42 Q HN 0.338 nan 8.270 nan 0.000 0.424 43 Y N 1.695 121.865 120.300 -0.217 0.000 2.014 43 Y HA -0.356 4.195 4.550 0.000 0.000 0.272 43 Y C 2.057 177.750 175.900 -0.345 0.000 1.164 43 Y CA 1.480 59.435 58.100 -0.241 0.000 1.114 43 Y CB -0.238 38.137 38.460 -0.142 0.000 0.961 43 Y HN 0.037 nan 8.280 nan 0.000 0.489 44 L N 0.168 121.052 121.223 -0.565 0.000 2.021 44 L HA -0.362 3.978 4.340 0.000 0.000 0.215 44 L C 2.853 179.454 176.870 -0.448 0.000 1.074 44 L CA 1.452 55.916 54.840 -0.628 0.000 0.760 44 L CB -1.074 40.647 42.059 -0.564 0.000 0.889 44 L HN 0.486 nan 8.230 nan 0.000 0.433 45 A N -0.653 121.962 122.820 -0.342 0.000 2.019 45 A HA -0.165 4.155 4.320 0.000 0.000 0.219 45 A C 2.131 179.487 177.584 -0.381 0.000 1.164 45 A CA 1.203 53.071 52.037 -0.282 0.000 0.644 45 A CB -0.367 18.509 19.000 -0.205 0.000 0.805 45 A HN 0.263 nan 8.150 nan 0.000 0.449 46 L N -0.233 120.662 121.223 -0.547 0.000 1.988 46 L HA -0.116 4.224 4.340 0.000 0.000 0.207 46 L C 2.555 178.871 176.870 -0.923 0.000 1.071 46 L CA 1.498 55.762 54.840 -0.959 0.000 0.744 46 L CB -1.556 39.677 42.059 -1.378 0.000 0.893 46 L HN 0.391 nan 8.230 nan 0.000 0.433 47 L N -0.969 119.849 121.223 -0.677 0.000 2.103 47 L HA -0.314 4.027 4.340 0.000 0.000 0.215 47 L C 2.583 179.373 176.870 -0.134 0.000 1.080 47 L CA 1.323 56.012 54.840 -0.252 0.000 0.764 47 L CB -0.539 41.329 42.059 -0.318 0.000 0.890 47 L HN 0.312 nan 8.230 nan 0.000 0.435 48 L N -1.302 119.796 121.223 -0.209 0.000 2.072 48 L HA -0.201 4.139 4.340 0.000 0.000 0.205 48 L C 2.479 179.312 176.870 -0.062 0.000 1.079 48 L CA 0.631 55.402 54.840 -0.115 0.000 0.752 48 L CB -0.235 41.750 42.059 -0.123 0.000 0.906 48 L HN 0.243 nan 8.230 nan 0.000 0.436 49 L N -1.085 120.047 121.223 -0.151 0.000 2.093 49 L HA -0.163 4.177 4.340 0.000 0.000 0.208 49 L C 1.879 178.794 176.870 0.075 0.000 1.085 49 L CA 1.439 56.227 54.840 -0.085 0.000 0.755 49 L CB -0.853 41.076 42.059 -0.217 0.000 0.904 49 L HN 0.336 nan 8.230 nan 0.000 0.435 50 W N 0.407 121.712 121.300 0.009 0.000 3.109 50 W HA 0.011 4.671 4.660 0.000 0.000 0.242 50 W C 0.851 177.381 176.519 0.019 0.000 1.318 50 W CA 0.312 57.667 57.345 0.017 0.000 1.491 50 W CB -0.782 28.686 29.460 0.013 0.000 1.120 50 W HN 0.369 nan 8.180 nan 0.000 0.715 51 E N -1.051 119.275 120.200 0.210 0.000 2.945 51 E HA 0.026 4.376 4.350 0.000 0.000 0.196 51 E C -0.719 175.974 176.600 0.155 0.000 0.965 51 E CA 0.056 56.530 56.400 0.124 0.000 1.270 51 E CB 0.296 30.020 29.700 0.040 0.000 1.045 51 E HN -0.040 nan 8.360 nan 0.000 0.474 52 H N -0.326 118.775 119.070 0.051 0.000 5.344 52 H HA 0.084 4.640 4.556 0.000 0.000 0.763 52 H C 0.777 176.117 175.328 0.021 0.000 1.853 52 H CA 0.318 56.380 56.048 0.023 0.000 1.447 52 H CB -0.602 29.160 29.762 0.001 0.000 3.938 52 H HN 0.179 nan 8.280 nan 0.000 0.697 53 E N 0.456 120.714 120.200 0.098 0.000 2.517 53 E HA -0.275 4.076 4.350 0.000 0.000 0.251 53 E C 1.165 177.764 176.600 -0.003 0.000 0.990 53 E CA 2.406 58.834 56.400 0.046 0.000 1.133 53 E CB -0.947 28.766 29.700 0.021 0.000 1.088 53 E HN 0.546 nan 8.360 nan 0.000 0.516 54 T N -0.717 113.801 114.554 -0.060 0.000 2.913 54 T HA 0.527 4.877 4.350 0.000 0.000 0.287 54 T C -0.500 174.135 174.700 -0.108 0.000 1.008 54 T CA 0.195 62.252 62.100 -0.072 0.000 1.067 54 T CB 0.781 69.605 68.868 -0.074 0.000 0.996 54 T HN 1.062 nan 8.240 nan 0.000 0.513 55 L N 2.857 124.039 121.223 -0.069 0.000 2.724 55 L HA 0.551 4.891 4.340 0.000 0.000 0.258 55 L C -0.153 176.693 176.870 -0.039 0.000 0.967 55 L CA -0.226 54.583 54.840 -0.051 0.000 0.891 55 L CB 1.939 43.996 42.059 -0.003 0.000 1.456 55 L HN 0.970 nan 8.230 nan 0.000 0.416 56 T N -0.020 114.515 114.554 -0.031 0.000 2.913 56 T HA 0.471 4.821 4.350 0.000 0.000 0.287 56 T C 1.282 175.963 174.700 -0.031 0.000 1.008 56 T CA -0.193 61.889 62.100 -0.030 0.000 1.067 56 T CB 1.246 70.098 68.868 -0.027 0.000 0.996 56 T HN 0.409 nan 8.240 nan 0.000 0.513 57 V N 2.741 122.637 119.914 -0.031 0.000 2.231 57 V HA -0.158 3.963 4.120 0.000 0.000 0.248 57 V C 3.295 179.367 176.094 -0.035 0.000 1.054 57 V CA 2.831 65.111 62.300 -0.033 0.000 1.015 57 V CB -1.802 30.004 31.823 -0.028 0.000 0.638 57 V HN 1.157 nan 8.190 nan 0.000 0.444 58 K N 0.443 120.825 120.400 -0.031 0.000 2.001 58 K HA -0.361 3.959 4.320 0.000 0.000 0.223 58 K C 2.165 178.740 176.600 -0.042 0.000 1.055 58 K CA 2.750 59.018 56.287 -0.033 0.000 0.965 58 K CB -1.126 31.358 32.500 -0.026 0.000 0.730 58 K HN 0.553 nan 8.250 nan 0.000 0.449 59 K N -0.443 119.936 120.400 -0.035 0.000 2.059 59 K HA -0.126 4.194 4.320 0.000 0.000 0.212 59 K C 2.465 179.032 176.600 -0.055 0.000 1.050 59 K CA 2.204 58.469 56.287 -0.037 0.000 0.927 59 K CB -0.249 32.245 32.500 -0.011 0.000 0.714 59 K HN 0.468 nan 8.250 nan 0.000 0.447 60 M N -0.329 119.241 119.600 -0.051 0.000 2.080 60 M HA -0.134 4.346 4.480 0.000 0.000 0.260 60 M C 2.047 178.296 176.300 -0.084 0.000 1.068 60 M CA 2.025 57.285 55.300 -0.067 0.000 1.109 60 M CB -0.489 32.073 32.600 -0.063 0.000 1.342 60 M HN 0.448 nan 8.290 nan 0.000 0.405 61 G N -0.034 108.723 108.800 -0.072 0.000 2.491 61 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 61 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 61 G C 1.190 176.017 174.900 -0.121 0.000 1.180 61 G CA 1.305 46.360 45.100 -0.074 0.000 0.774 61 G HN 0.579 nan 8.290 nan 0.000 0.562 62 E N 0.116 120.235 120.200 -0.135 0.000 2.118 62 E HA -0.168 4.182 4.350 0.000 0.000 0.195 62 E C 2.734 179.120 176.600 -0.355 0.000 0.992 62 E CA 1.115 57.389 56.400 -0.210 0.000 0.804 62 E CB -0.063 29.552 29.700 -0.142 0.000 0.741 62 E HN 0.442 nan 8.360 nan 0.000 0.458 63 Q N -0.040 119.612 119.800 -0.247 0.000 2.123 63 Q HA -0.069 4.271 4.340 0.000 0.000 0.199 63 Q C 1.807 177.664 176.000 -0.237 0.000 0.966 63 Q CA 0.882 56.542 55.803 -0.239 0.000 0.845 63 Q CB -0.005 28.658 28.738 -0.126 0.000 0.907 63 Q HN 0.262 nan 8.270 nan 0.000 0.439 64 L N -0.507 120.622 121.223 -0.156 0.000 2.653 64 L HA 0.118 4.458 4.340 0.000 0.000 0.231 64 L C -0.396 176.533 176.870 0.099 0.000 1.153 64 L CA -0.020 54.811 54.840 -0.015 0.000 0.933 64 L CB -0.735 41.300 42.059 -0.039 0.000 1.175 64 L HN 0.082 nan 8.230 nan 0.000 0.473 65 Y N -1.717 118.574 120.300 -0.015 0.000 3.396 65 Y HA -0.314 4.236 4.550 0.000 0.000 0.214 65 Y C 0.697 176.590 175.900 -0.012 0.000 1.203 65 Y CA 0.240 58.335 58.100 -0.008 0.000 1.401 65 Y CB -2.098 36.360 38.460 -0.003 0.000 1.409 65 Y HN 0.186 nan 8.280 nan 0.000 0.594 66 L N -0.338 120.910 121.223 0.042 0.000 2.670 66 L HA 0.689 5.029 4.340 0.000 0.000 0.251 66 L C 0.277 177.148 176.870 0.003 0.000 1.548 66 L CA -0.618 54.239 54.840 0.029 0.000 1.643 66 L CB 1.187 43.251 42.059 0.008 0.000 2.174 66 L HN 0.181 nan 8.230 nan 0.000 0.585 67 D N -1.789 118.609 120.400 -0.004 0.000 2.809 67 D HA 0.067 4.707 4.640 0.000 0.000 0.336 67 D C -1.044 175.250 176.300 -0.010 0.000 1.367 67 D CA -0.449 53.545 54.000 -0.009 0.000 0.815 67 D CB 1.306 42.105 40.800 -0.001 0.000 1.381 67 D HN 0.273 nan 8.370 nan 0.000 0.471 68 S N -2.124 113.569 115.700 -0.011 0.000 2.587 68 S HA 0.466 4.936 4.470 0.000 0.000 0.260 68 S C 1.405 176.001 174.600 -0.006 0.000 1.353 68 S CA 2.061 60.255 58.200 -0.010 0.000 0.995 68 S CB -0.123 63.071 63.200 -0.009 0.000 0.912 68 S HN 1.437 nan 8.310 nan 0.000 0.568 69 G N 1.293 110.090 108.800 -0.005 0.000 2.812 69 G HA2 -0.288 3.673 3.960 0.000 0.000 0.219 69 G HA3 -0.288 3.673 3.960 0.000 0.000 0.219 69 G C 1.130 176.030 174.900 -0.001 0.000 1.275 69 G CA 0.820 45.919 45.100 -0.002 0.000 0.769 69 G HN 0.733 nan 8.290 nan 0.000 0.527 70 T N 1.267 115.820 114.554 -0.002 0.000 2.866 70 T HA 0.294 4.645 4.350 0.000 0.000 0.250 70 T C 2.502 177.197 174.700 -0.009 0.000 1.033 70 T CA 1.270 63.369 62.100 -0.002 0.000 1.145 70 T CB -0.119 68.750 68.868 0.002 0.000 0.866 70 T HN 0.264 nan 8.240 nan 0.000 0.434 71 L N 0.980 122.194 121.223 -0.015 0.000 2.093 71 L HA -0.088 4.252 4.340 0.000 0.000 0.208 71 L C 2.867 179.724 176.870 -0.021 0.000 1.085 71 L CA 1.074 55.900 54.840 -0.023 0.000 0.755 71 L CB -1.130 40.912 42.059 -0.030 0.000 0.904 71 L HN 0.298 nan 8.230 nan 0.000 0.435 72 T N 0.290 114.835 114.554 -0.016 0.000 2.607 72 T HA -0.153 4.197 4.350 0.000 0.000 0.267 72 T C -0.350 174.342 174.700 -0.013 0.000 1.049 72 T CA 1.886 63.977 62.100 -0.014 0.000 1.162 72 T CB -1.212 67.649 68.868 -0.010 0.000 0.863 72 T HN 0.241 nan 8.240 nan 0.000 0.424 73 P HA -0.040 nan 4.420 nan 0.000 0.214 73 P C 1.804 179.098 177.300 -0.010 0.000 1.163 73 P CA 1.000 64.095 63.100 -0.008 0.000 0.883 73 P CB -0.183 31.514 31.700 -0.004 0.000 0.788 74 M N -1.175 118.417 119.600 -0.013 0.000 2.082 74 M HA -0.193 4.287 4.480 0.000 0.000 0.258 74 M C 1.492 177.777 176.300 -0.024 0.000 1.069 74 M CA 1.977 57.266 55.300 -0.018 0.000 1.102 74 M CB -0.624 31.961 32.600 -0.025 0.000 1.336 74 M HN -0.146 nan 8.290 nan 0.000 0.404 75 L N 1.170 122.376 121.223 -0.028 0.000 2.201 75 L HA -0.122 4.218 4.340 0.000 0.000 0.212 75 L C 2.961 179.818 176.870 -0.022 0.000 1.105 75 L CA 2.253 57.075 54.840 -0.031 0.000 0.775 75 L CB -1.684 40.355 42.059 -0.033 0.000 0.913 75 L HN 0.376 nan 8.230 nan 0.000 0.440 76 K N -0.344 120.046 120.400 -0.016 0.000 2.155 76 K HA -0.111 4.209 4.320 0.000 0.000 0.203 76 K C 2.288 178.884 176.600 -0.008 0.000 1.052 76 K CA 1.302 57.583 56.287 -0.011 0.000 0.948 76 K CB -0.624 31.871 32.500 -0.008 0.000 0.728 76 K HN 0.342 nan 8.250 nan 0.000 0.448 77 R N -0.593 119.902 120.500 -0.008 0.000 2.062 77 R HA 0.117 4.458 4.340 0.000 0.000 0.229 77 R C 2.736 179.033 176.300 -0.004 0.000 1.128 77 R CA 1.701 57.798 56.100 -0.004 0.000 0.960 77 R CB -0.380 29.919 30.300 -0.003 0.000 0.855 77 R HN 0.411 nan 8.270 nan 0.000 0.432 78 M N 0.327 119.921 119.600 -0.011 0.000 2.080 78 M HA -0.227 4.253 4.480 0.000 0.000 0.260 78 M C 2.330 178.627 176.300 -0.006 0.000 1.068 78 M CA 1.730 57.023 55.300 -0.012 0.000 1.109 78 M CB -0.333 32.249 32.600 -0.029 0.000 1.342 78 M HN 0.201 nan 8.290 nan 0.000 0.405 79 E N 0.596 120.791 120.200 -0.009 0.000 2.049 79 E HA -0.284 4.066 4.350 0.000 0.000 0.198 79 E C 1.924 178.525 176.600 0.002 0.000 1.007 79 E CA 1.701 58.098 56.400 -0.004 0.000 0.809 79 E CB -0.068 29.628 29.700 -0.007 0.000 0.749 79 E HN 0.558 nan 8.360 nan 0.000 0.450 80 Q N -0.186 119.614 119.800 0.001 0.000 2.234 80 Q HA -0.181 4.159 4.340 0.000 0.000 0.206 80 Q C 1.845 177.850 176.000 0.008 0.000 0.980 80 Q CA 1.291 57.097 55.803 0.004 0.000 0.869 80 Q CB 0.015 28.755 28.738 0.003 0.000 0.912 80 Q HN 0.412 nan 8.270 nan 0.000 0.436 81 Q N -0.731 119.074 119.800 0.009 0.000 2.415 81 Q HA 0.067 4.407 4.340 0.000 0.000 0.206 81 Q C 0.519 176.531 176.000 0.020 0.000 0.946 81 Q CA 0.278 56.090 55.803 0.015 0.000 0.951 81 Q CB 0.443 29.190 28.738 0.016 0.000 1.026 81 Q HN 0.505 nan 8.270 nan 0.000 0.510 82 G N 1.024 109.834 108.800 0.016 0.000 2.273 82 G HA2 -0.269 3.691 3.960 0.000 0.000 0.280 82 G HA3 -0.269 3.691 3.960 0.000 0.000 0.280 82 G C 0.414 175.331 174.900 0.028 0.000 1.047 82 G CA 0.307 45.419 45.100 0.020 0.000 0.869 82 G HN 0.408 nan 8.290 nan 0.000 0.502 83 L N -0.993 120.244 121.223 0.023 0.000 2.515 83 L HA 0.487 4.827 4.340 0.000 0.000 0.223 83 L C 1.513 178.393 176.870 0.017 0.000 1.079 83 L CA 0.885 55.743 54.840 0.030 0.000 0.857 83 L CB 0.005 42.075 42.059 0.018 0.000 1.050 83 L HN 0.639 nan 8.230 nan 0.000 0.476 84 I N -4.843 115.729 120.570 0.005 0.000 3.263 84 I HA 0.525 4.695 4.170 0.000 0.000 0.314 84 I C -1.143 174.972 176.117 -0.003 0.000 1.269 84 I CA -0.639 60.659 61.300 -0.003 0.000 0.942 84 I CB 2.336 40.322 38.000 -0.023 0.000 1.305 84 I HN -0.322 nan 8.210 nan 0.000 0.474 85 T N 0.798 115.348 114.554 -0.006 0.000 2.907 85 T HA 0.659 5.010 4.350 0.000 0.000 0.292 85 T C -0.724 173.969 174.700 -0.012 0.000 1.043 85 T CA -0.928 61.168 62.100 -0.006 0.000 1.003 85 T CB 1.800 70.666 68.868 -0.003 0.000 1.084 85 T HN 0.626 nan 8.240 nan 0.000 0.483 86 R N 0.364 120.857 120.500 -0.011 0.000 2.502 86 R HA 0.732 5.072 4.340 0.000 0.000 0.300 86 R C -0.842 175.451 176.300 -0.012 0.000 0.984 86 R CA -0.949 55.142 56.100 -0.014 0.000 0.882 86 R CB 1.502 31.794 30.300 -0.014 0.000 1.180 86 R HN 0.736 nan 8.270 nan 0.000 0.444 87 K N 2.749 123.141 120.400 -0.014 0.000 2.507 87 K HA 0.370 4.690 4.320 0.000 0.000 0.251 87 K C -0.277 176.315 176.600 -0.014 0.000 0.943 87 K CA -0.934 55.345 56.287 -0.012 0.000 0.794 87 K CB 1.483 33.976 32.500 -0.012 0.000 1.188 87 K HN 0.402 nan 8.250 nan 0.000 0.428 88 R N 1.006 121.499 120.500 -0.012 0.000 2.698 88 R HA 0.134 4.474 4.340 0.000 0.000 0.266 88 R C -0.119 176.173 176.300 -0.013 0.000 1.026 88 R CA -0.029 56.063 56.100 -0.012 0.000 1.102 88 R CB 0.562 30.857 30.300 -0.010 0.000 0.978 88 R HN 0.755 nan 8.270 nan 0.000 0.436 89 S N 1.750 117.441 115.700 -0.014 0.000 2.505 89 S HA -0.006 4.465 4.470 0.000 0.000 0.276 89 S C 1.270 175.863 174.600 -0.013 0.000 1.274 89 S CA -0.366 57.825 58.200 -0.015 0.000 1.053 89 S CB 1.062 64.251 63.200 -0.017 0.000 0.919 89 S HN 0.555 nan 8.310 nan 0.000 0.490 90 E N 1.640 121.833 120.200 -0.013 0.000 2.482 90 E HA -0.092 4.258 4.350 0.000 0.000 0.196 90 E C 0.436 177.029 176.600 -0.011 0.000 1.047 90 E CA 0.671 57.065 56.400 -0.011 0.000 0.869 90 E CB 0.236 29.930 29.700 -0.010 0.000 0.836 90 E HN 0.587 nan 8.360 nan 0.000 0.520 91 E N 0.215 120.408 120.200 -0.012 0.000 2.389 91 E HA 0.082 4.433 4.350 0.000 0.000 0.199 91 E C -0.361 176.233 176.600 -0.011 0.000 0.978 91 E CA 0.251 56.644 56.400 -0.012 0.000 0.912 91 E CB 0.803 30.494 29.700 -0.014 0.000 0.907 91 E HN -0.017 nan 8.360 nan 0.000 0.494 92 D N -0.720 119.673 120.400 -0.012 0.000 2.362 92 D HA 0.050 4.690 4.640 0.000 0.000 0.228 92 D C 0.155 176.449 176.300 -0.011 0.000 1.326 92 D CA 0.355 54.349 54.000 -0.011 0.000 0.927 92 D CB 0.150 40.943 40.800 -0.011 0.000 1.501 92 D HN 0.034 nan 8.370 nan 0.000 0.519 93 E N 2.150 122.344 120.200 -0.009 0.000 2.492 93 E HA -0.201 4.149 4.350 0.000 0.000 0.204 93 E C 1.464 178.058 176.600 -0.009 0.000 1.073 93 E CA 1.430 57.825 56.400 -0.009 0.000 0.887 93 E CB -0.662 29.034 29.700 -0.007 0.000 0.813 93 E HN 0.649 nan 8.360 nan 0.000 0.562 94 R N -0.637 119.857 120.500 -0.009 0.000 2.427 94 R HA 0.315 4.655 4.340 0.000 0.000 0.262 94 R C 0.726 177.019 176.300 -0.011 0.000 0.943 94 R CA 0.412 56.507 56.100 -0.009 0.000 1.081 94 R CB 0.167 30.462 30.300 -0.008 0.000 1.166 94 R HN 0.148 nan 8.270 nan 0.000 0.534 95 S N 0.318 116.011 115.700 -0.012 0.000 2.542 95 S HA 0.504 4.975 4.470 0.000 0.000 0.293 95 S C -0.929 173.661 174.600 -0.016 0.000 1.089 95 S CA -0.619 57.572 58.200 -0.015 0.000 0.961 95 S CB 2.088 65.278 63.200 -0.016 0.000 1.062 95 S HN 0.047 nan 8.310 nan 0.000 0.483 96 V N 4.951 124.854 119.914 -0.018 0.000 2.326 96 V HA 0.434 4.554 4.120 0.000 0.000 0.281 96 V C -0.433 175.647 176.094 -0.023 0.000 1.015 96 V CA -0.693 61.595 62.300 -0.019 0.000 0.823 96 V CB 1.064 32.876 31.823 -0.018 0.000 1.009 96 V HN 0.823 nan 8.190 nan 0.000 0.436 97 L N 6.418 127.626 121.223 -0.024 0.000 2.361 97 L HA 0.402 4.742 4.340 0.000 0.000 0.278 97 L C -0.248 176.605 176.870 -0.029 0.000 1.113 97 L CA 0.386 55.208 54.840 -0.029 0.000 0.849 97 L CB 0.735 42.776 42.059 -0.030 0.000 1.155 97 L HN 0.457 nan 8.230 nan 0.000 0.452 98 I N 4.254 124.804 120.570 -0.033 0.000 2.304 98 I HA 0.257 4.428 4.170 0.000 0.000 0.291 98 I C -0.068 176.030 176.117 -0.032 0.000 1.018 98 I CA 0.513 61.794 61.300 -0.032 0.000 1.260 98 I CB 0.872 38.848 38.000 -0.039 0.000 1.390 98 I HN 0.555 nan 8.210 nan 0.000 0.475 99 S N 6.871 122.557 115.700 -0.023 0.000 2.454 99 S HA 0.549 5.019 4.470 0.000 0.000 0.306 99 S C -0.404 174.193 174.600 -0.005 0.000 1.100 99 S CA -0.685 57.505 58.200 -0.015 0.000 1.087 99 S CB 1.518 64.711 63.200 -0.012 0.000 1.019 99 S HN 0.436 nan 8.310 nan 0.000 0.480 100 L N 3.588 124.815 121.223 0.007 0.000 2.473 100 L HA 0.450 4.791 4.340 0.000 0.000 0.268 100 L C 0.683 177.577 176.870 0.040 0.000 1.215 100 L CA 0.725 55.583 54.840 0.029 0.000 0.823 100 L CB 0.452 42.551 42.059 0.066 0.000 1.099 100 L HN 0.895 nan 8.230 nan 0.000 0.483 101 T N -0.451 114.134 114.554 0.053 0.000 2.905 101 T HA 0.396 4.746 4.350 0.000 0.000 0.283 101 T C 0.833 175.573 174.700 0.067 0.000 1.031 101 T CA 0.003 62.132 62.100 0.048 0.000 1.002 101 T CB 0.917 69.808 68.868 0.038 0.000 1.200 101 T HN 0.748 nan 8.240 nan 0.000 0.560 102 E N 0.703 120.934 120.200 0.052 0.000 2.049 102 E HA -0.247 4.103 4.350 0.000 0.000 0.198 102 E C 1.107 177.747 176.600 0.067 0.000 1.007 102 E CA 1.784 58.215 56.400 0.052 0.000 0.809 102 E CB -0.496 29.226 29.700 0.036 0.000 0.749 102 E HN 0.649 nan 8.360 nan 0.000 0.450 103 D N 0.813 121.252 120.400 0.065 0.000 2.178 103 D HA -0.086 4.554 4.640 0.000 0.000 0.202 103 D C 2.117 178.491 176.300 0.123 0.000 0.974 103 D CA 1.375 55.421 54.000 0.077 0.000 0.841 103 D CB -0.419 40.418 40.800 0.061 0.000 0.953 103 D HN 0.423 nan 8.370 nan 0.000 0.478 104 G N 1.208 110.089 108.800 0.134 0.000 2.414 104 G HA2 -0.159 3.801 3.960 0.000 0.000 0.215 104 G HA3 -0.159 3.801 3.960 0.000 0.000 0.215 104 G C 1.774 176.900 174.900 0.377 0.000 1.188 104 G CA 1.218 46.441 45.100 0.205 0.000 0.783 104 G HN 0.376 nan 8.290 nan 0.000 0.537 105 A N 0.350 123.335 122.820 0.274 0.000 1.902 105 A HA 0.066 4.386 4.320 0.000 0.000 0.217 105 A C 2.368 180.023 177.584 0.119 0.000 1.181 105 A CA 1.645 53.839 52.037 0.262 0.000 0.623 105 A CB -0.517 18.570 19.000 0.146 0.000 0.818 105 A HN 0.404 nan 8.150 nan 0.000 0.443 106 L N -0.625 120.654 121.223 0.093 0.000 2.079 106 L HA -0.151 4.189 4.340 0.000 0.000 0.210 106 L C 2.220 179.103 176.870 0.021 0.000 1.081 106 L CA 1.888 56.748 54.840 0.033 0.000 0.752 106 L CB -0.561 41.523 42.059 0.041 0.000 0.896 106 L HN 0.399 nan 8.230 nan 0.000 0.433 107 L N -0.245 121.053 121.223 0.125 0.000 2.187 107 L HA -0.237 4.103 4.340 0.000 0.000 0.213 107 L C 2.453 179.314 176.870 -0.014 0.000 1.100 107 L CA 1.738 56.677 54.840 0.166 0.000 0.765 107 L CB -0.914 41.365 42.059 0.368 0.000 0.904 107 L HN 0.328 nan 8.230 nan 0.000 0.437 108 K N -0.192 119.980 120.400 -0.381 0.000 2.173 108 K HA -0.295 4.025 4.320 0.000 0.000 0.207 108 K C 2.007 178.246 176.600 -0.602 0.000 1.046 108 K CA 2.023 57.556 56.287 -1.258 0.000 0.929 108 K CB -0.080 31.587 32.500 -1.387 0.000 0.720 108 K HN 0.655 nan 8.250 nan 0.000 0.453 109 E N 1.284 121.301 120.200 -0.306 0.000 2.160 109 E HA -0.188 4.162 4.350 0.000 0.000 0.195 109 E C 1.727 178.255 176.600 -0.119 0.000 0.991 109 E CA 1.414 57.708 56.400 -0.177 0.000 0.810 109 E CB -0.338 29.298 29.700 -0.106 0.000 0.742 109 E HN 0.178 nan 8.360 nan 0.000 0.466 110 K N -1.051 119.299 120.400 -0.084 0.000 2.426 110 K HA 0.331 4.651 4.320 0.000 0.000 0.193 110 K C 1.564 178.154 176.600 -0.016 0.000 1.028 110 K CA 0.730 56.998 56.287 -0.032 0.000 1.047 110 K CB 0.763 33.266 32.500 0.005 0.000 0.821 110 K HN 0.357 nan 8.250 nan 0.000 0.513 111 A N 0.781 123.579 122.820 -0.037 0.000 2.423 111 A HA 0.075 4.395 4.320 0.000 0.000 0.246 111 A C 1.741 179.349 177.584 0.040 0.000 1.278 111 A CA -0.034 52.045 52.037 0.069 0.000 0.903 111 A CB -0.108 19.074 19.000 0.303 0.000 0.997 111 A HN 0.030 nan 8.150 nan 0.000 0.510 112 V N 1.239 121.130 119.914 -0.038 0.000 2.270 112 V HA -0.201 3.919 4.120 0.000 0.000 0.245 112 V C 1.747 177.846 176.094 0.008 0.000 1.043 112 V CA 2.856 65.138 62.300 -0.029 0.000 1.014 112 V CB -0.379 31.410 31.823 -0.056 0.000 0.645 112 V HN 0.765 nan 8.190 nan 0.000 0.447 113 D N -0.641 119.756 120.400 -0.004 0.000 2.324 113 D HA -0.032 4.608 4.640 0.000 0.000 0.235 113 D C 1.719 178.013 176.300 -0.011 0.000 1.095 113 D CA 0.273 54.269 54.000 -0.007 0.000 0.871 113 D CB -0.312 40.475 40.800 -0.022 0.000 0.906 113 D HN 0.406 nan 8.370 nan 0.000 0.522 114 I N 1.067 121.647 120.570 0.017 0.000 2.090 114 I HA -0.126 4.044 4.170 0.000 0.000 0.236 114 I C -0.430 175.686 176.117 -0.001 0.000 1.064 114 I CA 0.850 62.145 61.300 -0.009 0.000 1.324 114 I CB -2.152 35.901 38.000 0.089 0.000 1.044 114 I HN 0.037 nan 8.210 nan 0.000 0.399 115 P HA -0.146 nan 4.420 nan 0.000 0.215 115 P C 1.724 179.044 177.300 0.033 0.000 1.163 115 P CA 1.999 65.159 63.100 0.100 0.000 0.894 115 P CB -0.284 31.492 31.700 0.126 0.000 0.791 116 G N -1.105 107.707 108.800 0.020 0.000 2.480 116 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 116 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 116 G C 1.492 176.377 174.900 -0.025 0.000 1.200 116 G CA 1.810 46.910 45.100 0.001 0.000 0.782 116 G HN 0.179 nan 8.290 nan 0.000 0.554 117 T N 1.718 116.244 114.554 -0.047 0.000 2.699 117 T HA -0.143 4.207 4.350 0.000 0.000 0.268 117 T C 2.320 176.961 174.700 -0.098 0.000 1.036 117 T CA 1.127 63.183 62.100 -0.073 0.000 1.147 117 T CB -0.111 68.699 68.868 -0.096 0.000 0.862 117 T HN 0.081 nan 8.240 nan 0.000 0.446 118 I N 0.960 121.450 120.570 -0.133 0.000 2.090 118 I HA -0.094 4.076 4.170 0.000 0.000 0.236 118 I C 2.428 178.510 176.117 -0.059 0.000 1.064 118 I CA 0.985 62.196 61.300 -0.149 0.000 1.324 118 I CB -1.517 36.373 38.000 -0.184 0.000 1.044 118 I HN 0.220 nan 8.210 nan 0.000 0.399 119 L N 1.548 122.758 121.223 -0.022 0.000 2.085 119 L HA -0.211 4.129 4.340 0.000 0.000 0.218 119 L C 2.357 179.219 176.870 -0.014 0.000 1.080 119 L CA 2.469 57.307 54.840 -0.003 0.000 0.776 119 L CB -1.375 40.689 42.059 0.008 0.000 0.891 119 L HN 0.294 nan 8.230 nan 0.000 0.437 120 G N -0.675 108.111 108.800 -0.024 0.000 2.628 120 G HA2 -0.333 3.627 3.960 0.000 0.000 0.217 120 G HA3 -0.333 3.627 3.960 0.000 0.000 0.217 120 G C 1.553 176.438 174.900 -0.025 0.000 1.240 120 G CA 2.205 47.291 45.100 -0.024 0.000 0.792 120 G HN 0.729 nan 8.290 nan 0.000 0.593 121 L N 0.146 121.348 121.223 -0.036 0.000 2.610 121 L HA 0.448 4.788 4.340 0.000 0.000 0.232 121 L C 2.790 179.646 176.870 -0.025 0.000 1.149 121 L CA 2.190 57.011 54.840 -0.032 0.000 0.872 121 L CB -0.982 41.051 42.059 -0.044 0.000 0.992 121 L HN 0.435 nan 8.230 nan 0.000 0.447 122 S N -0.592 115.096 115.700 -0.020 0.000 2.362 122 S HA 0.006 4.476 4.470 0.000 0.000 0.221 122 S C 1.219 175.815 174.600 -0.006 0.000 1.032 122 S CA 1.097 59.291 58.200 -0.009 0.000 0.973 122 S CB 0.000 63.201 63.200 0.002 0.000 0.849 122 S HN 0.928 nan 8.310 nan 0.000 0.465 123 K N -1.035 119.362 120.400 -0.005 0.000 2.331 123 K HA 0.811 5.131 4.320 0.000 0.000 0.238 123 K C -0.275 176.323 176.600 -0.003 0.000 1.058 123 K CA -0.388 55.897 56.287 -0.003 0.000 0.871 123 K CB 1.005 33.506 32.500 0.001 0.000 1.292 123 K HN 0.201 nan 8.250 nan 0.000 0.470 124 Q N 0.135 119.934 119.800 -0.002 0.000 2.520 124 Q HA 0.505 4.845 4.340 0.000 0.000 0.379 124 Q C 0.436 176.437 176.000 0.001 0.000 0.613 124 Q CA -0.070 55.733 55.803 -0.001 0.000 0.980 124 Q CB -0.375 28.361 28.738 -0.002 0.000 1.044 124 Q HN 0.878 nan 8.270 nan 0.000 0.473 125 S N -1.351 114.349 115.700 0.001 0.000 4.137 125 S HA -0.124 4.346 4.470 0.000 0.000 0.550 125 S C 1.170 175.771 174.600 0.003 0.000 1.887 125 S CA 2.755 60.957 58.200 0.002 0.000 4.230 125 S CB -1.563 61.638 63.200 0.003 0.000 0.378 125 S HN 2.458 nan 8.310 nan 0.000 0.490 126 G N 1.747 110.549 108.800 0.004 0.000 4.818 126 G HA2 0.437 4.398 3.960 0.000 0.000 0.253 126 G HA3 0.437 4.398 3.960 0.000 0.000 0.253 126 G C -0.558 174.345 174.900 0.006 0.000 0.986 126 G CA 0.464 45.567 45.100 0.005 0.000 0.785 126 G HN 0.807 nan 8.290 nan 0.000 0.325 127 E N 0.567 120.771 120.200 0.006 0.000 2.214 127 E HA 0.546 4.896 4.350 0.000 0.000 0.274 127 E C -1.420 175.184 176.600 0.008 0.000 0.977 127 E CA -0.851 55.553 56.400 0.007 0.000 0.827 127 E CB 1.934 31.638 29.700 0.006 0.000 1.130 127 E HN -0.116 nan 8.360 nan 0.000 0.394 128 D N 1.530 121.936 120.400 0.010 0.000 2.341 128 D HA 0.012 4.653 4.640 0.000 0.000 0.245 128 D C 0.432 176.739 176.300 0.012 0.000 1.106 128 D CA -0.509 53.499 54.000 0.013 0.000 0.905 128 D CB 1.535 42.345 40.800 0.016 0.000 1.202 128 D HN 0.507 nan 8.370 nan 0.000 0.426 129 L N 3.669 124.901 121.223 0.014 0.000 2.240 129 L HA 0.038 4.378 4.340 0.000 0.000 0.211 129 L C 2.218 179.099 176.870 0.018 0.000 1.106 129 L CA 2.154 57.002 54.840 0.013 0.000 0.793 129 L CB -0.972 41.097 42.059 0.017 0.000 0.927 129 L HN 0.444 nan 8.230 nan 0.000 0.446 130 K N -0.212 120.205 120.400 0.029 0.000 2.044 130 K HA -0.270 4.050 4.320 0.000 0.000 0.210 130 K C 2.147 178.773 176.600 0.043 0.000 1.049 130 K CA 2.082 58.395 56.287 0.044 0.000 0.927 130 K CB -1.348 31.178 32.500 0.044 0.000 0.713 130 K HN 0.703 nan 8.250 nan 0.000 0.443 131 Q N -0.403 119.414 119.800 0.030 0.000 2.050 131 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 131 Q C 2.261 178.268 176.000 0.012 0.000 0.980 131 Q CA 1.899 57.718 55.803 0.026 0.000 0.840 131 Q CB -0.260 28.489 28.738 0.019 0.000 0.898 131 Q HN 0.453 nan 8.270 nan 0.000 0.424 132 L N 1.539 122.760 121.223 -0.003 0.000 2.013 132 L HA -0.223 4.117 4.340 0.000 0.000 0.212 132 L C 2.256 179.088 176.870 -0.064 0.000 1.073 132 L CA 1.975 56.800 54.840 -0.026 0.000 0.753 132 L CB -0.459 41.585 42.059 -0.026 0.000 0.890 132 L HN 0.120 nan 8.230 nan 0.000 0.432 133 K N -0.738 119.619 120.400 -0.073 0.000 1.985 133 K HA -0.165 4.155 4.320 0.000 0.000 0.210 133 K C 2.197 178.673 176.600 -0.206 0.000 1.047 133 K CA 1.836 58.007 56.287 -0.194 0.000 0.932 133 K CB -0.494 31.945 32.500 -0.103 0.000 0.716 133 K HN 0.583 nan 8.250 nan 0.000 0.439 134 S N 1.363 117.094 115.700 0.052 0.000 2.374 134 S HA -0.217 4.253 4.470 0.000 0.000 0.227 134 S C 2.326 176.994 174.600 0.113 0.000 1.037 134 S CA 1.285 59.609 58.200 0.207 0.000 1.024 134 S CB -0.523 62.766 63.200 0.148 0.000 0.861 134 S HN 0.335 nan 8.310 nan 0.000 0.456 135 A N 2.212 125.050 122.820 0.031 0.000 1.883 135 A HA 0.051 4.371 4.320 0.000 0.000 0.217 135 A C 2.409 179.990 177.584 -0.005 0.000 1.186 135 A CA 1.683 53.730 52.037 0.016 0.000 0.624 135 A CB -0.977 18.022 19.000 -0.002 0.000 0.822 135 A HN 0.566 nan 8.150 nan 0.000 0.444 136 L N -2.210 118.965 121.223 -0.080 0.000 2.017 136 L HA -0.232 4.108 4.340 0.000 0.000 0.208 136 L C 2.624 179.444 176.870 -0.083 0.000 1.073 136 L CA 1.715 56.478 54.840 -0.128 0.000 0.745 136 L CB -0.836 41.084 42.059 -0.232 0.000 0.894 136 L HN 0.508 nan 8.230 nan 0.000 0.432 137 Y N 0.631 120.936 120.300 0.008 0.000 2.081 137 Y HA -0.356 4.194 4.550 0.001 0.000 0.280 137 Y C 3.146 179.059 175.900 0.021 0.000 1.163 137 Y CA 1.914 60.025 58.100 0.018 0.000 1.135 137 Y CB -0.853 37.623 38.460 0.025 0.000 0.970 137 Y HN 0.361 nan 8.280 nan 0.000 0.498 138 T N -1.074 113.596 114.554 0.193 0.000 2.746 138 T HA -0.238 4.113 4.350 0.000 0.000 0.267 138 T C 1.811 176.560 174.700 0.082 0.000 1.039 138 T CA 1.314 63.484 62.100 0.117 0.000 1.142 138 T CB -0.886 68.035 68.868 0.087 0.000 0.866 138 T HN 0.248 nan 8.240 nan 0.000 0.444 139 L N 0.396 121.649 121.223 0.051 0.000 2.131 139 L HA 0.179 4.519 4.340 0.000 0.000 0.210 139 L C 2.166 179.044 176.870 0.013 0.000 1.092 139 L CA 1.390 56.244 54.840 0.022 0.000 0.759 139 L CB -1.032 41.023 42.059 -0.007 0.000 0.903 139 L HN 0.289 nan 8.230 nan 0.000 0.435 140 L N -0.138 121.092 121.223 0.010 0.000 2.395 140 L HA 0.080 4.420 4.340 0.000 0.000 0.218 140 L C 2.462 179.369 176.870 0.060 0.000 1.130 140 L CA 1.891 56.715 54.840 -0.025 0.000 0.826 140 L CB -0.958 41.062 42.059 -0.065 0.000 0.941 140 L HN 0.466 nan 8.230 nan 0.000 0.451 141 E N -1.583 118.685 120.200 0.113 0.000 2.086 141 E HA -0.105 4.245 4.350 0.000 0.000 0.190 141 E C 2.003 178.730 176.600 0.211 0.000 0.975 141 E CA 1.264 57.760 56.400 0.161 0.000 0.813 141 E CB -1.347 28.426 29.700 0.123 0.000 0.768 141 E HN 0.513 nan 8.360 nan 0.000 0.457 142 T N 1.136 115.780 114.554 0.149 0.000 2.778 142 T HA -0.093 4.258 4.350 0.000 0.000 0.269 142 T C 1.892 176.728 174.700 0.227 0.000 1.050 142 T CA 1.507 63.707 62.100 0.166 0.000 1.137 142 T CB -0.217 68.702 68.868 0.085 0.000 0.860 142 T HN 0.370 nan 8.240 nan 0.000 0.468 143 L N 0.534 121.810 121.223 0.088 0.000 2.554 143 L HA 0.199 4.539 4.340 0.000 0.000 0.225 143 L C 1.021 177.656 176.870 -0.391 0.000 1.104 143 L CA -0.364 54.401 54.840 -0.126 0.000 0.866 143 L CB -0.781 41.215 42.059 -0.104 0.000 1.047 143 L HN 0.496 nan 8.230 nan 0.000 0.468 144 H N 0.000 119.100 119.070 0.051 0.000 2.539 144 H HA 0.000 4.556 4.556 0.000 0.000 0.296 144 H CA 0.000 56.106 56.048 0.097 0.000 1.023 144 H CB 0.000 29.807 29.762 0.075 0.000 1.292 144 H HN 0.000 nan 8.280 nan 0.000 0.496