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 2aaj_1_B DATA FIRST_RESID 1 DATA SEQUENCE ALLKFDLFYG RTDAQIKSLL DAAHGAMVDA FGVPANDRYQ TVSQHRPGEM DATA SEQUENCE VLEDTGLGYG RSSAVVLLTV ISRPRSESQK VCFYKLLTGA LERDCGISPD DATA SEQUENCE DVIVALVENS DADWSFGRGR AEFLTGDLV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.755 177.584 0.285 0.000 1.274 1 A CA 0.000 52.063 52.037 0.043 0.000 0.836 1 A CB 0.000 19.065 19.000 0.108 0.000 0.831 2 L N 2.362 123.824 121.223 0.398 0.000 2.325 2 L HA 0.602 4.942 4.340 -0.000 0.000 0.281 2 L C -1.185 175.824 176.870 0.230 0.000 1.004 2 L CA -0.754 54.305 54.840 0.365 0.000 0.823 2 L CB 1.170 43.442 42.059 0.354 0.000 1.236 2 L HN 0.685 nan 8.230 nan 0.000 0.415 3 L N 5.132 126.485 121.223 0.216 0.000 2.280 3 L HA 0.460 4.800 4.340 -0.000 0.000 0.287 3 L C -0.511 176.379 176.870 0.034 0.000 1.023 3 L CA -0.731 54.143 54.840 0.056 0.000 0.819 3 L CB 1.434 43.541 42.059 0.082 0.000 1.212 3 L HN 0.550 nan 8.230 nan 0.000 0.420 4 K N 4.163 124.511 120.400 -0.087 0.000 2.293 4 K HA 0.534 4.854 4.320 -0.000 0.000 0.267 4 K C -1.159 175.360 176.600 -0.134 0.000 1.010 4 K CA -0.359 55.931 56.287 0.005 0.000 0.875 4 K CB 1.411 33.930 32.500 0.033 0.000 1.106 4 K HN 0.193 nan 8.250 nan 0.000 0.450 5 F N 1.889 121.877 119.950 0.062 0.000 2.415 5 F HA 0.232 4.759 4.527 -0.000 0.000 0.348 5 F C 0.402 176.219 175.800 0.028 0.000 1.119 5 F CA -0.506 57.519 58.000 0.042 0.000 1.069 5 F CB 1.204 40.225 39.000 0.036 0.000 1.124 5 F HN 0.369 nan 8.300 nan 0.000 0.472 6 D N 5.490 125.979 120.400 0.148 0.000 2.408 6 D HA 0.542 5.182 4.640 -0.000 0.000 0.243 6 D C -0.688 175.622 176.300 0.017 0.000 1.075 6 D CA -0.211 53.858 54.000 0.116 0.000 0.832 6 D CB 2.352 43.160 40.800 0.013 0.000 1.162 6 D HN 0.509 nan 8.370 nan 0.000 0.515 7 L N -1.343 119.898 121.223 0.030 0.000 2.409 7 L HA 0.646 4.986 4.340 -0.000 0.000 0.255 7 L C -1.367 175.445 176.870 -0.098 0.000 1.027 7 L CA -0.966 53.833 54.840 -0.067 0.000 0.834 7 L CB 1.589 43.662 42.059 0.023 0.000 1.426 7 L HN -0.013 nan 8.230 nan 0.000 0.411 8 F N 0.465 120.451 119.950 0.060 0.000 2.371 8 F HA 0.464 4.991 4.527 -0.000 0.000 0.329 8 F C 0.155 175.968 175.800 0.023 0.000 1.107 8 F CA 0.010 58.046 58.000 0.059 0.000 1.137 8 F CB 0.432 39.482 39.000 0.084 0.000 1.214 8 F HN 0.305 nan 8.300 nan 0.000 0.536 9 Y N 0.662 121.139 120.300 0.296 0.000 2.597 9 Y HA 0.349 4.899 4.550 -0.000 0.000 0.336 9 Y C 1.178 177.155 175.900 0.129 0.000 1.216 9 Y CA 1.203 59.397 58.100 0.156 0.000 1.463 9 Y CB 0.339 38.865 38.460 0.110 0.000 1.303 9 Y HN 0.699 nan 8.280 nan 0.000 0.576 10 G N 1.899 110.861 108.800 0.269 0.000 3.819 10 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.210 10 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.210 10 G C 0.018 174.987 174.900 0.115 0.000 1.018 10 G CA -0.802 44.395 45.100 0.162 0.000 0.882 10 G HN 0.443 nan 8.290 nan 0.000 0.377 11 R N 1.940 122.504 120.500 0.106 0.000 2.594 11 R HA 0.494 4.834 4.340 -0.000 0.000 0.272 11 R C 0.947 177.284 176.300 0.061 0.000 1.074 11 R CA 0.594 56.734 56.100 0.066 0.000 1.105 11 R CB 0.608 30.934 30.300 0.044 0.000 1.008 11 R HN 0.419 nan 8.270 nan 0.000 0.472 12 T N -1.650 112.927 114.554 0.038 0.000 2.788 12 T HA 0.042 4.392 4.350 -0.000 0.000 0.287 12 T C 0.682 175.393 174.700 0.018 0.000 1.007 12 T CA -0.845 61.273 62.100 0.030 0.000 1.005 12 T CB 0.786 69.664 68.868 0.018 0.000 1.012 12 T HN 0.394 nan 8.240 nan 0.000 0.530 13 D N 0.788 121.197 120.400 0.014 0.000 2.144 13 D HA -0.023 4.617 4.640 -0.000 0.000 0.199 13 D C 2.311 178.603 176.300 -0.014 0.000 0.984 13 D CA 1.609 55.608 54.000 -0.001 0.000 0.834 13 D CB -0.710 40.090 40.800 0.001 0.000 0.955 13 D HN 0.739 nan 8.370 nan 0.000 0.465 14 A N 0.545 123.359 122.820 -0.009 0.000 1.902 14 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 14 A C 2.093 179.665 177.584 -0.019 0.000 1.181 14 A CA 1.536 53.564 52.037 -0.014 0.000 0.623 14 A CB -0.612 18.383 19.000 -0.008 0.000 0.818 14 A HN 0.244 nan 8.150 nan 0.000 0.443 15 Q N -0.433 119.359 119.800 -0.013 0.000 2.096 15 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 15 Q C 2.049 178.026 176.000 -0.039 0.000 0.982 15 Q CA 1.670 57.464 55.803 -0.016 0.000 0.850 15 Q CB -0.399 28.339 28.738 -0.000 0.000 0.901 15 Q HN 0.754 nan 8.270 nan 0.000 0.422 16 I N 0.773 121.315 120.570 -0.046 0.000 2.208 16 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 16 I C 2.525 178.571 176.117 -0.119 0.000 1.097 16 I CA 1.236 62.482 61.300 -0.091 0.000 1.363 16 I CB -0.334 37.620 38.000 -0.077 0.000 1.051 16 I HN 0.185 nan 8.210 nan 0.000 0.413 17 K N 0.865 121.216 120.400 -0.080 0.000 2.026 17 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 17 K C 2.333 178.890 176.600 -0.072 0.000 1.048 17 K CA 1.694 57.935 56.287 -0.078 0.000 0.929 17 K CB 0.009 32.479 32.500 -0.049 0.000 0.713 17 K HN 0.113 nan 8.250 nan 0.000 0.439 18 S N 1.517 117.185 115.700 -0.053 0.000 2.365 18 S HA -0.178 4.292 4.470 -0.000 0.000 0.225 18 S C 1.760 176.330 174.600 -0.049 0.000 1.039 18 S CA 1.346 59.523 58.200 -0.039 0.000 1.033 18 S CB -0.344 62.840 63.200 -0.026 0.000 0.887 18 S HN 0.352 nan 8.310 nan 0.000 0.447 19 L N 1.335 122.510 121.223 -0.080 0.000 1.989 19 L HA -0.166 4.174 4.340 -0.000 0.000 0.211 19 L C 2.078 178.846 176.870 -0.170 0.000 1.071 19 L CA 1.663 56.437 54.840 -0.110 0.000 0.749 19 L CB -0.437 41.527 42.059 -0.157 0.000 0.890 19 L HN 0.354 nan 8.230 nan 0.000 0.431 20 L N -0.620 120.442 121.223 -0.268 0.000 2.046 20 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 20 L C 2.304 179.156 176.870 -0.030 0.000 1.077 20 L CA 1.215 55.894 54.840 -0.269 0.000 0.747 20 L CB -0.876 41.010 42.059 -0.289 0.000 0.896 20 L HN 0.304 nan 8.230 nan 0.000 0.432 21 D N 0.570 120.962 120.400 -0.014 0.000 2.084 21 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 21 D C 2.281 178.630 176.300 0.081 0.000 0.990 21 D CA 1.609 55.643 54.000 0.056 0.000 0.826 21 D CB -0.155 40.658 40.800 0.022 0.000 0.971 21 D HN 0.286 nan 8.370 nan 0.000 0.453 22 A N 1.260 124.105 122.820 0.040 0.000 1.873 22 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 22 A C 2.350 179.982 177.584 0.080 0.000 1.193 22 A CA 2.899 54.960 52.037 0.040 0.000 0.629 22 A CB -0.981 18.029 19.000 0.017 0.000 0.826 22 A HN 0.260 nan 8.150 nan 0.000 0.447 23 A N -1.450 121.455 122.820 0.142 0.000 1.933 23 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 23 A C 2.037 179.804 177.584 0.306 0.000 1.175 23 A CA 2.190 54.385 52.037 0.262 0.000 0.628 23 A CB -0.901 18.391 19.000 0.486 0.000 0.814 23 A HN 0.742 nan 8.150 nan 0.000 0.444 24 H N -0.048 119.119 119.070 0.161 0.000 2.319 24 H HA -0.092 4.464 4.556 -0.000 0.000 0.297 24 H C 2.211 177.585 175.328 0.077 0.000 1.097 24 H CA 1.824 57.942 56.048 0.117 0.000 1.285 24 H CB -0.728 29.074 29.762 0.067 0.000 1.368 24 H HN 0.338 nan 8.280 nan 0.000 0.495 25 G N -0.343 108.428 108.800 -0.049 0.000 2.418 25 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 25 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 25 G C 1.930 176.781 174.900 -0.081 0.000 1.158 25 G CA 1.109 46.142 45.100 -0.111 0.000 0.771 25 G HN 0.626 nan 8.290 nan 0.000 0.545 26 A N 0.190 123.007 122.820 -0.005 0.000 1.898 26 A HA 0.098 4.418 4.320 -0.000 0.000 0.216 26 A C 2.346 179.969 177.584 0.064 0.000 1.181 26 A CA 1.767 53.809 52.037 0.008 0.000 0.620 26 A CB -0.360 18.609 19.000 -0.051 0.000 0.819 26 A HN 0.325 nan 8.150 nan 0.000 0.442 27 M N -0.208 119.457 119.600 0.109 0.000 2.067 27 M HA -0.119 4.361 4.480 -0.000 0.000 0.260 27 M C 2.193 178.338 176.300 -0.258 0.000 1.069 27 M CA 1.661 56.842 55.300 -0.198 0.000 1.117 27 M CB -0.715 31.843 32.600 -0.070 0.000 1.334 27 M HN 0.260 nan 8.290 nan 0.000 0.407 28 V N 1.163 120.944 119.914 -0.223 0.000 2.282 28 V HA -0.331 3.789 4.120 -0.000 0.000 0.249 28 V C 1.907 177.936 176.094 -0.108 0.000 1.057 28 V CA 2.260 64.448 62.300 -0.186 0.000 1.032 28 V CB -0.938 30.710 31.823 -0.291 0.000 0.645 28 V HN 0.412 nan 8.190 nan 0.000 0.447 29 D N 0.129 120.465 120.400 -0.107 0.000 2.117 29 D HA -0.081 4.559 4.640 -0.000 0.000 0.198 29 D C 2.195 178.462 176.300 -0.055 0.000 0.982 29 D CA 1.618 55.578 54.000 -0.066 0.000 0.828 29 D CB -0.435 40.330 40.800 -0.058 0.000 0.967 29 D HN 0.450 nan 8.370 nan 0.000 0.464 30 A N -0.060 122.689 122.820 -0.118 0.000 1.930 30 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 30 A C 1.439 179.078 177.584 0.090 0.000 1.175 30 A CA 1.008 52.974 52.037 -0.118 0.000 0.627 30 A CB -0.405 18.410 19.000 -0.308 0.000 0.815 30 A HN 0.155 nan 8.150 nan 0.000 0.443 31 F N -1.153 118.763 119.950 -0.057 0.000 2.706 31 F HA 0.357 4.884 4.527 -0.000 0.000 0.308 31 F C 1.709 177.466 175.800 -0.072 0.000 1.095 31 F CA -0.569 57.377 58.000 -0.090 0.000 1.244 31 F CB -0.694 38.219 39.000 -0.146 0.000 1.063 31 F HN 0.297 nan 8.300 nan 0.000 0.582 32 G N 2.106 110.967 108.800 0.102 0.000 2.366 32 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.299 32 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.299 32 G C 0.137 175.058 174.900 0.035 0.000 1.020 32 G CA 0.406 45.531 45.100 0.043 0.000 1.026 32 G HN 0.468 nan 8.290 nan 0.000 0.512 33 V N -2.829 117.109 119.914 0.041 0.000 2.973 33 V HA 0.921 5.041 4.120 -0.000 0.000 0.314 33 V C -1.399 174.701 176.094 0.009 0.000 1.066 33 V CA -2.494 59.823 62.300 0.028 0.000 1.021 33 V CB 1.418 33.272 31.823 0.052 0.000 1.076 33 V HN 0.138 nan 8.190 nan 0.000 0.462 34 P HA 0.348 nan 4.420 nan 0.000 0.272 34 P C 0.555 177.873 177.300 0.030 0.000 1.223 34 P CA 0.065 63.168 63.100 0.004 0.000 0.784 34 P CB 0.955 32.650 31.700 -0.009 0.000 0.923 35 A N 2.622 125.458 122.820 0.027 0.000 2.125 35 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 35 A C 1.320 179.022 177.584 0.197 0.000 1.156 35 A CA 1.622 53.711 52.037 0.086 0.000 0.671 35 A CB -1.176 17.851 19.000 0.045 0.000 0.794 35 A HN 0.719 nan 8.150 nan 0.000 0.459 36 N N -0.744 117.997 118.700 0.068 0.000 2.235 36 N HA 0.049 4.789 4.740 -0.000 0.000 0.209 36 N C -0.205 175.269 175.510 -0.059 0.000 1.122 36 N CA 0.367 53.409 53.050 -0.013 0.000 0.845 36 N CB -0.285 38.174 38.487 -0.048 0.000 1.004 36 N HN 0.219 nan 8.380 nan 0.000 0.499 37 D N 0.956 121.378 120.400 0.037 0.000 2.845 37 D HA 0.057 4.697 4.640 -0.000 0.000 0.235 37 D C -0.657 175.739 176.300 0.159 0.000 1.158 37 D CA -0.208 53.850 54.000 0.097 0.000 0.990 37 D CB -0.215 40.633 40.800 0.079 0.000 1.094 37 D HN 0.217 nan 8.370 nan 0.000 0.486 38 R N 2.204 122.570 120.500 -0.224 0.000 2.337 38 R HA 0.332 4.672 4.340 -0.000 0.000 0.319 38 R C -1.484 174.451 176.300 -0.609 0.000 0.954 38 R CA -0.633 55.232 56.100 -0.393 0.000 0.840 38 R CB 0.324 30.200 30.300 -0.707 0.000 1.164 38 R HN 0.099 nan 8.270 nan 0.000 0.472 39 Y N 3.030 123.360 120.300 0.050 0.000 2.333 39 Y HA 0.308 4.858 4.550 -0.000 0.000 0.324 39 Y C -0.572 175.424 175.900 0.160 0.000 1.033 39 Y CA -0.667 57.510 58.100 0.129 0.000 1.224 39 Y CB 2.097 40.694 38.460 0.229 0.000 1.120 39 Y HN 0.422 nan 8.280 nan 0.000 0.457 40 Q N 1.662 121.600 119.800 0.230 0.000 2.359 40 Q HA 0.715 5.055 4.340 -0.000 0.000 0.274 40 Q C -0.919 175.217 176.000 0.227 0.000 1.074 40 Q CA -1.141 54.827 55.803 0.275 0.000 0.810 40 Q CB 3.253 32.145 28.738 0.256 0.000 1.342 40 Q HN 0.655 nan 8.270 nan 0.000 0.427 41 T N -2.111 112.614 114.554 0.284 0.000 2.906 41 T HA 0.750 5.100 4.350 -0.000 0.000 0.295 41 T C -0.784 174.073 174.700 0.263 0.000 1.061 41 T CA -0.856 61.366 62.100 0.203 0.000 1.000 41 T CB 1.719 70.679 68.868 0.153 0.000 1.103 41 T HN 0.536 nan 8.240 nan 0.000 0.486 42 V N 0.048 120.046 119.914 0.141 0.000 2.638 42 V HA 0.856 4.976 4.120 -0.000 0.000 0.306 42 V C -0.949 175.164 176.094 0.032 0.000 1.052 42 V CA -0.503 61.869 62.300 0.120 0.000 0.885 42 V CB 1.930 33.772 31.823 0.032 0.000 0.999 42 V HN 1.107 nan 8.190 nan 0.000 0.424 43 S N 5.815 121.524 115.700 0.015 0.000 2.478 43 S HA 0.575 5.045 4.470 -0.000 0.000 0.312 43 S C -0.673 173.765 174.600 -0.269 0.000 1.094 43 S CA -0.712 57.405 58.200 -0.139 0.000 1.081 43 S CB 1.404 64.531 63.200 -0.122 0.000 1.007 43 S HN 0.891 nan 8.310 nan 0.000 0.475 44 Q N 2.054 121.578 119.800 -0.459 0.000 2.241 44 Q HA 0.445 4.785 4.340 -0.000 0.000 0.254 44 Q C -1.034 174.434 176.000 -0.887 0.000 0.917 44 Q CA -0.448 54.953 55.803 -0.670 0.000 0.919 44 Q CB 1.079 29.252 28.738 -0.942 0.000 1.237 44 Q HN 0.664 nan 8.270 nan 0.000 0.434 45 H N 0.141 118.993 119.070 -0.363 0.000 2.679 45 H HA 0.415 4.971 4.556 -0.000 0.000 0.367 45 H C -0.536 174.980 175.328 0.314 0.000 1.162 45 H CA -0.775 55.263 56.048 -0.017 0.000 1.181 45 H CB 1.431 31.182 29.762 -0.018 0.000 1.693 45 H HN 0.358 nan 8.280 nan 0.000 0.538 46 R N 2.039 122.847 120.500 0.513 0.000 2.577 46 R HA 0.130 4.470 4.340 -0.000 0.000 0.269 46 R C -1.598 174.926 176.300 0.375 0.000 1.084 46 R CA -1.618 54.750 56.100 0.446 0.000 1.163 46 R CB 0.116 30.591 30.300 0.291 0.000 1.100 46 R HN 0.476 nan 8.270 nan 0.000 0.547 47 P HA -0.190 nan 4.420 nan 0.000 0.216 47 P C 1.164 178.531 177.300 0.111 0.000 1.150 47 P CA 1.578 64.633 63.100 -0.076 0.000 0.843 47 P CB -0.031 31.576 31.700 -0.155 0.000 0.787 48 G N -0.077 108.797 108.800 0.123 0.000 2.507 48 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.221 48 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.221 48 G C 1.162 176.164 174.900 0.171 0.000 1.119 48 G CA 0.822 45.998 45.100 0.128 0.000 0.751 48 G HN 0.369 nan 8.290 nan 0.000 0.574 49 E N -0.813 119.542 120.200 0.257 0.000 2.501 49 E HA 0.324 4.674 4.350 -0.000 0.000 0.201 49 E C 0.153 176.789 176.600 0.060 0.000 1.016 49 E CA -0.082 56.446 56.400 0.213 0.000 0.920 49 E CB 0.448 30.350 29.700 0.336 0.000 1.023 49 E HN 0.335 nan 8.360 nan 0.000 0.474 50 M N 1.242 120.917 119.600 0.125 0.000 2.371 50 M HA 0.333 4.813 4.480 -0.000 0.000 0.287 50 M C -1.395 174.985 176.300 0.135 0.000 1.149 50 M CA -0.731 54.537 55.300 -0.054 0.000 0.929 50 M CB 3.125 35.465 32.600 -0.434 0.000 1.683 50 M HN -0.273 nan 8.290 nan 0.000 0.470 51 V N 4.846 124.789 119.914 0.049 0.000 2.376 51 V HA 0.534 4.654 4.120 -0.000 0.000 0.287 51 V C -0.820 175.297 176.094 0.038 0.000 1.015 51 V CA -0.475 61.872 62.300 0.079 0.000 0.834 51 V CB 1.746 33.602 31.823 0.055 0.000 1.001 51 V HN 0.710 nan 8.190 nan 0.000 0.428 52 L N 5.091 126.352 121.223 0.065 0.000 2.388 52 L HA 0.558 4.898 4.340 -0.000 0.000 0.267 52 L C 0.424 177.331 176.870 0.060 0.000 0.995 52 L CA -0.157 54.705 54.840 0.037 0.000 0.864 52 L CB 1.547 43.612 42.059 0.011 0.000 1.216 52 L HN 0.599 nan 8.230 nan 0.000 0.430 53 E N 1.507 121.734 120.200 0.045 0.000 4.138 53 E HA 0.187 4.537 4.350 -0.000 0.000 0.369 53 E C -0.250 176.385 176.600 0.057 0.000 0.995 53 E CA -0.227 56.201 56.400 0.046 0.000 2.264 53 E CB 0.667 30.384 29.700 0.027 0.000 1.876 53 E HN 0.670 nan 8.360 nan 0.000 0.697 54 D N -1.811 118.607 120.400 0.030 0.000 2.530 54 D HA 0.020 4.660 4.640 -0.000 0.000 0.253 54 D C -0.530 175.739 176.300 -0.052 0.000 1.338 54 D CA 0.041 54.057 54.000 0.027 0.000 0.806 54 D CB -0.041 40.763 40.800 0.007 0.000 1.160 54 D HN 0.352 nan 8.370 nan 0.000 0.514 55 T N 0.507 115.040 114.554 -0.035 0.000 3.996 55 T HA -0.071 4.279 4.350 -0.000 0.000 0.348 55 T C 1.344 175.990 174.700 -0.090 0.000 0.757 55 T CA 1.407 63.478 62.100 -0.048 0.000 1.898 55 T CB -2.080 66.770 68.868 -0.030 0.000 1.861 55 T HN 1.277 nan 8.240 nan 0.000 0.821 56 G N -0.714 108.024 108.800 -0.103 0.000 2.166 56 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 56 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 56 G C 0.568 175.358 174.900 -0.183 0.000 0.986 56 G CA 0.299 45.331 45.100 -0.114 0.000 0.683 56 G HN 0.608 nan 8.290 nan 0.000 0.527 57 L N 0.540 121.572 121.223 -0.318 0.000 2.554 57 L HA 0.400 4.740 4.340 -0.000 0.000 0.226 57 L C 2.192 178.701 176.870 -0.601 0.000 1.137 57 L CA 1.589 56.115 54.840 -0.524 0.000 0.863 57 L CB -0.868 40.679 42.059 -0.854 0.000 0.985 57 L HN 1.404 nan 8.230 nan 0.000 0.451 58 G N -1.092 107.472 108.800 -0.394 0.000 2.225 58 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.264 58 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.264 58 G C -0.317 174.517 174.900 -0.110 0.000 1.060 58 G CA 0.017 44.995 45.100 -0.205 0.000 0.833 58 G HN 0.230 nan 8.290 nan 0.000 0.498 59 Y N -0.703 119.596 120.300 -0.002 0.000 2.323 59 Y HA 0.538 5.088 4.550 -0.000 0.000 0.331 59 Y C 1.439 177.342 175.900 0.006 0.000 1.092 59 Y CA -0.915 57.185 58.100 0.000 0.000 1.150 59 Y CB 1.680 40.138 38.460 -0.004 0.000 1.200 59 Y HN 0.965 nan 8.280 nan 0.000 0.472 60 G N 1.890 110.779 108.800 0.148 0.000 2.201 60 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.212 60 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.212 60 G C -0.040 174.918 174.900 0.097 0.000 0.994 60 G CA -0.778 44.401 45.100 0.132 0.000 0.644 60 G HN 0.531 nan 8.290 nan 0.000 0.508 61 R N 1.159 121.720 120.500 0.102 0.000 2.390 61 R HA 0.616 4.956 4.340 -0.000 0.000 0.291 61 R C 0.496 176.846 176.300 0.083 0.000 1.070 61 R CA 0.429 56.585 56.100 0.094 0.000 1.014 61 R CB 1.423 31.790 30.300 0.111 0.000 1.007 61 R HN 0.550 nan 8.270 nan 0.000 0.466 62 S N 0.034 115.787 115.700 0.088 0.000 2.798 62 S HA 0.152 4.622 4.470 -0.000 0.000 0.312 62 S C 1.041 175.717 174.600 0.127 0.000 1.122 62 S CA -0.362 57.885 58.200 0.079 0.000 0.949 62 S CB 1.508 64.744 63.200 0.059 0.000 1.235 62 S HN 0.617 nan 8.310 nan 0.000 0.552 63 S N -0.308 115.448 115.700 0.095 0.000 2.555 63 S HA 0.099 4.569 4.470 -0.000 0.000 0.230 63 S C 1.512 176.277 174.600 0.274 0.000 0.978 63 S CA 0.371 58.667 58.200 0.160 0.000 0.934 63 S CB -0.887 62.303 63.200 -0.017 0.000 0.766 63 S HN 1.143 nan 8.310 nan 0.000 0.533 64 A N 0.972 123.893 122.820 0.168 0.000 2.235 64 A HA 0.381 4.701 4.320 -0.000 0.000 0.208 64 A C 0.900 178.560 177.584 0.127 0.000 1.172 64 A CA -0.045 52.073 52.037 0.136 0.000 0.786 64 A CB -0.611 18.438 19.000 0.082 0.000 0.804 64 A HN 0.500 nan 8.150 nan 0.000 0.479 65 V N 1.069 121.079 119.914 0.160 0.000 2.644 65 V HA 0.139 4.259 4.120 -0.000 0.000 0.305 65 V C -0.223 175.887 176.094 0.027 0.000 1.053 65 V CA 0.627 62.979 62.300 0.087 0.000 1.186 65 V CB 0.888 32.772 31.823 0.102 0.000 0.895 65 V HN 0.180 nan 8.190 nan 0.000 0.490 66 V N 8.097 128.025 119.914 0.024 0.000 2.409 66 V HA 0.401 4.521 4.120 -0.000 0.000 0.291 66 V C -0.205 175.898 176.094 0.015 0.000 1.020 66 V CA -0.656 61.674 62.300 0.050 0.000 0.848 66 V CB 1.422 33.319 31.823 0.122 0.000 0.990 66 V HN 0.797 nan 8.190 nan 0.000 0.430 67 L N 6.685 127.898 121.223 -0.016 0.000 2.282 67 L HA 0.722 5.062 4.340 -0.000 0.000 0.288 67 L C -0.878 175.955 176.870 -0.062 0.000 1.033 67 L CA -0.194 54.616 54.840 -0.050 0.000 0.807 67 L CB 1.377 43.378 42.059 -0.095 0.000 1.209 67 L HN 0.631 nan 8.230 nan 0.000 0.423 68 L N 4.901 126.066 121.223 -0.097 0.000 2.325 68 L HA 0.654 4.994 4.340 -0.000 0.000 0.281 68 L C -0.599 176.197 176.870 -0.123 0.000 1.004 68 L CA 0.241 54.945 54.840 -0.226 0.000 0.823 68 L CB 1.828 43.737 42.059 -0.250 0.000 1.236 68 L HN 0.712 nan 8.230 nan 0.000 0.415 69 T N 4.480 118.953 114.554 -0.135 0.000 2.794 69 T HA 0.664 5.014 4.350 -0.000 0.000 0.280 69 T C -0.701 173.986 174.700 -0.022 0.000 0.987 69 T CA -0.394 61.681 62.100 -0.042 0.000 0.993 69 T CB 1.493 70.346 68.868 -0.025 0.000 0.939 69 T HN 0.360 nan 8.240 nan 0.000 0.449 70 V N 4.745 124.685 119.914 0.044 0.000 2.444 70 V HA 0.496 4.616 4.120 -0.000 0.000 0.294 70 V C -0.340 175.813 176.094 0.097 0.000 1.022 70 V CA -0.821 61.523 62.300 0.075 0.000 0.850 70 V CB 1.509 33.392 31.823 0.100 0.000 0.992 70 V HN 0.800 nan 8.190 nan 0.000 0.426 71 I N 3.751 124.407 120.570 0.143 0.000 2.354 71 I HA 0.633 4.803 4.170 -0.000 0.000 0.292 71 I C 0.095 176.416 176.117 0.339 0.000 0.989 71 I CA 0.129 61.535 61.300 0.177 0.000 1.188 71 I CB 1.793 39.857 38.000 0.107 0.000 1.342 71 I HN 0.635 nan 8.210 nan 0.000 0.457 72 S N 5.469 121.332 115.700 0.273 0.000 2.541 72 S HA 0.528 4.998 4.470 -0.000 0.000 0.271 72 S C -0.452 174.244 174.600 0.160 0.000 1.133 72 S CA -0.776 57.541 58.200 0.195 0.000 0.876 72 S CB 1.545 64.718 63.200 -0.046 0.000 1.105 72 S HN 0.598 nan 8.310 nan 0.000 0.470 73 R N 1.738 122.272 120.500 0.057 0.000 2.861 73 R HA 0.234 4.574 4.340 -0.000 0.000 0.268 73 R C -2.369 173.834 176.300 -0.161 0.000 1.027 73 R CA -0.876 55.181 56.100 -0.071 0.000 1.163 73 R CB 0.000 30.101 30.300 -0.332 0.000 1.060 73 R HN 0.389 nan 8.270 nan 0.000 0.483 74 P HA 0.059 nan 4.420 nan 0.000 0.268 74 P C -1.004 176.153 177.300 -0.239 0.000 1.205 74 P CA 0.434 63.438 63.100 -0.159 0.000 0.771 74 P CB 0.744 32.376 31.700 -0.115 0.000 0.858 75 R N 0.879 121.224 120.500 -0.257 0.000 2.837 75 R HA 0.467 4.807 4.340 -0.000 0.000 0.271 75 R C -0.003 176.194 176.300 -0.171 0.000 0.993 75 R CA -0.831 55.083 56.100 -0.311 0.000 0.931 75 R CB 1.578 31.521 30.300 -0.594 0.000 1.206 75 R HN 0.547 nan 8.270 nan 0.000 0.474 76 S N -0.605 115.021 115.700 -0.123 0.000 2.585 76 S HA -0.010 4.460 4.470 -0.000 0.000 0.273 76 S C 1.123 175.706 174.600 -0.029 0.000 1.339 76 S CA -0.293 57.872 58.200 -0.057 0.000 1.028 76 S CB 1.277 64.456 63.200 -0.034 0.000 0.906 76 S HN 0.747 nan 8.310 nan 0.000 0.528 77 E N 1.755 121.953 120.200 -0.004 0.000 2.160 77 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 77 E C 1.726 178.348 176.600 0.036 0.000 0.991 77 E CA 1.521 57.937 56.400 0.026 0.000 0.810 77 E CB -0.378 29.343 29.700 0.034 0.000 0.742 77 E HN 0.731 nan 8.360 nan 0.000 0.466 78 S N 0.394 116.110 115.700 0.028 0.000 2.368 78 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 78 S C 1.876 176.505 174.600 0.049 0.000 1.030 78 S CA 1.291 59.512 58.200 0.035 0.000 0.999 78 S CB -0.171 63.045 63.200 0.026 0.000 0.844 78 S HN 0.369 nan 8.310 nan 0.000 0.459 79 Q N 0.606 120.445 119.800 0.064 0.000 2.124 79 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 79 Q C 2.152 178.289 176.000 0.229 0.000 0.977 79 Q CA 1.126 57.025 55.803 0.160 0.000 0.850 79 Q CB -0.125 28.712 28.738 0.165 0.000 0.901 79 Q HN 0.459 nan 8.270 nan 0.000 0.429 80 K N -0.040 120.424 120.400 0.107 0.000 2.001 80 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 80 K C 2.112 178.496 176.600 -0.361 0.000 1.048 80 K CA 1.280 57.526 56.287 -0.070 0.000 0.932 80 K CB -0.162 32.305 32.500 -0.056 0.000 0.715 80 K HN -0.017 nan 8.250 nan 0.000 0.437 81 V N 1.226 121.087 119.914 -0.089 0.000 2.324 81 V HA -0.371 3.749 4.120 -0.000 0.000 0.250 81 V C 2.435 178.525 176.094 -0.006 0.000 1.060 81 V CA 1.675 63.993 62.300 0.030 0.000 1.042 81 V CB -0.508 31.368 31.823 0.088 0.000 0.650 81 V HN 0.481 nan 8.190 nan 0.000 0.450 82 C N -0.797 118.499 119.300 -0.007 0.000 2.413 82 C HA -0.181 4.279 4.460 -0.000 0.000 0.276 82 C C 2.570 177.530 174.990 -0.050 0.000 1.236 82 C CA 1.332 60.346 59.018 -0.007 0.000 1.735 82 C CB -1.145 26.607 27.740 0.020 0.000 2.031 82 C HN 0.680 nan 8.230 nan 0.000 0.474 83 F N 0.780 120.570 119.950 -0.266 0.000 2.095 83 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 83 F C 2.108 177.780 175.800 -0.213 0.000 1.104 83 F CA 1.767 59.542 58.000 -0.374 0.000 1.232 83 F CB -0.879 37.763 39.000 -0.597 0.000 0.987 83 F HN 0.301 nan 8.300 nan 0.000 0.475 84 Y N 0.593 120.770 120.300 -0.205 0.000 2.181 84 Y HA -0.173 4.377 4.550 -0.000 0.000 0.288 84 Y C 2.430 178.165 175.900 -0.276 0.000 1.146 84 Y CA 1.219 59.133 58.100 -0.311 0.000 1.164 84 Y CB -1.156 37.245 38.460 -0.099 0.000 0.982 84 Y HN -0.027 nan 8.280 nan 0.000 0.515 85 K N -0.385 120.001 120.400 -0.023 0.000 2.025 85 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 85 K C 2.100 178.643 176.600 -0.095 0.000 1.049 85 K CA 0.611 56.874 56.287 -0.039 0.000 0.933 85 K CB -0.901 31.594 32.500 -0.009 0.000 0.714 85 K HN 0.219 nan 8.250 nan 0.000 0.438 86 L N 1.320 122.467 121.223 -0.126 0.000 2.043 86 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 86 L C 2.371 179.130 176.870 -0.184 0.000 1.075 86 L CA 1.241 56.002 54.840 -0.132 0.000 0.752 86 L CB -1.155 40.830 42.059 -0.122 0.000 0.891 86 L HN 0.122 nan 8.230 nan 0.000 0.432 87 L N -0.688 120.331 121.223 -0.340 0.000 2.005 87 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 87 L C 2.582 179.342 176.870 -0.183 0.000 1.072 87 L CA 2.502 57.126 54.840 -0.359 0.000 0.744 87 L CB -1.044 40.578 42.059 -0.728 0.000 0.895 87 L HN 0.489 nan 8.230 nan 0.000 0.433 88 T N -3.416 111.043 114.554 -0.159 0.000 2.915 88 T HA -0.018 4.332 4.350 -0.000 0.000 0.269 88 T C 1.919 176.574 174.700 -0.075 0.000 1.071 88 T CA 0.728 62.767 62.100 -0.102 0.000 1.132 88 T CB -1.344 67.463 68.868 -0.102 0.000 0.878 88 T HN 0.435 nan 8.240 nan 0.000 0.479 89 G N 1.548 110.302 108.800 -0.077 0.000 2.433 89 G HA2 0.047 4.007 3.960 -0.000 0.000 0.216 89 G HA3 0.047 4.007 3.960 -0.000 0.000 0.216 89 G C 1.939 176.811 174.900 -0.045 0.000 1.186 89 G CA 0.832 45.899 45.100 -0.055 0.000 0.779 89 G HN 0.705 nan 8.290 nan 0.000 0.543 90 A N 0.609 123.398 122.820 -0.052 0.000 1.908 90 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 90 A C 2.450 180.019 177.584 -0.024 0.000 1.181 90 A CA 1.446 53.463 52.037 -0.034 0.000 0.627 90 A CB -0.450 18.531 19.000 -0.032 0.000 0.818 90 A HN 0.358 nan 8.150 nan 0.000 0.445 91 L N -1.078 120.128 121.223 -0.028 0.000 2.141 91 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 91 L C 2.582 179.443 176.870 -0.016 0.000 1.094 91 L CA 1.645 56.477 54.840 -0.014 0.000 0.763 91 L CB -0.529 41.526 42.059 -0.006 0.000 0.908 91 L HN 0.616 nan 8.230 nan 0.000 0.437 92 E N 0.947 121.132 120.200 -0.024 0.000 2.028 92 E HA -0.245 4.105 4.350 -0.000 0.000 0.190 92 E C 2.419 179.011 176.600 -0.014 0.000 0.984 92 E CA 1.038 57.426 56.400 -0.019 0.000 0.800 92 E CB 0.028 29.713 29.700 -0.024 0.000 0.758 92 E HN 0.306 nan 8.360 nan 0.000 0.448 93 R N 0.101 120.591 120.500 -0.017 0.000 2.090 93 R HA -0.119 4.221 4.340 -0.000 0.000 0.228 93 R C 0.884 177.178 176.300 -0.010 0.000 1.110 93 R CA 1.894 57.986 56.100 -0.013 0.000 0.973 93 R CB -0.052 30.239 30.300 -0.015 0.000 0.869 93 R HN 0.157 nan 8.270 nan 0.000 0.440 94 D N -0.629 119.765 120.400 -0.011 0.000 2.346 94 D HA 0.057 4.697 4.640 -0.000 0.000 0.206 94 D C 1.005 177.301 176.300 -0.007 0.000 1.001 94 D CA 0.540 54.535 54.000 -0.008 0.000 0.871 94 D CB 0.449 41.245 40.800 -0.007 0.000 0.943 94 D HN 0.291 nan 8.370 nan 0.000 0.518 95 C N -0.966 118.330 119.300 -0.006 0.000 3.724 95 C HA 0.467 4.927 4.460 -0.000 0.000 0.327 95 C C 1.562 176.552 174.990 -0.001 0.000 1.490 95 C CA -0.103 58.912 59.018 -0.004 0.000 1.825 95 C CB 0.148 27.885 27.740 -0.005 0.000 2.613 95 C HN 0.403 nan 8.230 nan 0.000 0.692 96 G N 2.081 110.880 108.800 -0.002 0.000 2.249 96 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.273 96 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.273 96 G C -0.179 174.722 174.900 0.003 0.000 1.036 96 G CA 0.130 45.230 45.100 0.000 0.000 0.824 96 G HN 0.633 nan 8.290 nan 0.000 0.504 97 I N 1.348 121.919 120.570 0.001 0.000 2.325 97 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 97 I C 1.183 177.296 176.117 -0.008 0.000 1.019 97 I CA -0.320 60.982 61.300 0.003 0.000 1.302 97 I CB 1.518 39.522 38.000 0.008 0.000 1.401 97 I HN 0.223 nan 8.210 nan 0.000 0.485 98 S N 7.889 123.586 115.700 -0.005 0.000 2.552 98 S HA 0.120 4.590 4.470 -0.000 0.000 0.289 98 S C -1.468 173.107 174.600 -0.042 0.000 1.304 98 S CA -0.874 57.317 58.200 -0.016 0.000 1.063 98 S CB 0.766 63.963 63.200 -0.004 0.000 0.848 98 S HN 0.392 nan 8.310 nan 0.000 0.499 99 P HA -0.010 nan 4.420 nan 0.000 0.225 99 P C 0.461 177.657 177.300 -0.173 0.000 1.148 99 P CA 0.762 63.798 63.100 -0.107 0.000 0.779 99 P CB 0.054 31.693 31.700 -0.101 0.000 0.780 100 D N -1.076 119.241 120.400 -0.138 0.000 2.310 100 D HA -0.102 4.537 4.640 -0.000 0.000 0.212 100 D C 0.917 177.147 176.300 -0.116 0.000 0.965 100 D CA 1.040 54.942 54.000 -0.163 0.000 0.879 100 D CB -0.411 40.377 40.800 -0.018 0.000 0.921 100 D HN 0.069 nan 8.370 nan 0.000 0.510 101 D N -0.437 119.920 120.400 -0.072 0.000 2.388 101 D HA 0.088 4.728 4.640 -0.000 0.000 0.221 101 D C -0.715 175.563 176.300 -0.038 0.000 1.133 101 D CA 0.071 54.057 54.000 -0.023 0.000 0.831 101 D CB 0.838 41.647 40.800 0.013 0.000 0.962 101 D HN -0.067 nan 8.370 nan 0.000 0.502 102 V N 1.739 121.598 119.914 -0.092 0.000 2.483 102 V HA 0.444 4.564 4.120 -0.000 0.000 0.297 102 V C -0.031 175.994 176.094 -0.116 0.000 1.027 102 V CA -0.688 61.564 62.300 -0.080 0.000 0.855 102 V CB 2.172 33.944 31.823 -0.085 0.000 0.995 102 V HN -0.105 nan 8.190 nan 0.000 0.424 103 I N 5.064 125.587 120.570 -0.078 0.000 2.465 103 I HA 0.670 4.840 4.170 -0.000 0.000 0.291 103 I C -0.818 175.260 176.117 -0.066 0.000 1.014 103 I CA -0.837 60.414 61.300 -0.082 0.000 1.093 103 I CB 2.284 40.252 38.000 -0.053 0.000 1.267 103 I HN 0.290 nan 8.210 nan 0.000 0.431 104 V N 4.571 124.435 119.914 -0.084 0.000 2.638 104 V HA 0.839 4.959 4.120 -0.000 0.000 0.306 104 V C -0.279 175.812 176.094 -0.005 0.000 1.052 104 V CA -0.586 61.710 62.300 -0.006 0.000 0.885 104 V CB 1.719 33.605 31.823 0.105 0.000 0.999 104 V HN 0.820 nan 8.190 nan 0.000 0.424 105 A N 4.354 127.200 122.820 0.044 0.000 2.386 105 A HA 0.956 5.276 4.320 -0.000 0.000 0.311 105 A C -1.494 176.152 177.584 0.103 0.000 1.068 105 A CA -0.572 51.498 52.037 0.055 0.000 0.743 105 A CB 1.722 20.733 19.000 0.018 0.000 1.258 105 A HN 0.924 nan 8.150 nan 0.000 0.429 106 L N 2.648 123.946 121.223 0.125 0.000 2.386 106 L HA 0.799 5.139 4.340 -0.000 0.000 0.271 106 L C -1.287 175.630 176.870 0.079 0.000 0.993 106 L CA -0.522 54.397 54.840 0.132 0.000 0.819 106 L CB 1.994 44.182 42.059 0.215 0.000 1.294 106 L HN 0.447 nan 8.230 nan 0.000 0.414 107 V N 4.147 124.097 119.914 0.059 0.000 2.540 107 V HA 0.533 4.653 4.120 -0.000 0.000 0.302 107 V C -0.356 175.756 176.094 0.030 0.000 1.035 107 V CA -0.721 61.598 62.300 0.032 0.000 0.873 107 V CB 1.828 33.659 31.823 0.014 0.000 0.992 107 V HN 0.778 nan 8.190 nan 0.000 0.428 108 E N 3.858 124.065 120.200 0.012 0.000 2.231 108 E HA 0.465 4.815 4.350 -0.000 0.000 0.277 108 E C -0.767 175.835 176.600 0.003 0.000 0.999 108 E CA -0.545 55.861 56.400 0.010 0.000 0.827 108 E CB 1.808 31.499 29.700 -0.015 0.000 1.101 108 E HN 0.838 nan 8.360 nan 0.000 0.393 109 N N 0.149 118.871 118.700 0.038 0.000 3.379 109 N HA 0.341 5.081 4.740 -0.000 0.000 0.350 109 N C -0.841 174.697 175.510 0.048 0.000 1.553 109 N CA -0.713 52.340 53.050 0.005 0.000 0.712 109 N CB 0.546 38.974 38.487 -0.099 0.000 1.880 109 N HN 0.418 nan 8.380 nan 0.000 0.648 110 S N -2.078 113.649 115.700 0.045 0.000 2.745 110 S HA 0.434 4.904 4.470 -0.000 0.000 0.306 110 S C -0.254 174.419 174.600 0.121 0.000 1.137 110 S CA -0.550 57.675 58.200 0.040 0.000 0.900 110 S CB 1.247 64.450 63.200 0.004 0.000 1.176 110 S HN 0.362 nan 8.310 nan 0.000 0.520 111 D N 1.024 121.460 120.400 0.060 0.000 2.218 111 D HA 0.062 4.702 4.640 -0.000 0.000 0.204 111 D C 1.884 178.361 176.300 0.295 0.000 0.976 111 D CA 1.613 55.694 54.000 0.134 0.000 0.853 111 D CB -0.607 40.244 40.800 0.085 0.000 0.939 111 D HN 0.679 nan 8.370 nan 0.000 0.481 112 A N 0.457 123.370 122.820 0.156 0.000 2.167 112 A HA -0.076 4.244 4.320 -0.000 0.000 0.214 112 A C 1.060 178.677 177.584 0.054 0.000 1.151 112 A CA 0.733 52.833 52.037 0.104 0.000 0.735 112 A CB 0.103 19.128 19.000 0.042 0.000 0.802 112 A HN -0.030 nan 8.150 nan 0.000 0.467 113 D N -1.715 118.702 120.400 0.027 0.000 2.358 113 D HA 0.161 4.801 4.640 -0.000 0.000 0.224 113 D C -0.930 175.078 176.300 -0.488 0.000 1.123 113 D CA 0.254 54.120 54.000 -0.223 0.000 0.833 113 D CB 0.001 40.616 40.800 -0.308 0.000 0.946 113 D HN 0.585 nan 8.370 nan 0.000 0.505 114 W N 0.366 121.615 121.300 -0.084 0.000 2.957 114 W HA 0.337 4.997 4.660 0.000 0.000 0.336 114 W C -0.283 176.013 176.519 -0.372 0.000 1.087 114 W CA -0.819 56.349 57.345 -0.295 0.000 1.235 114 W CB 1.765 31.144 29.460 -0.135 0.000 1.399 114 W HN -0.375 nan 8.180 nan 0.000 0.480 115 S N 3.077 118.596 115.700 -0.301 0.000 2.756 115 S HA 0.400 4.870 4.470 -0.000 0.000 0.303 115 S C -0.192 174.205 174.600 -0.338 0.000 1.135 115 S CA -0.546 57.509 58.200 -0.241 0.000 1.066 115 S CB 0.243 63.374 63.200 -0.115 0.000 1.008 115 S HN 0.362 nan 8.310 nan 0.000 0.482 116 F N 3.435 123.390 119.950 0.009 0.000 2.743 116 F HA 0.453 4.980 4.527 0.000 0.000 0.297 116 F C 1.600 177.432 175.800 0.053 0.000 1.131 116 F CA 0.622 58.632 58.000 0.017 0.000 1.426 116 F CB 0.521 39.508 39.000 -0.022 0.000 1.116 116 F HN 0.767 nan 8.300 nan 0.000 0.583 117 G N -1.278 107.609 108.800 0.145 0.000 2.404 117 G HA2 0.373 4.333 3.960 -0.000 0.000 0.298 117 G HA3 0.373 4.333 3.960 -0.000 0.000 0.298 117 G C -0.250 174.686 174.900 0.061 0.000 1.577 117 G CA -1.051 44.112 45.100 0.106 0.000 0.847 117 G HN -0.049 nan 8.290 nan 0.000 0.598 118 R N -0.466 120.060 120.500 0.043 0.000 3.875 118 R HA -0.242 4.098 4.340 -0.000 0.000 0.321 118 R C 1.515 177.825 176.300 0.016 0.000 1.196 118 R CA 1.564 57.681 56.100 0.027 0.000 0.868 118 R CB -1.660 28.657 30.300 0.028 0.000 1.333 118 R HN 2.663 nan 8.270 nan 0.000 0.522 119 G N 0.473 109.278 108.800 0.009 0.000 2.187 119 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.261 119 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.261 119 G C 0.194 175.094 174.900 -0.001 0.000 1.000 119 G CA 0.970 46.069 45.100 -0.003 0.000 0.718 119 G HN 0.441 nan 8.290 nan 0.000 0.519 120 R N 0.067 120.571 120.500 0.007 0.000 2.349 120 R HA 0.591 4.931 4.340 -0.000 0.000 0.299 120 R C 0.482 176.787 176.300 0.008 0.000 1.027 120 R CA 0.199 56.306 56.100 0.011 0.000 0.958 120 R CB 1.248 31.560 30.300 0.020 0.000 1.047 120 R HN 0.387 nan 8.270 nan 0.000 0.468 121 A N 3.187 126.017 122.820 0.016 0.000 2.774 121 A HA 0.154 4.474 4.320 -0.000 0.000 0.326 121 A C 0.381 177.989 177.584 0.040 0.000 1.478 121 A CA -0.479 51.579 52.037 0.035 0.000 1.099 121 A CB 0.070 19.102 19.000 0.053 0.000 1.148 121 A HN 0.851 nan 8.150 nan 0.000 0.519 122 E N 0.946 121.137 120.200 -0.015 0.000 2.204 122 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 122 E C 0.430 176.959 176.600 -0.118 0.000 0.990 122 E CA 1.339 57.685 56.400 -0.091 0.000 0.821 122 E CB -0.244 29.373 29.700 -0.139 0.000 0.750 122 E HN 0.806 nan 8.360 nan 0.000 0.477 123 F N -0.452 119.577 119.950 0.131 0.000 2.367 123 F HA -0.027 4.500 4.527 -0.000 0.000 0.298 123 F C 1.656 177.493 175.800 0.061 0.000 1.094 123 F CA 0.439 58.492 58.000 0.088 0.000 1.409 123 F CB -0.141 38.920 39.000 0.102 0.000 1.064 123 F HN 0.050 nan 8.300 nan 0.000 0.528 124 L N -0.214 121.138 121.223 0.216 0.000 2.102 124 L HA -0.080 4.260 4.340 -0.000 0.000 0.202 124 L C 2.780 179.700 176.870 0.084 0.000 1.076 124 L CA 2.168 57.087 54.840 0.131 0.000 0.761 124 L CB -1.747 40.374 42.059 0.102 0.000 0.921 124 L HN 0.274 nan 8.230 nan 0.000 0.444 125 T N -3.371 111.221 114.554 0.062 0.000 2.881 125 T HA 0.042 4.392 4.350 -0.000 0.000 0.270 125 T C 1.554 176.276 174.700 0.037 0.000 1.068 125 T CA 1.165 63.288 62.100 0.039 0.000 1.131 125 T CB -0.292 68.590 68.868 0.023 0.000 0.871 125 T HN 0.473 nan 8.240 nan 0.000 0.479 126 G N 0.864 109.693 108.800 0.048 0.000 2.179 126 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 126 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 126 G C 0.498 175.410 174.900 0.020 0.000 0.990 126 G CA 0.336 45.464 45.100 0.048 0.000 0.646 126 G HN 0.483 nan 8.290 nan 0.000 0.517 127 D N 0.109 120.505 120.400 -0.006 0.000 2.221 127 D HA 0.021 4.661 4.640 -0.000 0.000 0.204 127 D C 1.356 177.620 176.300 -0.061 0.000 0.982 127 D CA 1.149 55.130 54.000 -0.032 0.000 0.857 127 D CB 0.192 40.967 40.800 -0.041 0.000 0.934 127 D HN 0.558 nan 8.370 nan 0.000 0.475 128 L N -0.529 120.646 121.223 -0.079 0.000 2.393 128 L HA 0.389 4.729 4.340 -0.000 0.000 0.260 128 L C -0.108 176.852 176.870 0.150 0.000 1.002 128 L CA -1.013 53.792 54.840 -0.058 0.000 0.818 128 L CB 2.678 44.546 42.059 -0.318 0.000 1.369 128 L HN -0.357 nan 8.230 nan 0.000 0.412 129 V N 0.000 120.026 119.914 0.187 0.000 2.409 129 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 129 V CA 0.000 62.405 62.300 0.175 0.000 1.235 129 V CB 0.000 31.870 31.823 0.078 0.000 1.184 129 V HN 0.000 nan 8.190 nan 0.000 0.556