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 3df1_1_I DATA FIRST_RESID 3 DATA SEQUENCE NQYYGTGRRK SSAARVFIKP GNGKIVINQR SLEQYFGRET ARMVVRQPLE DATA SEQUENCE LVDMVEKLDL YITVKGGGIS GQAGAIRHGI TRALMEYDES LRSELRKAGF DATA SEQUENCE VTRDARQVER KKVGLRKARR RPQFSKR 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.128 175.510 -0.637 0.000 1.280 3 N CA 0.000 52.917 53.050 -0.221 0.000 0.885 3 N CB 0.000 38.411 38.487 -0.126 0.000 1.341 4 Q N -0.121 119.374 119.800 -0.508 0.000 2.221 4 Q HA 0.476 4.816 4.340 -0.000 0.000 0.242 4 Q C -1.251 174.408 176.000 -0.567 0.000 0.940 4 Q CA -0.368 55.122 55.803 -0.523 0.000 0.896 4 Q CB 0.876 29.485 28.738 -0.216 0.000 1.226 4 Q HN 0.501 nan 8.270 nan 0.000 0.463 5 Y N 0.498 120.921 120.300 0.204 0.000 2.553 5 Y HA 0.426 4.976 4.550 -0.000 0.000 0.347 5 Y C -1.333 174.807 175.900 0.399 0.000 1.019 5 Y CA -1.162 57.083 58.100 0.242 0.000 1.032 5 Y CB 1.598 40.143 38.460 0.142 0.000 1.284 5 Y HN 0.615 nan 8.280 nan 0.000 0.466 6 Y N 0.504 120.991 120.300 0.311 0.000 2.391 6 Y HA 0.789 5.339 4.550 -0.000 0.000 0.341 6 Y C -0.614 175.236 175.900 -0.083 0.000 0.965 6 Y CA -1.020 57.076 58.100 -0.007 0.000 1.067 6 Y CB 1.937 40.308 38.460 -0.149 0.000 1.199 6 Y HN 0.720 nan 8.280 nan 0.000 0.450 7 G N 3.741 111.931 108.800 -1.017 0.000 2.422 7 G HA2 0.397 4.357 3.960 -0.000 0.000 0.317 7 G HA3 0.397 4.357 3.960 -0.000 0.000 0.317 7 G C 0.323 174.556 174.900 -1.112 0.000 1.210 7 G CA -0.075 44.517 45.100 -0.847 0.000 0.930 7 G HN 0.876 nan 8.290 nan 0.000 0.468 8 T N 1.272 115.345 114.554 -0.802 0.000 2.577 8 T HA 0.373 4.722 4.350 -0.000 0.000 0.241 8 T C 1.509 176.104 174.700 -0.175 0.000 1.163 8 T CA 0.797 62.672 62.100 -0.375 0.000 1.401 8 T CB -0.951 67.871 68.868 -0.076 0.000 0.956 8 T HN 2.163 nan 8.240 nan 0.000 0.397 9 G N 2.223 111.013 108.800 -0.017 0.000 3.000 9 G HA2 0.079 4.039 3.960 -0.000 0.000 0.686 9 G HA3 0.079 4.039 3.960 -0.000 0.000 0.686 9 G C -0.402 174.554 174.900 0.093 0.000 1.114 9 G CA -0.251 44.945 45.100 0.161 0.000 0.902 9 G HN 1.179 nan 8.290 nan 0.000 0.564 10 R N 0.669 121.211 120.500 0.070 0.000 2.833 10 R HA 0.818 5.158 4.340 -0.000 0.000 0.259 10 R C -0.603 175.658 176.300 -0.066 0.000 1.047 10 R CA -0.888 55.214 56.100 0.003 0.000 0.916 10 R CB 1.140 31.452 30.300 0.021 0.000 1.259 10 R HN 1.717 nan 8.270 nan 0.000 0.482 11 R N 0.616 121.090 120.500 -0.044 0.000 2.664 11 R HA 0.354 4.694 4.340 -0.000 0.000 0.260 11 R C -1.413 174.873 176.300 -0.024 0.000 1.062 11 R CA -1.281 54.785 56.100 -0.057 0.000 0.902 11 R CB 1.262 31.507 30.300 -0.091 0.000 1.258 11 R HN 0.738 nan 8.270 nan 0.000 0.465 12 K N 2.346 122.733 120.400 -0.021 0.000 3.653 12 K HA -0.239 4.081 4.320 -0.000 0.000 0.275 12 K C -0.047 176.554 176.600 0.002 0.000 0.962 12 K CA 1.082 57.364 56.287 -0.009 0.000 0.773 12 K CB -1.530 30.964 32.500 -0.009 0.000 1.463 12 K HN 1.317 nan 8.250 nan 0.000 0.450 13 S N -2.439 113.262 115.700 0.002 0.000 3.319 13 S HA -0.273 4.197 4.470 -0.000 0.000 0.319 13 S C 0.026 174.636 174.600 0.017 0.000 1.236 13 S CA 1.399 59.605 58.200 0.010 0.000 0.964 13 S CB -0.984 62.222 63.200 0.011 0.000 1.040 13 S HN 0.639 nan 8.310 nan 0.000 0.620 14 S N 0.881 116.592 115.700 0.018 0.000 2.498 14 S HA 0.736 5.206 4.470 -0.000 0.000 0.324 14 S C -0.091 174.524 174.600 0.026 0.000 1.071 14 S CA 0.081 58.299 58.200 0.031 0.000 1.113 14 S CB 1.096 64.322 63.200 0.044 0.000 0.976 14 S HN 1.321 nan 8.310 nan 0.000 0.462 15 A N 3.992 126.827 122.820 0.026 0.000 2.260 15 A HA 0.817 5.137 4.320 -0.000 0.000 0.314 15 A C 0.275 177.867 177.584 0.014 0.000 1.257 15 A CA -0.565 51.486 52.037 0.023 0.000 0.871 15 A CB 0.623 19.639 19.000 0.025 0.000 1.166 15 A HN 1.002 nan 8.150 nan 0.000 0.522 16 A N 2.748 125.570 122.820 0.004 0.000 2.279 16 A HA 0.766 5.086 4.320 -0.000 0.000 0.303 16 A C 0.329 177.876 177.584 -0.062 0.000 1.108 16 A CA -0.654 51.364 52.037 -0.031 0.000 0.830 16 A CB 0.569 19.549 19.000 -0.034 0.000 1.106 16 A HN 0.706 nan 8.150 nan 0.000 0.493 17 R N 1.660 122.099 120.500 -0.102 0.000 2.738 17 R HA 0.265 4.605 4.340 -0.000 0.000 0.280 17 R C -0.889 175.253 176.300 -0.263 0.000 1.456 17 R CA -0.189 55.856 56.100 -0.091 0.000 1.612 17 R CB 0.322 30.602 30.300 -0.034 0.000 1.286 17 R HN 0.512 nan 8.270 nan 0.000 0.660 18 V N 1.027 120.721 119.914 -0.367 0.000 3.096 18 V HA 0.171 4.291 4.120 -0.000 0.000 0.306 18 V C 0.190 176.091 176.094 -0.323 0.000 1.088 18 V CA 0.389 62.522 62.300 -0.278 0.000 1.129 18 V CB 0.324 32.002 31.823 -0.242 0.000 1.014 18 V HN 0.242 nan 8.190 nan 0.000 0.486 19 F N 2.354 122.333 119.950 0.048 0.000 3.050 19 F HA 0.493 5.020 4.527 -0.000 0.000 0.382 19 F C -0.256 175.615 175.800 0.120 0.000 1.246 19 F CA -1.053 57.039 58.000 0.154 0.000 1.217 19 F CB 0.777 39.935 39.000 0.263 0.000 1.795 19 F HN 0.186 nan 8.300 nan 0.000 0.622 20 I N 3.818 124.574 120.570 0.309 0.000 2.662 20 I HA 0.060 4.230 4.170 -0.000 0.000 0.285 20 I C 0.293 176.543 176.117 0.222 0.000 1.161 20 I CA 0.424 61.873 61.300 0.248 0.000 1.415 20 I CB 0.024 38.196 38.000 0.287 0.000 1.385 20 I HN 0.227 nan 8.210 nan 0.000 0.552 21 K N 9.550 130.007 120.400 0.094 0.000 2.578 21 K HA 0.366 4.686 4.320 -0.000 0.000 0.250 21 K C -2.751 173.815 176.600 -0.057 0.000 0.955 21 K CA -1.840 54.436 56.287 -0.019 0.000 0.825 21 K CB 2.516 35.001 32.500 -0.025 0.000 1.151 21 K HN 0.137 nan 8.250 nan 0.000 0.432 22 P HA 0.092 nan 4.420 nan 0.000 0.262 22 P C -0.355 176.906 177.300 -0.065 0.000 1.455 22 P CA 0.137 63.166 63.100 -0.119 0.000 1.217 22 P CB -0.162 31.467 31.700 -0.119 0.000 1.625 23 G N 3.075 111.844 108.800 -0.051 0.000 2.160 23 G HA2 0.222 4.182 3.960 -0.000 0.000 0.288 23 G HA3 0.222 4.182 3.960 -0.000 0.000 0.288 23 G C -0.063 174.824 174.900 -0.022 0.000 1.335 23 G CA -0.276 44.803 45.100 -0.034 0.000 1.249 23 G HN 0.481 nan 8.290 nan 0.000 0.614 24 N N 1.069 119.761 118.700 -0.014 0.000 2.255 24 N HA -0.257 4.483 4.740 -0.000 0.000 0.167 24 N C 0.907 176.414 175.510 -0.004 0.000 0.511 24 N CA 3.036 56.083 53.050 -0.006 0.000 1.462 24 N CB -1.110 37.374 38.487 -0.005 0.000 1.370 24 N HN 1.986 nan 8.380 nan 0.000 0.407 25 G N 1.941 110.741 108.800 0.001 0.000 3.853 25 G HA2 0.280 4.240 3.960 -0.000 0.000 0.236 25 G HA3 0.280 4.240 3.960 -0.000 0.000 0.236 25 G C -1.001 173.908 174.900 0.015 0.000 3.905 25 G CA -0.011 45.093 45.100 0.007 0.000 0.533 25 G HN 0.593 nan 8.290 nan 0.000 0.246 26 K N 0.063 120.475 120.400 0.020 0.000 2.090 26 K HA 0.789 5.109 4.320 -0.000 0.000 0.249 26 K C -0.210 176.415 176.600 0.043 0.000 0.995 26 K CA -0.753 55.552 56.287 0.029 0.000 0.914 26 K CB 1.878 34.394 32.500 0.027 0.000 1.057 26 K HN 0.187 nan 8.250 nan 0.000 0.462 27 I N 1.745 122.344 120.570 0.048 0.000 2.641 27 I HA 0.156 4.326 4.170 -0.000 0.000 0.275 27 I C -1.336 174.812 176.117 0.052 0.000 1.129 27 I CA -0.692 60.640 61.300 0.053 0.000 1.094 27 I CB 1.548 39.578 38.000 0.049 0.000 1.232 27 I HN 0.147 nan 8.210 nan 0.000 0.503 28 V N 6.477 126.435 119.914 0.073 0.000 2.409 28 V HA 0.560 4.680 4.120 -0.000 0.000 0.291 28 V C -0.042 176.051 176.094 -0.001 0.000 1.020 28 V CA -0.405 61.933 62.300 0.063 0.000 0.848 28 V CB 2.103 34.007 31.823 0.135 0.000 0.990 28 V HN 0.415 nan 8.190 nan 0.000 0.430 29 I N 3.189 123.689 120.570 -0.118 0.000 2.608 29 I HA 0.459 4.629 4.170 -0.000 0.000 0.295 29 I C 0.723 176.612 176.117 -0.378 0.000 1.049 29 I CA -0.722 60.421 61.300 -0.261 0.000 1.063 29 I CB 1.803 39.643 38.000 -0.266 0.000 1.248 29 I HN 0.708 nan 8.210 nan 0.000 0.424 30 N N 4.186 122.650 118.700 -0.393 0.000 2.678 30 N HA -0.253 4.487 4.740 -0.000 0.000 0.249 30 N C -0.403 174.952 175.510 -0.258 0.000 1.119 30 N CA 0.650 53.476 53.050 -0.373 0.000 0.718 30 N CB -0.597 37.530 38.487 -0.599 0.000 1.060 30 N HN 0.727 nan 8.380 nan 0.000 0.552 31 Q N -2.765 116.954 119.800 -0.134 0.000 2.504 31 Q HA -0.203 4.137 4.340 -0.000 0.000 0.274 31 Q C -0.684 175.278 176.000 -0.062 0.000 1.103 31 Q CA 0.978 56.766 55.803 -0.025 0.000 0.962 31 Q CB -0.703 28.027 28.738 -0.012 0.000 1.322 31 Q HN 0.488 nan 8.270 nan 0.000 0.500 32 R N -0.203 120.233 120.500 -0.106 0.000 2.795 32 R HA 0.574 4.914 4.340 -0.000 0.000 0.275 32 R C -0.153 176.137 176.300 -0.017 0.000 0.981 32 R CA -0.439 55.620 56.100 -0.068 0.000 0.917 32 R CB 1.892 32.124 30.300 -0.114 0.000 1.202 32 R HN 0.109 nan 8.270 nan 0.000 0.469 33 S N 0.769 116.483 115.700 0.024 0.000 2.596 33 S HA 0.010 4.480 4.470 -0.000 0.000 0.260 33 S C 1.274 175.909 174.600 0.058 0.000 1.336 33 S CA -0.455 57.769 58.200 0.040 0.000 0.993 33 S CB 0.546 63.773 63.200 0.044 0.000 0.923 33 S HN 0.522 nan 8.310 nan 0.000 0.567 34 L N 2.394 123.654 121.223 0.061 0.000 1.924 34 L HA -0.014 4.326 4.340 -0.000 0.000 0.222 34 L C 2.277 179.216 176.870 0.116 0.000 1.081 34 L CA 2.363 57.252 54.840 0.081 0.000 0.780 34 L CB -1.543 40.557 42.059 0.069 0.000 0.891 34 L HN 0.851 nan 8.230 nan 0.000 0.434 35 E N -0.826 119.432 120.200 0.096 0.000 2.265 35 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 35 E C 2.064 178.732 176.600 0.113 0.000 0.996 35 E CA 0.882 57.344 56.400 0.102 0.000 0.832 35 E CB -0.119 29.622 29.700 0.069 0.000 0.756 35 E HN 0.511 nan 8.360 nan 0.000 0.491 36 Q N -0.746 119.118 119.800 0.106 0.000 1.927 36 Q HA -0.204 4.136 4.340 -0.000 0.000 0.210 36 Q C 1.806 177.907 176.000 0.169 0.000 1.001 36 Q CA 1.790 57.661 55.803 0.112 0.000 0.862 36 Q CB -0.663 28.130 28.738 0.092 0.000 0.934 36 Q HN 0.399 nan 8.270 nan 0.000 0.420 37 Y N -0.884 119.417 120.300 0.000 0.000 2.133 37 Y HA 0.017 4.567 4.550 -0.000 0.000 0.287 37 Y C 0.201 176.216 175.900 0.192 0.000 1.134 37 Y CA 1.044 59.119 58.100 -0.043 0.000 1.133 37 Y CB 0.216 38.506 38.460 -0.283 0.000 0.987 37 Y HN 0.054 nan 8.280 nan 0.000 0.502 38 F N 0.576 120.566 119.950 0.066 0.000 2.434 38 F HA 0.502 5.029 4.527 -0.000 0.000 0.367 38 F C 0.419 176.222 175.800 0.004 0.000 1.093 38 F CA -0.615 57.371 58.000 -0.024 0.000 1.085 38 F CB 0.789 39.790 39.000 0.001 0.000 1.322 38 F HN -0.020 nan 8.300 nan 0.000 0.452 39 G N 1.184 110.081 108.800 0.161 0.000 2.660 39 G HA2 0.452 4.412 3.960 -0.000 0.000 0.294 39 G HA3 0.452 4.412 3.960 -0.000 0.000 0.294 39 G C -0.244 174.679 174.900 0.038 0.000 1.369 39 G CA -1.042 44.112 45.100 0.089 0.000 0.912 39 G HN 0.644 nan 8.290 nan 0.000 0.479 40 R N -0.764 119.751 120.500 0.025 0.000 3.741 40 R HA -0.188 4.152 4.340 -0.000 0.000 0.292 40 R C -0.310 175.982 176.300 -0.014 0.000 1.176 40 R CA 1.852 57.956 56.100 0.007 0.000 0.794 40 R CB -1.302 29.003 30.300 0.009 0.000 1.213 40 R HN 0.719 nan 8.270 nan 0.000 0.494 41 E N -2.791 117.393 120.200 -0.027 0.000 2.413 41 E HA 0.099 4.449 4.350 -0.000 0.000 0.277 41 E C 0.264 176.817 176.600 -0.079 0.000 0.958 41 E CA -0.099 56.261 56.400 -0.067 0.000 0.779 41 E CB 1.434 31.067 29.700 -0.112 0.000 1.278 41 E HN 0.029 nan 8.360 nan 0.000 0.456 42 T N 0.206 114.704 114.554 -0.093 0.000 2.918 42 T HA -0.208 4.142 4.350 -0.000 0.000 0.271 42 T C 1.592 176.221 174.700 -0.118 0.000 1.104 42 T CA 1.814 63.862 62.100 -0.085 0.000 1.114 42 T CB -0.315 68.503 68.868 -0.082 0.000 0.855 42 T HN 0.530 nan 8.240 nan 0.000 0.518 43 A N 1.073 123.762 122.820 -0.217 0.000 2.139 43 A HA -0.112 4.208 4.320 -0.000 0.000 0.221 43 A C 2.431 179.973 177.584 -0.071 0.000 1.159 43 A CA 1.435 53.267 52.037 -0.343 0.000 0.662 43 A CB -0.436 18.031 19.000 -0.887 0.000 0.796 43 A HN 0.683 nan 8.150 nan 0.000 0.463 44 R N -0.794 119.700 120.500 -0.008 0.000 2.048 44 R HA 0.008 4.348 4.340 -0.000 0.000 0.221 44 R C 2.312 178.630 176.300 0.030 0.000 1.174 44 R CA 1.111 57.245 56.100 0.057 0.000 0.971 44 R CB -0.620 29.713 30.300 0.054 0.000 0.863 44 R HN 0.597 nan 8.270 nan 0.000 0.439 45 M N 1.953 121.558 119.600 0.009 0.000 2.143 45 M HA -0.145 4.335 4.480 -0.000 0.000 0.258 45 M C 2.355 178.657 176.300 0.003 0.000 1.071 45 M CA 1.892 57.196 55.300 0.008 0.000 1.088 45 M CB -1.707 30.895 32.600 0.004 0.000 1.360 45 M HN 0.119 nan 8.290 nan 0.000 0.404 46 V N 0.669 120.578 119.914 -0.008 0.000 2.270 46 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 46 V C 2.757 178.837 176.094 -0.023 0.000 1.043 46 V CA 2.004 64.295 62.300 -0.015 0.000 1.014 46 V CB -2.038 29.770 31.823 -0.026 0.000 0.645 46 V HN 0.416 nan 8.190 nan 0.000 0.447 47 V N -0.864 119.058 119.914 0.014 0.000 2.867 47 V HA -0.067 4.053 4.120 -0.000 0.000 0.260 47 V C 2.414 178.501 176.094 -0.012 0.000 1.099 47 V CA 2.084 64.398 62.300 0.024 0.000 1.122 47 V CB -1.235 30.653 31.823 0.108 0.000 0.708 47 V HN 0.565 nan 8.190 nan 0.000 0.490 48 R N -0.677 119.817 120.500 -0.011 0.000 2.308 48 R HA 0.192 4.532 4.340 -0.000 0.000 0.202 48 R C 2.211 178.488 176.300 -0.039 0.000 0.898 48 R CA 0.310 56.401 56.100 -0.016 0.000 1.046 48 R CB -0.122 30.183 30.300 0.009 0.000 1.026 48 R HN 0.579 nan 8.270 nan 0.000 0.512 49 Q N 1.348 121.113 119.800 -0.058 0.000 2.062 49 Q HA -0.172 4.168 4.340 -0.000 0.000 0.209 49 Q C -0.780 175.148 176.000 -0.121 0.000 0.996 49 Q CA 1.985 57.756 55.803 -0.054 0.000 0.859 49 Q CB -0.840 27.860 28.738 -0.064 0.000 0.920 49 Q HN 0.286 nan 8.270 nan 0.000 0.415 50 P HA -0.148 nan 4.420 nan 0.000 0.220 50 P C 1.112 178.360 177.300 -0.086 0.000 1.148 50 P CA 1.209 64.121 63.100 -0.313 0.000 0.803 50 P CB -0.082 31.382 31.700 -0.394 0.000 0.782 51 L N -0.163 121.023 121.223 -0.062 0.000 2.376 51 L HA -0.030 4.310 4.340 -0.000 0.000 0.219 51 L C 1.976 178.855 176.870 0.015 0.000 1.133 51 L CA 0.877 55.708 54.840 -0.015 0.000 0.816 51 L CB -0.810 41.242 42.059 -0.012 0.000 0.933 51 L HN -0.092 nan 8.230 nan 0.000 0.449 52 E N 0.111 120.326 120.200 0.026 0.000 2.512 52 E HA 0.017 4.367 4.350 -0.000 0.000 0.195 52 E C 1.278 177.920 176.600 0.070 0.000 1.083 52 E CA 0.474 56.904 56.400 0.050 0.000 0.873 52 E CB 0.386 30.123 29.700 0.063 0.000 0.897 52 E HN 0.373 nan 8.360 nan 0.000 0.514 53 L N -0.793 120.475 121.223 0.075 0.000 3.128 53 L HA 0.089 4.429 4.340 -0.000 0.000 0.277 53 L C 1.591 178.503 176.870 0.071 0.000 1.171 53 L CA 0.447 55.339 54.840 0.087 0.000 1.008 53 L CB 0.030 42.171 42.059 0.137 0.000 1.442 53 L HN -0.011 nan 8.230 nan 0.000 0.584 54 V N -4.779 115.171 119.914 0.059 0.000 3.548 54 V HA 0.402 4.522 4.120 -0.000 0.000 0.279 54 V C -0.302 175.826 176.094 0.056 0.000 1.446 54 V CA -0.459 61.881 62.300 0.065 0.000 1.023 54 V CB 0.439 32.300 31.823 0.063 0.000 0.820 54 V HN 0.241 nan 8.190 nan 0.000 0.438 55 D N 0.734 121.158 120.400 0.040 0.000 10.820 55 D HA -0.051 4.589 4.640 -0.000 0.000 0.345 55 D C -0.535 175.777 176.300 0.020 0.000 3.128 55 D CA 1.576 55.595 54.000 0.032 0.000 2.682 55 D CB -0.668 40.155 40.800 0.039 0.000 1.197 55 D HN 0.828 nan 8.370 nan 0.000 0.939 56 M N -2.011 117.598 119.600 0.015 0.000 3.637 56 M HA 0.755 5.235 4.480 -0.000 0.000 0.416 56 M C 0.775 177.081 176.300 0.011 0.000 1.833 56 M CA -0.420 54.884 55.300 0.007 0.000 0.775 56 M CB 0.679 33.282 32.600 0.004 0.000 2.841 56 M HN 0.511 nan 8.290 nan 0.000 0.449 57 V N -0.752 119.167 119.914 0.010 0.000 0.489 57 V HA -0.307 3.813 4.120 -0.000 0.000 0.092 57 V C 1.045 177.144 176.094 0.009 0.000 2.367 57 V CA 2.506 64.813 62.300 0.012 0.000 3.630 57 V CB -1.782 30.050 31.823 0.015 0.000 0.914 57 V HN 1.137 nan 8.190 nan 0.000 0.957 58 E N -0.981 119.226 120.200 0.011 0.000 2.812 58 E HA 0.229 4.579 4.350 -0.000 0.000 0.211 58 E C 0.830 177.437 176.600 0.013 0.000 0.986 58 E CA -0.087 56.320 56.400 0.011 0.000 1.119 58 E CB 0.879 30.587 29.700 0.014 0.000 1.046 58 E HN 0.657 nan 8.360 nan 0.000 0.474 59 K N 0.729 121.132 120.400 0.006 0.000 2.585 59 K HA 0.369 4.689 4.320 -0.000 0.000 0.198 59 K C 1.070 177.652 176.600 -0.030 0.000 1.403 59 K CA 0.565 56.853 56.287 0.003 0.000 1.021 59 K CB 1.151 33.659 32.500 0.013 0.000 1.558 59 K HN 0.276 nan 8.250 nan 0.000 0.524 60 L N -0.067 121.135 121.223 -0.035 0.000 2.947 60 L HA 0.511 4.851 4.340 -0.000 0.000 0.267 60 L C -2.366 174.492 176.870 -0.021 0.000 1.004 60 L CA -1.105 53.703 54.840 -0.052 0.000 0.937 60 L CB 2.153 44.141 42.059 -0.119 0.000 1.496 60 L HN -0.036 nan 8.230 nan 0.000 0.409 61 D N 1.674 122.068 120.400 -0.010 0.000 2.527 61 D HA 0.670 5.310 4.640 -0.000 0.000 0.233 61 D C -1.114 175.218 176.300 0.054 0.000 1.063 61 D CA -0.456 53.556 54.000 0.020 0.000 0.880 61 D CB 2.515 43.325 40.800 0.017 0.000 1.457 61 D HN 0.475 nan 8.370 nan 0.000 0.475 62 L N 0.270 121.545 121.223 0.087 0.000 2.303 62 L HA 0.434 4.774 4.340 -0.000 0.000 0.266 62 L C -0.710 176.303 176.870 0.239 0.000 1.011 62 L CA -1.061 53.871 54.840 0.153 0.000 0.818 62 L CB 0.386 42.507 42.059 0.104 0.000 1.326 62 L HN 0.585 nan 8.230 nan 0.000 0.435 63 Y N 2.016 122.428 120.300 0.186 0.000 2.748 63 Y HA 0.576 5.126 4.550 -0.000 0.000 0.359 63 Y C -0.477 175.585 175.900 0.270 0.000 1.030 63 Y CA -1.106 57.113 58.100 0.199 0.000 1.169 63 Y CB 0.195 38.758 38.460 0.173 0.000 1.127 63 Y HN 0.426 nan 8.280 nan 0.000 0.644 64 I N 2.463 122.977 120.570 -0.094 0.000 2.764 64 I HA 0.369 4.539 4.170 -0.000 0.000 0.294 64 I C 0.486 176.387 176.117 -0.360 0.000 1.045 64 I CA 0.194 61.378 61.300 -0.194 0.000 1.340 64 I CB 1.198 39.121 38.000 -0.127 0.000 1.436 64 I HN 0.449 nan 8.210 nan 0.000 0.567 65 T N 3.347 117.735 114.554 -0.277 0.000 3.905 65 T HA 0.185 4.535 4.350 -0.000 0.000 0.227 65 T C -0.423 174.183 174.700 -0.157 0.000 1.055 65 T CA -0.298 61.643 62.100 -0.265 0.000 1.607 65 T CB 0.215 68.933 68.868 -0.251 0.000 0.781 65 T HN 0.390 nan 8.240 nan 0.000 0.639 66 V N 2.221 122.052 119.914 -0.139 0.000 2.811 66 V HA 0.578 4.698 4.120 -0.000 0.000 0.302 66 V C -0.341 175.731 176.094 -0.038 0.000 1.063 66 V CA 0.578 62.842 62.300 -0.060 0.000 1.088 66 V CB 1.044 32.861 31.823 -0.010 0.000 0.982 66 V HN 0.595 nan 8.190 nan 0.000 0.485 67 K N 3.272 123.673 120.400 0.001 0.000 2.533 67 K HA 0.743 5.063 4.320 -0.000 0.000 0.272 67 K C -0.230 176.392 176.600 0.036 0.000 0.985 67 K CA -0.105 56.193 56.287 0.017 0.000 0.876 67 K CB 1.955 34.454 32.500 -0.001 0.000 1.452 67 K HN 1.340 nan 8.250 nan 0.000 0.439 68 G N 0.253 109.079 108.800 0.043 0.000 2.814 68 G HA2 0.244 4.204 3.960 -0.000 0.000 0.677 68 G HA3 0.244 4.204 3.960 -0.000 0.000 0.677 68 G C 0.323 175.255 174.900 0.052 0.000 1.429 68 G CA -0.133 44.990 45.100 0.040 0.000 0.868 68 G HN 1.279 nan 8.290 nan 0.000 0.553 69 G N -0.919 107.906 108.800 0.041 0.000 2.641 69 G HA2 0.453 4.413 3.960 -0.000 0.000 0.254 69 G HA3 0.453 4.413 3.960 -0.000 0.000 0.254 69 G C 1.237 176.168 174.900 0.052 0.000 1.315 69 G CA 1.025 46.149 45.100 0.040 0.000 0.907 69 G HN 2.626 nan 8.290 nan 0.000 0.572 70 G N -2.187 106.641 108.800 0.047 0.000 3.122 70 G HA2 0.673 4.633 3.960 -0.000 0.000 0.180 70 G HA3 0.673 4.633 3.960 -0.000 0.000 0.180 70 G C 1.101 176.043 174.900 0.069 0.000 1.279 70 G CA 0.237 45.365 45.100 0.045 0.000 0.987 70 G HN 0.815 nan 8.290 nan 0.000 0.589 71 I N 0.973 121.553 120.570 0.016 0.000 2.060 71 I HA -0.117 4.053 4.170 -0.000 0.000 0.233 71 I C 3.193 179.239 176.117 -0.118 0.000 1.054 71 I CA 2.317 63.588 61.300 -0.049 0.000 1.318 71 I CB -0.774 37.118 38.000 -0.180 0.000 1.054 71 I HN 0.484 nan 8.210 nan 0.000 0.395 72 S N 0.652 116.267 115.700 -0.140 0.000 2.420 72 S HA -0.169 4.301 4.470 -0.000 0.000 0.237 72 S C 2.161 176.732 174.600 -0.048 0.000 1.023 72 S CA 1.237 59.364 58.200 -0.122 0.000 0.991 72 S CB -1.608 61.537 63.200 -0.091 0.000 0.792 72 S HN 0.528 nan 8.310 nan 0.000 0.488 73 G N 0.864 109.660 108.800 -0.006 0.000 2.394 73 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.214 73 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.214 73 G C 1.523 176.463 174.900 0.066 0.000 1.176 73 G CA 0.640 45.753 45.100 0.022 0.000 0.786 73 G HN 0.584 nan 8.290 nan 0.000 0.533 74 Q N 0.193 120.079 119.800 0.143 0.000 1.990 74 Q HA 0.023 4.363 4.340 -0.000 0.000 0.200 74 Q C 3.086 179.250 176.000 0.274 0.000 0.980 74 Q CA 1.250 57.195 55.803 0.237 0.000 0.832 74 Q CB -0.331 28.651 28.738 0.408 0.000 0.897 74 Q HN 0.415 nan 8.270 nan 0.000 0.427 75 A N 1.105 124.131 122.820 0.343 0.000 1.884 75 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 75 A C 2.310 179.949 177.584 0.092 0.000 1.197 75 A CA 2.019 54.199 52.037 0.238 0.000 0.637 75 A CB -1.541 17.362 19.000 -0.162 0.000 0.827 75 A HN 0.532 nan 8.150 nan 0.000 0.450 76 G N -1.027 107.791 108.800 0.030 0.000 2.450 76 G HA2 0.015 3.975 3.960 -0.000 0.000 0.220 76 G HA3 0.015 3.975 3.960 -0.000 0.000 0.220 76 G C 1.673 176.587 174.900 0.023 0.000 1.130 76 G CA 1.517 46.624 45.100 0.011 0.000 0.760 76 G HN 0.872 nan 8.290 nan 0.000 0.557 77 A N 0.642 123.485 122.820 0.039 0.000 1.897 77 A HA 0.172 4.492 4.320 -0.000 0.000 0.215 77 A C 2.371 179.993 177.584 0.064 0.000 1.181 77 A CA 0.965 53.024 52.037 0.036 0.000 0.620 77 A CB -0.266 18.754 19.000 0.033 0.000 0.821 77 A HN 0.349 nan 8.150 nan 0.000 0.443 78 I N -0.781 119.829 120.570 0.065 0.000 2.163 78 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 78 I C 2.694 178.812 176.117 0.003 0.000 1.085 78 I CA 1.671 62.991 61.300 0.033 0.000 1.347 78 I CB -0.388 37.657 38.000 0.074 0.000 1.044 78 I HN 0.340 nan 8.210 nan 0.000 0.408 79 R N -0.015 120.490 120.500 0.008 0.000 2.139 79 R HA -0.267 4.073 4.340 -0.000 0.000 0.243 79 R C 2.320 178.583 176.300 -0.062 0.000 1.145 79 R CA 1.824 57.888 56.100 -0.060 0.000 0.976 79 R CB -0.364 29.891 30.300 -0.076 0.000 0.866 79 R HN 0.423 nan 8.270 nan 0.000 0.449 80 H N -0.874 118.136 119.070 -0.099 0.000 2.253 80 H HA -0.022 4.534 4.556 -0.000 0.000 0.299 80 H C 1.913 177.172 175.328 -0.114 0.000 1.064 80 H CA 2.270 58.266 56.048 -0.086 0.000 1.264 80 H CB -0.812 28.919 29.762 -0.051 0.000 1.371 80 H HN 0.297 nan 8.280 nan 0.000 0.493 81 G N 0.746 109.489 108.800 -0.096 0.000 2.505 81 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.220 81 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.220 81 G C 1.857 176.612 174.900 -0.242 0.000 1.145 81 G CA 1.383 46.340 45.100 -0.239 0.000 0.761 81 G HN 0.460 nan 8.290 nan 0.000 0.571 82 I N 0.095 120.559 120.570 -0.177 0.000 2.076 82 I HA -0.213 3.957 4.170 -0.000 0.000 0.237 82 I C 2.950 178.970 176.117 -0.161 0.000 1.059 82 I CA 1.846 63.057 61.300 -0.149 0.000 1.317 82 I CB -0.770 37.159 38.000 -0.119 0.000 1.037 82 I HN 0.220 nan 8.210 nan 0.000 0.398 83 T N 0.619 115.052 114.554 -0.200 0.000 2.881 83 T HA -0.133 4.217 4.350 -0.000 0.000 0.270 83 T C 2.032 176.639 174.700 -0.156 0.000 1.068 83 T CA 1.274 63.258 62.100 -0.193 0.000 1.131 83 T CB -0.061 68.627 68.868 -0.299 0.000 0.871 83 T HN 0.202 nan 8.240 nan 0.000 0.479 84 R N 0.501 120.863 120.500 -0.230 0.000 2.064 84 R HA 0.099 4.439 4.340 -0.000 0.000 0.228 84 R C 2.775 178.976 176.300 -0.165 0.000 1.144 84 R CA 1.377 57.335 56.100 -0.237 0.000 0.932 84 R CB -0.973 29.105 30.300 -0.371 0.000 0.833 84 R HN 0.411 nan 8.270 nan 0.000 0.429 85 A N 1.293 124.005 122.820 -0.178 0.000 2.125 85 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 85 A C 2.036 179.545 177.584 -0.124 0.000 1.156 85 A CA 0.835 52.794 52.037 -0.131 0.000 0.671 85 A CB -0.422 18.494 19.000 -0.139 0.000 0.794 85 A HN 0.172 nan 8.150 nan 0.000 0.459 86 L N -0.186 120.968 121.223 -0.114 0.000 2.263 86 L HA -0.179 4.161 4.340 -0.000 0.000 0.216 86 L C 2.433 179.248 176.870 -0.091 0.000 1.111 86 L CA 1.955 56.742 54.840 -0.088 0.000 0.773 86 L CB -0.515 41.509 42.059 -0.059 0.000 0.906 86 L HN 0.674 nan 8.230 nan 0.000 0.439 87 M N -1.899 117.643 119.600 -0.097 0.000 2.476 87 M HA -0.105 4.375 4.480 -0.000 0.000 0.262 87 M C 1.595 177.814 176.300 -0.135 0.000 1.079 87 M CA 1.375 56.624 55.300 -0.086 0.000 1.104 87 M CB -0.968 31.596 32.600 -0.061 0.000 1.409 87 M HN 0.343 nan 8.290 nan 0.000 0.467 88 E N -0.377 119.688 120.200 -0.226 0.000 2.150 88 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 88 E C 1.321 177.612 176.600 -0.516 0.000 0.985 88 E CA 1.216 57.411 56.400 -0.342 0.000 0.814 88 E CB -0.330 29.112 29.700 -0.430 0.000 0.752 88 E HN 0.649 nan 8.360 nan 0.000 0.466 89 Y N 0.794 120.668 120.300 -0.710 0.000 2.511 89 Y HA 0.070 4.620 4.550 -0.000 0.000 0.279 89 Y C -0.451 175.343 175.900 -0.177 0.000 1.157 89 Y CA 0.543 58.368 58.100 -0.458 0.000 1.300 89 Y CB 0.780 39.046 38.460 -0.323 0.000 1.052 89 Y HN -0.177 nan 8.280 nan 0.000 0.529 90 D N -0.671 119.640 120.400 -0.148 0.000 2.301 90 D HA 0.059 4.699 4.640 -0.000 0.000 0.187 90 D C -0.361 175.894 176.300 -0.076 0.000 1.264 90 D CA -0.090 53.833 54.000 -0.129 0.000 0.849 90 D CB 0.498 41.236 40.800 -0.104 0.000 1.828 90 D HN -0.074 nan 8.370 nan 0.000 0.526 91 E N 1.356 121.516 120.200 -0.067 0.000 2.494 91 E HA 0.076 4.426 4.350 -0.000 0.000 0.193 91 E C 0.665 177.248 176.600 -0.030 0.000 1.074 91 E CA 0.257 56.631 56.400 -0.043 0.000 0.867 91 E CB 0.449 30.128 29.700 -0.035 0.000 0.924 91 E HN 0.318 nan 8.360 nan 0.000 0.502 92 S N 0.230 115.911 115.700 -0.031 0.000 2.470 92 S HA -0.047 4.423 4.470 -0.000 0.000 0.222 92 S C 1.693 176.289 174.600 -0.008 0.000 1.024 92 S CA 0.024 58.212 58.200 -0.020 0.000 0.931 92 S CB 0.144 63.329 63.200 -0.024 0.000 0.791 92 S HN 0.208 nan 8.310 nan 0.000 0.513 93 L N 0.562 121.784 121.223 -0.003 0.000 2.549 93 L HA 0.177 4.517 4.340 -0.000 0.000 0.230 93 L C 1.977 178.864 176.870 0.029 0.000 1.162 93 L CA 0.988 55.839 54.840 0.019 0.000 0.834 93 L CB -0.840 41.239 42.059 0.033 0.000 0.947 93 L HN -0.040 nan 8.230 nan 0.000 0.452 94 R N 0.753 121.261 120.500 0.013 0.000 2.103 94 R HA -0.205 4.135 4.340 -0.000 0.000 0.234 94 R C 2.591 178.901 176.300 0.016 0.000 1.132 94 R CA 1.814 57.924 56.100 0.017 0.000 0.925 94 R CB -1.215 29.087 30.300 0.003 0.000 0.842 94 R HN 0.614 nan 8.270 nan 0.000 0.430 95 S N 0.864 116.565 115.700 0.002 0.000 2.372 95 S HA -0.184 4.286 4.470 -0.000 0.000 0.227 95 S C 1.594 176.183 174.600 -0.019 0.000 1.044 95 S CA 1.820 60.014 58.200 -0.009 0.000 1.050 95 S CB -0.066 63.128 63.200 -0.010 0.000 0.901 95 S HN 0.343 nan 8.310 nan 0.000 0.447 96 E N 1.260 121.457 120.200 -0.005 0.000 2.106 96 E HA -0.028 4.322 4.350 -0.000 0.000 0.192 96 E C 2.264 178.850 176.600 -0.024 0.000 0.984 96 E CA 0.785 57.179 56.400 -0.011 0.000 0.806 96 E CB -0.672 29.040 29.700 0.020 0.000 0.750 96 E HN 0.548 nan 8.360 nan 0.000 0.458 97 L N 0.517 121.775 121.223 0.058 0.000 1.988 97 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 97 L C 2.943 179.784 176.870 -0.048 0.000 1.071 97 L CA 1.307 56.267 54.840 0.200 0.000 0.744 97 L CB -0.497 41.730 42.059 0.279 0.000 0.893 97 L HN 0.062 nan 8.230 nan 0.000 0.433 98 R N 0.976 121.473 120.500 -0.006 0.000 2.096 98 R HA -0.222 4.118 4.340 -0.000 0.000 0.235 98 R C 2.333 178.552 176.300 -0.136 0.000 1.127 98 R CA 1.613 57.689 56.100 -0.039 0.000 0.968 98 R CB -0.164 30.134 30.300 -0.003 0.000 0.861 98 R HN 0.202 nan 8.270 nan 0.000 0.440 99 K N -0.125 120.190 120.400 -0.141 0.000 2.286 99 K HA -0.144 4.176 4.320 -0.000 0.000 0.203 99 K C 0.515 176.973 176.600 -0.236 0.000 1.045 99 K CA 1.603 57.801 56.287 -0.148 0.000 0.935 99 K CB -0.042 32.389 32.500 -0.114 0.000 0.737 99 K HN 0.282 nan 8.250 nan 0.000 0.460 100 A N 0.334 122.885 122.820 -0.449 0.000 2.793 100 A HA 0.373 4.693 4.320 -0.000 0.000 0.301 100 A C 0.260 177.428 177.584 -0.693 0.000 1.172 100 A CA 0.120 51.784 52.037 -0.622 0.000 0.973 100 A CB 0.125 18.591 19.000 -0.888 0.000 1.164 100 A HN 0.330 nan 8.150 nan 0.000 0.542 101 G N -0.487 108.115 108.800 -0.330 0.000 2.354 101 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.278 101 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.278 101 G C 0.241 175.229 174.900 0.147 0.000 0.953 101 G CA 0.729 45.777 45.100 -0.088 0.000 1.346 101 G HN 0.591 nan 8.290 nan 0.000 0.467 102 F N -0.471 119.503 119.950 0.040 0.000 2.495 102 F HA 0.029 4.556 4.527 -0.000 0.000 0.272 102 F C 2.536 178.385 175.800 0.083 0.000 0.919 102 F CA 0.297 58.329 58.000 0.054 0.000 1.178 102 F CB -0.146 38.864 39.000 0.016 0.000 1.030 102 F HN 0.341 nan 8.300 nan 0.000 0.777 103 V N -0.176 119.885 119.914 0.245 0.000 2.490 103 V HA -0.118 4.002 4.120 -0.000 0.000 0.250 103 V C 1.183 177.421 176.094 0.239 0.000 1.061 103 V CA 1.361 63.740 62.300 0.132 0.000 1.064 103 V CB -1.801 30.065 31.823 0.072 0.000 0.670 103 V HN 0.381 nan 8.190 nan 0.000 0.461 104 T N 0.558 115.238 114.554 0.210 0.000 2.932 104 T HA 0.218 4.568 4.350 -0.000 0.000 0.312 104 T C 0.142 174.951 174.700 0.181 0.000 1.071 104 T CA -0.481 61.718 62.100 0.165 0.000 1.128 104 T CB 0.804 69.725 68.868 0.089 0.000 0.984 104 T HN 0.549 nan 8.240 nan 0.000 0.549 105 R N 2.328 122.859 120.500 0.051 0.000 2.275 105 R HA 0.188 4.528 4.340 -0.000 0.000 0.326 105 R C -0.960 175.278 176.300 -0.104 0.000 0.973 105 R CA -0.661 55.334 56.100 -0.175 0.000 0.854 105 R CB 0.736 30.944 30.300 -0.155 0.000 1.156 105 R HN 0.771 nan 8.270 nan 0.000 0.487 106 D N 3.179 123.513 120.400 -0.110 0.000 2.380 106 D HA -0.003 4.637 4.640 -0.000 0.000 0.270 106 D C -0.145 176.119 176.300 -0.059 0.000 1.363 106 D CA 0.341 54.305 54.000 -0.060 0.000 1.057 106 D CB 0.366 41.137 40.800 -0.048 0.000 1.096 106 D HN 0.465 nan 8.370 nan 0.000 0.524 107 A N 5.764 128.561 122.820 -0.040 0.000 3.030 107 A HA 0.173 4.493 4.320 -0.000 0.000 0.273 107 A C 0.456 178.027 177.584 -0.022 0.000 1.841 107 A CA -0.077 51.942 52.037 -0.030 0.000 1.479 107 A CB -0.166 18.824 19.000 -0.018 0.000 1.048 107 A HN 0.433 nan 8.150 nan 0.000 0.612 108 R N 0.713 121.198 120.500 -0.025 0.000 2.744 108 R HA 0.675 5.015 4.340 -0.000 0.000 0.279 108 R C -0.854 175.436 176.300 -0.017 0.000 0.977 108 R CA -0.737 55.352 56.100 -0.018 0.000 0.906 108 R CB 1.931 32.220 30.300 -0.018 0.000 1.197 108 R HN 0.636 nan 8.270 nan 0.000 0.463 109 Q N 0.511 120.304 119.800 -0.011 0.000 2.782 109 Q HA 0.248 4.588 4.340 -0.000 0.000 0.308 109 Q C -0.992 175.004 176.000 -0.006 0.000 0.883 109 Q CA -0.684 55.114 55.803 -0.009 0.000 0.755 109 Q CB 2.188 30.921 28.738 -0.007 0.000 1.454 109 Q HN 0.370 nan 8.270 nan 0.000 0.452 110 V N 1.639 121.551 119.914 -0.004 0.000 2.928 110 V HA -0.110 4.010 4.120 -0.000 0.000 0.307 110 V C 0.396 176.489 176.094 -0.002 0.000 1.105 110 V CA 0.666 62.965 62.300 -0.002 0.000 1.223 110 V CB 0.347 32.170 31.823 -0.001 0.000 0.930 110 V HN 0.623 nan 8.190 nan 0.000 0.499 111 E N 3.799 123.999 120.200 -0.001 0.000 2.130 111 E HA 0.324 4.674 4.350 -0.000 0.000 0.284 111 E C 0.199 176.799 176.600 0.001 0.000 1.018 111 E CA -0.670 55.730 56.400 -0.000 0.000 0.817 111 E CB 0.475 30.176 29.700 0.000 0.000 1.078 111 E HN 0.587 nan 8.360 nan 0.000 0.396 112 R N 3.672 124.173 120.500 0.001 0.000 2.513 112 R HA -0.048 4.292 4.340 -0.000 0.000 0.333 112 R C -0.008 176.294 176.300 0.003 0.000 0.925 112 R CA -0.048 56.053 56.100 0.002 0.000 1.072 112 R CB 0.115 30.416 30.300 0.002 0.000 0.914 112 R HN 0.281 nan 8.270 nan 0.000 0.408 113 K N 3.818 124.220 120.400 0.003 0.000 2.430 113 K HA -0.045 4.275 4.320 -0.000 0.000 0.280 113 K C -0.720 175.883 176.600 0.004 0.000 1.063 113 K CA 0.082 56.371 56.287 0.004 0.000 1.071 113 K CB 0.459 32.961 32.500 0.004 0.000 0.899 113 K HN 0.471 nan 8.250 nan 0.000 0.473 114 K N 2.328 122.731 120.400 0.005 0.000 2.154 114 K HA 0.146 4.466 4.320 -0.000 0.000 0.264 114 K C -0.466 176.137 176.600 0.005 0.000 1.008 114 K CA -0.654 55.635 56.287 0.005 0.000 0.937 114 K CB 1.525 34.028 32.500 0.005 0.000 1.002 114 K HN 0.388 nan 8.250 nan 0.000 0.469 115 V N 1.976 121.892 119.914 0.004 0.000 2.637 115 V HA 0.374 4.494 4.120 -0.000 0.000 0.296 115 V C 1.057 177.154 176.094 0.005 0.000 1.046 115 V CA 1.729 64.032 62.300 0.004 0.000 1.066 115 V CB 0.011 31.835 31.823 0.002 0.000 0.968 115 V HN 0.948 nan 8.190 nan 0.000 0.483 116 G N 4.674 113.478 108.800 0.007 0.000 2.254 116 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.225 116 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.225 116 G C -0.043 174.865 174.900 0.014 0.000 1.003 116 G CA 0.144 45.249 45.100 0.008 0.000 0.622 116 G HN 0.852 nan 8.290 nan 0.000 0.507 117 L N 0.065 121.296 121.223 0.014 0.000 2.352 117 L HA 0.600 4.940 4.340 -0.000 0.000 0.269 117 L C 1.670 178.549 176.870 0.015 0.000 1.034 117 L CA -0.955 53.895 54.840 0.017 0.000 0.806 117 L CB 1.469 43.538 42.059 0.015 0.000 1.244 117 L HN 0.107 nan 8.230 nan 0.000 0.447 118 R N 0.780 121.290 120.500 0.017 0.000 2.254 118 R HA 0.090 4.430 4.340 -0.000 0.000 0.195 118 R C 0.470 176.775 176.300 0.010 0.000 0.957 118 R CA 0.702 56.809 56.100 0.013 0.000 1.024 118 R CB 0.463 30.772 30.300 0.014 0.000 0.952 118 R HN 0.525 nan 8.270 nan 0.000 0.484 119 K N -0.694 119.711 120.400 0.009 0.000 3.439 119 K HA 0.136 4.456 4.320 -0.000 0.000 0.170 119 K C -0.490 176.114 176.600 0.006 0.000 1.035 119 K CA 0.545 56.836 56.287 0.007 0.000 0.794 119 K CB 0.554 33.057 32.500 0.005 0.000 0.795 119 K HN 0.110 nan 8.250 nan 0.000 0.519 120 A N 0.698 123.523 122.820 0.007 0.000 3.408 120 A HA -0.287 4.033 4.320 -0.000 0.000 0.269 120 A C 1.149 178.737 177.584 0.008 0.000 1.124 120 A CA 2.070 54.111 52.037 0.006 0.000 0.999 120 A CB -0.717 18.286 19.000 0.004 0.000 1.067 120 A HN 0.647 nan 8.150 nan 0.000 0.815 121 R N -2.531 117.975 120.500 0.010 0.000 3.730 121 R HA 0.108 4.448 4.340 -0.000 0.000 0.089 121 R C 0.788 177.097 176.300 0.016 0.000 0.744 121 R CA 0.310 56.417 56.100 0.011 0.000 1.870 121 R CB -0.161 30.144 30.300 0.008 0.000 1.596 121 R HN 0.566 nan 8.270 nan 0.000 0.447 122 R N 3.196 123.705 120.500 0.014 0.000 2.483 122 R HA 0.041 4.381 4.340 -0.000 0.000 0.329 122 R C -0.468 175.848 176.300 0.027 0.000 0.961 122 R CA 0.421 56.531 56.100 0.017 0.000 1.041 122 R CB 0.334 30.640 30.300 0.011 0.000 0.930 122 R HN -0.044 nan 8.270 nan 0.000 0.413 123 R N 6.141 126.665 120.500 0.040 0.000 2.254 123 R HA 0.242 4.582 4.340 -0.000 0.000 0.318 123 R C -1.955 174.388 176.300 0.072 0.000 1.031 123 R CA -1.780 54.359 56.100 0.064 0.000 0.905 123 R CB 1.116 31.472 30.300 0.094 0.000 1.050 123 R HN 0.625 nan 8.270 nan 0.000 0.456 124 P HA -0.054 nan 4.420 nan 0.000 0.263 124 P C -0.672 176.689 177.300 0.103 0.000 1.195 124 P CA -0.065 63.077 63.100 0.069 0.000 0.762 124 P CB 0.527 32.267 31.700 0.066 0.000 0.799 125 Q N 2.462 122.273 119.800 0.019 0.000 2.300 125 Q HA 0.072 4.412 4.340 -0.000 0.000 0.280 125 Q C -0.059 175.923 176.000 -0.030 0.000 1.033 125 Q CA 0.031 55.779 55.803 -0.093 0.000 0.903 125 Q CB -0.020 28.635 28.738 -0.139 0.000 1.195 125 Q HN 0.541 nan 8.270 nan 0.000 0.386 126 F N 1.113 121.062 119.950 -0.001 0.000 2.553 126 F HA 0.130 4.657 4.527 -0.000 0.000 0.282 126 F C 1.694 177.493 175.800 -0.001 0.000 1.089 126 F CA 0.042 58.041 58.000 -0.001 0.000 1.411 126 F CB -0.552 38.447 39.000 -0.001 0.000 1.125 126 F HN 0.810 nan 8.300 nan 0.000 0.610 127 S N 0.710 116.103 115.700 -0.511 0.000 4.121 127 S HA -0.497 3.973 4.470 -0.000 0.000 0.536 127 S C 0.728 175.348 174.600 0.033 0.000 1.276 127 S CA 1.528 59.581 58.200 -0.246 0.000 3.653 127 S CB -1.968 61.133 63.200 -0.164 0.000 1.971 127 S HN 0.598 nan 8.310 nan 0.000 0.457 128 K N 4.800 125.235 120.400 0.058 0.000 2.405 128 K HA 0.274 4.594 4.320 -0.000 0.000 0.276 128 K C 0.397 177.079 176.600 0.136 0.000 1.099 128 K CA 0.645 56.979 56.287 0.079 0.000 1.120 128 K CB 0.019 32.552 32.500 0.056 0.000 0.877 128 K HN 0.592 nan 8.250 nan 0.000 0.472 129 R N 0.000 120.571 120.500 0.118 0.000 2.786 129 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 129 R CA 0.000 56.166 56.100 0.109 0.000 0.921 129 R CB 0.000 30.388 30.300 0.147 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535