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 1sql_1_O DATA FIRST_RESID 1 DATA SEQUENCE GDKLILKGLK FYGFHGAIAE ERTLGQMFLV DIDAWVSLKK AGESDNLEDT DATA SEQUENCE ISYVDIFSLA KEIVEGSPRN LLETVAELIA SKTLEKFHQI NAVRVKLSKP DATA SEQUENCE NVALIKSTID YLGVDIFRQR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.952 174.900 0.086 0.000 0.946 1 G CA 0.000 45.208 45.100 0.181 0.000 0.502 2 D N 2.146 122.576 120.400 0.050 0.000 2.344 2 D HA 0.556 5.196 4.640 0.000 0.000 0.244 2 D C 0.252 176.482 176.300 -0.117 0.000 1.134 2 D CA 0.434 54.416 54.000 -0.029 0.000 0.930 2 D CB 1.276 42.072 40.800 -0.007 0.000 1.175 2 D HN 0.678 nan 8.370 nan 0.000 0.437 3 K N -0.552 119.740 120.400 -0.180 0.000 2.587 3 K HA 0.431 4.751 4.320 0.000 0.000 0.276 3 K C -1.334 175.159 176.600 -0.179 0.000 0.956 3 K CA -0.854 55.272 56.287 -0.269 0.000 0.857 3 K CB 0.999 33.111 32.500 -0.646 0.000 1.431 3 K HN 0.198 nan 8.250 nan 0.000 0.420 4 L N 2.168 123.306 121.223 -0.142 0.000 2.312 4 L HA 0.421 4.761 4.340 0.000 0.000 0.281 4 L C -0.700 176.110 176.870 -0.099 0.000 1.070 4 L CA -1.112 53.687 54.840 -0.068 0.000 0.805 4 L CB 0.778 42.821 42.059 -0.027 0.000 1.174 4 L HN 0.508 nan 8.230 nan 0.000 0.434 5 I N 4.335 124.858 120.570 -0.077 0.000 2.436 5 I HA 0.354 4.524 4.170 0.000 0.000 0.289 5 I C -0.712 175.353 176.117 -0.087 0.000 1.010 5 I CA -0.166 61.076 61.300 -0.096 0.000 1.098 5 I CB 1.779 39.712 38.000 -0.112 0.000 1.266 5 I HN 0.258 nan 8.210 nan 0.000 0.434 6 L N 6.894 128.084 121.223 -0.054 0.000 2.342 6 L HA 0.552 4.892 4.340 0.000 0.000 0.276 6 L C -0.136 176.713 176.870 -0.035 0.000 0.997 6 L CA -0.324 54.496 54.840 -0.032 0.000 0.838 6 L CB 0.946 43.039 42.059 0.057 0.000 1.224 6 L HN 0.326 nan 8.230 nan 0.000 0.416 7 K N 1.978 122.339 120.400 -0.063 0.000 2.221 7 K HA 0.595 4.915 4.320 0.000 0.000 0.258 7 K C 0.601 177.156 176.600 -0.074 0.000 0.944 7 K CA -0.225 56.023 56.287 -0.064 0.000 0.823 7 K CB 1.817 34.275 32.500 -0.071 0.000 1.113 7 K HN 0.639 nan 8.250 nan 0.000 0.431 8 G N 3.845 112.596 108.800 -0.082 0.000 2.366 8 G HA2 -0.241 3.719 3.960 0.000 0.000 0.299 8 G HA3 -0.241 3.719 3.960 0.000 0.000 0.299 8 G C 0.034 174.856 174.900 -0.130 0.000 1.020 8 G CA 0.264 45.301 45.100 -0.104 0.000 1.026 8 G HN 0.481 nan 8.290 nan 0.000 0.512 9 L N -0.456 120.673 121.223 -0.157 0.000 2.367 9 L HA 0.366 4.706 4.340 0.000 0.000 0.275 9 L C 0.863 177.469 176.870 -0.440 0.000 1.129 9 L CA 0.007 54.661 54.840 -0.311 0.000 0.839 9 L CB 0.821 42.660 42.059 -0.367 0.000 1.133 9 L HN 0.098 nan 8.230 nan 0.000 0.453 10 K N 3.977 124.102 120.400 -0.458 0.000 2.293 10 K HA 0.558 4.878 4.320 0.000 0.000 0.267 10 K C -1.332 175.082 176.600 -0.310 0.000 1.010 10 K CA -0.417 55.704 56.287 -0.277 0.000 0.875 10 K CB 1.326 33.764 32.500 -0.103 0.000 1.106 10 K HN 0.204 nan 8.250 nan 0.000 0.450 11 F N 1.436 121.461 119.950 0.124 0.000 2.563 11 F HA 0.282 4.809 4.527 0.000 0.000 0.316 11 F C -0.326 175.589 175.800 0.192 0.000 1.076 11 F CA -1.192 56.886 58.000 0.129 0.000 0.921 11 F CB 0.982 40.013 39.000 0.051 0.000 1.209 11 F HN 0.358 nan 8.300 nan 0.000 0.462 12 Y N 1.166 121.639 120.300 0.287 0.000 2.326 12 Y HA 0.676 5.226 4.550 0.000 0.000 0.337 12 Y C 0.107 176.049 175.900 0.069 0.000 1.023 12 Y CA -0.298 57.893 58.100 0.151 0.000 1.143 12 Y CB 0.989 39.475 38.460 0.043 0.000 1.183 12 Y HN 0.673 nan 8.280 nan 0.000 0.485 13 G N 3.208 111.858 108.800 -0.250 0.000 2.921 13 G HA2 0.428 4.389 3.960 0.000 0.000 0.291 13 G HA3 0.428 4.389 3.960 0.000 0.000 0.291 13 G C -1.595 172.931 174.900 -0.624 0.000 1.370 13 G CA -0.809 44.100 45.100 -0.320 0.000 0.847 13 G HN 0.428 nan 8.290 nan 0.000 0.532 14 F N 0.687 120.388 119.950 -0.416 0.000 2.835 14 F HA 0.356 4.883 4.527 0.000 0.000 0.342 14 F C 0.579 176.202 175.800 -0.294 0.000 1.202 14 F CA -0.803 57.055 58.000 -0.237 0.000 1.240 14 F CB 0.115 39.030 39.000 -0.141 0.000 1.005 14 F HN 0.163 nan 8.300 nan 0.000 0.507 15 H N 0.584 119.751 119.070 0.163 0.000 2.551 15 H HA 0.755 5.311 4.556 0.000 0.000 0.358 15 H C 0.685 176.144 175.328 0.220 0.000 1.151 15 H CA 0.003 56.131 56.048 0.134 0.000 1.374 15 H CB 1.428 31.171 29.762 -0.032 0.000 1.473 15 H HN 0.415 nan 8.280 nan 0.000 0.574 16 G N -1.049 107.903 108.800 0.254 0.000 2.350 16 G HA2 0.294 4.254 3.960 0.000 0.000 0.305 16 G HA3 0.294 4.254 3.960 0.000 0.000 0.305 16 G C -0.053 174.919 174.900 0.120 0.000 1.479 16 G CA -0.116 45.088 45.100 0.174 0.000 0.949 16 G HN 0.632 nan 8.290 nan 0.000 0.651 17 A N -0.232 122.642 122.820 0.090 0.000 2.095 17 A HA 0.493 4.813 4.320 0.000 0.000 0.212 17 A C 1.180 178.798 177.584 0.057 0.000 1.162 17 A CA 0.783 52.860 52.037 0.067 0.000 0.753 17 A CB -0.159 18.874 19.000 0.054 0.000 0.840 17 A HN 0.717 nan 8.150 nan 0.000 0.468 18 I N -0.415 120.190 120.570 0.058 0.000 2.581 18 I HA 0.293 4.463 4.170 0.000 0.000 0.288 18 I C 1.674 177.825 176.117 0.056 0.000 1.047 18 I CA 0.186 61.516 61.300 0.049 0.000 1.374 18 I CB 0.422 38.448 38.000 0.043 0.000 1.423 18 I HN 0.172 nan 8.210 nan 0.000 0.549 19 A N 4.281 127.129 122.820 0.048 0.000 1.873 19 A HA -0.116 4.204 4.320 0.000 0.000 0.215 19 A C 1.863 179.483 177.584 0.060 0.000 1.186 19 A CA 1.083 53.150 52.037 0.050 0.000 0.616 19 A CB -0.429 18.593 19.000 0.038 0.000 0.823 19 A HN 0.745 nan 8.150 nan 0.000 0.442 20 E N 0.313 120.545 120.200 0.055 0.000 2.209 20 E HA -0.169 4.181 4.350 0.000 0.000 0.196 20 E C 1.840 178.488 176.600 0.080 0.000 0.993 20 E CA 1.402 57.839 56.400 0.061 0.000 0.819 20 E CB -0.240 29.488 29.700 0.047 0.000 0.745 20 E HN 0.759 nan 8.360 nan 0.000 0.477 21 E N -0.257 119.990 120.200 0.077 0.000 2.107 21 E HA -0.121 4.229 4.350 0.000 0.000 0.191 21 E C 2.024 178.711 176.600 0.145 0.000 0.982 21 E CA 0.579 57.031 56.400 0.088 0.000 0.809 21 E CB 0.035 29.782 29.700 0.078 0.000 0.756 21 E HN 0.002 nan 8.360 nan 0.000 0.459 22 R N -0.063 120.525 120.500 0.146 0.000 2.115 22 R HA -0.050 4.290 4.340 0.000 0.000 0.230 22 R C 2.192 178.645 176.300 0.256 0.000 1.111 22 R CA 1.487 57.697 56.100 0.184 0.000 0.976 22 R CB -0.236 30.124 30.300 0.100 0.000 0.870 22 R HN 0.088 nan 8.270 nan 0.000 0.445 23 T N 0.138 114.809 114.554 0.195 0.000 2.809 23 T HA 0.036 4.386 4.350 0.000 0.000 0.260 23 T C 1.677 176.562 174.700 0.308 0.000 1.039 23 T CA 0.807 63.021 62.100 0.190 0.000 1.141 23 T CB -0.038 68.897 68.868 0.111 0.000 0.869 23 T HN 0.084 nan 8.240 nan 0.000 0.437 24 L N 0.318 121.692 121.223 0.251 0.000 2.127 24 L HA 0.252 4.592 4.340 0.000 0.000 0.203 24 L C 1.576 178.586 176.870 0.232 0.000 1.080 24 L CA 0.612 55.592 54.840 0.233 0.000 0.768 24 L CB -0.970 41.167 42.059 0.131 0.000 0.924 24 L HN 0.571 nan 8.230 nan 0.000 0.444 25 G N 0.313 109.150 108.800 0.061 0.000 2.796 25 G HA2 -0.158 3.802 3.960 0.000 0.000 0.571 25 G HA3 -0.158 3.802 3.960 0.000 0.000 0.571 25 G C -0.787 173.834 174.900 -0.466 0.000 1.370 25 G CA -0.004 44.808 45.100 -0.481 0.000 0.856 25 G HN 0.496 nan 8.290 nan 0.000 0.538 26 Q N -2.340 116.851 119.800 -1.016 0.000 2.804 26 Q HA 0.685 5.025 4.340 0.000 0.000 0.302 26 Q C -0.854 174.530 176.000 -1.027 0.000 0.885 26 Q CA -1.159 54.141 55.803 -0.838 0.000 0.759 26 Q CB 0.950 29.374 28.738 -0.523 0.000 1.465 26 Q HN 1.068 nan 8.270 nan 0.000 0.432 27 M N 1.079 120.324 119.600 -0.591 0.000 2.274 27 M HA 0.586 5.066 4.480 0.000 0.000 0.344 27 M C -1.775 174.264 176.300 -0.434 0.000 1.161 27 M CA -0.129 54.994 55.300 -0.296 0.000 1.126 27 M CB 0.627 33.172 32.600 -0.091 0.000 1.522 27 M HN 0.567 nan 8.290 nan 0.000 0.461 28 F N 3.844 123.746 119.950 -0.080 0.000 2.551 28 F HA 0.560 5.087 4.527 0.000 0.000 0.316 28 F C -0.756 175.015 175.800 -0.048 0.000 1.089 28 F CA -0.771 57.209 58.000 -0.033 0.000 0.915 28 F CB 1.344 40.368 39.000 0.039 0.000 1.186 28 F HN 0.387 nan 8.300 nan 0.000 0.456 29 L N 4.328 125.585 121.223 0.056 0.000 2.296 29 L HA 0.817 5.157 4.340 0.000 0.000 0.286 29 L C -1.500 175.349 176.870 -0.035 0.000 1.023 29 L CA -0.664 54.135 54.840 -0.067 0.000 0.812 29 L CB 1.141 43.078 42.059 -0.205 0.000 1.223 29 L HN 0.429 nan 8.230 nan 0.000 0.421 30 V N 3.597 123.484 119.914 -0.045 0.000 2.577 30 V HA 0.446 4.566 4.120 0.000 0.000 0.303 30 V C -1.048 175.034 176.094 -0.020 0.000 1.042 30 V CA -0.805 61.499 62.300 0.005 0.000 0.872 30 V CB 1.917 33.808 31.823 0.114 0.000 0.998 30 V HN 0.637 nan 8.190 nan 0.000 0.423 31 D N 4.065 124.458 120.400 -0.013 0.000 2.248 31 D HA 0.733 5.373 4.640 0.000 0.000 0.246 31 D C -0.642 175.678 176.300 0.033 0.000 1.027 31 D CA -0.091 53.905 54.000 -0.006 0.000 0.853 31 D CB 2.553 43.343 40.800 -0.016 0.000 1.243 31 D HN 0.385 nan 8.370 nan 0.000 0.462 32 I N 1.435 122.023 120.570 0.030 0.000 2.534 32 I HA 0.196 4.366 4.170 0.000 0.000 0.288 32 I C -1.115 175.005 176.117 0.005 0.000 1.077 32 I CA -0.802 60.527 61.300 0.048 0.000 1.051 32 I CB 2.168 40.206 38.000 0.063 0.000 1.234 32 I HN 0.013 nan 8.210 nan 0.000 0.425 33 D N 5.721 126.125 120.400 0.007 0.000 2.425 33 D HA 0.559 5.199 4.640 0.000 0.000 0.240 33 D C -0.455 175.786 176.300 -0.097 0.000 1.080 33 D CA -0.119 53.784 54.000 -0.160 0.000 0.836 33 D CB 2.147 42.738 40.800 -0.349 0.000 1.125 33 D HN 0.539 nan 8.370 nan 0.000 0.525 34 A N 3.226 125.977 122.820 -0.115 0.000 2.256 34 A HA 0.320 4.640 4.320 0.000 0.000 0.317 34 A C -0.418 177.167 177.584 0.002 0.000 1.318 34 A CA -0.818 51.238 52.037 0.031 0.000 0.894 34 A CB 0.529 19.527 19.000 -0.004 0.000 1.165 34 A HN 0.496 nan 8.150 nan 0.000 0.525 35 W N 2.776 124.102 121.300 0.044 0.000 2.446 35 W HA 0.409 5.069 4.660 0.000 0.000 0.316 35 W C -0.244 176.287 176.519 0.020 0.000 1.376 35 W CA 0.411 57.788 57.345 0.053 0.000 1.300 35 W CB 1.279 30.801 29.460 0.103 0.000 1.351 35 W HN 0.525 nan 8.180 nan 0.000 0.530 36 V N 4.083 124.090 119.914 0.155 0.000 2.851 36 V HA 0.098 4.219 4.120 0.000 0.000 0.290 36 V C -0.371 175.753 176.094 0.050 0.000 1.330 36 V CA -0.579 61.772 62.300 0.085 0.000 0.944 36 V CB 1.823 33.660 31.823 0.024 0.000 1.090 36 V HN 0.410 nan 8.190 nan 0.000 0.436 37 S N 5.967 121.698 115.700 0.051 0.000 2.509 37 S HA 0.288 4.758 4.470 0.000 0.000 0.287 37 S C 0.716 175.323 174.600 0.012 0.000 1.248 37 S CA -0.007 58.215 58.200 0.036 0.000 1.089 37 S CB 0.053 63.274 63.200 0.036 0.000 0.900 37 S HN 0.707 nan 8.310 nan 0.000 0.496 38 L N 4.389 125.615 121.223 0.005 0.000 2.640 38 L HA 0.242 4.582 4.340 0.000 0.000 0.230 38 L C 2.099 178.968 176.870 -0.002 0.000 1.123 38 L CA -0.151 54.686 54.840 -0.006 0.000 0.900 38 L CB -0.241 41.809 42.059 -0.014 0.000 1.146 38 L HN 0.534 nan 8.230 nan 0.000 0.484 39 K N 1.620 122.023 120.400 0.005 0.000 2.032 39 K HA -0.229 4.091 4.320 0.000 0.000 0.209 39 K C 2.065 178.668 176.600 0.004 0.000 1.048 39 K CA 1.676 57.966 56.287 0.006 0.000 0.927 39 K CB 0.013 32.520 32.500 0.011 0.000 0.712 39 K HN 0.105 nan 8.250 nan 0.000 0.441 40 K N -0.390 120.013 120.400 0.005 0.000 1.991 40 K HA -0.140 4.180 4.320 0.000 0.000 0.212 40 K C 1.994 178.593 176.600 -0.000 0.000 1.049 40 K CA 1.566 57.856 56.287 0.005 0.000 0.932 40 K CB -0.429 32.075 32.500 0.007 0.000 0.717 40 K HN 0.206 nan 8.250 nan 0.000 0.441 41 A N 0.696 123.512 122.820 -0.005 0.000 1.940 41 A HA -0.119 4.201 4.320 0.000 0.000 0.219 41 A C 2.332 179.909 177.584 -0.011 0.000 1.176 41 A CA 2.031 54.061 52.037 -0.012 0.000 0.631 41 A CB -1.259 17.727 19.000 -0.023 0.000 0.814 41 A HN 0.620 nan 8.150 nan 0.000 0.446 42 G N -0.868 107.928 108.800 -0.008 0.000 2.448 42 G HA2 -0.164 3.796 3.960 0.000 0.000 0.219 42 G HA3 -0.164 3.796 3.960 0.000 0.000 0.219 42 G C 1.406 176.305 174.900 -0.003 0.000 1.127 42 G CA 0.986 46.083 45.100 -0.006 0.000 0.766 42 G HN 0.681 nan 8.290 nan 0.000 0.552 43 E N -0.002 120.197 120.200 -0.001 0.000 2.276 43 E HA 0.002 4.352 4.350 0.000 0.000 0.193 43 E C 2.644 179.243 176.600 -0.001 0.000 0.983 43 E CA 0.726 57.126 56.400 0.000 0.000 0.861 43 E CB 0.259 29.960 29.700 0.002 0.000 0.817 43 E HN 0.546 nan 8.360 nan 0.000 0.485 44 S N 0.313 116.012 115.700 -0.002 0.000 2.470 44 S HA -0.059 4.411 4.470 0.000 0.000 0.222 44 S C 0.813 175.410 174.600 -0.005 0.000 1.024 44 S CA 0.635 58.834 58.200 -0.002 0.000 0.931 44 S CB 0.251 63.451 63.200 -0.001 0.000 0.791 44 S HN 0.147 nan 8.310 nan 0.000 0.513 45 D N 1.012 121.407 120.400 -0.008 0.000 2.837 45 D HA -0.191 4.449 4.640 0.000 0.000 0.230 45 D C -0.617 175.674 176.300 -0.014 0.000 1.152 45 D CA 0.817 54.810 54.000 -0.012 0.000 0.736 45 D CB -1.916 38.879 40.800 -0.008 0.000 1.084 45 D HN 0.585 nan 8.370 nan 0.000 0.429 46 N N 0.409 119.100 118.700 -0.015 0.000 2.443 46 N HA 0.184 4.924 4.740 0.000 0.000 0.269 46 N C 1.029 176.525 175.510 -0.022 0.000 0.985 46 N CA -0.808 52.233 53.050 -0.014 0.000 0.921 46 N CB 1.004 39.488 38.487 -0.006 0.000 1.195 46 N HN 0.127 nan 8.380 nan 0.000 0.492 47 L N 2.342 123.546 121.223 -0.031 0.000 2.089 47 L HA -0.182 4.158 4.340 0.000 0.000 0.213 47 L C 1.349 178.202 176.870 -0.029 0.000 1.079 47 L CA 1.960 56.772 54.840 -0.047 0.000 0.758 47 L CB -0.196 41.833 42.059 -0.051 0.000 0.891 47 L HN 0.713 nan 8.230 nan 0.000 0.433 48 E N 0.282 120.477 120.200 -0.009 0.000 2.160 48 E HA -0.236 4.114 4.350 0.000 0.000 0.195 48 E C 1.376 177.983 176.600 0.012 0.000 0.991 48 E CA 1.461 57.867 56.400 0.010 0.000 0.810 48 E CB -0.039 29.671 29.700 0.015 0.000 0.742 48 E HN 0.445 nan 8.360 nan 0.000 0.466 49 D N -0.666 119.734 120.400 0.000 0.000 2.378 49 D HA 0.014 4.654 4.640 0.000 0.000 0.227 49 D C 0.246 176.538 176.300 -0.013 0.000 1.012 49 D CA 0.558 54.558 54.000 0.000 0.000 0.905 49 D CB 0.302 41.100 40.800 -0.002 0.000 0.895 49 D HN 0.059 nan 8.370 nan 0.000 0.532 50 T N -1.198 113.341 114.554 -0.025 0.000 2.654 50 T HA 0.486 4.836 4.350 0.000 0.000 0.289 50 T C -1.615 173.055 174.700 -0.051 0.000 1.062 50 T CA -0.719 61.353 62.100 -0.047 0.000 1.041 50 T CB 1.040 69.867 68.868 -0.069 0.000 1.417 50 T HN -0.307 nan 8.240 nan 0.000 0.510 51 I N 2.484 122.999 120.570 -0.092 0.000 2.404 51 I HA 0.386 4.556 4.170 0.000 0.000 0.293 51 I C 0.498 176.501 176.117 -0.191 0.000 0.992 51 I CA -0.619 60.608 61.300 -0.122 0.000 1.149 51 I CB 1.372 39.228 38.000 -0.239 0.000 1.315 51 I HN 0.630 nan 8.210 nan 0.000 0.446 52 S N 5.522 121.124 115.700 -0.164 0.000 2.510 52 S HA 0.088 4.559 4.470 0.000 0.000 0.279 52 S C 1.189 175.676 174.600 -0.189 0.000 1.284 52 S CA -0.207 57.846 58.200 -0.246 0.000 1.059 52 S CB 0.092 63.212 63.200 -0.133 0.000 0.901 52 S HN 0.471 nan 8.310 nan 0.000 0.491 53 Y N 3.321 123.580 120.300 -0.067 0.000 2.497 53 Y HA 0.042 4.592 4.550 0.000 0.000 0.292 53 Y C 1.660 177.581 175.900 0.035 0.000 1.137 53 Y CA 0.355 58.423 58.100 -0.053 0.000 1.285 53 Y CB -0.583 37.850 38.460 -0.045 0.000 0.991 53 Y HN 0.428 nan 8.280 nan 0.000 0.556 54 V N 1.053 121.180 119.914 0.354 0.000 2.515 54 V HA -0.227 3.893 4.120 0.000 0.000 0.250 54 V C 1.715 177.992 176.094 0.304 0.000 1.058 54 V CA 2.056 64.542 62.300 0.310 0.000 1.064 54 V CB -0.482 31.453 31.823 0.187 0.000 0.675 54 V HN 0.388 nan 8.190 nan 0.000 0.461 55 D N 0.072 120.596 120.400 0.207 0.000 2.123 55 D HA -0.071 4.569 4.640 0.000 0.000 0.200 55 D C 2.154 178.630 176.300 0.293 0.000 0.976 55 D CA 0.950 55.111 54.000 0.267 0.000 0.831 55 D CB -0.102 40.899 40.800 0.335 0.000 0.974 55 D HN 0.258 nan 8.370 nan 0.000 0.469 56 I N 0.533 121.162 120.570 0.099 0.000 2.226 56 I HA -0.227 3.943 4.170 0.000 0.000 0.245 56 I C 2.327 178.564 176.117 0.200 0.000 1.100 56 I CA 0.794 62.125 61.300 0.052 0.000 1.374 56 I CB -1.115 36.843 38.000 -0.070 0.000 1.057 56 I HN -0.030 nan 8.210 nan 0.000 0.413 57 F N 2.077 122.106 119.950 0.131 0.000 2.095 57 F HA -0.232 4.295 4.527 0.000 0.000 0.298 57 F C 2.739 178.646 175.800 0.179 0.000 1.104 57 F CA 1.931 60.043 58.000 0.187 0.000 1.232 57 F CB -0.283 38.825 39.000 0.181 0.000 0.987 57 F HN -0.054 nan 8.300 nan 0.000 0.475 58 S N 1.082 116.924 115.700 0.236 0.000 2.382 58 S HA -0.179 4.292 4.470 0.000 0.000 0.228 58 S C 2.149 176.713 174.600 -0.061 0.000 1.027 58 S CA 1.302 59.549 58.200 0.079 0.000 0.991 58 S CB -0.643 62.672 63.200 0.192 0.000 0.823 58 S HN 0.457 nan 8.310 nan 0.000 0.469 59 L N 1.110 122.353 121.223 0.034 0.000 1.976 59 L HA -0.172 4.168 4.340 0.000 0.000 0.209 59 L C 2.694 179.499 176.870 -0.109 0.000 1.071 59 L CA 1.628 56.477 54.840 0.014 0.000 0.746 59 L CB -0.832 41.322 42.059 0.158 0.000 0.890 59 L HN 0.369 nan 8.230 nan 0.000 0.432 60 A N -0.023 122.730 122.820 -0.112 0.000 1.892 60 A HA -0.327 3.993 4.320 0.000 0.000 0.218 60 A C 2.348 179.605 177.584 -0.545 0.000 1.188 60 A CA 2.345 54.274 52.037 -0.180 0.000 0.631 60 A CB -0.666 18.333 19.000 -0.002 0.000 0.822 60 A HN 0.482 nan 8.150 nan 0.000 0.447 61 K N -0.715 119.132 120.400 -0.921 0.000 2.009 61 K HA -0.220 4.100 4.320 0.000 0.000 0.210 61 K C 1.944 178.115 176.600 -0.716 0.000 1.049 61 K CA 1.680 57.075 56.287 -1.488 0.000 0.929 61 K CB -0.199 31.633 32.500 -1.115 0.000 0.714 61 K HN 0.411 nan 8.250 nan 0.000 0.440 62 E N 0.833 120.796 120.200 -0.395 0.000 2.070 62 E HA -0.213 4.137 4.350 0.000 0.000 0.197 62 E C 2.090 178.576 176.600 -0.189 0.000 1.004 62 E CA 1.115 57.384 56.400 -0.218 0.000 0.805 62 E CB -0.200 29.424 29.700 -0.128 0.000 0.744 62 E HN 0.394 nan 8.360 nan 0.000 0.451 63 I N 0.586 121.036 120.570 -0.200 0.000 2.179 63 I HA -0.192 3.978 4.170 0.000 0.000 0.242 63 I C 2.538 178.574 176.117 -0.135 0.000 1.088 63 I CA 0.838 62.052 61.300 -0.143 0.000 1.357 63 I CB -1.231 36.691 38.000 -0.129 0.000 1.051 63 I HN -0.056 nan 8.210 nan 0.000 0.409 64 V N 0.917 120.698 119.914 -0.221 0.000 2.626 64 V HA -0.181 3.939 4.120 0.000 0.000 0.252 64 V C 1.995 178.067 176.094 -0.037 0.000 1.067 64 V CA 1.407 63.623 62.300 -0.139 0.000 1.081 64 V CB -0.661 31.061 31.823 -0.168 0.000 0.686 64 V HN 0.458 nan 8.190 nan 0.000 0.468 65 E N -0.000 120.129 120.200 -0.117 0.000 2.479 65 E HA 0.190 4.540 4.350 0.000 0.000 0.193 65 E C 1.284 177.899 176.600 0.026 0.000 1.049 65 E CA 0.283 56.679 56.400 -0.006 0.000 0.870 65 E CB 0.296 29.982 29.700 -0.024 0.000 0.944 65 E HN 0.625 nan 8.360 nan 0.000 0.492 66 G N 1.564 110.365 108.800 0.002 0.000 2.509 66 G HA2 0.111 4.071 3.960 0.000 0.000 0.269 66 G HA3 0.111 4.071 3.960 0.000 0.000 0.269 66 G C -0.030 174.883 174.900 0.021 0.000 1.416 66 G CA -0.425 44.676 45.100 0.002 0.000 1.052 66 G HN 0.190 nan 8.290 nan 0.000 0.542 67 S N 1.332 117.038 115.700 0.009 0.000 2.626 67 S HA 0.138 4.608 4.470 0.000 0.000 0.303 67 S C -2.003 172.645 174.600 0.080 0.000 1.256 67 S CA -0.673 57.531 58.200 0.008 0.000 1.069 67 S CB 0.513 63.715 63.200 0.002 0.000 0.807 67 S HN 0.514 nan 8.310 nan 0.000 0.500 68 P HA 0.262 nan 4.420 nan 0.000 0.271 68 P C -0.496 176.930 177.300 0.210 0.000 1.218 68 P CA -0.334 62.819 63.100 0.088 0.000 0.780 68 P CB 0.533 32.234 31.700 0.001 0.000 0.901 69 R N 2.121 122.861 120.500 0.401 0.000 2.892 69 R HA 0.325 4.665 4.340 0.000 0.000 0.265 69 R C 1.231 177.629 176.300 0.164 0.000 1.025 69 R CA -0.944 55.257 56.100 0.169 0.000 0.982 69 R CB 0.611 30.930 30.300 0.032 0.000 1.185 69 R HN 0.380 nan 8.270 nan 0.000 0.484 70 N N 0.407 119.161 118.700 0.091 0.000 2.171 70 N HA 0.024 4.764 4.740 0.000 0.000 0.184 70 N C 0.388 175.951 175.510 0.088 0.000 1.021 70 N CA 1.044 54.147 53.050 0.088 0.000 0.854 70 N CB 0.142 38.664 38.487 0.058 0.000 0.994 70 N HN 0.327 nan 8.380 nan 0.000 0.426 71 L N 0.470 121.723 121.223 0.050 0.000 2.330 71 L HA 0.372 4.712 4.340 0.000 0.000 0.271 71 L C 1.499 178.370 176.870 0.001 0.000 1.013 71 L CA -0.600 54.264 54.840 0.040 0.000 0.816 71 L CB 1.831 43.906 42.059 0.025 0.000 1.287 71 L HN -0.159 nan 8.230 nan 0.000 0.435 72 L N 0.288 121.533 121.223 0.037 0.000 2.141 72 L HA -0.134 4.206 4.340 0.000 0.000 0.209 72 L C 2.047 178.907 176.870 -0.017 0.000 1.094 72 L CA 1.103 55.955 54.840 0.020 0.000 0.763 72 L CB -0.220 41.895 42.059 0.093 0.000 0.908 72 L HN 0.762 nan 8.230 nan 0.000 0.437 73 E N -0.013 120.189 120.200 0.003 0.000 2.058 73 E HA -0.188 4.162 4.350 0.000 0.000 0.194 73 E C 2.143 178.727 176.600 -0.027 0.000 0.997 73 E CA 2.025 58.425 56.400 -0.000 0.000 0.801 73 E CB -0.345 29.361 29.700 0.011 0.000 0.746 73 E HN 0.354 nan 8.360 nan 0.000 0.450 74 T N 0.103 114.631 114.554 -0.043 0.000 2.708 74 T HA -0.127 4.223 4.350 0.000 0.000 0.266 74 T C 2.018 176.656 174.700 -0.104 0.000 1.037 74 T CA 1.292 63.355 62.100 -0.061 0.000 1.146 74 T CB -0.335 68.500 68.868 -0.055 0.000 0.865 74 T HN -0.029 nan 8.240 nan 0.000 0.435 75 V N 1.762 121.568 119.914 -0.179 0.000 2.343 75 V HA -0.146 3.974 4.120 0.000 0.000 0.247 75 V C 2.906 178.919 176.094 -0.136 0.000 1.051 75 V CA 1.667 63.818 62.300 -0.248 0.000 1.036 75 V CB -1.200 30.341 31.823 -0.470 0.000 0.654 75 V HN 0.534 nan 8.190 nan 0.000 0.451 76 A N -0.264 122.506 122.820 -0.084 0.000 1.969 76 A HA -0.224 4.096 4.320 0.000 0.000 0.218 76 A C 2.179 179.750 177.584 -0.022 0.000 1.169 76 A CA 1.906 53.925 52.037 -0.031 0.000 0.635 76 A CB -0.413 18.588 19.000 0.002 0.000 0.810 76 A HN 0.559 nan 8.150 nan 0.000 0.445 77 E N -0.360 119.821 120.200 -0.032 0.000 2.072 77 E HA -0.106 4.244 4.350 0.000 0.000 0.191 77 E C 1.690 178.272 176.600 -0.030 0.000 0.985 77 E CA 0.895 57.279 56.400 -0.026 0.000 0.801 77 E CB -0.254 29.431 29.700 -0.025 0.000 0.750 77 E HN 0.383 nan 8.360 nan 0.000 0.452 78 L N 0.516 121.712 121.223 -0.045 0.000 2.017 78 L HA -0.111 4.229 4.340 0.000 0.000 0.208 78 L C 2.311 179.163 176.870 -0.030 0.000 1.073 78 L CA 1.435 56.250 54.840 -0.043 0.000 0.745 78 L CB -0.710 41.312 42.059 -0.062 0.000 0.894 78 L HN 0.267 nan 8.230 nan 0.000 0.432 79 I N -0.770 119.781 120.570 -0.032 0.000 2.151 79 I HA -0.376 3.794 4.170 0.000 0.000 0.243 79 I C 2.570 178.700 176.117 0.023 0.000 1.080 79 I CA 1.380 62.676 61.300 -0.006 0.000 1.339 79 I CB -0.536 37.463 38.000 -0.001 0.000 1.039 79 I HN 0.270 nan 8.210 nan 0.000 0.409 80 A N 0.765 123.591 122.820 0.011 0.000 1.855 80 A HA -0.224 4.096 4.320 0.000 0.000 0.215 80 A C 2.520 180.110 177.584 0.009 0.000 1.191 80 A CA 2.264 54.308 52.037 0.012 0.000 0.613 80 A CB -0.978 18.014 19.000 -0.014 0.000 0.829 80 A HN 0.517 nan 8.150 nan 0.000 0.442 81 S N -0.495 115.201 115.700 -0.007 0.000 2.382 81 S HA -0.171 4.299 4.470 0.000 0.000 0.228 81 S C 1.894 176.496 174.600 0.003 0.000 1.027 81 S CA 1.725 59.920 58.200 -0.009 0.000 0.991 81 S CB -0.282 62.907 63.200 -0.019 0.000 0.823 81 S HN 0.348 nan 8.310 nan 0.000 0.469 82 K N 1.276 121.679 120.400 0.005 0.000 2.097 82 K HA 0.080 4.400 4.320 0.000 0.000 0.205 82 K C 2.254 178.879 176.600 0.043 0.000 1.050 82 K CA 1.820 58.109 56.287 0.003 0.000 0.938 82 K CB -1.095 31.402 32.500 -0.005 0.000 0.718 82 K HN 0.515 nan 8.250 nan 0.000 0.442 83 T N 0.821 115.443 114.554 0.113 0.000 2.812 83 T HA -0.020 4.331 4.350 0.000 0.000 0.264 83 T C 1.690 176.545 174.700 0.257 0.000 1.042 83 T CA 0.995 63.260 62.100 0.275 0.000 1.140 83 T CB -0.125 68.883 68.868 0.233 0.000 0.870 83 T HN 0.078 nan 8.240 nan 0.000 0.445 84 L N 0.656 121.955 121.223 0.126 0.000 2.141 84 L HA -0.057 4.283 4.340 0.000 0.000 0.209 84 L C 2.743 179.655 176.870 0.071 0.000 1.094 84 L CA 1.305 56.201 54.840 0.093 0.000 0.763 84 L CB -0.355 41.722 42.059 0.031 0.000 0.908 84 L HN 0.341 nan 8.230 nan 0.000 0.437 85 E N 0.199 120.415 120.200 0.027 0.000 2.076 85 E HA -0.203 4.147 4.350 0.000 0.000 0.190 85 E C 1.944 178.504 176.600 -0.065 0.000 0.979 85 E CA 0.880 57.273 56.400 -0.012 0.000 0.807 85 E CB 0.290 29.971 29.700 -0.031 0.000 0.761 85 E HN 0.167 nan 8.360 nan 0.000 0.454 86 K N -0.490 119.809 120.400 -0.168 0.000 2.296 86 K HA 0.041 4.361 4.320 0.000 0.000 0.200 86 K C -0.306 175.951 176.600 -0.572 0.000 1.048 86 K CA 0.533 56.558 56.287 -0.437 0.000 0.966 86 K CB 0.232 32.308 32.500 -0.707 0.000 0.754 86 K HN 0.022 nan 8.250 nan 0.000 0.466 87 F N 1.268 121.256 119.950 0.064 0.000 2.443 87 F HA 0.185 4.712 4.527 0.000 0.000 0.369 87 F C 1.149 176.978 175.800 0.048 0.000 1.090 87 F CA -1.065 56.973 58.000 0.063 0.000 1.129 87 F CB 0.474 39.488 39.000 0.024 0.000 1.367 87 F HN 0.123 nan 8.300 nan 0.000 0.465 88 H N 0.718 119.862 119.070 0.123 0.000 2.457 88 H HA -0.159 4.397 4.556 0.000 0.000 0.297 88 H C 1.330 176.716 175.328 0.098 0.000 1.092 88 H CA 1.869 57.966 56.048 0.083 0.000 1.309 88 H CB 0.012 29.800 29.762 0.044 0.000 1.382 88 H HN 0.641 nan 8.280 nan 0.000 0.535 89 Q N 0.248 119.722 119.800 -0.544 0.000 2.170 89 Q HA 0.004 4.344 4.340 0.000 0.000 0.203 89 Q C 0.493 176.442 176.000 -0.085 0.000 0.976 89 Q CA 0.291 55.878 55.803 -0.361 0.000 0.858 89 Q CB 0.220 28.778 28.738 -0.300 0.000 0.907 89 Q HN 0.358 nan 8.270 nan 0.000 0.433 90 I N 1.657 122.230 120.570 0.005 0.000 2.683 90 I HA -0.109 4.062 4.170 0.000 0.000 0.286 90 I C 0.703 176.862 176.117 0.071 0.000 1.175 90 I CA 0.935 62.273 61.300 0.063 0.000 1.429 90 I CB 0.459 38.520 38.000 0.101 0.000 1.371 90 I HN 0.256 nan 8.210 nan 0.000 0.569 91 N N 3.371 122.132 118.700 0.102 0.000 2.415 91 N HA 0.292 5.032 4.740 0.000 0.000 0.174 91 N C 0.183 175.706 175.510 0.021 0.000 1.048 91 N CA 0.116 53.208 53.050 0.069 0.000 0.895 91 N CB 0.534 39.075 38.487 0.088 0.000 1.036 91 N HN 0.774 nan 8.380 nan 0.000 0.449 92 A N 0.344 123.218 122.820 0.089 0.000 2.604 92 A HA 0.671 4.991 4.320 0.000 0.000 0.295 92 A C -1.590 176.105 177.584 0.185 0.000 1.067 92 A CA -0.466 51.510 52.037 -0.102 0.000 0.683 92 A CB 1.405 20.166 19.000 -0.397 0.000 1.281 92 A HN -0.128 nan 8.150 nan 0.000 0.407 93 V N 0.769 120.665 119.914 -0.031 0.000 2.841 93 V HA 0.675 4.795 4.120 0.000 0.000 0.310 93 V C -0.227 175.997 176.094 0.218 0.000 1.090 93 V CA -0.641 61.795 62.300 0.227 0.000 0.930 93 V CB 2.030 33.913 31.823 0.100 0.000 1.014 93 V HN 0.956 nan 8.190 nan 0.000 0.425 94 R N 2.423 123.231 120.500 0.514 0.000 2.393 94 R HA 0.796 5.136 4.340 0.000 0.000 0.315 94 R C -1.850 174.605 176.300 0.257 0.000 0.952 94 R CA -0.336 56.054 56.100 0.484 0.000 0.842 94 R CB 1.883 32.636 30.300 0.755 0.000 1.163 94 R HN 0.577 nan 8.270 nan 0.000 0.450 95 V N 5.001 125.021 119.914 0.176 0.000 2.448 95 V HA 0.400 4.520 4.120 0.000 0.000 0.295 95 V C -0.517 175.637 176.094 0.100 0.000 1.025 95 V CA -0.815 61.553 62.300 0.114 0.000 0.859 95 V CB 1.829 33.698 31.823 0.076 0.000 0.988 95 V HN 0.704 nan 8.190 nan 0.000 0.431 96 K N 4.851 125.296 120.400 0.076 0.000 2.483 96 K HA 0.603 4.923 4.320 0.000 0.000 0.256 96 K C -1.417 175.199 176.600 0.027 0.000 0.961 96 K CA -0.740 55.581 56.287 0.058 0.000 0.873 96 K CB 2.247 34.773 32.500 0.043 0.000 1.107 96 K HN 0.422 nan 8.250 nan 0.000 0.432 97 L N 1.992 123.242 121.223 0.045 0.000 2.325 97 L HA 0.441 4.781 4.340 0.000 0.000 0.281 97 L C -1.089 175.825 176.870 0.072 0.000 1.004 97 L CA 0.111 54.987 54.840 0.061 0.000 0.823 97 L CB 1.672 43.771 42.059 0.068 0.000 1.236 97 L HN 0.501 nan 8.230 nan 0.000 0.415 98 S N 3.495 119.214 115.700 0.032 0.000 2.595 98 S HA 0.608 5.078 4.470 0.000 0.000 0.281 98 S C -1.058 173.540 174.600 -0.002 0.000 1.117 98 S CA -0.991 57.222 58.200 0.020 0.000 0.873 98 S CB 1.930 65.022 63.200 -0.179 0.000 1.108 98 S HN 0.450 nan 8.310 nan 0.000 0.477 99 K N 1.615 122.010 120.400 -0.009 0.000 2.316 99 K HA 0.339 4.659 4.320 0.000 0.000 0.267 99 K C -2.191 174.371 176.600 -0.063 0.000 1.025 99 K CA -2.156 54.029 56.287 -0.169 0.000 0.896 99 K CB 1.343 33.731 32.500 -0.186 0.000 1.124 99 K HN 0.225 nan 8.250 nan 0.000 0.451 100 P HA -0.080 nan 4.420 nan 0.000 0.222 100 P C -0.632 176.647 177.300 -0.035 0.000 1.153 100 P CA 0.894 63.987 63.100 -0.011 0.000 0.798 100 P CB 0.367 32.042 31.700 -0.042 0.000 0.796 101 N N -0.317 118.322 118.700 -0.101 0.000 2.524 101 N HA 0.224 4.964 4.740 0.000 0.000 0.261 101 N C -1.237 174.210 175.510 -0.104 0.000 0.998 101 N CA -0.387 52.610 53.050 -0.087 0.000 0.915 101 N CB 2.190 40.621 38.487 -0.093 0.000 1.187 101 N HN -0.245 nan 8.380 nan 0.000 0.507 102 V N 1.221 121.098 119.914 -0.062 0.000 2.370 102 V HA 0.470 4.590 4.120 0.000 0.000 0.279 102 V C 0.758 176.829 176.094 -0.037 0.000 1.029 102 V CA -1.095 61.174 62.300 -0.052 0.000 0.870 102 V CB 1.127 32.934 31.823 -0.026 0.000 0.984 102 V HN 0.723 nan 8.190 nan 0.000 0.451 103 A N 5.428 128.227 122.820 -0.035 0.000 2.540 103 A HA 0.431 4.751 4.320 0.000 0.000 0.239 103 A C 1.014 178.592 177.584 -0.009 0.000 1.061 103 A CA 0.001 52.027 52.037 -0.019 0.000 0.758 103 A CB -0.211 18.783 19.000 -0.010 0.000 0.991 103 A HN 1.144 nan 8.150 nan 0.000 0.502 104 L N 0.471 121.691 121.223 -0.006 0.000 5.081 104 L HA -0.201 4.139 4.340 0.000 0.000 0.423 104 L C 0.400 177.267 176.870 -0.005 0.000 1.019 104 L CA 0.941 55.779 54.840 -0.003 0.000 1.223 104 L CB -2.465 39.595 42.059 0.001 0.000 1.940 104 L HN 0.757 nan 8.230 nan 0.000 0.675 105 I N 0.850 121.415 120.570 -0.009 0.000 2.294 105 I HA 0.013 4.184 4.170 0.000 0.000 0.295 105 I C 1.550 177.661 176.117 -0.010 0.000 1.098 105 I CA -0.218 61.076 61.300 -0.010 0.000 1.277 105 I CB 0.924 38.917 38.000 -0.013 0.000 1.434 105 I HN 0.008 nan 8.210 nan 0.000 0.498 106 K N 3.145 123.540 120.400 -0.008 0.000 2.211 106 K HA -0.051 4.269 4.320 0.000 0.000 0.203 106 K C 0.865 177.459 176.600 -0.009 0.000 1.050 106 K CA 0.548 56.831 56.287 -0.007 0.000 0.945 106 K CB -0.073 32.423 32.500 -0.005 0.000 0.732 106 K HN 0.676 nan 8.250 nan 0.000 0.451 107 S N -0.872 114.821 115.700 -0.011 0.000 2.707 107 S HA 0.320 4.790 4.470 0.000 0.000 0.276 107 S C 0.139 174.730 174.600 -0.015 0.000 1.179 107 S CA -0.965 57.228 58.200 -0.012 0.000 0.992 107 S CB 1.348 64.540 63.200 -0.014 0.000 1.030 107 S HN 0.017 nan 8.310 nan 0.000 0.554 108 T N 1.833 116.377 114.554 -0.016 0.000 2.869 108 T HA 0.579 4.929 4.350 0.000 0.000 0.295 108 T C 0.170 174.855 174.700 -0.025 0.000 0.987 108 T CA -0.327 61.762 62.100 -0.017 0.000 1.109 108 T CB -0.358 68.501 68.868 -0.015 0.000 0.932 108 T HN 0.689 nan 8.240 nan 0.000 0.518 109 I N -1.027 119.527 120.570 -0.026 0.000 3.195 109 I HA 0.586 4.756 4.170 0.000 0.000 0.313 109 I C -0.388 175.708 176.117 -0.035 0.000 1.237 109 I CA -1.043 60.230 61.300 -0.046 0.000 0.963 109 I CB 2.035 40.004 38.000 -0.051 0.000 1.278 109 I HN 0.239 nan 8.210 nan 0.000 0.460 110 D N 0.343 120.698 120.400 -0.076 0.000 2.214 110 D HA 0.155 4.795 4.640 0.000 0.000 0.217 110 D C -0.621 175.746 176.300 0.111 0.000 0.973 110 D CA 2.259 56.255 54.000 -0.007 0.000 0.880 110 D CB 0.130 40.879 40.800 -0.086 0.000 1.031 110 D HN 0.660 nan 8.370 nan 0.000 0.468 111 Y N -2.361 117.926 120.300 -0.022 0.000 2.765 111 Y HA 0.486 5.036 4.550 0.000 0.000 0.350 111 Y C -2.088 173.801 175.900 -0.017 0.000 1.196 111 Y CA -1.354 56.729 58.100 -0.028 0.000 1.119 111 Y CB 0.569 39.013 38.460 -0.026 0.000 1.368 111 Y HN -0.268 nan 8.280 nan 0.000 0.463 112 L N 1.758 123.098 121.223 0.195 0.000 2.381 112 L HA 1.000 5.341 4.340 0.000 0.000 0.268 112 L C 0.125 177.126 176.870 0.219 0.000 0.997 112 L CA -0.556 54.358 54.840 0.123 0.000 0.818 112 L CB 2.025 44.114 42.059 0.049 0.000 1.310 112 L HN 1.173 nan 8.230 nan 0.000 0.416 113 G N 1.012 109.932 108.800 0.200 0.000 2.428 113 G HA2 0.552 4.512 3.960 0.000 0.000 0.305 113 G HA3 0.552 4.512 3.960 0.000 0.000 0.305 113 G C -1.579 173.402 174.900 0.135 0.000 1.260 113 G CA -0.108 45.097 45.100 0.174 0.000 0.853 113 G HN 0.572 nan 8.290 nan 0.000 0.480 114 V N -2.385 117.598 119.914 0.115 0.000 2.960 114 V HA 0.895 5.015 4.120 0.000 0.000 0.315 114 V C -1.585 174.568 176.094 0.098 0.000 1.087 114 V CA -0.874 61.481 62.300 0.093 0.000 0.982 114 V CB 2.212 34.077 31.823 0.070 0.000 1.039 114 V HN 0.793 nan 8.190 nan 0.000 0.437 115 D N 2.389 122.846 120.400 0.095 0.000 2.479 115 D HA 0.519 5.159 4.640 0.000 0.000 0.246 115 D C -0.762 175.605 176.300 0.112 0.000 1.336 115 D CA -0.242 53.823 54.000 0.108 0.000 0.967 115 D CB 1.439 42.308 40.800 0.115 0.000 1.275 115 D HN 0.979 nan 8.370 nan 0.000 0.577 116 I N -0.370 120.273 120.570 0.121 0.000 2.846 116 I HA 0.759 4.929 4.170 0.000 0.000 0.307 116 I C -1.447 174.790 176.117 0.200 0.000 1.053 116 I CA -1.148 60.230 61.300 0.130 0.000 1.050 116 I CB 2.445 40.491 38.000 0.076 0.000 1.239 116 I HN 0.182 nan 8.210 nan 0.000 0.439 117 F N 4.226 124.189 119.950 0.022 0.000 2.518 117 F HA 0.651 5.178 4.527 0.000 0.000 0.323 117 F C -1.016 174.762 175.800 -0.036 0.000 1.129 117 F CA -0.464 57.532 58.000 -0.007 0.000 0.920 117 F CB 1.292 40.254 39.000 -0.063 0.000 1.160 117 F HN 0.426 nan 8.300 nan 0.000 0.440 118 R N 5.464 125.512 120.500 -0.754 0.000 2.476 118 R HA 0.350 4.690 4.340 0.000 0.000 0.305 118 R C -1.069 174.782 176.300 -0.748 0.000 0.965 118 R CA -0.744 55.017 56.100 -0.566 0.000 0.867 118 R CB 2.043 32.196 30.300 -0.246 0.000 1.176 118 R HN 0.785 nan 8.270 nan 0.000 0.447 119 Q N 1.506 120.968 119.800 -0.563 0.000 2.226 119 Q HA 0.422 4.762 4.340 0.000 0.000 0.256 119 Q C 0.242 176.135 176.000 -0.179 0.000 0.962 119 Q CA -0.814 54.763 55.803 -0.377 0.000 0.887 119 Q CB 2.660 31.265 28.738 -0.222 0.000 1.282 119 Q HN 0.316 nan 8.270 nan 0.000 0.449 120 R N 0.000 120.435 120.500 -0.108 0.000 2.786 120 R HA 0.000 4.340 4.340 0.000 0.000 0.208 120 R CA 0.000 56.071 56.100 -0.049 0.000 0.921 120 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 120 R HN 0.000 nan 8.270 nan 0.000 0.535