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 3nji_1_A DATA FIRST_RESID 5 DATA SEQUENCE QGLAQFIKVN VTLENGEPVF IYTDANGQVC QGDITVTQAG TITYLLNDQT DATA SEQUENCE LKGLKFVGVG FVTPFDGIID AVTISSDGML VQLVDLDKTP GTTKFQFVLS DATA SEQUENCE NTANTLLVLA PDPQIINRP 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 5 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 5 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 6 G N 1.060 109.857 108.800 -0.005 0.000 2.702 6 G HA2 0.807 4.766 3.960 -0.002 0.000 0.254 6 G HA3 0.807 4.766 3.960 -0.002 0.000 0.254 6 G C -1.056 173.839 174.900 -0.009 0.000 1.380 6 G CA -0.647 44.447 45.100 -0.010 0.000 1.042 6 G HN 0.415 nan 8.290 nan 0.000 0.557 7 L N 0.198 121.410 121.223 -0.018 0.000 2.325 7 L HA 0.645 4.983 4.340 -0.002 0.000 0.278 7 L C 0.120 176.958 176.870 -0.054 0.000 1.023 7 L CA -0.957 53.872 54.840 -0.018 0.000 0.811 7 L CB 2.043 44.093 42.059 -0.016 0.000 1.249 7 L HN 0.546 nan 8.230 nan 0.000 0.431 8 A N 3.501 126.289 122.820 -0.054 0.000 2.273 8 A HA 0.598 4.916 4.320 -0.002 0.000 0.315 8 A C -0.668 176.770 177.584 -0.245 0.000 1.256 8 A CA -0.517 51.408 52.037 -0.187 0.000 0.851 8 A CB 0.749 19.677 19.000 -0.121 0.000 1.172 8 A HN 0.748 nan 8.150 nan 0.000 0.508 9 Q N 0.943 120.510 119.800 -0.388 0.000 2.274 9 Q HA 0.648 4.986 4.340 -0.002 0.000 0.260 9 Q C -1.717 173.933 176.000 -0.583 0.000 0.974 9 Q CA -0.199 55.432 55.803 -0.286 0.000 0.876 9 Q CB 2.181 30.808 28.738 -0.186 0.000 1.297 9 Q HN 0.661 nan 8.270 nan 0.000 0.446 10 F N 1.972 121.863 119.950 -0.098 0.000 2.507 10 F HA 0.529 5.054 4.527 -0.002 0.000 0.328 10 F C -0.405 175.344 175.800 -0.085 0.000 1.136 10 F CA -0.511 57.429 58.000 -0.099 0.000 0.930 10 F CB 1.192 40.167 39.000 -0.041 0.000 1.166 10 F HN 0.296 nan 8.300 nan 0.000 0.436 11 I N 2.947 123.520 120.570 0.005 0.000 2.545 11 I HA 0.361 4.530 4.170 -0.002 0.000 0.292 11 I C -0.696 175.552 176.117 0.218 0.000 1.040 11 I CA -0.937 60.416 61.300 0.088 0.000 1.068 11 I CB 2.457 40.463 38.000 0.011 0.000 1.251 11 I HN 0.437 nan 8.210 nan 0.000 0.424 12 K N 4.887 125.441 120.400 0.256 0.000 2.183 12 K HA 0.581 4.900 4.320 -0.002 0.000 0.274 12 K C -1.266 175.522 176.600 0.314 0.000 1.009 12 K CA -0.504 55.931 56.287 0.246 0.000 0.888 12 K CB 1.493 34.083 32.500 0.150 0.000 1.078 12 K HN 0.394 nan 8.250 nan 0.000 0.459 13 V N 5.640 125.726 119.914 0.287 0.000 2.288 13 V HA 0.162 4.281 4.120 -0.002 0.000 0.266 13 V C -0.365 175.742 176.094 0.022 0.000 1.048 13 V CA -0.916 61.520 62.300 0.226 0.000 0.842 13 V CB 0.455 32.429 31.823 0.251 0.000 1.064 13 V HN 0.774 nan 8.190 nan 0.000 0.472 14 N N 3.562 122.232 118.700 -0.049 0.000 2.472 14 N HA 0.468 5.206 4.740 -0.002 0.000 0.277 14 N C -0.767 174.594 175.510 -0.249 0.000 1.081 14 N CA -0.216 52.763 53.050 -0.119 0.000 0.973 14 N CB 2.563 41.000 38.487 -0.084 0.000 1.105 14 N HN 0.368 nan 8.380 nan 0.000 0.470 15 V N 1.201 120.930 119.914 -0.309 0.000 2.483 15 V HA 0.422 4.541 4.120 -0.002 0.000 0.297 15 V C 0.422 176.324 176.094 -0.319 0.000 1.027 15 V CA -0.795 61.212 62.300 -0.488 0.000 0.855 15 V CB 1.420 32.831 31.823 -0.687 0.000 0.995 15 V HN 0.781 nan 8.190 nan 0.000 0.424 16 T N 2.277 116.661 114.554 -0.284 0.000 2.940 16 T HA 0.814 5.163 4.350 -0.002 0.000 0.288 16 T C -0.625 173.970 174.700 -0.175 0.000 1.045 16 T CA -0.855 61.134 62.100 -0.185 0.000 1.018 16 T CB 1.788 70.577 68.868 -0.132 0.000 1.151 16 T HN 0.350 nan 8.240 nan 0.000 0.529 17 L N 1.426 122.577 121.223 -0.120 0.000 2.295 17 L HA 0.564 4.903 4.340 -0.002 0.000 0.285 17 L C -0.172 176.658 176.870 -0.066 0.000 1.035 17 L CA -0.763 54.022 54.840 -0.091 0.000 0.806 17 L CB 1.340 43.355 42.059 -0.072 0.000 1.214 17 L HN 0.679 nan 8.230 nan 0.000 0.426 18 E N 2.990 123.159 120.200 -0.052 0.000 2.224 18 E HA 0.226 4.575 4.350 -0.002 0.000 0.265 18 E C -0.590 175.995 176.600 -0.024 0.000 0.878 18 E CA -0.576 55.803 56.400 -0.035 0.000 0.759 18 E CB 1.745 31.426 29.700 -0.031 0.000 1.164 18 E HN 0.573 nan 8.360 nan 0.000 0.414 19 N N 1.674 120.362 118.700 -0.020 0.000 2.735 19 N HA -0.281 4.458 4.740 -0.002 0.000 0.248 19 N C 0.727 176.229 175.510 -0.014 0.000 1.083 19 N CA 0.527 53.569 53.050 -0.014 0.000 0.703 19 N CB -0.690 37.792 38.487 -0.009 0.000 1.005 19 N HN 0.932 nan 8.380 nan 0.000 0.550 20 G N -1.655 107.133 108.800 -0.020 0.000 2.179 20 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.260 20 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.260 20 G C -0.235 174.653 174.900 -0.020 0.000 0.977 20 G CA 0.750 45.838 45.100 -0.020 0.000 0.641 20 G HN 0.443 nan 8.290 nan 0.000 0.533 21 E N 0.297 120.484 120.200 -0.020 0.000 2.312 21 E HA 0.511 4.860 4.350 -0.002 0.000 0.267 21 E C -2.732 173.848 176.600 -0.032 0.000 0.894 21 E CA -1.980 54.412 56.400 -0.012 0.000 0.773 21 E CB 2.367 32.072 29.700 0.007 0.000 1.241 21 E HN 0.115 nan 8.360 nan 0.000 0.432 22 P HA 0.177 nan 4.420 nan 0.000 0.275 22 P C -0.489 176.766 177.300 -0.075 0.000 1.227 22 P CA -0.311 62.719 63.100 -0.117 0.000 0.781 22 P CB 0.726 32.348 31.700 -0.130 0.000 0.906 23 V N 4.076 123.872 119.914 -0.197 0.000 2.531 23 V HA 0.361 4.480 4.120 -0.002 0.000 0.301 23 V C -0.377 175.562 176.094 -0.259 0.000 1.034 23 V CA -0.395 61.847 62.300 -0.097 0.000 0.865 23 V CB 1.134 32.914 31.823 -0.071 0.000 0.995 23 V HN 0.338 nan 8.190 nan 0.000 0.424 24 F N 5.221 125.089 119.950 -0.137 0.000 2.415 24 F HA 0.654 5.180 4.527 -0.002 0.000 0.348 24 F C 0.157 175.720 175.800 -0.394 0.000 1.119 24 F CA -0.382 57.458 58.000 -0.267 0.000 1.069 24 F CB 1.339 40.183 39.000 -0.260 0.000 1.124 24 F HN 0.245 nan 8.300 nan 0.000 0.472 25 I N 4.258 124.651 120.570 -0.295 0.000 2.447 25 I HA 0.275 4.443 4.170 -0.002 0.000 0.287 25 I C -1.157 174.790 176.117 -0.283 0.000 1.023 25 I CA -0.847 60.305 61.300 -0.246 0.000 1.083 25 I CB 1.301 39.240 38.000 -0.102 0.000 1.245 25 I HN 0.381 nan 8.210 nan 0.000 0.434 26 Y N 3.781 124.173 120.300 0.153 0.000 2.308 26 Y HA 0.540 5.089 4.550 -0.002 0.000 0.329 26 Y C 0.837 176.815 175.900 0.129 0.000 1.111 26 Y CA -0.824 57.382 58.100 0.175 0.000 1.179 26 Y CB 1.495 40.085 38.460 0.217 0.000 1.201 26 Y HN 0.495 nan 8.280 nan 0.000 0.483 27 T N -0.871 113.840 114.554 0.262 0.000 2.893 27 T HA 0.554 4.902 4.350 -0.002 0.000 0.291 27 T C -0.685 174.117 174.700 0.170 0.000 1.028 27 T CA -1.106 61.099 62.100 0.175 0.000 0.995 27 T CB 1.855 70.789 68.868 0.110 0.000 1.051 27 T HN 0.530 nan 8.240 nan 0.000 0.470 28 D N 1.367 121.845 120.400 0.130 0.000 2.506 28 D HA 0.523 5.162 4.640 -0.002 0.000 0.272 28 D C 1.455 177.811 176.300 0.093 0.000 1.214 28 D CA -0.620 53.447 54.000 0.112 0.000 1.067 28 D CB 0.210 41.066 40.800 0.092 0.000 1.117 28 D HN 0.633 nan 8.370 nan 0.000 0.578 29 A N -0.587 122.286 122.820 0.088 0.000 2.168 29 A HA -0.095 4.224 4.320 -0.002 0.000 0.215 29 A C 1.347 178.956 177.584 0.042 0.000 1.152 29 A CA 0.524 52.601 52.037 0.067 0.000 0.716 29 A CB -0.720 18.326 19.000 0.076 0.000 0.794 29 A HN 0.485 nan 8.150 nan 0.000 0.465 30 N N -0.358 118.369 118.700 0.045 0.000 2.383 30 N HA 0.128 4.866 4.740 -0.002 0.000 0.192 30 N C 1.130 176.660 175.510 0.034 0.000 1.141 30 N CA 0.926 53.996 53.050 0.034 0.000 0.851 30 N CB 0.281 38.788 38.487 0.034 0.000 0.976 30 N HN 0.579 nan 8.380 nan 0.000 0.465 31 G N 0.752 109.577 108.800 0.042 0.000 2.153 31 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.252 31 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.252 31 G C -0.096 174.831 174.900 0.046 0.000 0.994 31 G CA -0.030 45.095 45.100 0.041 0.000 0.698 31 G HN 0.399 nan 8.290 nan 0.000 0.521 32 Q N -0.256 119.577 119.800 0.054 0.000 2.261 32 Q HA 0.519 4.858 4.340 -0.002 0.000 0.252 32 Q C 0.528 176.573 176.000 0.076 0.000 0.915 32 Q CA -0.780 55.057 55.803 0.056 0.000 0.915 32 Q CB 2.301 31.070 28.738 0.052 0.000 1.204 32 Q HN 0.148 nan 8.270 nan 0.000 0.421 33 V N 2.912 122.868 119.914 0.070 0.000 2.540 33 V HA -0.024 4.095 4.120 -0.002 0.000 0.297 33 V C 0.399 176.556 176.094 0.105 0.000 1.024 33 V CA -0.166 62.187 62.300 0.088 0.000 1.105 33 V CB -0.503 31.358 31.823 0.064 0.000 0.938 33 V HN 0.929 nan 8.190 nan 0.000 0.482 34 C N 4.300 123.692 119.300 0.153 0.000 2.634 34 C HA 0.470 4.929 4.460 -0.002 0.000 0.313 34 C C 1.235 176.343 174.990 0.196 0.000 1.198 34 C CA -0.781 58.326 59.018 0.148 0.000 1.605 34 C CB 1.765 29.585 27.740 0.135 0.000 2.196 34 C HN 0.808 nan 8.230 nan 0.000 0.486 35 Q N 1.169 121.052 119.800 0.139 0.000 2.291 35 Q HA 0.124 4.463 4.340 -0.002 0.000 0.205 35 Q C 1.490 177.585 176.000 0.160 0.000 0.970 35 Q CA 2.565 58.455 55.803 0.145 0.000 0.876 35 Q CB -0.107 28.676 28.738 0.075 0.000 0.935 35 Q HN 1.624 nan 8.270 nan 0.000 0.455 36 G N 0.297 109.137 108.800 0.066 0.000 2.541 36 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.201 36 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.201 36 G C -0.375 174.437 174.900 -0.147 0.000 1.026 36 G CA -0.045 44.959 45.100 -0.161 0.000 0.687 36 G HN 0.427 nan 8.290 nan 0.000 0.492 37 D N 1.208 121.552 120.400 -0.094 0.000 2.472 37 D HA 0.479 5.118 4.640 -0.002 0.000 0.237 37 D C 0.614 176.908 176.300 -0.011 0.000 1.141 37 D CA 0.748 54.706 54.000 -0.071 0.000 0.875 37 D CB 0.873 41.643 40.800 -0.050 0.000 1.192 37 D HN 0.453 nan 8.370 nan 0.000 0.450 38 I N 1.082 121.663 120.570 0.018 0.000 2.582 38 I HA 0.138 4.307 4.170 -0.002 0.000 0.292 38 I C 0.016 176.153 176.117 0.033 0.000 1.066 38 I CA -0.667 60.655 61.300 0.038 0.000 1.053 38 I CB 2.257 40.297 38.000 0.068 0.000 1.241 38 I HN 0.037 nan 8.210 nan 0.000 0.421 39 T N 5.220 119.788 114.554 0.023 0.000 2.767 39 T HA 0.402 4.751 4.350 -0.002 0.000 0.288 39 T C -0.219 174.490 174.700 0.015 0.000 0.963 39 T CA -0.329 61.782 62.100 0.019 0.000 1.019 39 T CB 1.291 70.167 68.868 0.013 0.000 0.923 39 T HN 0.181 nan 8.240 nan 0.000 0.468 40 V N 4.370 124.293 119.914 0.015 0.000 2.370 40 V HA 0.367 4.485 4.120 -0.002 0.000 0.283 40 V C 1.255 177.352 176.094 0.004 0.000 1.023 40 V CA -0.579 61.725 62.300 0.006 0.000 0.857 40 V CB 1.320 33.148 31.823 0.007 0.000 0.985 40 V HN 1.117 nan 8.190 nan 0.000 0.443 41 T N 0.687 115.242 114.554 0.001 0.000 3.044 41 T HA 0.329 4.678 4.350 -0.002 0.000 0.260 41 T C 0.160 174.859 174.700 -0.002 0.000 1.019 41 T CA -0.104 61.996 62.100 0.001 0.000 0.921 41 T CB 0.004 68.874 68.868 0.003 0.000 1.053 41 T HN 0.786 nan 8.240 nan 0.000 0.533 42 Q N -0.243 119.553 119.800 -0.006 0.000 2.756 42 Q HA 0.686 5.024 4.340 -0.002 0.000 0.295 42 Q C -1.359 174.633 176.000 -0.013 0.000 0.903 42 Q CA -1.419 54.379 55.803 -0.008 0.000 0.768 42 Q CB 0.927 29.661 28.738 -0.006 0.000 1.472 42 Q HN 0.122 nan 8.270 nan 0.000 0.416 43 A N 0.125 122.936 122.820 -0.015 0.000 2.531 43 A HA 0.603 4.921 4.320 -0.002 0.000 0.236 43 A C 0.506 178.075 177.584 -0.026 0.000 1.062 43 A CA 1.208 53.233 52.037 -0.020 0.000 0.760 43 A CB -0.377 18.612 19.000 -0.018 0.000 0.995 43 A HN 1.166 nan 8.150 nan 0.000 0.501 44 G N -0.142 108.636 108.800 -0.037 0.000 2.340 44 G HA2 0.641 4.600 3.960 -0.002 0.000 0.299 44 G HA3 0.641 4.600 3.960 -0.002 0.000 0.299 44 G C -0.618 174.239 174.900 -0.072 0.000 1.291 44 G CA 0.200 45.269 45.100 -0.052 0.000 0.841 44 G HN 1.602 nan 8.290 nan 0.000 0.500 45 T N -1.846 112.643 114.554 -0.109 0.000 2.907 45 T HA 0.775 5.123 4.350 -0.002 0.000 0.292 45 T C -0.644 173.924 174.700 -0.219 0.000 1.043 45 T CA -0.686 61.326 62.100 -0.146 0.000 1.003 45 T CB 1.891 70.665 68.868 -0.157 0.000 1.084 45 T HN 0.636 nan 8.240 nan 0.000 0.483 46 I N 1.814 122.252 120.570 -0.220 0.000 2.418 46 I HA 0.371 4.540 4.170 -0.002 0.000 0.287 46 I C -0.303 175.588 176.117 -0.376 0.000 1.008 46 I CA -0.771 60.333 61.300 -0.326 0.000 1.104 46 I CB 2.225 40.096 38.000 -0.216 0.000 1.264 46 I HN 0.668 nan 8.210 nan 0.000 0.438 47 T N 5.316 119.546 114.554 -0.539 0.000 2.758 47 T HA 0.475 4.823 4.350 -0.002 0.000 0.285 47 T C -0.882 173.630 174.700 -0.315 0.000 0.981 47 T CA -0.352 61.541 62.100 -0.345 0.000 0.965 47 T CB 0.371 69.033 68.868 -0.342 0.000 0.927 47 T HN 0.161 nan 8.240 nan 0.000 0.448 48 Y N 2.976 123.301 120.300 0.041 0.000 2.342 48 Y HA 0.477 5.026 4.550 -0.002 0.000 0.338 48 Y C 0.143 176.165 175.900 0.203 0.000 0.965 48 Y CA -1.144 57.018 58.100 0.103 0.000 1.159 48 Y CB 0.919 39.375 38.460 -0.006 0.000 1.157 48 Y HN 0.377 nan 8.280 nan 0.000 0.486 49 L N 5.306 126.748 121.223 0.366 0.000 2.282 49 L HA 0.355 4.693 4.340 -0.002 0.000 0.288 49 L C -0.543 176.489 176.870 0.270 0.000 1.033 49 L CA -1.020 54.008 54.840 0.313 0.000 0.807 49 L CB 1.339 43.518 42.059 0.201 0.000 1.209 49 L HN 0.459 nan 8.230 nan 0.000 0.423 50 L N 4.345 125.673 121.223 0.175 0.000 2.319 50 L HA 0.242 4.580 4.340 -0.002 0.000 0.280 50 L C -0.042 176.779 176.870 -0.082 0.000 1.099 50 L CA 0.383 55.150 54.840 -0.123 0.000 0.828 50 L CB 0.522 42.253 42.059 -0.545 0.000 1.150 50 L HN 0.548 nan 8.230 nan 0.000 0.442 51 N N 2.968 121.617 118.700 -0.085 0.000 2.696 51 N HA 0.170 4.909 4.740 -0.002 0.000 0.246 51 N C -1.397 174.034 175.510 -0.132 0.000 1.057 51 N CA -0.526 52.476 53.050 -0.080 0.000 0.867 51 N CB 0.425 38.888 38.487 -0.041 0.000 1.141 51 N HN 0.552 nan 8.380 nan 0.000 0.517 52 D N 1.729 122.039 120.400 -0.149 0.000 2.339 52 D HA 0.150 4.788 4.640 -0.002 0.000 0.241 52 D C -0.137 176.084 176.300 -0.132 0.000 1.183 52 D CA 0.218 54.115 54.000 -0.172 0.000 0.859 52 D CB 0.823 41.521 40.800 -0.170 0.000 1.067 52 D HN 0.490 nan 8.370 nan 0.000 0.484 53 Q N 1.906 121.621 119.800 -0.142 0.000 2.175 53 Q HA 0.083 4.421 4.340 -0.002 0.000 0.225 53 Q C 1.049 176.983 176.000 -0.110 0.000 0.837 53 Q CA -0.020 55.717 55.803 -0.109 0.000 1.032 53 Q CB 0.738 29.417 28.738 -0.098 0.000 1.137 53 Q HN 0.601 nan 8.270 nan 0.000 0.483 54 T N -2.617 111.862 114.554 -0.125 0.000 3.057 54 T HA 0.110 4.459 4.350 -0.002 0.000 0.254 54 T C 1.088 175.740 174.700 -0.081 0.000 1.094 54 T CA -0.059 61.974 62.100 -0.113 0.000 1.088 54 T CB -0.038 68.749 68.868 -0.135 0.000 0.934 54 T HN 0.367 nan 8.240 nan 0.000 0.497 55 L N -0.732 120.446 121.223 -0.074 0.000 4.429 55 L HA -0.179 4.159 4.340 -0.002 0.000 0.422 55 L C 0.669 177.509 176.870 -0.050 0.000 1.149 55 L CA 0.775 55.582 54.840 -0.056 0.000 0.972 55 L CB -1.467 40.565 42.059 -0.045 0.000 2.059 55 L HN 0.277 nan 8.230 nan 0.000 0.870 56 K N 0.632 120.996 120.400 -0.060 0.000 2.440 56 K HA 0.327 4.646 4.320 -0.002 0.000 0.206 56 K C 1.321 177.895 176.600 -0.044 0.000 1.025 56 K CA 0.716 56.975 56.287 -0.047 0.000 1.135 56 K CB 0.899 33.369 32.500 -0.049 0.000 0.856 56 K HN 0.445 nan 8.250 nan 0.000 0.502 57 G N 2.345 111.115 108.800 -0.051 0.000 2.295 57 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.287 57 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.287 57 G C 0.073 174.943 174.900 -0.050 0.000 1.055 57 G CA -0.002 45.071 45.100 -0.045 0.000 0.922 57 G HN 0.262 nan 8.290 nan 0.000 0.503 58 L N -0.719 120.457 121.223 -0.078 0.000 2.456 58 L HA 0.407 4.746 4.340 -0.002 0.000 0.272 58 L C 0.858 177.660 176.870 -0.113 0.000 1.189 58 L CA 0.442 55.229 54.840 -0.089 0.000 0.846 58 L CB 0.593 42.571 42.059 -0.134 0.000 1.111 58 L HN 0.184 nan 8.230 nan 0.000 0.475 59 K N 2.784 123.136 120.400 -0.079 0.000 2.464 59 K HA 0.450 4.768 4.320 -0.002 0.000 0.253 59 K C -1.207 175.396 176.600 0.004 0.000 0.933 59 K CA -0.876 55.368 56.287 -0.071 0.000 0.801 59 K CB 2.172 34.676 32.500 0.007 0.000 1.271 59 K HN 0.070 nan 8.250 nan 0.000 0.430 60 F N 1.535 121.523 119.950 0.063 0.000 2.529 60 F HA -0.041 4.484 4.527 -0.002 0.000 0.365 60 F C 1.599 177.448 175.800 0.082 0.000 1.102 60 F CA -0.216 57.836 58.000 0.087 0.000 1.271 60 F CB 0.665 39.718 39.000 0.088 0.000 1.120 60 F HN 0.368 nan 8.300 nan 0.000 0.579 61 V N 0.032 120.127 119.914 0.302 0.000 3.635 61 V HA 0.769 4.888 4.120 -0.002 0.000 0.266 61 V C 0.641 176.826 176.094 0.151 0.000 1.316 61 V CA 0.720 63.130 62.300 0.184 0.000 1.060 61 V CB 0.075 31.978 31.823 0.133 0.000 0.820 61 V HN 0.977 nan 8.190 nan 0.000 0.447 62 G N -0.481 108.419 108.800 0.167 0.000 2.317 62 G HA2 0.463 4.422 3.960 -0.002 0.000 0.293 62 G HA3 0.463 4.422 3.960 -0.002 0.000 0.293 62 G C -1.842 173.106 174.900 0.080 0.000 1.287 62 G CA 0.085 45.243 45.100 0.096 0.000 0.850 62 G HN 0.548 nan 8.290 nan 0.000 0.515 63 V N 0.386 120.316 119.914 0.027 0.000 2.531 63 V HA 0.762 4.881 4.120 -0.002 0.000 0.301 63 V C 0.749 176.835 176.094 -0.015 0.000 1.034 63 V CA 0.050 62.298 62.300 -0.088 0.000 0.865 63 V CB 1.396 33.080 31.823 -0.232 0.000 0.995 63 V HN 1.387 nan 8.190 nan 0.000 0.424 64 G N 3.266 111.970 108.800 -0.161 0.000 2.348 64 G HA2 0.708 4.667 3.960 -0.002 0.000 0.312 64 G HA3 0.708 4.667 3.960 -0.002 0.000 0.312 64 G C -1.262 173.470 174.900 -0.281 0.000 1.126 64 G CA -0.268 44.785 45.100 -0.079 0.000 0.865 64 G HN 0.436 nan 8.290 nan 0.000 0.474 65 F N 1.401 121.287 119.950 -0.106 0.000 2.529 65 F HA 0.275 4.801 4.527 -0.002 0.000 0.320 65 F C 0.990 176.714 175.800 -0.128 0.000 1.118 65 F CA -0.884 57.051 58.000 -0.109 0.000 0.915 65 F CB 2.574 41.484 39.000 -0.150 0.000 1.161 65 F HN 0.247 nan 8.300 nan 0.000 0.445 66 V N 0.609 120.543 119.914 0.033 0.000 2.667 66 V HA -0.121 3.998 4.120 -0.002 0.000 0.252 66 V C 1.167 177.252 176.094 -0.015 0.000 1.065 66 V CA 1.853 64.150 62.300 -0.005 0.000 1.083 66 V CB -0.516 31.293 31.823 -0.024 0.000 0.692 66 V HN 0.855 nan 8.190 nan 0.000 0.468 67 T N -2.087 112.474 114.554 0.012 0.000 3.427 67 T HA 0.308 4.657 4.350 -0.002 0.000 0.306 67 T C -1.450 173.168 174.700 -0.137 0.000 1.733 67 T CA -1.417 60.660 62.100 -0.039 0.000 1.599 67 T CB 1.087 69.962 68.868 0.011 0.000 0.964 67 T HN 0.268 nan 8.240 nan 0.000 0.701 68 P HA 0.057 nan 4.420 nan 0.000 0.230 68 P C 0.228 177.099 177.300 -0.714 0.000 1.158 68 P CA 0.358 63.059 63.100 -0.664 0.000 0.769 68 P CB -0.157 31.005 31.700 -0.896 0.000 0.807 69 F N 0.779 120.680 119.950 -0.082 0.000 2.684 69 F HA 0.130 4.656 4.527 -0.001 0.000 0.298 69 F C 1.288 177.047 175.800 -0.068 0.000 1.120 69 F CA -0.677 57.275 58.000 -0.081 0.000 1.332 69 F CB -0.753 38.215 39.000 -0.053 0.000 0.986 69 F HN -0.075 nan 8.300 nan 0.000 0.524 70 D N -0.923 119.483 120.400 0.009 0.000 2.355 70 D HA 0.091 4.729 4.640 -0.002 0.000 0.218 70 D C 2.011 178.309 176.300 -0.003 0.000 1.004 70 D CA 0.806 54.815 54.000 0.016 0.000 0.880 70 D CB -0.279 40.528 40.800 0.012 0.000 0.911 70 D HN 0.277 nan 8.370 nan 0.000 0.528 71 G N 0.453 109.233 108.800 -0.033 0.000 2.168 71 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.263 71 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.263 71 G C 0.944 175.814 174.900 -0.049 0.000 0.977 71 G CA 0.515 45.590 45.100 -0.042 0.000 0.659 71 G HN 0.344 nan 8.290 nan 0.000 0.533 72 I N 0.121 120.662 120.570 -0.048 0.000 2.233 72 I HA 0.097 4.266 4.170 -0.002 0.000 0.243 72 I C 1.481 177.574 176.117 -0.039 0.000 1.093 72 I CA 0.833 62.123 61.300 -0.017 0.000 1.380 72 I CB -0.654 37.366 38.000 0.033 0.000 1.067 72 I HN 0.108 nan 8.210 nan 0.000 0.413 73 I N 1.292 121.801 120.570 -0.102 0.000 2.336 73 I HA 0.073 4.242 4.170 -0.002 0.000 0.292 73 I C 1.199 177.202 176.117 -0.190 0.000 0.991 73 I CA -0.086 61.128 61.300 -0.143 0.000 1.227 73 I CB 1.160 39.055 38.000 -0.174 0.000 1.366 73 I HN 0.069 nan 8.210 nan 0.000 0.466 74 D N 4.929 125.253 120.400 -0.126 0.000 2.162 74 D HA 0.166 4.805 4.640 -0.002 0.000 0.203 74 D C 0.345 176.573 176.300 -0.120 0.000 0.967 74 D CA 0.883 54.818 54.000 -0.107 0.000 0.840 74 D CB 0.663 41.421 40.800 -0.069 0.000 0.972 74 D HN 0.682 nan 8.370 nan 0.000 0.482 75 A N -0.928 121.819 122.820 -0.122 0.000 2.608 75 A HA 0.567 4.886 4.320 -0.002 0.000 0.292 75 A C -1.736 175.792 177.584 -0.092 0.000 1.066 75 A CA -0.710 51.267 52.037 -0.100 0.000 0.676 75 A CB 1.516 20.478 19.000 -0.063 0.000 1.277 75 A HN -0.049 nan 8.150 nan 0.000 0.413 76 V N 1.590 121.462 119.914 -0.070 0.000 2.540 76 V HA 0.773 4.891 4.120 -0.002 0.000 0.302 76 V C 0.228 176.307 176.094 -0.025 0.000 1.035 76 V CA 0.083 62.356 62.300 -0.046 0.000 0.873 76 V CB 1.774 33.581 31.823 -0.028 0.000 0.992 76 V HN 1.284 nan 8.190 nan 0.000 0.428 77 T N 2.660 117.204 114.554 -0.017 0.000 2.908 77 T HA 0.854 5.202 4.350 -0.002 0.000 0.290 77 T C -0.778 173.929 174.700 0.012 0.000 1.034 77 T CA -0.677 61.423 62.100 0.001 0.000 1.010 77 T CB 2.242 71.112 68.868 0.002 0.000 1.068 77 T HN 0.582 nan 8.240 nan 0.000 0.481 78 I N 1.767 122.357 120.570 0.033 0.000 2.686 78 I HA 0.537 4.705 4.170 -0.002 0.000 0.295 78 I C 0.004 176.166 176.117 0.076 0.000 1.114 78 I CA -0.651 60.685 61.300 0.061 0.000 1.038 78 I CB 2.253 40.298 38.000 0.075 0.000 1.238 78 I HN 1.047 nan 8.210 nan 0.000 0.420 79 S N 3.460 119.222 115.700 0.104 0.000 2.632 79 S HA 0.181 4.650 4.470 -0.002 0.000 0.267 79 S C 1.148 175.801 174.600 0.088 0.000 1.276 79 S CA 0.023 58.279 58.200 0.093 0.000 0.998 79 S CB 1.514 64.778 63.200 0.106 0.000 0.953 79 S HN 0.777 nan 8.310 nan 0.000 0.547 80 S N 0.083 115.824 115.700 0.068 0.000 2.447 80 S HA -0.141 4.327 4.470 -0.002 0.000 0.233 80 S C 0.947 175.583 174.600 0.060 0.000 1.006 80 S CA 0.931 59.166 58.200 0.058 0.000 0.957 80 S CB -0.763 62.464 63.200 0.044 0.000 0.773 80 S HN 0.904 nan 8.310 nan 0.000 0.507 81 D N 0.216 120.656 120.400 0.065 0.000 2.349 81 D HA 0.245 4.884 4.640 -0.002 0.000 0.214 81 D C 1.371 177.712 176.300 0.068 0.000 1.063 81 D CA 0.430 54.463 54.000 0.056 0.000 0.847 81 D CB -0.784 40.042 40.800 0.044 0.000 0.933 81 D HN 0.503 nan 8.370 nan 0.000 0.513 82 G N 0.845 109.711 108.800 0.110 0.000 2.187 82 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.261 82 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.261 82 G C 0.945 175.949 174.900 0.174 0.000 1.000 82 G CA 0.780 45.979 45.100 0.165 0.000 0.718 82 G HN 0.284 nan 8.290 nan 0.000 0.519 83 M N -1.139 118.552 119.600 0.153 0.000 2.514 83 M HA 0.401 4.879 4.480 -0.002 0.000 0.258 83 M C 0.960 177.455 176.300 0.325 0.000 1.119 83 M CA 0.877 56.253 55.300 0.127 0.000 1.111 83 M CB -0.212 32.429 32.600 0.068 0.000 1.390 83 M HN 0.279 nan 8.290 nan 0.000 0.475 84 L N 0.118 121.573 121.223 0.387 0.000 2.401 84 L HA 0.595 4.934 4.340 -0.002 0.000 0.266 84 L C -0.598 176.397 176.870 0.208 0.000 0.991 84 L CA -0.930 54.116 54.840 0.344 0.000 0.818 84 L CB 2.458 44.636 42.059 0.200 0.000 1.321 84 L HN -0.145 nan 8.230 nan 0.000 0.413 85 V N -0.269 119.628 119.914 -0.027 0.000 2.769 85 V HA 0.694 4.813 4.120 -0.002 0.000 0.312 85 V C -0.900 175.202 176.094 0.013 0.000 1.061 85 V CA -0.560 61.666 62.300 -0.123 0.000 0.931 85 V CB 1.840 33.412 31.823 -0.417 0.000 1.010 85 V HN 0.835 nan 8.190 nan 0.000 0.433 86 Q N 3.375 123.180 119.800 0.008 0.000 2.372 86 Q HA 0.701 5.040 4.340 -0.002 0.000 0.273 86 Q C -1.524 174.466 176.000 -0.018 0.000 1.078 86 Q CA -0.738 55.064 55.803 -0.001 0.000 0.806 86 Q CB 3.142 31.864 28.738 -0.028 0.000 1.332 86 Q HN 0.771 nan 8.270 nan 0.000 0.435 87 L N 1.733 122.940 121.223 -0.027 0.000 2.317 87 L HA 0.598 4.937 4.340 -0.002 0.000 0.281 87 L C -0.507 176.322 176.870 -0.068 0.000 1.024 87 L CA -1.136 53.672 54.840 -0.054 0.000 0.810 87 L CB 1.574 43.597 42.059 -0.060 0.000 1.240 87 L HN 0.288 nan 8.230 nan 0.000 0.427 88 V N 1.691 121.564 119.914 -0.068 0.000 2.427 88 V HA 0.341 4.460 4.120 -0.002 0.000 0.286 88 V C -0.567 175.490 176.094 -0.063 0.000 1.034 88 V CA -0.285 61.977 62.300 -0.063 0.000 0.893 88 V CB 1.693 33.483 31.823 -0.054 0.000 0.982 88 V HN 0.676 nan 8.190 nan 0.000 0.452 89 D N 4.120 124.488 120.400 -0.053 0.000 2.402 89 D HA 0.318 4.957 4.640 -0.002 0.000 0.252 89 D C 0.407 176.687 176.300 -0.035 0.000 1.294 89 D CA -0.381 53.593 54.000 -0.042 0.000 0.948 89 D CB 1.638 42.420 40.800 -0.031 0.000 1.202 89 D HN 0.370 nan 8.370 nan 0.000 0.561 90 L N 1.966 123.169 121.223 -0.033 0.000 2.554 90 L HA 0.087 4.425 4.340 -0.002 0.000 0.226 90 L C 0.735 177.593 176.870 -0.019 0.000 1.137 90 L CA 0.114 54.938 54.840 -0.026 0.000 0.863 90 L CB -0.258 41.785 42.059 -0.026 0.000 0.985 90 L HN 0.443 nan 8.230 nan 0.000 0.451 91 D N 0.442 120.832 120.400 -0.018 0.000 2.708 91 D HA -0.215 4.424 4.640 -0.002 0.000 0.236 91 D C 0.987 177.281 176.300 -0.009 0.000 1.146 91 D CA 0.888 54.882 54.000 -0.011 0.000 0.662 91 D CB -0.410 40.384 40.800 -0.009 0.000 1.059 91 D HN 0.279 nan 8.370 nan 0.000 0.428 92 K N -1.244 119.150 120.400 -0.011 0.000 2.063 92 K HA 0.128 4.447 4.320 -0.002 0.000 0.204 92 K C 0.642 177.238 176.600 -0.006 0.000 1.039 92 K CA 0.992 57.273 56.287 -0.009 0.000 0.957 92 K CB 0.129 32.622 32.500 -0.011 0.000 0.764 92 K HN 0.138 nan 8.250 nan 0.000 0.447 93 T N 4.880 119.430 114.554 -0.007 0.000 2.769 93 T HA 0.120 4.469 4.350 -0.002 0.000 0.293 93 T C -2.466 172.234 174.700 0.000 0.000 0.931 93 T CA -1.189 60.909 62.100 -0.003 0.000 1.139 93 T CB 0.829 69.695 68.868 -0.005 0.000 0.881 93 T HN 0.048 nan 8.240 nan 0.000 0.532 94 P HA 0.593 nan 4.420 nan 0.000 0.276 94 P C 0.348 177.653 177.300 0.008 0.000 1.244 94 P CA 0.024 63.127 63.100 0.005 0.000 0.801 94 P CB 1.198 32.901 31.700 0.004 0.000 1.006 95 G N 0.076 108.883 108.800 0.012 0.000 2.325 95 G HA2 0.251 4.210 3.960 -0.002 0.000 0.285 95 G HA3 0.251 4.210 3.960 -0.002 0.000 0.285 95 G C -1.605 173.308 174.900 0.021 0.000 1.303 95 G CA -0.599 44.510 45.100 0.015 0.000 0.970 95 G HN 0.601 nan 8.290 nan 0.000 0.490 96 T N -0.006 114.563 114.554 0.025 0.000 2.916 96 T HA 0.744 5.092 4.350 -0.002 0.000 0.298 96 T C -0.693 174.036 174.700 0.049 0.000 1.031 96 T CA 0.083 62.202 62.100 0.032 0.000 0.993 96 T CB 1.978 70.855 68.868 0.015 0.000 1.045 96 T HN 0.895 nan 8.240 nan 0.000 0.454 97 T N 1.904 116.507 114.554 0.081 0.000 2.903 97 T HA 0.585 4.934 4.350 -0.002 0.000 0.299 97 T C -1.425 173.332 174.700 0.095 0.000 1.093 97 T CA -0.728 61.446 62.100 0.123 0.000 1.002 97 T CB 1.281 70.288 68.868 0.233 0.000 1.127 97 T HN 0.377 nan 8.240 nan 0.000 0.488 98 K N 2.433 122.851 120.400 0.029 0.000 2.207 98 K HA 0.688 5.006 4.320 -0.002 0.000 0.255 98 K C -1.224 175.228 176.600 -0.247 0.000 0.941 98 K CA -0.663 55.532 56.287 -0.152 0.000 0.825 98 K CB 1.341 33.743 32.500 -0.164 0.000 1.119 98 K HN 0.566 nan 8.250 nan 0.000 0.430 99 F N -0.740 118.879 119.950 -0.551 0.000 2.643 99 F HA 0.496 5.021 4.527 -0.002 0.000 0.314 99 F C -1.319 174.038 175.800 -0.738 0.000 1.096 99 F CA -1.031 56.417 58.000 -0.919 0.000 0.953 99 F CB 1.426 39.511 39.000 -1.524 0.000 1.345 99 F HN 0.310 nan 8.300 nan 0.000 0.468 100 Q N 1.623 121.130 119.800 -0.488 0.000 2.323 100 Q HA 0.465 4.803 4.340 -0.002 0.000 0.271 100 Q C -1.700 174.075 176.000 -0.375 0.000 1.048 100 Q CA -0.846 54.689 55.803 -0.447 0.000 0.792 100 Q CB 2.828 31.388 28.738 -0.296 0.000 1.280 100 Q HN 0.593 nan 8.270 nan 0.000 0.441 101 F N 0.971 120.849 119.950 -0.120 0.000 2.518 101 F HA 0.180 4.706 4.527 -0.002 0.000 0.359 101 F C 0.324 176.121 175.800 -0.005 0.000 1.118 101 F CA -0.269 57.713 58.000 -0.031 0.000 1.287 101 F CB 0.547 39.615 39.000 0.113 0.000 1.132 101 F HN 0.151 nan 8.300 nan 0.000 0.587 102 V N 5.117 125.192 119.914 0.269 0.000 2.409 102 V HA 0.527 4.646 4.120 -0.002 0.000 0.291 102 V C -0.431 175.826 176.094 0.271 0.000 1.020 102 V CA -0.689 61.725 62.300 0.189 0.000 0.848 102 V CB 1.466 33.360 31.823 0.119 0.000 0.990 102 V HN 0.474 nan 8.190 nan 0.000 0.430 103 L N 3.880 125.238 121.223 0.224 0.000 2.388 103 L HA 0.702 5.041 4.340 -0.002 0.000 0.264 103 L C 0.362 177.305 176.870 0.122 0.000 0.998 103 L CA -0.207 54.750 54.840 0.195 0.000 0.817 103 L CB 2.488 44.657 42.059 0.184 0.000 1.338 103 L HN 0.740 nan 8.230 nan 0.000 0.414 104 S N 0.729 116.483 115.700 0.090 0.000 2.652 104 S HA 0.785 5.254 4.470 -0.002 0.000 0.270 104 S C -0.478 174.144 174.600 0.035 0.000 1.243 104 S CA -0.647 57.589 58.200 0.059 0.000 0.999 104 S CB 1.360 64.591 63.200 0.052 0.000 0.973 104 S HN 0.758 nan 8.310 nan 0.000 0.544 105 N N -1.896 116.819 118.700 0.025 0.000 2.416 105 N HA 0.440 5.179 4.740 -0.002 0.000 0.276 105 N C 0.026 175.538 175.510 0.005 0.000 1.261 105 N CA -0.428 52.626 53.050 0.007 0.000 0.790 105 N CB 1.308 39.798 38.487 0.006 0.000 1.554 105 N HN 0.567 nan 8.380 nan 0.000 0.481 106 T N -3.353 111.198 114.554 -0.005 0.000 3.107 106 T HA 0.293 4.642 4.350 -0.002 0.000 0.249 106 T C 1.337 176.035 174.700 -0.003 0.000 1.096 106 T CA 0.335 62.433 62.100 -0.003 0.000 1.012 106 T CB -0.214 68.649 68.868 -0.009 0.000 0.977 106 T HN 0.610 nan 8.240 nan 0.000 0.527 107 A N 2.357 125.175 122.820 -0.004 0.000 1.935 107 A HA 0.325 4.644 4.320 -0.002 0.000 0.214 107 A C 1.063 178.648 177.584 0.001 0.000 1.178 107 A CA 0.817 52.852 52.037 -0.004 0.000 0.640 107 A CB -0.320 18.676 19.000 -0.007 0.000 0.825 107 A HN 0.764 nan 8.150 nan 0.000 0.447 108 N N -3.224 115.479 118.700 0.006 0.000 3.204 108 N HA 0.268 5.007 4.740 -0.002 0.000 0.285 108 N C -0.110 175.408 175.510 0.014 0.000 1.536 108 N CA 0.220 53.276 53.050 0.009 0.000 0.832 108 N CB 0.186 38.678 38.487 0.010 0.000 1.645 108 N HN -0.062 nan 8.380 nan 0.000 0.586 109 T N -2.580 111.983 114.554 0.016 0.000 3.145 109 T HA 0.367 4.716 4.350 -0.002 0.000 0.255 109 T C -0.062 174.652 174.700 0.023 0.000 1.039 109 T CA -0.117 61.994 62.100 0.019 0.000 0.928 109 T CB -0.557 68.321 68.868 0.017 0.000 1.029 109 T HN 0.231 nan 8.240 nan 0.000 0.554 110 L N 1.784 123.022 121.223 0.024 0.000 2.350 110 L HA 0.485 4.824 4.340 -0.002 0.000 0.275 110 L C 0.264 177.158 176.870 0.039 0.000 1.099 110 L CA -0.640 54.217 54.840 0.029 0.000 0.808 110 L CB 0.892 42.967 42.059 0.027 0.000 1.149 110 L HN 0.218 nan 8.230 nan 0.000 0.442 111 L N 2.507 123.757 121.223 0.044 0.000 2.418 111 L HA 0.452 4.790 4.340 -0.002 0.000 0.265 111 L C -0.390 176.521 176.870 0.069 0.000 1.143 111 L CA -0.760 54.115 54.840 0.059 0.000 0.809 111 L CB 1.180 43.275 42.059 0.060 0.000 1.124 111 L HN 0.238 nan 8.230 nan 0.000 0.456 112 V N 3.635 123.606 119.914 0.096 0.000 2.435 112 V HA 0.403 4.521 4.120 -0.002 0.000 0.290 112 V C 0.039 176.211 176.094 0.129 0.000 1.030 112 V CA -0.483 61.894 62.300 0.129 0.000 0.881 112 V CB 1.684 33.613 31.823 0.177 0.000 0.983 112 V HN 0.465 nan 8.190 nan 0.000 0.445 113 L N 4.008 125.280 121.223 0.082 0.000 2.322 113 L HA 0.729 5.068 4.340 -0.002 0.000 0.281 113 L C 0.513 177.306 176.870 -0.128 0.000 1.014 113 L CA -0.627 54.209 54.840 -0.007 0.000 0.815 113 L CB 1.808 43.850 42.059 -0.027 0.000 1.247 113 L HN 0.756 nan 8.230 nan 0.000 0.421 114 A N 5.795 128.383 122.820 -0.388 0.000 2.440 114 A HA 0.561 4.879 4.320 -0.002 0.000 0.251 114 A C -2.301 175.076 177.584 -0.346 0.000 1.089 114 A CA -1.038 50.501 52.037 -0.830 0.000 0.779 114 A CB -0.252 18.094 19.000 -1.090 0.000 1.022 114 A HN 0.391 nan 8.150 nan 0.000 0.492 115 P HA 0.213 nan 4.420 nan 0.000 0.276 115 P C -1.182 176.035 177.300 -0.138 0.000 1.244 115 P CA -0.456 62.573 63.100 -0.118 0.000 0.801 115 P CB 0.687 32.364 31.700 -0.038 0.000 1.006 116 D N 1.963 122.281 120.400 -0.136 0.000 2.343 116 D HA 0.264 4.903 4.640 -0.002 0.000 0.255 116 D C -2.266 173.964 176.300 -0.117 0.000 1.187 116 D CA -1.543 52.358 54.000 -0.165 0.000 0.875 116 D CB -0.057 40.648 40.800 -0.158 0.000 1.136 116 D HN 0.249 nan 8.370 nan 0.000 0.469 117 P HA 0.306 nan 4.420 nan 0.000 0.289 117 P C -0.849 176.042 177.300 -0.682 0.000 1.302 117 P CA -0.793 61.947 63.100 -0.600 0.000 0.923 117 P CB 2.046 33.265 31.700 -0.801 0.000 1.238 118 Q N 0.625 120.191 119.800 -0.389 0.000 2.356 118 Q HA 0.534 4.873 4.340 -0.002 0.000 0.270 118 Q C -0.728 175.250 176.000 -0.037 0.000 1.058 118 Q CA -0.888 54.800 55.803 -0.191 0.000 0.802 118 Q CB 2.381 31.053 28.738 -0.110 0.000 1.303 118 Q HN 0.389 nan 8.270 nan 0.000 0.444 119 I N 3.361 123.984 120.570 0.088 0.000 2.354 119 I HA 0.435 4.604 4.170 -0.002 0.000 0.292 119 I C -0.082 176.079 176.117 0.075 0.000 0.989 119 I CA -0.549 60.831 61.300 0.134 0.000 1.188 119 I CB 1.169 39.298 38.000 0.216 0.000 1.342 119 I HN 0.535 nan 8.210 nan 0.000 0.457 120 I N 6.236 126.835 120.570 0.048 0.000 2.355 120 I HA 0.259 4.428 4.170 -0.002 0.000 0.288 120 I C -0.180 175.953 176.117 0.027 0.000 0.999 120 I CA -0.588 60.731 61.300 0.030 0.000 1.163 120 I CB 1.167 39.178 38.000 0.017 0.000 1.316 120 I HN 0.411 nan 8.210 nan 0.000 0.454 121 N N 6.943 125.658 118.700 0.024 0.000 2.434 121 N HA 0.361 5.100 4.740 -0.002 0.000 0.272 121 N C -0.653 174.863 175.510 0.010 0.000 1.040 121 N CA -0.353 52.707 53.050 0.015 0.000 0.956 121 N CB 1.136 39.631 38.487 0.012 0.000 1.108 121 N HN 0.417 nan 8.380 nan 0.000 0.481 122 R N 3.091 123.595 120.500 0.007 0.000 2.358 122 R HA 0.396 4.734 4.340 -0.002 0.000 0.309 122 R C -2.422 173.880 176.300 0.002 0.000 1.026 122 R CA -1.437 54.666 56.100 0.005 0.000 0.909 122 R CB 1.545 31.848 30.300 0.005 0.000 1.153 122 R HN 0.359 nan 8.270 nan 0.000 0.515 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 123 P CB 0.000 31.699 31.700 -0.001 0.000 0.726