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 3hae_1_N DATA FIRST_RESID 1 DATA SEQUENCE QSELTQPRSV SGSPGQSVTI ScTGTSRDVG GYNYVSWYQQ HPGKAPKLII DATA SEQUENCE HDVIIRPSGV PDRFSGSKSG NTASLTISGL QAEDEAHYYc WSFAGSYYVF DATA SEQUENCE GTGTDVTVLG QPKANPTVTL FPPSSEELQA NKATLVcLIS DFYPGAVTVA DATA SEQUENCE WKADGSPVKA GVETTKPSKQ SNNKYAASSY LSLTPEQWKS HRSYScQVTH DATA SEQUENCE EGNTVEKTVA P 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.939 176.000 -0.101 0.000 1.003 1 Q CA 0.000 55.665 55.803 -0.229 0.000 1.022 1 Q CB 0.000 28.450 28.738 -0.480 0.000 1.108 2 S N 0.233 115.874 115.700 -0.098 0.000 3.913 2 S HA -0.100 4.370 4.470 0.000 0.000 0.694 2 S C -1.114 173.485 174.600 -0.002 0.000 1.028 2 S CA 0.456 58.640 58.200 -0.027 0.000 1.147 2 S CB -0.652 62.552 63.200 0.007 0.000 0.491 2 S HN 0.601 nan 8.310 nan 0.000 0.680 3 E N 0.910 121.124 120.200 0.024 0.000 2.383 3 E HA 0.589 4.939 4.350 0.000 0.000 0.275 3 E C -1.567 175.068 176.600 0.059 0.000 0.918 3 E CA -0.997 55.427 56.400 0.041 0.000 0.764 3 E CB 1.394 31.116 29.700 0.037 0.000 1.252 3 E HN 0.680 nan 8.360 nan 0.000 0.449 4 L N 2.450 123.717 121.223 0.074 0.000 2.325 4 L HA 0.266 4.606 4.340 0.000 0.000 0.284 4 L C 0.587 177.516 176.870 0.098 0.000 1.089 4 L CA 0.156 55.043 54.840 0.077 0.000 0.836 4 L CB 0.805 42.904 42.059 0.066 0.000 1.184 4 L HN 0.471 nan 8.230 nan 0.000 0.444 5 T N 4.460 119.068 114.554 0.090 0.000 2.832 5 T HA 0.360 4.710 4.350 0.000 0.000 0.296 5 T C -0.034 174.737 174.700 0.118 0.000 0.968 5 T CA -0.156 62.002 62.100 0.096 0.000 1.107 5 T CB 0.261 69.175 68.868 0.077 0.000 0.916 5 T HN 0.488 nan 8.240 nan 0.000 0.517 6 Q N 3.387 123.264 119.800 0.129 0.000 2.397 6 Q HA 0.386 4.726 4.340 0.000 0.000 0.275 6 Q C -2.469 173.604 176.000 0.123 0.000 1.090 6 Q CA -2.298 53.598 55.803 0.154 0.000 0.809 6 Q CB 2.280 31.129 28.738 0.185 0.000 1.362 6 Q HN 0.402 nan 8.270 nan 0.000 0.431 7 P HA -0.021 nan 4.420 nan 0.000 0.268 7 P C 0.129 177.478 177.300 0.080 0.000 1.204 7 P CA 0.196 63.347 63.100 0.084 0.000 0.768 7 P CB 0.970 32.712 31.700 0.070 0.000 0.842 8 R N 2.735 123.278 120.500 0.071 0.000 2.162 8 R HA -0.164 4.176 4.340 0.000 0.000 0.245 8 R C 0.577 176.915 176.300 0.064 0.000 1.129 8 R CA 2.285 58.428 56.100 0.071 0.000 0.940 8 R CB -0.252 30.085 30.300 0.062 0.000 0.875 8 R HN 0.756 nan 8.270 nan 0.000 0.437 9 S N -1.590 114.140 115.700 0.049 0.000 2.579 9 S HA 0.552 5.022 4.470 0.000 0.000 0.272 9 S C -0.624 173.992 174.600 0.026 0.000 1.141 9 S CA -0.577 57.644 58.200 0.034 0.000 0.843 9 S CB 2.295 65.512 63.200 0.029 0.000 1.122 9 S HN 0.226 nan 8.310 nan 0.000 0.468 10 V N -0.866 119.055 119.914 0.013 0.000 2.962 10 V HA 1.013 5.133 4.120 0.000 0.000 0.313 10 V C -0.609 175.482 176.094 -0.006 0.000 1.099 10 V CA -0.625 61.675 62.300 -0.001 0.000 0.971 10 V CB 1.362 33.173 31.823 -0.020 0.000 1.028 10 V HN 1.386 nan 8.190 nan 0.000 0.430 11 S N 1.054 116.751 115.700 -0.005 0.000 2.549 11 S HA 0.992 5.462 4.470 0.000 0.000 0.280 11 S C -0.154 174.438 174.600 -0.014 0.000 1.109 11 S CA -0.197 58.002 58.200 -0.002 0.000 0.905 11 S CB 1.622 64.834 63.200 0.021 0.000 1.081 11 S HN 1.821 nan 8.310 nan 0.000 0.477 12 G N 0.235 109.023 108.800 -0.020 0.000 2.680 12 G HA2 0.641 4.601 3.960 0.000 0.000 0.290 12 G HA3 0.641 4.601 3.960 0.000 0.000 0.290 12 G C -0.948 173.942 174.900 -0.017 0.000 1.355 12 G CA -0.704 44.382 45.100 -0.025 0.000 0.903 12 G HN 0.699 nan 8.290 nan 0.000 0.474 13 S N 0.397 116.086 115.700 -0.018 0.000 2.632 13 S HA 0.546 5.016 4.470 0.000 0.000 0.267 13 S C -2.287 172.296 174.600 -0.028 0.000 1.276 13 S CA -0.683 57.507 58.200 -0.017 0.000 0.998 13 S CB 1.280 64.473 63.200 -0.012 0.000 0.953 13 S HN 0.356 nan 8.310 nan 0.000 0.547 14 P HA 0.242 nan 4.420 nan 0.000 0.267 14 P C 0.706 177.983 177.300 -0.038 0.000 1.205 14 P CA 0.723 63.803 63.100 -0.033 0.000 0.765 14 P CB 0.298 31.981 31.700 -0.029 0.000 0.828 15 G N 1.568 110.338 108.800 -0.049 0.000 2.213 15 G HA2 -0.213 3.748 3.960 0.000 0.000 0.236 15 G HA3 -0.213 3.748 3.960 0.000 0.000 0.236 15 G C 0.130 174.993 174.900 -0.062 0.000 0.991 15 G CA -0.402 44.667 45.100 -0.053 0.000 0.629 15 G HN 0.560 nan 8.290 nan 0.000 0.517 16 Q N 0.776 120.539 119.800 -0.062 0.000 2.368 16 Q HA 0.574 4.914 4.340 0.000 0.000 0.237 16 Q C 0.127 176.073 176.000 -0.090 0.000 0.987 16 Q CA 0.099 55.863 55.803 -0.065 0.000 0.896 16 Q CB 1.061 29.767 28.738 -0.053 0.000 1.241 16 Q HN 0.248 nan 8.270 nan 0.000 0.485 17 S N 0.555 116.201 115.700 -0.090 0.000 2.584 17 S HA 0.453 4.923 4.470 0.000 0.000 0.273 17 S C -0.395 174.137 174.600 -0.112 0.000 1.311 17 S CA -0.759 57.372 58.200 -0.114 0.000 1.034 17 S CB 0.937 64.076 63.200 -0.101 0.000 0.939 17 S HN 0.443 nan 8.310 nan 0.000 0.513 18 V N 0.420 120.247 119.914 -0.146 0.000 3.049 18 V HA 0.885 5.005 4.120 0.000 0.000 0.309 18 V C -0.691 175.301 176.094 -0.170 0.000 1.148 18 V CA -0.549 61.668 62.300 -0.139 0.000 0.990 18 V CB 1.982 33.715 31.823 -0.150 0.000 1.039 18 V HN 0.696 nan 8.190 nan 0.000 0.430 19 T N 4.761 119.231 114.554 -0.140 0.000 2.916 19 T HA 0.698 5.048 4.350 0.000 0.000 0.298 19 T C -0.743 173.884 174.700 -0.122 0.000 1.031 19 T CA -0.280 61.731 62.100 -0.148 0.000 0.993 19 T CB 1.336 70.145 68.868 -0.098 0.000 1.045 19 T HN 0.742 nan 8.240 nan 0.000 0.454 20 I N 3.140 123.611 120.570 -0.165 0.000 2.418 20 I HA 0.433 4.603 4.170 0.000 0.000 0.287 20 I C 0.563 176.725 176.117 0.074 0.000 1.008 20 I CA -0.873 60.395 61.300 -0.053 0.000 1.104 20 I CB 1.885 39.848 38.000 -0.062 0.000 1.264 20 I HN 0.662 nan 8.210 nan 0.000 0.438 21 S N 4.717 120.518 115.700 0.168 0.000 2.654 21 S HA 0.575 5.045 4.470 0.000 0.000 0.283 21 S C -0.473 174.329 174.600 0.337 0.000 1.180 21 S CA -0.638 57.700 58.200 0.230 0.000 1.021 21 S CB 2.009 65.292 63.200 0.138 0.000 1.018 21 S HN 0.808 nan 8.310 nan 0.000 0.532 22 c N 3.213 122.011 118.600 0.330 0.000 2.781 22 c HA 0.720 5.290 4.570 0.000 0.000 0.348 22 c C -0.197 173.990 174.090 0.162 0.000 1.051 22 c CA 0.127 56.601 56.329 0.243 0.000 1.347 22 c CB -0.203 42.419 42.510 0.187 0.000 1.846 22 c HN 1.149 nan 8.230 nan 0.000 0.473 23 T N 3.121 117.748 114.554 0.123 0.000 2.823 23 T HA 0.861 5.211 4.350 0.000 0.000 0.279 23 T C 0.317 175.061 174.700 0.074 0.000 0.998 23 T CA 0.494 62.650 62.100 0.094 0.000 0.994 23 T CB 1.601 70.519 68.868 0.083 0.000 0.960 23 T HN 1.362 nan 8.240 nan 0.000 0.448 24 G N 1.745 110.582 108.800 0.062 0.000 3.183 24 G HA2 0.769 4.729 3.960 0.000 0.000 0.247 24 G HA3 0.769 4.729 3.960 0.000 0.000 0.247 24 G C -0.171 174.754 174.900 0.041 0.000 1.211 24 G CA -0.108 45.022 45.100 0.051 0.000 0.835 24 G HN 1.140 nan 8.290 nan 0.000 0.604 25 T N -3.381 111.194 114.554 0.034 0.000 2.718 25 T HA 0.498 4.848 4.350 0.000 0.000 0.267 25 T C 1.659 176.363 174.700 0.008 0.000 0.957 25 T CA 0.899 63.012 62.100 0.021 0.000 1.025 25 T CB 1.038 69.917 68.868 0.018 0.000 1.355 25 T HN 1.169 nan 8.240 nan 0.000 0.572 26 S N -0.764 114.928 115.700 -0.012 0.000 2.522 26 S HA -0.031 4.439 4.470 0.000 0.000 0.227 26 S C 1.869 176.427 174.600 -0.070 0.000 0.986 26 S CA 0.511 58.683 58.200 -0.047 0.000 0.929 26 S CB -0.656 62.513 63.200 -0.051 0.000 0.769 26 S HN 0.775 nan 8.310 nan 0.000 0.529 27 R N 1.500 121.983 120.500 -0.029 0.000 2.276 27 R HA 0.029 4.369 4.340 0.000 0.000 0.203 27 R C 0.740 177.050 176.300 0.018 0.000 1.017 27 R CA 1.608 57.695 56.100 -0.021 0.000 1.010 27 R CB -0.010 30.289 30.300 -0.002 0.000 0.900 27 R HN 0.757 nan 8.270 nan 0.000 0.469 28 D N -2.522 117.903 120.400 0.042 0.000 2.756 28 D HA -0.014 4.626 4.640 0.000 0.000 0.148 28 D C 1.208 177.595 176.300 0.145 0.000 1.444 28 D CA -0.279 53.774 54.000 0.089 0.000 1.556 28 D CB -0.011 40.788 40.800 -0.002 0.000 1.646 28 D HN -0.152 nan 8.370 nan 0.000 0.205 29 V N 1.052 121.017 119.914 0.085 0.000 2.287 29 V HA -0.056 4.064 4.120 0.000 0.000 0.248 29 V C 2.445 178.583 176.094 0.074 0.000 1.053 29 V CA 2.391 64.747 62.300 0.095 0.000 1.027 29 V CB -1.037 30.832 31.823 0.077 0.000 0.646 29 V HN 0.577 nan 8.190 nan 0.000 0.447 30 G N -0.736 108.083 108.800 0.031 0.000 2.650 30 G HA2 0.051 4.011 3.960 0.000 0.000 0.214 30 G HA3 0.051 4.011 3.960 0.000 0.000 0.214 30 G C 1.466 176.317 174.900 -0.083 0.000 1.136 30 G CA 0.712 45.806 45.100 -0.011 0.000 0.789 30 G HN 0.586 nan 8.290 nan 0.000 0.536 31 G N -0.498 108.230 108.800 -0.121 0.000 2.396 31 G HA2 0.238 4.198 3.960 0.000 0.000 0.214 31 G HA3 0.238 4.198 3.960 0.000 0.000 0.214 31 G C 0.426 174.946 174.900 -0.633 0.000 1.166 31 G CA 0.351 45.181 45.100 -0.449 0.000 0.793 31 G HN 0.404 nan 8.290 nan 0.000 0.533 32 Y N -2.015 118.318 120.300 0.055 0.000 2.790 32 Y HA 0.497 5.047 4.550 -0.000 0.000 0.323 32 Y C 0.086 175.967 175.900 -0.033 0.000 1.230 32 Y CA -1.279 56.856 58.100 0.058 0.000 1.121 32 Y CB 1.095 39.730 38.460 0.291 0.000 1.328 32 Y HN -0.219 nan 8.280 nan 0.000 0.514 33 N N 0.543 119.207 118.700 -0.061 0.000 2.538 33 N HA 0.152 4.892 4.740 0.000 0.000 0.291 33 N C -1.654 173.746 175.510 -0.183 0.000 1.323 33 N CA 0.091 53.047 53.050 -0.156 0.000 0.934 33 N CB -0.029 38.306 38.487 -0.253 0.000 1.255 33 N HN 0.491 nan 8.380 nan 0.000 0.509 34 Y N -0.355 120.094 120.300 0.248 0.000 2.511 34 Y HA 0.314 4.864 4.550 -0.000 0.000 0.356 34 Y C 0.026 176.090 175.900 0.273 0.000 1.002 34 Y CA -0.695 57.555 58.100 0.249 0.000 1.127 34 Y CB 0.392 38.989 38.460 0.228 0.000 1.137 34 Y HN -0.237 nan 8.280 nan 0.000 0.652 35 V N 0.257 120.382 119.914 0.351 0.000 2.713 35 V HA 0.738 4.858 4.120 0.000 0.000 0.307 35 V C 0.179 176.436 176.094 0.270 0.000 1.052 35 V CA -0.590 61.870 62.300 0.265 0.000 0.967 35 V CB 1.993 33.913 31.823 0.161 0.000 1.019 35 V HN 0.412 nan 8.190 nan 0.000 0.459 36 S N 1.090 116.897 115.700 0.179 0.000 2.536 36 S HA 0.638 5.108 4.470 0.000 0.000 0.271 36 S C -1.812 172.752 174.600 -0.060 0.000 1.134 36 S CA -0.584 57.670 58.200 0.090 0.000 0.897 36 S CB 1.290 64.470 63.200 -0.033 0.000 1.094 36 S HN 0.608 nan 8.310 nan 0.000 0.473 37 W N 1.811 123.116 121.300 0.008 0.000 2.689 37 W HA 0.710 5.370 4.660 0.000 0.000 0.340 37 W C -0.946 175.516 176.519 -0.094 0.000 1.060 37 W CA -0.482 56.943 57.345 0.133 0.000 1.218 37 W CB 0.788 30.353 29.460 0.175 0.000 1.410 37 W HN 0.555 nan 8.180 nan 0.000 0.528 38 Y N 0.771 121.351 120.300 0.468 0.000 2.536 38 Y HA 0.413 4.963 4.550 0.000 0.000 0.347 38 Y C -0.075 176.001 175.900 0.293 0.000 1.000 38 Y CA -1.305 56.974 58.100 0.298 0.000 1.051 38 Y CB 2.345 40.972 38.460 0.278 0.000 1.259 38 Y HN 0.303 nan 8.280 nan 0.000 0.468 39 Q N 2.429 122.365 119.800 0.226 0.000 2.377 39 Q HA 0.475 4.815 4.340 0.000 0.000 0.271 39 Q C -1.724 174.235 176.000 -0.068 0.000 1.077 39 Q CA -0.921 54.783 55.803 -0.166 0.000 0.820 39 Q CB 2.573 31.176 28.738 -0.225 0.000 1.347 39 Q HN 0.801 nan 8.270 nan 0.000 0.444 40 Q N 2.620 122.315 119.800 -0.175 0.000 2.280 40 Q HA 0.277 4.617 4.340 0.000 0.000 0.259 40 Q C -1.814 174.130 176.000 -0.093 0.000 0.964 40 Q CA -0.488 55.300 55.803 -0.025 0.000 0.844 40 Q CB 1.334 30.125 28.738 0.089 0.000 1.334 40 Q HN 0.809 nan 8.270 nan 0.000 0.423 41 H N 2.564 121.643 119.070 0.016 0.000 2.488 41 H HA 0.417 4.973 4.556 0.000 0.000 0.347 41 H C -2.203 173.147 175.328 0.037 0.000 1.174 41 H CA -1.430 54.636 56.048 0.030 0.000 1.307 41 H CB 1.044 30.812 29.762 0.010 0.000 1.517 41 H HN 0.471 nan 8.280 nan 0.000 0.554 42 P HA 0.052 nan 4.420 nan 0.000 0.268 42 P C 0.164 177.499 177.300 0.058 0.000 1.204 42 P CA 0.469 63.627 63.100 0.096 0.000 0.768 42 P CB 0.498 32.247 31.700 0.082 0.000 0.842 43 G N 1.511 110.326 108.800 0.025 0.000 2.386 43 G HA2 -0.271 3.689 3.960 0.000 0.000 0.295 43 G HA3 -0.271 3.689 3.960 0.000 0.000 0.295 43 G C -0.129 174.779 174.900 0.014 0.000 0.979 43 G CA 0.491 45.595 45.100 0.008 0.000 1.193 43 G HN 0.688 nan 8.290 nan 0.000 0.508 44 K N -0.660 119.751 120.400 0.019 0.000 2.557 44 K HA 0.672 4.992 4.320 0.000 0.000 0.257 44 K C 0.245 176.855 176.600 0.017 0.000 0.933 44 K CA -0.088 56.216 56.287 0.029 0.000 0.820 44 K CB 1.305 33.846 32.500 0.069 0.000 1.330 44 K HN 0.949 nan 8.250 nan 0.000 0.432 45 A N 4.437 127.261 122.820 0.007 0.000 2.511 45 A HA 0.320 4.640 4.320 0.000 0.000 0.242 45 A C -2.173 175.421 177.584 0.017 0.000 1.069 45 A CA -0.651 51.381 52.037 -0.008 0.000 0.763 45 A CB -0.573 18.424 19.000 -0.007 0.000 1.001 45 A HN 0.501 nan 8.150 nan 0.000 0.498 46 P HA 0.063 nan 4.420 nan 0.000 0.269 46 P C -0.373 177.002 177.300 0.125 0.000 1.205 46 P CA 0.276 63.415 63.100 0.065 0.000 0.780 46 P CB 0.383 32.082 31.700 -0.002 0.000 0.858 47 K N 1.963 122.461 120.400 0.163 0.000 2.345 47 K HA 0.382 4.702 4.320 0.000 0.000 0.255 47 K C -0.955 175.700 176.600 0.091 0.000 0.934 47 K CA -1.022 55.331 56.287 0.110 0.000 0.801 47 K CB 0.983 33.511 32.500 0.047 0.000 1.137 47 K HN 0.262 nan 8.250 nan 0.000 0.424 48 L N 6.579 127.773 121.223 -0.048 0.000 2.410 48 L HA 0.207 4.547 4.340 0.000 0.000 0.273 48 L C 0.466 177.208 176.870 -0.214 0.000 1.152 48 L CA 0.671 55.275 54.840 -0.393 0.000 0.855 48 L CB 0.497 42.280 42.059 -0.461 0.000 1.129 48 L HN 0.810 nan 8.230 nan 0.000 0.463 49 I N 2.086 122.540 120.570 -0.195 0.000 4.624 49 I HA 0.410 4.580 4.170 0.000 0.000 0.327 49 I C -0.302 175.773 176.117 -0.070 0.000 1.295 49 I CA -0.123 61.085 61.300 -0.154 0.000 1.267 49 I CB 0.586 38.431 38.000 -0.259 0.000 1.249 49 I HN 0.267 nan 8.210 nan 0.000 0.440 50 I N 2.669 123.251 120.570 0.020 0.000 2.582 50 I HA 0.427 4.597 4.170 0.000 0.000 0.292 50 I C -1.061 175.103 176.117 0.078 0.000 1.066 50 I CA -0.331 61.015 61.300 0.076 0.000 1.053 50 I CB 1.660 39.828 38.000 0.280 0.000 1.241 50 I HN 0.315 nan 8.210 nan 0.000 0.421 51 H N 1.038 120.132 119.070 0.041 0.000 2.821 51 H HA 0.601 5.157 4.556 -0.000 0.000 0.373 51 H C -1.133 174.269 175.328 0.123 0.000 1.165 51 H CA -0.831 55.241 56.048 0.039 0.000 1.154 51 H CB 1.197 30.934 29.762 -0.042 0.000 1.765 51 H HN 0.503 nan 8.280 nan 0.000 0.549 52 D N 1.362 121.950 120.400 0.314 0.000 2.699 52 D HA -0.204 4.436 4.640 0.000 0.000 0.239 52 D C 0.573 176.965 176.300 0.153 0.000 1.136 52 D CA 1.299 55.472 54.000 0.289 0.000 0.668 52 D CB -1.389 39.599 40.800 0.313 0.000 1.060 52 D HN 0.752 nan 8.370 nan 0.000 0.429 53 V N -2.533 117.498 119.914 0.195 0.000 0.449 53 V HA -0.425 3.695 4.120 0.000 0.000 0.092 53 V C 1.568 177.770 176.094 0.179 0.000 2.531 53 V CA 2.442 64.863 62.300 0.201 0.000 3.708 53 V CB -1.624 30.283 31.823 0.140 0.000 0.981 53 V HN 0.693 nan 8.190 nan 0.000 1.031 54 I N -3.362 117.252 120.570 0.073 0.000 4.620 54 I HA 0.506 4.676 4.170 0.000 0.000 0.347 54 I C 0.316 176.402 176.117 -0.052 0.000 1.302 54 I CA -0.234 61.081 61.300 0.026 0.000 1.277 54 I CB 0.748 38.761 38.000 0.021 0.000 1.566 54 I HN 0.251 nan 8.210 nan 0.000 0.547 55 I N 3.230 123.700 120.570 -0.167 0.000 2.315 55 I HA 0.391 4.561 4.170 0.000 0.000 0.291 55 I C 0.185 176.093 176.117 -0.349 0.000 1.006 55 I CA -0.367 60.748 61.300 -0.310 0.000 1.265 55 I CB 0.975 38.683 38.000 -0.486 0.000 1.387 55 I HN 0.110 nan 8.210 nan 0.000 0.475 56 R N 7.383 127.792 120.500 -0.152 0.000 2.340 56 R HA 0.320 4.660 4.340 0.000 0.000 0.300 56 R C -2.218 174.067 176.300 -0.024 0.000 1.069 56 R CA -1.531 54.523 56.100 -0.076 0.000 0.984 56 R CB 0.256 30.547 30.300 -0.015 0.000 1.003 56 R HN 0.353 nan 8.270 nan 0.000 0.459 57 P HA -0.049 nan 4.420 nan 0.000 0.270 57 P C -0.217 177.112 177.300 0.049 0.000 1.223 57 P CA -0.292 62.886 63.100 0.129 0.000 0.785 57 P CB 0.668 32.427 31.700 0.099 0.000 0.923 58 S N 0.055 115.781 115.700 0.043 0.000 2.558 58 S HA 0.332 4.802 4.470 0.000 0.000 0.288 58 S C 1.310 175.917 174.600 0.011 0.000 1.318 58 S CA 0.774 58.988 58.200 0.024 0.000 1.056 58 S CB -0.650 62.560 63.200 0.018 0.000 0.853 58 S HN 0.987 nan 8.310 nan 0.000 0.505 59 G N 2.039 110.846 108.800 0.011 0.000 2.345 59 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 59 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 59 G C 0.140 175.045 174.900 0.009 0.000 1.058 59 G CA -0.099 45.006 45.100 0.008 0.000 0.632 59 G HN 1.275 nan 8.290 nan 0.000 0.508 60 V N 3.924 123.835 119.914 -0.006 0.000 2.715 60 V HA 0.431 4.551 4.120 0.000 0.000 0.299 60 V C -1.407 174.721 176.094 0.056 0.000 1.054 60 V CA -0.647 61.640 62.300 -0.021 0.000 1.077 60 V CB 1.104 32.865 31.823 -0.104 0.000 0.972 60 V HN 0.310 nan 8.190 nan 0.000 0.484 61 P HA 0.109 nan 4.420 nan 0.000 0.271 61 P C 0.725 178.160 177.300 0.225 0.000 1.226 61 P CA -0.011 63.204 63.100 0.192 0.000 0.765 61 P CB 0.435 32.279 31.700 0.241 0.000 0.835 62 D N 3.538 124.007 120.400 0.115 0.000 6.262 62 D HA -0.294 4.346 4.640 0.000 0.000 0.341 62 D C 1.093 177.429 176.300 0.061 0.000 1.911 62 D CA 2.155 56.197 54.000 0.070 0.000 0.868 62 D CB -0.047 40.776 40.800 0.037 0.000 0.355 62 D HN 0.631 nan 8.370 nan 0.000 1.078 63 R N -0.619 119.906 120.500 0.041 0.000 2.427 63 R HA 0.196 4.536 4.340 0.000 0.000 0.262 63 R C 0.176 176.327 176.300 -0.248 0.000 0.943 63 R CA -0.246 55.786 56.100 -0.113 0.000 1.081 63 R CB -0.300 29.895 30.300 -0.175 0.000 1.166 63 R HN 0.086 nan 8.270 nan 0.000 0.534 64 F N 2.181 122.092 119.950 -0.065 0.000 2.385 64 F HA 0.307 4.834 4.527 -0.000 0.000 0.360 64 F C 0.250 175.986 175.800 -0.106 0.000 1.122 64 F CA -0.685 57.254 58.000 -0.101 0.000 1.090 64 F CB 1.692 40.651 39.000 -0.069 0.000 1.150 64 F HN 0.006 nan 8.300 nan 0.000 0.472 65 S N 1.423 117.120 115.700 -0.005 0.000 2.513 65 S HA 0.904 5.374 4.470 0.000 0.000 0.299 65 S C -0.334 174.208 174.600 -0.097 0.000 1.087 65 S CA -0.992 57.187 58.200 -0.035 0.000 1.012 65 S CB 1.901 65.070 63.200 -0.050 0.000 1.044 65 S HN 0.816 nan 8.310 nan 0.000 0.485 66 G N 0.855 109.622 108.800 -0.054 0.000 2.513 66 G HA2 0.627 4.587 3.960 0.000 0.000 0.317 66 G HA3 0.627 4.587 3.960 0.000 0.000 0.317 66 G C -0.381 174.545 174.900 0.043 0.000 1.277 66 G CA -0.679 44.396 45.100 -0.041 0.000 0.955 66 G HN 1.003 nan 8.290 nan 0.000 0.484 67 S N 0.546 116.286 115.700 0.066 0.000 2.837 67 S HA 0.916 5.386 4.470 0.000 0.000 0.314 67 S C -0.502 174.181 174.600 0.138 0.000 1.098 67 S CA -0.825 57.422 58.200 0.078 0.000 0.903 67 S CB 2.205 65.428 63.200 0.038 0.000 1.310 67 S HN 1.186 nan 8.310 nan 0.000 0.581 68 K N -0.871 119.593 120.400 0.106 0.000 2.610 68 K HA 0.562 4.883 4.320 0.000 0.000 0.267 68 K C -2.036 174.608 176.600 0.074 0.000 0.943 68 K CA -0.491 55.865 56.287 0.116 0.000 0.862 68 K CB 1.312 33.897 32.500 0.142 0.000 1.376 68 K HN 0.544 nan 8.250 nan 0.000 0.412 69 S N 1.377 117.118 115.700 0.068 0.000 2.736 69 S HA 0.656 5.126 4.470 0.000 0.000 0.285 69 S C 0.229 174.854 174.600 0.042 0.000 1.163 69 S CA 0.629 58.856 58.200 0.046 0.000 1.025 69 S CB 0.959 64.182 63.200 0.037 0.000 1.030 69 S HN 1.353 nan 8.310 nan 0.000 0.486 70 G N 4.646 113.464 108.800 0.030 0.000 2.591 70 G HA2 -0.307 3.653 3.960 0.000 0.000 0.298 70 G HA3 -0.307 3.653 3.960 0.000 0.000 0.298 70 G C 0.384 175.303 174.900 0.031 0.000 1.195 70 G CA 0.510 45.624 45.100 0.023 0.000 0.989 70 G HN 0.698 nan 8.290 nan 0.000 0.551 71 N N 1.439 120.160 118.700 0.034 0.000 2.276 71 N HA 0.220 4.960 4.740 0.000 0.000 0.212 71 N C -0.435 175.113 175.510 0.062 0.000 1.127 71 N CA 0.552 53.626 53.050 0.041 0.000 0.834 71 N CB 0.263 38.769 38.487 0.031 0.000 1.014 71 N HN 0.430 nan 8.380 nan 0.000 0.491 72 T N 0.436 115.035 114.554 0.075 0.000 2.841 72 T HA 0.513 4.863 4.350 0.000 0.000 0.285 72 T C -0.398 174.386 174.700 0.141 0.000 0.991 72 T CA -0.562 61.601 62.100 0.105 0.000 0.966 72 T CB 2.221 71.147 68.868 0.097 0.000 0.962 72 T HN 0.036 nan 8.240 nan 0.000 0.438 73 A N 2.696 125.637 122.820 0.202 0.000 2.295 73 A HA 0.886 5.206 4.320 0.000 0.000 0.318 73 A C -0.011 177.821 177.584 0.412 0.000 1.134 73 A CA -0.709 51.511 52.037 0.306 0.000 0.827 73 A CB 0.677 19.897 19.000 0.367 0.000 1.136 73 A HN 0.895 nan 8.150 nan 0.000 0.493 74 S N 0.501 116.413 115.700 0.353 0.000 2.540 74 S HA 0.602 5.072 4.470 0.000 0.000 0.275 74 S C -1.122 173.395 174.600 -0.138 0.000 1.123 74 S CA -0.627 57.679 58.200 0.177 0.000 0.907 74 S CB 1.289 64.532 63.200 0.071 0.000 1.081 74 S HN 1.108 nan 8.310 nan 0.000 0.476 75 L N 1.953 122.793 121.223 -0.639 0.000 2.295 75 L HA 0.785 5.125 4.340 0.000 0.000 0.285 75 L C -0.665 175.909 176.870 -0.494 0.000 1.035 75 L CA 0.422 54.712 54.840 -0.918 0.000 0.806 75 L CB 1.510 42.508 42.059 -1.768 0.000 1.214 75 L HN 0.887 nan 8.230 nan 0.000 0.426 76 T N 6.368 120.710 114.554 -0.354 0.000 2.848 76 T HA 0.613 4.963 4.350 0.000 0.000 0.285 76 T C -0.446 174.072 174.700 -0.304 0.000 0.995 76 T CA -0.109 61.827 62.100 -0.273 0.000 0.970 76 T CB 0.961 69.716 68.868 -0.187 0.000 0.976 76 T HN 0.438 nan 8.240 nan 0.000 0.441 77 I N 3.271 123.630 120.570 -0.353 0.000 2.390 77 I HA 0.321 4.491 4.170 0.000 0.000 0.283 77 I C 0.626 176.544 176.117 -0.331 0.000 1.016 77 I CA -0.611 60.405 61.300 -0.473 0.000 1.151 77 I CB 1.277 38.927 38.000 -0.583 0.000 1.293 77 I HN 0.589 nan 8.210 nan 0.000 0.458 78 S N 3.407 118.934 115.700 -0.288 0.000 2.669 78 S HA 0.568 5.038 4.470 0.000 0.000 0.270 78 S C 1.239 175.726 174.600 -0.190 0.000 1.225 78 S CA -0.189 57.894 58.200 -0.195 0.000 0.991 78 S CB 1.340 64.454 63.200 -0.143 0.000 0.987 78 S HN 1.059 nan 8.310 nan 0.000 0.552 79 G N -0.278 108.443 108.800 -0.131 0.000 2.402 79 G HA2 -0.267 3.693 3.960 0.000 0.000 0.300 79 G HA3 -0.267 3.693 3.960 0.000 0.000 0.300 79 G C 0.013 174.841 174.900 -0.119 0.000 0.987 79 G CA 0.400 45.435 45.100 -0.108 0.000 0.881 79 G HN 0.959 nan 8.290 nan 0.000 0.512 80 L N -0.765 120.373 121.223 -0.142 0.000 2.781 80 L HA 0.034 4.374 4.340 0.000 0.000 0.308 80 L C 0.647 177.471 176.870 -0.076 0.000 1.240 80 L CA 1.468 56.231 54.840 -0.129 0.000 0.873 80 L CB 0.391 42.383 42.059 -0.111 0.000 1.144 80 L HN 0.556 nan 8.230 nan 0.000 0.505 81 Q N 2.843 122.613 119.800 -0.051 0.000 2.413 81 Q HA 0.507 4.847 4.340 0.000 0.000 0.276 81 Q C 0.805 176.815 176.000 0.016 0.000 1.099 81 Q CA -0.283 55.513 55.803 -0.013 0.000 0.814 81 Q CB 1.820 30.561 28.738 0.006 0.000 1.379 81 Q HN 0.813 nan 8.270 nan 0.000 0.436 82 A N 1.599 124.426 122.820 0.012 0.000 1.958 82 A HA -0.278 4.042 4.320 0.000 0.000 0.221 82 A C 1.622 179.240 177.584 0.057 0.000 1.178 82 A CA 2.397 54.445 52.037 0.018 0.000 0.642 82 A CB -0.531 18.466 19.000 -0.004 0.000 0.816 82 A HN 0.869 nan 8.150 nan 0.000 0.453 83 E N -0.581 119.667 120.200 0.079 0.000 2.511 83 E HA -0.084 4.266 4.350 0.000 0.000 0.196 83 E C 0.297 177.056 176.600 0.266 0.000 1.066 83 E CA 0.798 57.282 56.400 0.141 0.000 0.871 83 E CB -0.141 29.615 29.700 0.094 0.000 0.863 83 E HN 0.464 nan 8.360 nan 0.000 0.520 84 D N 1.397 121.924 120.400 0.211 0.000 2.363 84 D HA -0.038 4.602 4.640 0.000 0.000 0.220 84 D C -0.073 176.376 176.300 0.249 0.000 0.994 84 D CA 0.359 54.528 54.000 0.281 0.000 0.890 84 D CB -0.045 40.867 40.800 0.186 0.000 0.906 84 D HN 0.336 nan 8.370 nan 0.000 0.530 85 E N 0.645 120.938 120.200 0.156 0.000 2.415 85 E HA 0.307 4.657 4.350 0.000 0.000 0.260 85 E C -0.349 176.236 176.600 -0.026 0.000 1.016 85 E CA 0.136 56.586 56.400 0.084 0.000 0.924 85 E CB 0.480 30.218 29.700 0.064 0.000 0.961 85 E HN 0.128 nan 8.360 nan 0.000 0.459 86 A N 4.296 127.044 122.820 -0.119 0.000 2.555 86 A HA 0.185 4.505 4.320 0.000 0.000 0.299 86 A C -1.402 175.979 177.584 -0.339 0.000 0.962 86 A CA -0.839 50.982 52.037 -0.360 0.000 0.646 86 A CB 0.569 19.056 19.000 -0.854 0.000 1.327 86 A HN 0.675 nan 8.150 nan 0.000 0.428 87 H N -0.045 118.840 119.070 -0.308 0.000 2.525 87 H HA 0.503 5.059 4.556 0.000 0.000 0.339 87 H C -1.189 173.850 175.328 -0.483 0.000 1.109 87 H CA 0.707 56.600 56.048 -0.258 0.000 1.352 87 H CB 0.818 30.454 29.762 -0.210 0.000 1.461 87 H HN 0.567 nan 8.280 nan 0.000 0.533 88 Y N 1.135 121.388 120.300 -0.079 0.000 2.429 88 Y HA 0.287 4.837 4.550 0.000 0.000 0.342 88 Y C -0.752 175.131 175.900 -0.029 0.000 1.004 88 Y CA -0.815 57.338 58.100 0.089 0.000 1.075 88 Y CB 1.413 40.002 38.460 0.214 0.000 1.214 88 Y HN 0.484 nan 8.280 nan 0.000 0.455 89 Y N 1.529 122.182 120.300 0.587 0.000 2.354 89 Y HA 0.447 4.997 4.550 -0.000 0.000 0.330 89 Y C 0.142 176.295 175.900 0.422 0.000 1.011 89 Y CA -1.515 56.861 58.100 0.461 0.000 1.099 89 Y CB 1.160 39.829 38.460 0.349 0.000 1.179 89 Y HN 0.850 nan 8.280 nan 0.000 0.442 90 c N 0.484 119.150 118.600 0.109 0.000 2.480 90 c HA 0.750 5.320 4.570 0.000 0.000 0.344 90 c C -0.682 173.450 174.090 0.069 0.000 1.380 90 c CA -0.761 55.213 56.329 -0.591 0.000 2.386 90 c CB 0.824 42.596 42.510 -1.230 0.000 2.210 90 c HN 0.997 nan 8.230 nan 0.000 0.640 91 W N 0.323 121.445 121.300 -0.297 0.000 3.953 91 W HA 0.502 5.162 4.660 0.000 0.000 0.286 91 W C -1.041 175.398 176.519 -0.134 0.000 1.256 91 W CA 0.083 57.299 57.345 -0.214 0.000 1.244 91 W CB 1.285 30.658 29.460 -0.146 0.000 1.262 91 W HN 1.003 nan 8.180 nan 0.000 0.522 92 S N 5.569 121.042 115.700 -0.379 0.000 2.538 92 S HA 0.527 4.997 4.470 0.000 0.000 0.288 92 S C -1.018 173.322 174.600 -0.433 0.000 1.108 92 S CA -0.648 57.401 58.200 -0.251 0.000 0.971 92 S CB 0.452 63.623 63.200 -0.048 0.000 1.041 92 S HN 0.508 nan 8.310 nan 0.000 0.483 93 F N 4.625 124.381 119.950 -0.323 0.000 2.612 93 F HA 0.355 4.882 4.527 0.000 0.000 0.389 93 F C 0.671 176.230 175.800 -0.401 0.000 1.055 93 F CA 0.317 58.153 58.000 -0.274 0.000 1.232 93 F CB 0.412 39.303 39.000 -0.182 0.000 1.044 93 F HN 0.634 nan 8.300 nan 0.000 0.560 94 A N 5.272 127.382 122.820 -1.184 0.000 2.749 94 A HA 0.550 4.870 4.320 0.000 0.000 0.299 94 A C 1.238 177.987 177.584 -1.392 0.000 1.105 94 A CA 0.239 51.617 52.037 -1.099 0.000 0.987 94 A CB -0.735 17.585 19.000 -1.133 0.000 1.180 94 A HN 1.761 nan 8.150 nan 0.000 0.528 95 G N 0.860 108.390 108.800 -2.116 0.000 5.229 95 G HA2 -0.398 3.562 3.960 0.000 0.000 0.250 95 G HA3 -0.398 3.562 3.960 0.000 0.000 0.250 95 G C 1.654 176.013 174.900 -0.902 0.000 1.380 95 G CA 1.258 45.567 45.100 -1.317 0.000 0.933 95 G HN 1.767 nan 8.290 nan 0.000 0.731 96 S N 0.120 115.379 115.700 -0.736 0.000 2.524 96 S HA 0.601 5.071 4.470 0.000 0.000 0.215 96 S C 0.663 175.070 174.600 -0.323 0.000 0.986 96 S CA 0.953 58.921 58.200 -0.387 0.000 0.911 96 S CB 0.072 63.179 63.200 -0.155 0.000 0.805 96 S HN 1.785 nan 8.310 nan 0.000 0.501 97 Y N -1.491 118.537 120.300 -0.453 0.000 2.974 97 Y HA 0.839 5.389 4.550 0.000 0.000 0.310 97 Y C -1.235 174.311 175.900 -0.590 0.000 1.526 97 Y CA -2.207 55.640 58.100 -0.422 0.000 1.087 97 Y CB 0.294 38.605 38.460 -0.248 0.000 1.404 97 Y HN -0.072 nan 8.280 nan 0.000 0.491 98 Y N -0.241 120.055 120.300 -0.006 0.000 2.602 98 Y HA 0.758 5.308 4.550 0.000 0.000 0.342 98 Y C -0.765 175.010 175.900 -0.208 0.000 1.029 98 Y CA -1.542 56.341 58.100 -0.361 0.000 1.080 98 Y CB 2.242 40.407 38.460 -0.492 0.000 1.284 98 Y HN 0.669 nan 8.280 nan 0.000 0.485 99 V N 1.940 121.654 119.914 -0.333 0.000 3.077 99 V HA 0.556 4.676 4.120 0.000 0.000 0.299 99 V C -1.970 173.926 176.094 -0.330 0.000 1.276 99 V CA -0.979 61.218 62.300 -0.173 0.000 0.993 99 V CB 1.823 33.659 31.823 0.022 0.000 1.076 99 V HN 0.553 nan 8.190 nan 0.000 0.434 100 F N 2.922 122.856 119.950 -0.026 0.000 2.470 100 F HA 0.795 5.322 4.527 0.000 0.000 0.329 100 F C 1.165 177.017 175.800 0.087 0.000 1.072 100 F CA 0.378 58.418 58.000 0.066 0.000 0.989 100 F CB 1.827 40.856 39.000 0.049 0.000 1.193 100 F HN 0.699 nan 8.300 nan 0.000 0.481 101 G N -0.123 108.914 108.800 0.395 0.000 2.594 101 G HA2 0.277 4.237 3.960 0.000 0.000 0.243 101 G HA3 0.277 4.237 3.960 0.000 0.000 0.243 101 G C 0.824 175.939 174.900 0.359 0.000 1.229 101 G CA -0.007 45.273 45.100 0.300 0.000 0.843 101 G HN 0.796 nan 8.290 nan 0.000 0.578 102 T N -1.576 113.126 114.554 0.247 0.000 3.155 102 T HA 0.347 4.697 4.350 0.000 0.000 0.264 102 T C 1.331 176.182 174.700 0.253 0.000 1.160 102 T CA 0.813 63.047 62.100 0.223 0.000 1.075 102 T CB -0.672 68.285 68.868 0.148 0.000 0.921 102 T HN 2.266 nan 8.240 nan 0.000 0.533 103 G N 0.166 109.105 108.800 0.231 0.000 2.728 103 G HA2 0.015 3.975 3.960 0.000 0.000 0.686 103 G HA3 0.015 3.975 3.960 0.000 0.000 0.686 103 G C -0.553 174.316 174.900 -0.051 0.000 1.337 103 G CA -0.549 44.464 45.100 -0.145 0.000 0.861 103 G HN 0.613 nan 8.290 nan 0.000 0.597 104 T N 1.278 115.788 114.554 -0.073 0.000 2.848 104 T HA 0.504 4.854 4.350 0.000 0.000 0.285 104 T C -0.377 174.340 174.700 0.028 0.000 0.995 104 T CA -0.319 61.811 62.100 0.050 0.000 0.970 104 T CB 1.855 70.792 68.868 0.115 0.000 0.976 104 T HN 0.781 nan 8.240 nan 0.000 0.441 105 D N 2.676 123.071 120.400 -0.008 0.000 2.338 105 D HA 0.288 4.928 4.640 0.000 0.000 0.255 105 D C -0.539 175.711 176.300 -0.082 0.000 1.237 105 D CA 0.011 53.898 54.000 -0.187 0.000 0.883 105 D CB 0.413 41.154 40.800 -0.098 0.000 1.087 105 D HN 0.134 nan 8.370 nan 0.000 0.485 106 V N 3.976 123.861 119.914 -0.049 0.000 2.398 106 V HA 0.449 4.569 4.120 0.000 0.000 0.286 106 V C 0.561 176.666 176.094 0.018 0.000 1.026 106 V CA -0.495 61.827 62.300 0.037 0.000 0.868 106 V CB 1.697 33.605 31.823 0.142 0.000 0.982 106 V HN 0.566 nan 8.190 nan 0.000 0.443 107 T N 4.009 118.573 114.554 0.016 0.000 2.876 107 T HA 0.583 4.933 4.350 0.000 0.000 0.289 107 T C -0.884 173.836 174.700 0.034 0.000 1.014 107 T CA -0.295 61.826 62.100 0.034 0.000 0.986 107 T CB 1.786 70.686 68.868 0.052 0.000 1.021 107 T HN 0.324 nan 8.240 nan 0.000 0.458 108 V N 5.732 125.670 119.914 0.041 0.000 2.328 108 V HA 0.436 4.556 4.120 0.000 0.000 0.278 108 V C 0.245 176.353 176.094 0.025 0.000 1.021 108 V CA -0.670 61.642 62.300 0.020 0.000 0.838 108 V CB 0.918 32.745 31.823 0.007 0.000 0.999 108 V HN 0.744 nan 8.190 nan 0.000 0.447 109 L N 3.481 124.720 121.223 0.026 0.000 2.475 109 L HA 0.553 4.893 4.340 0.000 0.000 0.250 109 L C 1.537 178.410 176.870 0.005 0.000 1.224 109 L CA 0.860 55.725 54.840 0.041 0.000 0.821 109 L CB 0.271 42.354 42.059 0.039 0.000 1.141 109 L HN 0.862 nan 8.230 nan 0.000 0.494 110 G N -0.060 108.749 108.800 0.015 0.000 2.153 110 G HA2 -0.271 3.689 3.960 0.000 0.000 0.252 110 G HA3 -0.271 3.689 3.960 0.000 0.000 0.252 110 G C 0.140 175.003 174.900 -0.061 0.000 0.994 110 G CA 0.481 45.576 45.100 -0.009 0.000 0.698 110 G HN 0.756 nan 8.290 nan 0.000 0.521 111 Q N 0.636 120.347 119.800 -0.148 0.000 2.354 111 Q HA 0.658 4.998 4.340 0.000 0.000 0.244 111 Q C -1.868 174.007 176.000 -0.207 0.000 0.969 111 Q CA -1.193 54.466 55.803 -0.240 0.000 0.885 111 Q CB 1.165 29.653 28.738 -0.417 0.000 1.241 111 Q HN 0.303 nan 8.270 nan 0.000 0.461 112 P HA 0.129 nan 4.420 nan 0.000 0.280 112 P C -1.211 176.146 177.300 0.096 0.000 1.272 112 P CA -0.698 62.402 63.100 0.000 0.000 0.819 112 P CB 0.806 32.510 31.700 0.006 0.000 1.122 113 K N 0.783 121.292 120.400 0.182 0.000 2.402 113 K HA 0.273 4.593 4.320 0.000 0.000 0.279 113 K C -0.565 176.141 176.600 0.176 0.000 1.082 113 K CA -0.031 56.411 56.287 0.258 0.000 1.080 113 K CB -0.526 32.100 32.500 0.210 0.000 0.899 113 K HN 0.539 nan 8.250 nan 0.000 0.469 114 A N 5.430 128.374 122.820 0.207 0.000 2.303 114 A HA 0.328 4.648 4.320 0.000 0.000 0.320 114 A C -0.609 177.007 177.584 0.053 0.000 1.192 114 A CA -0.938 51.167 52.037 0.113 0.000 0.821 114 A CB 0.593 19.653 19.000 0.100 0.000 1.188 114 A HN 0.781 nan 8.150 nan 0.000 0.492 115 N N 3.428 122.121 118.700 -0.011 0.000 2.499 115 N HA 0.351 5.091 4.740 0.000 0.000 0.281 115 N C -2.605 172.854 175.510 -0.086 0.000 1.098 115 N CA -1.060 51.918 53.050 -0.119 0.000 0.979 115 N CB 1.174 39.622 38.487 -0.065 0.000 1.121 115 N HN 0.442 nan 8.380 nan 0.000 0.466 116 P HA -0.022 nan 4.420 nan 0.000 0.264 116 P C -0.075 177.230 177.300 0.008 0.000 1.193 116 P CA -0.014 63.095 63.100 0.014 0.000 0.763 116 P CB 0.164 31.808 31.700 -0.093 0.000 0.810 117 T N 1.526 116.109 114.554 0.048 0.000 2.743 117 T HA 0.356 4.706 4.350 0.000 0.000 0.293 117 T C -0.276 174.437 174.700 0.021 0.000 0.945 117 T CA -0.502 61.609 62.100 0.017 0.000 1.030 117 T CB 0.120 68.997 68.868 0.015 0.000 0.912 117 T HN 0.087 nan 8.240 nan 0.000 0.483 118 V N 4.989 124.892 119.914 -0.018 0.000 2.435 118 V HA 0.575 4.695 4.120 0.000 0.000 0.290 118 V C 0.454 176.506 176.094 -0.070 0.000 1.030 118 V CA -0.571 61.704 62.300 -0.042 0.000 0.881 118 V CB 1.949 33.726 31.823 -0.078 0.000 0.983 118 V HN 1.118 nan 8.190 nan 0.000 0.445 119 T N 5.681 120.188 114.554 -0.078 0.000 2.876 119 T HA 0.733 5.083 4.350 0.000 0.000 0.289 119 T C -1.176 173.415 174.700 -0.181 0.000 1.014 119 T CA -0.353 61.654 62.100 -0.155 0.000 0.986 119 T CB 1.606 70.397 68.868 -0.129 0.000 1.021 119 T HN 0.500 nan 8.240 nan 0.000 0.458 120 L N 2.908 123.955 121.223 -0.293 0.000 2.436 120 L HA 0.797 5.137 4.340 0.000 0.000 0.268 120 L C -2.088 174.600 176.870 -0.304 0.000 0.974 120 L CA -0.537 54.192 54.840 -0.185 0.000 0.826 120 L CB 1.230 43.230 42.059 -0.099 0.000 1.291 120 L HN 0.570 nan 8.230 nan 0.000 0.406 121 F N 5.169 125.117 119.950 -0.004 0.000 2.495 121 F HA 0.728 5.255 4.527 0.000 0.000 0.327 121 F C -1.842 173.932 175.800 -0.044 0.000 1.103 121 F CA -1.600 56.392 58.000 -0.012 0.000 0.949 121 F CB 1.409 40.391 39.000 -0.029 0.000 1.142 121 F HN 0.424 nan 8.300 nan 0.000 0.457 122 P HA 0.157 nan 4.420 nan 0.000 0.272 122 P C -2.697 174.480 177.300 -0.206 0.000 1.254 122 P CA -1.093 61.967 63.100 -0.067 0.000 0.795 122 P CB -0.224 31.530 31.700 0.091 0.000 1.022 123 P HA 0.106 nan 4.420 nan 0.000 0.274 123 P C 0.216 177.387 177.300 -0.215 0.000 1.237 123 P CA -0.117 62.734 63.100 -0.415 0.000 0.793 123 P CB 0.273 31.555 31.700 -0.696 0.000 0.977 124 S N 0.597 116.214 115.700 -0.137 0.000 2.608 124 S HA 0.105 4.575 4.470 0.000 0.000 0.261 124 S C 1.552 176.132 174.600 -0.033 0.000 1.314 124 S CA 0.068 58.229 58.200 -0.065 0.000 0.992 124 S CB 0.087 63.250 63.200 -0.063 0.000 0.935 124 S HN 0.331 nan 8.310 nan 0.000 0.564 125 S N 0.478 116.177 115.700 -0.001 0.000 2.345 125 S HA -0.087 4.383 4.470 0.000 0.000 0.220 125 S C 1.805 176.408 174.600 0.005 0.000 1.031 125 S CA 1.523 59.734 58.200 0.018 0.000 0.996 125 S CB -0.651 62.564 63.200 0.025 0.000 0.882 125 S HN 0.860 nan 8.310 nan 0.000 0.445 126 E N 0.720 120.916 120.200 -0.006 0.000 2.204 126 E HA -0.127 4.223 4.350 0.000 0.000 0.194 126 E C 1.974 178.563 176.600 -0.019 0.000 0.989 126 E CA 0.820 57.214 56.400 -0.010 0.000 0.824 126 E CB -0.029 29.663 29.700 -0.013 0.000 0.756 126 E HN 0.396 nan 8.360 nan 0.000 0.477 127 E N 0.443 120.623 120.200 -0.034 0.000 2.031 127 E HA -0.180 4.170 4.350 0.000 0.000 0.193 127 E C 2.032 178.608 176.600 -0.041 0.000 0.994 127 E CA 1.107 57.477 56.400 -0.050 0.000 0.800 127 E CB -0.128 29.521 29.700 -0.085 0.000 0.752 127 E HN 0.377 nan 8.360 nan 0.000 0.447 128 L N 0.869 122.073 121.223 -0.031 0.000 2.633 128 L HA -0.145 4.195 4.340 0.000 0.000 0.235 128 L C 2.464 179.345 176.870 0.018 0.000 1.163 128 L CA 0.502 55.343 54.840 0.003 0.000 0.859 128 L CB -0.100 41.989 42.059 0.051 0.000 0.973 128 L HN 0.137 nan 8.230 nan 0.000 0.451 129 Q N -0.367 119.437 119.800 0.007 0.000 2.200 129 Q HA 0.071 4.411 4.340 0.000 0.000 0.197 129 Q C 2.013 178.014 176.000 0.003 0.000 0.953 129 Q CA 0.820 56.629 55.803 0.010 0.000 0.851 129 Q CB 0.086 28.829 28.738 0.008 0.000 0.938 129 Q HN 0.480 nan 8.270 nan 0.000 0.488 130 A N 2.272 125.088 122.820 -0.006 0.000 2.207 130 A HA -0.125 4.195 4.320 0.000 0.000 0.205 130 A C 0.486 178.064 177.584 -0.009 0.000 1.310 130 A CA 0.233 52.265 52.037 -0.010 0.000 0.926 130 A CB -1.059 17.931 19.000 -0.017 0.000 0.778 130 A HN 0.525 nan 8.150 nan 0.000 0.497 131 N N 0.155 118.854 118.700 -0.002 0.000 2.700 131 N HA -0.163 4.577 4.740 0.000 0.000 0.265 131 N C -1.007 174.500 175.510 -0.004 0.000 0.975 131 N CA 1.273 54.325 53.050 0.004 0.000 0.800 131 N CB -0.661 37.831 38.487 0.009 0.000 0.908 131 N HN 0.672 nan 8.380 nan 0.000 0.551 132 K N -0.049 120.341 120.400 -0.018 0.000 2.589 132 K HA 0.426 4.746 4.320 0.000 0.000 0.253 132 K C -1.064 175.498 176.600 -0.063 0.000 0.974 132 K CA -0.535 55.733 56.287 -0.031 0.000 0.835 132 K CB 1.667 34.147 32.500 -0.034 0.000 1.272 132 K HN 0.228 nan 8.250 nan 0.000 0.444 133 A N 1.818 124.590 122.820 -0.080 0.000 2.306 133 A HA 0.761 5.081 4.320 0.000 0.000 0.314 133 A C -0.492 176.985 177.584 -0.178 0.000 1.164 133 A CA -0.306 51.628 52.037 -0.172 0.000 0.822 133 A CB 0.860 19.730 19.000 -0.216 0.000 1.130 133 A HN 0.521 nan 8.150 nan 0.000 0.496 134 T N 2.627 117.046 114.554 -0.225 0.000 3.031 134 T HA 0.433 4.783 4.350 0.000 0.000 0.305 134 T C -0.972 173.614 174.700 -0.191 0.000 0.985 134 T CA -0.296 61.709 62.100 -0.157 0.000 1.008 134 T CB 0.759 69.592 68.868 -0.058 0.000 1.005 134 T HN 0.397 nan 8.240 nan 0.000 0.444 135 L N 3.606 124.712 121.223 -0.196 0.000 2.312 135 L HA 0.691 5.031 4.340 0.000 0.000 0.281 135 L C -0.413 176.499 176.870 0.072 0.000 1.070 135 L CA -0.291 54.480 54.840 -0.116 0.000 0.805 135 L CB 1.470 43.443 42.059 -0.144 0.000 1.174 135 L HN 0.459 nan 8.230 nan 0.000 0.434 136 V N 2.550 122.540 119.914 0.127 0.000 2.604 136 V HA 0.485 4.605 4.120 0.000 0.000 0.305 136 V C -0.853 175.292 176.094 0.085 0.000 1.043 136 V CA -0.652 61.673 62.300 0.042 0.000 0.888 136 V CB 1.926 33.747 31.823 -0.003 0.000 0.995 136 V HN 0.836 nan 8.190 nan 0.000 0.429 137 c N 6.592 125.161 118.600 -0.052 0.000 2.432 137 c HA 0.697 5.267 4.570 0.000 0.000 0.334 137 c C -0.812 173.220 174.090 -0.097 0.000 1.155 137 c CA -0.526 55.748 56.329 -0.091 0.000 1.335 137 c CB -0.096 42.268 42.510 -0.244 0.000 1.964 137 c HN 0.846 nan 8.230 nan 0.000 0.444 138 L N 7.102 128.305 121.223 -0.033 0.000 2.319 138 L HA 0.618 4.958 4.340 0.000 0.000 0.281 138 L C -0.553 176.345 176.870 0.047 0.000 1.005 138 L CA -0.320 54.533 54.840 0.021 0.000 0.828 138 L CB 1.351 43.457 42.059 0.077 0.000 1.227 138 L HN 0.527 nan 8.230 nan 0.000 0.415 139 I N 3.167 123.798 120.570 0.101 0.000 2.382 139 I HA 0.441 4.611 4.170 0.000 0.000 0.286 139 I C -0.033 176.259 176.117 0.292 0.000 1.002 139 I CA 0.027 61.430 61.300 0.172 0.000 1.135 139 I CB 1.748 39.845 38.000 0.161 0.000 1.288 139 I HN 0.655 nan 8.210 nan 0.000 0.448 140 S N 3.556 119.399 115.700 0.238 0.000 2.588 140 S HA 0.554 5.024 4.470 0.000 0.000 0.275 140 S C -1.006 173.669 174.600 0.124 0.000 1.130 140 S CA -0.768 57.518 58.200 0.142 0.000 0.855 140 S CB 2.121 65.360 63.200 0.064 0.000 1.116 140 S HN 0.632 nan 8.310 nan 0.000 0.472 141 D N 0.842 121.229 120.400 -0.021 0.000 3.437 141 D HA -0.107 4.533 4.640 0.000 0.000 0.243 141 D C -0.705 175.654 176.300 0.099 0.000 1.104 141 D CA 1.682 55.677 54.000 -0.009 0.000 1.009 141 D CB -1.523 39.291 40.800 0.024 0.000 0.937 141 D HN 0.702 nan 8.370 nan 0.000 0.417 142 F N -0.573 119.452 119.950 0.126 0.000 2.613 142 F HA 0.750 5.277 4.527 0.000 0.000 0.310 142 F C -1.418 174.583 175.800 0.334 0.000 1.085 142 F CA -1.298 56.756 58.000 0.089 0.000 0.945 142 F CB 1.786 40.730 39.000 -0.093 0.000 1.298 142 F HN -0.040 nan 8.300 nan 0.000 0.455 143 Y N 2.160 122.742 120.300 0.469 0.000 2.479 143 Y HA 0.609 5.159 4.550 0.000 0.000 0.338 143 Y C -2.966 173.212 175.900 0.464 0.000 1.055 143 Y CA -2.348 56.015 58.100 0.438 0.000 1.023 143 Y CB 2.878 41.495 38.460 0.262 0.000 1.287 143 Y HN 0.431 nan 8.280 nan 0.000 0.447 144 P HA 0.221 nan 4.420 nan 0.000 0.274 144 P C -0.202 176.971 177.300 -0.211 0.000 1.246 144 P CA -0.203 62.467 63.100 -0.716 0.000 0.795 144 P CB 0.806 32.104 31.700 -0.671 0.000 1.006 145 G N 0.494 108.931 108.800 -0.605 0.000 3.197 145 G HA2 0.425 4.385 3.960 0.000 0.000 0.257 145 G HA3 0.425 4.385 3.960 0.000 0.000 0.257 145 G C -0.214 174.519 174.900 -0.278 0.000 0.835 145 G CA 0.028 44.723 45.100 -0.674 0.000 2.001 145 G HN 0.632 nan 8.290 nan 0.000 0.625 146 A N 0.539 123.270 122.820 -0.149 0.000 2.398 146 A HA 0.788 5.108 4.320 0.000 0.000 0.301 146 A C -0.611 176.797 177.584 -0.293 0.000 1.041 146 A CA -0.580 51.348 52.037 -0.182 0.000 0.711 146 A CB 1.854 20.734 19.000 -0.199 0.000 1.240 146 A HN 1.123 nan 8.150 nan 0.000 0.420 147 V N -0.443 119.322 119.914 -0.249 0.000 2.925 147 V HA 0.846 4.966 4.120 0.000 0.000 0.311 147 V C -0.138 175.860 176.094 -0.160 0.000 1.104 147 V CA -0.717 61.412 62.300 -0.286 0.000 0.954 147 V CB 1.399 32.967 31.823 -0.425 0.000 1.022 147 V HN 0.795 nan 8.190 nan 0.000 0.427 148 T N 2.030 116.498 114.554 -0.143 0.000 2.928 148 T HA 0.773 5.123 4.350 0.000 0.000 0.284 148 T C -0.342 174.296 174.700 -0.104 0.000 1.008 148 T CA -0.495 61.550 62.100 -0.092 0.000 1.057 148 T CB 1.798 70.620 68.868 -0.077 0.000 1.018 148 T HN 0.727 nan 8.240 nan 0.000 0.493 149 V N 0.881 120.751 119.914 -0.073 0.000 2.876 149 V HA 0.936 5.057 4.120 0.000 0.000 0.312 149 V C -0.366 175.674 176.094 -0.090 0.000 1.085 149 V CA -0.846 61.374 62.300 -0.133 0.000 0.945 149 V CB 1.735 33.496 31.823 -0.103 0.000 1.017 149 V HN 1.221 nan 8.190 nan 0.000 0.428 150 A N 2.687 125.380 122.820 -0.212 0.000 2.608 150 A HA 0.935 5.255 4.320 0.000 0.000 0.292 150 A C -2.558 174.956 177.584 -0.116 0.000 1.066 150 A CA -0.598 51.428 52.037 -0.018 0.000 0.676 150 A CB 1.565 20.588 19.000 0.038 0.000 1.277 150 A HN 0.891 nan 8.150 nan 0.000 0.413 151 W N 0.004 121.325 121.300 0.034 0.000 3.127 151 W HA 0.828 5.488 4.660 0.000 0.000 0.330 151 W C -0.649 175.884 176.519 0.023 0.000 1.187 151 W CA -1.242 56.134 57.345 0.051 0.000 1.198 151 W CB 0.863 30.388 29.460 0.108 0.000 1.408 151 W HN 0.637 nan 8.180 nan 0.000 0.529 152 K N 0.932 121.447 120.400 0.191 0.000 2.703 152 K HA 0.350 4.670 4.320 0.000 0.000 0.716 152 K C -1.066 175.557 176.600 0.037 0.000 1.042 152 K CA 0.491 56.849 56.287 0.117 0.000 0.920 152 K CB -1.565 31.004 32.500 0.115 0.000 2.380 152 K HN 1.209 nan 8.250 nan 0.000 0.359 153 A N 1.160 123.882 122.820 -0.164 0.000 2.511 153 A HA 0.479 4.799 4.320 0.000 0.000 0.292 153 A C 0.460 177.730 177.584 -0.524 0.000 1.045 153 A CA -0.607 51.133 52.037 -0.494 0.000 0.870 153 A CB 0.717 19.138 19.000 -0.965 0.000 1.361 153 A HN 0.171 nan 8.150 nan 0.000 0.396 154 D N 2.121 122.313 120.400 -0.348 0.000 2.162 154 D HA -0.040 4.600 4.640 0.000 0.000 0.205 154 D C 1.823 178.050 176.300 -0.121 0.000 0.964 154 D CA 1.844 55.717 54.000 -0.212 0.000 0.847 154 D CB 0.346 41.076 40.800 -0.117 0.000 0.988 154 D HN 0.673 nan 8.370 nan 0.000 0.480 155 G N 0.692 109.433 108.800 -0.098 0.000 2.490 155 G HA2 -0.029 3.931 3.960 0.000 0.000 0.211 155 G HA3 -0.029 3.931 3.960 0.000 0.000 0.211 155 G C 0.756 175.624 174.900 -0.053 0.000 1.159 155 G CA 0.037 45.101 45.100 -0.059 0.000 0.819 155 G HN 0.244 nan 8.290 nan 0.000 0.539 156 S N 1.702 117.359 115.700 -0.070 0.000 2.652 156 S HA 0.557 5.028 4.470 0.000 0.000 0.270 156 S C -2.774 171.809 174.600 -0.028 0.000 1.243 156 S CA -1.414 56.760 58.200 -0.043 0.000 0.999 156 S CB 1.795 64.973 63.200 -0.037 0.000 0.973 156 S HN 0.138 nan 8.310 nan 0.000 0.544 157 P HA 0.244 nan 4.420 nan 0.000 0.287 157 P C -0.709 176.616 177.300 0.042 0.000 1.281 157 P CA -0.349 62.776 63.100 0.043 0.000 0.781 157 P CB 1.006 32.733 31.700 0.045 0.000 0.903 158 V N 4.362 124.319 119.914 0.071 0.000 2.394 158 V HA 0.297 4.417 4.120 0.000 0.000 0.282 158 V C 0.763 176.889 176.094 0.054 0.000 1.031 158 V CA -0.120 62.208 62.300 0.047 0.000 0.881 158 V CB 1.054 32.896 31.823 0.031 0.000 0.982 158 V HN 0.446 nan 8.190 nan 0.000 0.451 159 K N 4.729 125.149 120.400 0.033 0.000 2.335 159 K HA 0.460 4.780 4.320 0.000 0.000 0.195 159 K C 1.112 177.711 176.600 -0.003 0.000 1.058 159 K CA 0.705 57.010 56.287 0.031 0.000 0.988 159 K CB 0.420 32.942 32.500 0.038 0.000 0.880 159 K HN 0.830 nan 8.250 nan 0.000 0.513 160 A N 1.576 124.393 122.820 -0.005 0.000 2.569 160 A HA 0.276 4.596 4.320 0.000 0.000 0.288 160 A C 1.000 178.552 177.584 -0.052 0.000 1.326 160 A CA 1.088 53.117 52.037 -0.014 0.000 0.978 160 A CB -1.383 17.622 19.000 0.008 0.000 1.054 160 A HN 0.565 nan 8.150 nan 0.000 0.558 161 G N 1.134 109.899 108.800 -0.057 0.000 2.163 161 G HA2 -0.148 3.812 3.960 0.000 0.000 0.213 161 G HA3 -0.148 3.812 3.960 0.000 0.000 0.213 161 G C 0.101 174.924 174.900 -0.130 0.000 0.991 161 G CA -0.161 44.887 45.100 -0.088 0.000 0.653 161 G HN 1.304 nan 8.290 nan 0.000 0.518 162 V N 1.969 121.814 119.914 -0.115 0.000 2.446 162 V HA 0.371 4.491 4.120 0.000 0.000 0.276 162 V C 0.195 176.327 176.094 0.064 0.000 1.030 162 V CA 0.198 62.462 62.300 -0.059 0.000 1.033 162 V CB 1.147 33.006 31.823 0.059 0.000 0.993 162 V HN 0.326 nan 8.190 nan 0.000 0.477 163 E N 3.520 123.793 120.200 0.121 0.000 2.207 163 E HA 0.347 4.697 4.350 0.000 0.000 0.250 163 E C -0.647 176.108 176.600 0.258 0.000 0.890 163 E CA -0.343 56.147 56.400 0.151 0.000 0.749 163 E CB 1.877 31.635 29.700 0.097 0.000 1.193 163 E HN 0.603 nan 8.360 nan 0.000 0.423 164 T N 1.973 116.658 114.554 0.219 0.000 2.779 164 T HA 0.249 4.599 4.350 0.000 0.000 0.280 164 T C 0.567 175.377 174.700 0.184 0.000 0.987 164 T CA -0.656 61.582 62.100 0.230 0.000 0.966 164 T CB 1.196 70.181 68.868 0.195 0.000 0.933 164 T HN 0.437 nan 8.240 nan 0.000 0.442 165 T N 1.216 115.895 114.554 0.208 0.000 2.802 165 T HA 0.350 4.700 4.350 0.000 0.000 0.305 165 T C 0.466 175.253 174.700 0.146 0.000 1.053 165 T CA -0.783 61.419 62.100 0.170 0.000 1.058 165 T CB 0.360 69.343 68.868 0.191 0.000 0.988 165 T HN 0.343 nan 8.240 nan 0.000 0.539 166 K N 2.082 122.558 120.400 0.127 0.000 2.494 166 K HA 0.166 4.486 4.320 0.000 0.000 0.273 166 K C -2.204 174.500 176.600 0.174 0.000 0.970 166 K CA -1.203 55.161 56.287 0.129 0.000 0.963 166 K CB 0.004 32.573 32.500 0.116 0.000 0.913 166 K HN 0.492 nan 8.250 nan 0.000 0.502 167 P HA 0.065 nan 4.420 nan 0.000 0.276 167 P C -1.067 176.415 177.300 0.303 0.000 1.235 167 P CA -0.158 63.118 63.100 0.294 0.000 0.772 167 P CB 1.291 33.169 31.700 0.296 0.000 0.871 168 S N 2.540 118.414 115.700 0.291 0.000 2.519 168 S HA 0.242 4.712 4.470 0.000 0.000 0.309 168 S C -0.251 174.392 174.600 0.073 0.000 1.100 168 S CA -0.754 57.570 58.200 0.206 0.000 1.059 168 S CB 0.764 64.031 63.200 0.111 0.000 1.008 168 S HN 0.247 nan 8.310 nan 0.000 0.478 169 K N 2.906 123.206 120.400 -0.166 0.000 2.491 169 K HA -0.005 4.315 4.320 0.000 0.000 0.279 169 K C 0.373 176.816 176.600 -0.263 0.000 1.026 169 K CA 0.472 56.407 56.287 -0.587 0.000 1.070 169 K CB 0.278 32.510 32.500 -0.447 0.000 0.887 169 K HN 0.591 nan 8.250 nan 0.000 0.481 170 Q N 0.289 119.928 119.800 -0.269 0.000 2.237 170 Q HA 0.062 4.402 4.340 0.000 0.000 0.219 170 Q C 1.190 177.118 176.000 -0.119 0.000 0.999 170 Q CA -0.288 55.431 55.803 -0.142 0.000 0.959 170 Q CB 0.902 29.566 28.738 -0.124 0.000 1.173 170 Q HN 0.715 nan 8.270 nan 0.000 0.527 171 S N -0.009 115.650 115.700 -0.069 0.000 2.555 171 S HA -0.098 4.372 4.470 0.000 0.000 0.230 171 S C 0.801 175.371 174.600 -0.050 0.000 0.978 171 S CA 0.873 59.045 58.200 -0.047 0.000 0.934 171 S CB -0.277 62.899 63.200 -0.040 0.000 0.766 171 S HN 0.721 nan 8.310 nan 0.000 0.533 172 N N 1.265 119.927 118.700 -0.064 0.000 2.235 172 N HA 0.112 4.852 4.740 0.000 0.000 0.209 172 N C -0.060 175.409 175.510 -0.068 0.000 1.122 172 N CA 0.235 53.252 53.050 -0.055 0.000 0.845 172 N CB -1.118 37.341 38.487 -0.047 0.000 1.004 172 N HN 0.620 nan 8.380 nan 0.000 0.499 173 N N -1.152 117.486 118.700 -0.103 0.000 2.965 173 N HA -0.180 4.560 4.740 0.000 0.000 0.232 173 N C -0.611 174.831 175.510 -0.114 0.000 0.913 173 N CA 0.936 53.913 53.050 -0.121 0.000 0.981 173 N CB -0.575 37.886 38.487 -0.043 0.000 1.077 173 N HN 0.411 nan 8.380 nan 0.000 0.589 174 K N -0.132 120.205 120.400 -0.104 0.000 2.627 174 K HA 0.447 4.767 4.320 0.000 0.000 0.269 174 K C -0.507 175.908 176.600 -0.309 0.000 1.029 174 K CA 0.105 56.385 56.287 -0.013 0.000 1.026 174 K CB 0.353 32.860 32.500 0.012 0.000 1.350 174 K HN -0.012 nan 8.250 nan 0.000 0.506 175 Y N -1.349 118.658 120.300 -0.488 0.000 2.576 175 Y HA 0.519 5.069 4.550 0.000 0.000 0.346 175 Y C -0.606 174.660 175.900 -1.056 0.000 1.018 175 Y CA -1.021 56.636 58.100 -0.740 0.000 1.050 175 Y CB 2.300 40.267 38.460 -0.821 0.000 1.280 175 Y HN 0.622 nan 8.280 nan 0.000 0.474 176 A N 0.971 123.590 122.820 -0.334 0.000 2.435 176 A HA 0.979 5.299 4.320 0.000 0.000 0.304 176 A C -1.447 176.258 177.584 0.201 0.000 1.064 176 A CA -0.340 51.666 52.037 -0.052 0.000 0.727 176 A CB 1.241 20.241 19.000 0.000 0.000 1.284 176 A HN 1.012 nan 8.150 nan 0.000 0.415 177 A N 0.738 123.755 122.820 0.329 0.000 2.539 177 A HA 0.885 5.205 4.320 0.000 0.000 0.296 177 A C -0.334 177.368 177.584 0.196 0.000 1.073 177 A CA -0.219 51.991 52.037 0.287 0.000 0.700 177 A CB 1.445 20.643 19.000 0.330 0.000 1.296 177 A HN 1.620 nan 8.150 nan 0.000 0.405 178 S N 0.090 115.899 115.700 0.181 0.000 2.568 178 S HA 0.829 5.299 4.470 0.000 0.000 0.293 178 S C -0.452 174.234 174.600 0.143 0.000 1.089 178 S CA -0.725 57.543 58.200 0.114 0.000 0.945 178 S CB 1.734 65.052 63.200 0.198 0.000 1.077 178 S HN 1.224 nan 8.310 nan 0.000 0.485 179 S N 1.013 116.733 115.700 0.033 0.000 2.672 179 S HA 0.606 5.076 4.470 0.000 0.000 0.291 179 S C -2.034 172.732 174.600 0.277 0.000 1.145 179 S CA -0.566 57.788 58.200 0.256 0.000 1.013 179 S CB 0.265 63.657 63.200 0.320 0.000 1.017 179 S HN 0.557 nan 8.310 nan 0.000 0.487 180 Y N 3.842 124.304 120.300 0.271 0.000 2.342 180 Y HA 0.567 5.117 4.550 0.000 0.000 0.338 180 Y C -0.171 175.693 175.900 -0.060 0.000 0.965 180 Y CA -1.027 57.157 58.100 0.139 0.000 1.159 180 Y CB 1.272 39.767 38.460 0.059 0.000 1.157 180 Y HN 0.536 nan 8.280 nan 0.000 0.486 181 L N 3.272 124.355 121.223 -0.233 0.000 2.262 181 L HA 0.540 4.880 4.340 0.000 0.000 0.288 181 L C -0.146 176.549 176.870 -0.292 0.000 1.035 181 L CA -0.042 54.489 54.840 -0.514 0.000 0.820 181 L CB 0.679 41.954 42.059 -1.306 0.000 1.204 181 L HN 0.494 nan 8.230 nan 0.000 0.424 182 S N 5.401 120.998 115.700 -0.171 0.000 2.580 182 S HA 0.768 5.238 4.470 0.000 0.000 0.274 182 S C -0.493 174.039 174.600 -0.113 0.000 1.329 182 S CA -0.241 57.887 58.200 -0.120 0.000 1.036 182 S CB 0.492 63.649 63.200 -0.072 0.000 0.919 182 S HN 0.572 nan 8.310 nan 0.000 0.515 183 L N 1.829 123.000 121.223 -0.086 0.000 2.545 183 L HA 0.348 4.688 4.340 0.000 0.000 0.258 183 L C 0.027 176.896 176.870 -0.002 0.000 0.942 183 L CA -0.959 53.867 54.840 -0.024 0.000 0.855 183 L CB 2.302 44.359 42.059 -0.003 0.000 1.374 183 L HN 0.666 nan 8.230 nan 0.000 0.411 184 T N -1.524 113.049 114.554 0.032 0.000 2.940 184 T HA 0.128 4.478 4.350 0.000 0.000 0.309 184 T C -1.738 173.012 174.700 0.083 0.000 1.056 184 T CA -1.257 60.867 62.100 0.039 0.000 1.137 184 T CB 0.518 69.409 68.868 0.038 0.000 0.976 184 T HN 0.444 nan 8.240 nan 0.000 0.547 185 P HA -0.185 nan 4.420 nan 0.000 0.221 185 P C 1.141 178.546 177.300 0.175 0.000 1.140 185 P CA 1.063 64.252 63.100 0.148 0.000 0.797 185 P CB 0.189 31.948 31.700 0.098 0.000 0.756 186 E N 0.385 120.654 120.200 0.115 0.000 2.011 186 E HA -0.120 4.230 4.350 0.000 0.000 0.191 186 E C 2.154 178.797 176.600 0.072 0.000 0.980 186 E CA 1.005 57.449 56.400 0.073 0.000 0.814 186 E CB -0.762 28.964 29.700 0.044 0.000 0.775 186 E HN 0.449 nan 8.360 nan 0.000 0.454 187 Q N 0.319 120.179 119.800 0.101 0.000 2.234 187 Q HA -0.151 4.189 4.340 0.000 0.000 0.206 187 Q C 2.041 178.195 176.000 0.258 0.000 0.980 187 Q CA 1.096 56.966 55.803 0.112 0.000 0.869 187 Q CB -0.357 28.505 28.738 0.207 0.000 0.912 187 Q HN 0.469 nan 8.270 nan 0.000 0.436 188 W N 2.023 123.381 121.300 0.097 0.000 2.358 188 W HA -0.157 4.503 4.660 0.000 0.000 0.303 188 W C 0.927 177.545 176.519 0.164 0.000 1.208 188 W CA 0.803 58.217 57.345 0.115 0.000 1.274 188 W CB 0.179 29.630 29.460 -0.016 0.000 1.138 188 W HN -0.035 nan 8.180 nan 0.000 0.515 189 K N 0.881 121.210 120.400 -0.119 0.000 2.426 189 K HA 0.012 4.332 4.320 0.000 0.000 0.193 189 K C 1.859 178.333 176.600 -0.210 0.000 1.028 189 K CA 0.957 57.076 56.287 -0.281 0.000 1.047 189 K CB -0.036 32.383 32.500 -0.135 0.000 0.821 189 K HN 0.149 nan 8.250 nan 0.000 0.513 190 S N 0.444 116.017 115.700 -0.210 0.000 2.326 190 S HA -0.060 4.410 4.470 0.000 0.000 0.211 190 S C 0.706 175.134 174.600 -0.286 0.000 1.031 190 S CA 0.509 58.526 58.200 -0.305 0.000 0.985 190 S CB -0.671 62.214 63.200 -0.524 0.000 0.961 190 S HN 0.434 nan 8.310 nan 0.000 0.436 191 H N 0.917 119.941 119.070 -0.077 0.000 2.852 191 H HA 0.250 4.806 4.556 0.000 0.000 0.362 191 H C 1.412 176.645 175.328 -0.158 0.000 1.122 191 H CA -0.116 55.838 56.048 -0.156 0.000 1.419 191 H CB 0.570 30.131 29.762 -0.334 0.000 1.401 191 H HN 0.162 nan 8.280 nan 0.000 0.609 192 R N 0.772 121.261 120.500 -0.019 0.000 2.090 192 R HA 0.002 4.342 4.340 0.000 0.000 0.228 192 R C -0.077 176.200 176.300 -0.039 0.000 1.110 192 R CA 1.268 57.337 56.100 -0.052 0.000 0.973 192 R CB 0.262 30.541 30.300 -0.037 0.000 0.869 192 R HN 0.705 nan 8.270 nan 0.000 0.440 193 S N -1.557 114.126 115.700 -0.029 0.000 2.537 193 S HA 0.445 4.915 4.470 0.000 0.000 0.271 193 S C -1.373 173.231 174.600 0.007 0.000 1.148 193 S CA -1.095 57.138 58.200 0.054 0.000 0.868 193 S CB 1.156 64.384 63.200 0.047 0.000 1.115 193 S HN 0.032 nan 8.310 nan 0.000 0.461 194 Y N 0.441 120.840 120.300 0.166 0.000 2.567 194 Y HA 0.808 5.358 4.550 0.000 0.000 0.333 194 Y C 0.529 176.540 175.900 0.183 0.000 1.106 194 Y CA -0.591 57.638 58.100 0.216 0.000 1.157 194 Y CB 2.527 41.203 38.460 0.360 0.000 1.277 194 Y HN 0.814 nan 8.280 nan 0.000 0.490 195 S N 0.597 116.502 115.700 0.341 0.000 2.603 195 S HA 0.214 4.684 4.470 0.000 0.000 0.274 195 S C -1.639 173.001 174.600 0.067 0.000 1.168 195 S CA -0.748 57.556 58.200 0.174 0.000 0.963 195 S CB 1.021 64.262 63.200 0.069 0.000 1.078 195 S HN 0.770 nan 8.310 nan 0.000 0.477 196 c N 6.825 125.330 118.600 -0.159 0.000 2.192 196 c HA 0.507 5.077 4.570 0.000 0.000 0.337 196 c C 0.294 174.150 174.090 -0.389 0.000 1.103 196 c CA -0.448 55.506 56.329 -0.625 0.000 1.581 196 c CB -1.666 40.294 42.510 -0.917 0.000 2.070 196 c HN 0.830 nan 8.230 nan 0.000 0.485 197 Q N 4.262 123.875 119.800 -0.312 0.000 2.230 197 Q HA 0.692 5.032 4.340 0.000 0.000 0.253 197 Q C -1.293 174.572 176.000 -0.226 0.000 0.919 197 Q CA -0.661 55.018 55.803 -0.207 0.000 0.908 197 Q CB 1.582 30.247 28.738 -0.121 0.000 1.245 197 Q HN 0.499 nan 8.270 nan 0.000 0.437 198 V N 2.336 122.145 119.914 -0.176 0.000 2.376 198 V HA 0.303 4.423 4.120 0.000 0.000 0.287 198 V C -0.405 175.617 176.094 -0.119 0.000 1.015 198 V CA -0.706 61.495 62.300 -0.166 0.000 0.834 198 V CB 1.496 33.217 31.823 -0.170 0.000 1.001 198 V HN 0.895 nan 8.190 nan 0.000 0.428 199 T N 4.430 118.919 114.554 -0.110 0.000 2.806 199 T HA 0.428 4.778 4.350 0.000 0.000 0.290 199 T C -0.479 174.173 174.700 -0.080 0.000 0.966 199 T CA -0.169 61.883 62.100 -0.080 0.000 1.060 199 T CB 0.480 69.301 68.868 -0.078 0.000 0.927 199 T HN 0.720 nan 8.240 nan 0.000 0.485 200 H N 2.839 121.815 119.070 -0.157 0.000 2.924 200 H HA 0.148 4.704 4.556 0.000 0.000 0.333 200 H C -0.437 174.824 175.328 -0.110 0.000 0.979 200 H CA -0.302 55.638 56.048 -0.180 0.000 1.326 200 H CB 0.768 30.407 29.762 -0.205 0.000 1.600 200 H HN 0.635 nan 8.280 nan 0.000 0.520 201 E N 3.135 123.089 120.200 -0.410 0.000 2.297 201 E HA -0.165 4.185 4.350 0.000 0.000 0.228 201 E C 0.556 177.102 176.600 -0.090 0.000 1.213 201 E CA 1.051 57.309 56.400 -0.237 0.000 0.712 201 E CB -1.821 27.782 29.700 -0.161 0.000 1.202 201 E HN 1.093 nan 8.360 nan 0.000 0.376 202 G N 1.388 110.137 108.800 -0.086 0.000 2.363 202 G HA2 -0.326 3.634 3.960 0.000 0.000 0.286 202 G HA3 -0.326 3.634 3.960 0.000 0.000 0.286 202 G C -0.121 174.767 174.900 -0.021 0.000 0.975 202 G CA 0.955 46.026 45.100 -0.048 0.000 1.309 202 G HN 0.541 nan 8.290 nan 0.000 0.491 203 N N -0.474 118.217 118.700 -0.014 0.000 3.270 203 N HA 0.314 5.054 4.740 0.000 0.000 0.227 203 N C -0.893 174.616 175.510 -0.003 0.000 1.071 203 N CA -0.277 52.775 53.050 0.004 0.000 1.073 203 N CB 0.967 39.476 38.487 0.036 0.000 1.633 203 N HN 0.164 nan 8.380 nan 0.000 0.664 204 T N 1.455 115.999 114.554 -0.017 0.000 2.863 204 T HA 0.478 4.828 4.350 0.000 0.000 0.285 204 T C -1.064 173.613 174.700 -0.038 0.000 1.009 204 T CA -0.489 61.591 62.100 -0.034 0.000 0.989 204 T CB 2.219 71.063 68.868 -0.040 0.000 1.004 204 T HN 0.205 nan 8.240 nan 0.000 0.455 205 V N 2.432 122.314 119.914 -0.053 0.000 2.569 205 V HA 0.514 4.634 4.120 0.000 0.000 0.301 205 V C -0.829 175.221 176.094 -0.075 0.000 1.044 205 V CA -0.620 61.647 62.300 -0.056 0.000 0.874 205 V CB 1.543 33.335 31.823 -0.053 0.000 1.002 205 V HN 0.954 nan 8.190 nan 0.000 0.424 206 E N 5.593 125.753 120.200 -0.066 0.000 2.195 206 E HA 0.533 4.883 4.350 0.000 0.000 0.271 206 E C -1.224 175.334 176.600 -0.069 0.000 0.923 206 E CA -0.941 55.413 56.400 -0.077 0.000 0.790 206 E CB 1.414 31.080 29.700 -0.057 0.000 1.155 206 E HN 0.424 nan 8.360 nan 0.000 0.402 207 K N 2.792 123.142 120.400 -0.083 0.000 2.358 207 K HA 0.330 4.650 4.320 0.000 0.000 0.260 207 K C -0.867 175.724 176.600 -0.015 0.000 0.956 207 K CA -0.616 55.634 56.287 -0.061 0.000 0.834 207 K CB 1.785 34.231 32.500 -0.090 0.000 1.102 207 K HN 0.510 nan 8.250 nan 0.000 0.431 208 T N 1.042 115.605 114.554 0.014 0.000 2.909 208 T HA 0.531 4.881 4.350 0.000 0.000 0.289 208 T C 0.168 174.922 174.700 0.091 0.000 1.005 208 T CA -0.758 61.382 62.100 0.067 0.000 1.084 208 T CB 1.014 69.914 68.868 0.053 0.000 0.975 208 T HN 0.382 nan 8.240 nan 0.000 0.509 209 V N -1.236 118.782 119.914 0.174 0.000 2.711 209 V HA 0.889 5.009 4.120 0.000 0.000 0.304 209 V C -0.443 175.830 176.094 0.297 0.000 1.097 209 V CA -1.418 61.009 62.300 0.212 0.000 0.906 209 V CB 1.064 33.025 31.823 0.229 0.000 1.015 209 V HN 1.155 nan 8.190 nan 0.000 0.427 210 A N 5.905 128.850 122.820 0.209 0.000 2.295 210 A HA 1.012 5.332 4.320 0.000 0.000 0.318 210 A C -1.693 175.950 177.584 0.099 0.000 1.134 210 A CA -1.512 50.599 52.037 0.124 0.000 0.827 210 A CB 0.316 19.343 19.000 0.045 0.000 1.136 210 A HN 0.893 nan 8.150 nan 0.000 0.493 211 P HA 0.000 nan 4.420 nan 0.000 0.216 211 P CA 0.000 62.901 63.100 -0.332 0.000 0.800 211 P CB 0.000 31.137 31.700 -0.938 0.000 0.726