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 1r0b_1_J DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.359 176.300 0.098 0.000 1.140 1 M CA 0.000 55.352 55.300 0.086 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 T N 0.773 115.388 114.554 0.101 0.000 3.078 2 T HA 0.587 4.918 4.350 -0.033 0.000 0.328 2 T C -1.268 173.525 174.700 0.155 0.000 0.987 2 T CA -0.248 61.913 62.100 0.102 0.000 1.049 2 T CB 1.042 69.944 68.868 0.056 0.000 1.011 2 T HN 0.439 nan 8.240 nan 0.000 0.463 3 H N 1.637 120.733 119.070 0.043 0.000 2.891 3 H HA 0.386 4.922 4.556 -0.033 0.000 0.250 3 H C -2.228 173.123 175.328 0.038 0.000 1.407 3 H CA -0.659 55.408 56.048 0.032 0.000 1.255 3 H CB 0.982 30.760 29.762 0.027 0.000 1.811 3 H HN 0.576 nan 8.280 nan 0.000 0.444 4 D N 2.041 122.604 120.400 0.272 0.000 2.966 4 D HA 0.224 4.844 4.640 -0.033 0.000 0.222 4 D C -1.345 175.068 176.300 0.188 0.000 1.292 4 D CA -0.846 53.257 54.000 0.171 0.000 0.907 4 D CB 1.467 42.312 40.800 0.076 0.000 1.621 4 D HN 0.463 nan 8.370 nan 0.000 0.557 5 N N 1.561 120.330 118.700 0.115 0.000 2.342 5 N HA 0.479 5.199 4.740 -0.033 0.000 0.293 5 N C -0.819 174.713 175.510 0.036 0.000 1.026 5 N CA -0.590 52.507 53.050 0.077 0.000 0.857 5 N CB 2.531 41.044 38.487 0.043 0.000 1.256 5 N HN 0.567 nan 8.380 nan 0.000 0.484 6 K N 0.536 120.955 120.400 0.032 0.000 2.335 6 K HA 0.148 4.449 4.320 -0.033 0.000 0.365 6 K C -1.650 174.960 176.600 0.017 0.000 1.490 6 K CA -0.426 55.871 56.287 0.016 0.000 1.129 6 K CB -0.342 32.164 32.500 0.010 0.000 1.406 6 K HN 0.293 nan 8.250 nan 0.000 0.487 7 L N 4.199 125.431 121.223 0.014 0.000 2.302 7 L HA 0.268 4.589 4.340 -0.033 0.000 0.285 7 L C 0.292 177.167 176.870 0.008 0.000 1.090 7 L CA 0.015 54.863 54.840 0.013 0.000 0.866 7 L CB 0.501 42.567 42.059 0.013 0.000 1.244 7 L HN 0.912 nan 8.230 nan 0.000 0.435 8 Q N 0.700 120.504 119.800 0.007 0.000 2.501 8 Q HA -0.138 4.183 4.340 -0.033 0.000 0.275 8 Q C -0.844 175.158 176.000 0.002 0.000 1.074 8 Q CA 0.153 55.959 55.803 0.004 0.000 0.974 8 Q CB -0.690 28.050 28.738 0.004 0.000 1.307 8 Q HN 0.490 nan 8.270 nan 0.000 0.513 9 V N 0.723 120.638 119.914 0.002 0.000 2.881 9 V HA 0.540 4.641 4.120 -0.033 0.000 0.316 9 V C 0.216 176.309 176.094 -0.001 0.000 1.070 9 V CA -0.307 61.992 62.300 -0.001 0.000 0.976 9 V CB 1.981 33.803 31.823 -0.002 0.000 1.038 9 V HN 0.302 nan 8.190 nan 0.000 0.446 10 E N 1.799 121.997 120.200 -0.005 0.000 2.312 10 E HA 0.865 5.196 4.350 -0.033 0.000 0.267 10 E C -1.057 175.538 176.600 -0.008 0.000 0.894 10 E CA -1.132 55.265 56.400 -0.005 0.000 0.773 10 E CB 2.586 32.283 29.700 -0.005 0.000 1.241 10 E HN 0.772 nan 8.360 nan 0.000 0.432 11 A N 3.157 125.974 122.820 -0.005 0.000 2.429 11 A HA 0.533 4.834 4.320 -0.033 0.000 0.289 11 A C -0.914 176.670 177.584 -0.001 0.000 1.043 11 A CA -0.726 51.308 52.037 -0.006 0.000 0.722 11 A CB 0.736 19.733 19.000 -0.006 0.000 1.243 11 A HN 0.530 nan 8.150 nan 0.000 0.415 12 I N 0.792 121.361 120.570 -0.002 0.000 3.474 12 I HA 0.635 4.785 4.170 -0.033 0.000 0.294 12 I C 0.255 176.379 176.117 0.011 0.000 1.185 12 I CA -0.744 60.557 61.300 0.001 0.000 1.003 12 I CB 1.864 39.859 38.000 -0.007 0.000 1.327 12 I HN 0.895 nan 8.210 nan 0.000 0.541 13 K N 0.549 120.958 120.400 0.015 0.000 2.482 13 K HA 0.632 4.932 4.320 -0.033 0.000 0.257 13 K C -0.286 176.338 176.600 0.039 0.000 0.969 13 K CA -0.787 55.522 56.287 0.035 0.000 0.842 13 K CB 1.973 34.498 32.500 0.042 0.000 1.359 13 K HN 0.332 nan 8.250 nan 0.000 0.441 14 R N -0.416 120.135 120.500 0.085 0.000 3.532 14 R HA -0.122 4.199 4.340 -0.033 0.000 0.284 14 R C -1.016 175.293 176.300 0.015 0.000 1.140 14 R CA 1.336 57.516 56.100 0.134 0.000 0.768 14 R CB -1.825 28.534 30.300 0.098 0.000 1.252 14 R HN 1.137 nan 8.270 nan 0.000 0.454 15 G N -1.783 107.016 108.800 -0.003 0.000 2.645 15 G HA2 0.567 4.507 3.960 -0.033 0.000 0.292 15 G HA3 0.567 4.507 3.960 -0.033 0.000 0.292 15 G C -0.892 173.967 174.900 -0.069 0.000 1.415 15 G CA -0.064 44.900 45.100 -0.226 0.000 0.785 15 G HN 0.577 nan 8.290 nan 0.000 0.483 16 T N -1.740 112.733 114.554 -0.135 0.000 2.867 16 T HA 0.704 5.034 4.350 -0.033 0.000 0.282 16 T C 0.183 174.866 174.700 -0.028 0.000 1.000 16 T CA -0.349 61.746 62.100 -0.008 0.000 1.042 16 T CB 1.354 70.231 68.868 0.015 0.000 0.973 16 T HN 1.535 nan 8.240 nan 0.000 0.465 17 V N 0.181 120.090 119.914 -0.007 0.000 2.919 17 V HA 0.786 4.886 4.120 -0.033 0.000 0.316 17 V C -0.611 175.470 176.094 -0.022 0.000 1.077 17 V CA -1.364 60.923 62.300 -0.021 0.000 0.977 17 V CB 1.410 33.218 31.823 -0.025 0.000 1.039 17 V HN 0.985 nan 8.190 nan 0.000 0.441 18 I N 2.296 122.849 120.570 -0.028 0.000 2.493 18 I HA 0.369 4.519 4.170 -0.033 0.000 0.279 18 I C 0.491 176.579 176.117 -0.047 0.000 1.045 18 I CA -0.267 61.018 61.300 -0.025 0.000 1.106 18 I CB 1.479 39.476 38.000 -0.005 0.000 1.216 18 I HN 0.771 nan 8.210 nan 0.000 0.459 19 D N 3.398 123.736 120.400 -0.104 0.000 2.119 19 D HA -0.027 4.593 4.640 -0.033 0.000 0.231 19 D C 0.507 176.702 176.300 -0.175 0.000 0.999 19 D CA 0.979 54.853 54.000 -0.210 0.000 0.915 19 D CB 0.304 40.849 40.800 -0.425 0.000 1.017 19 D HN 0.400 nan 8.370 nan 0.000 0.437 20 H N 0.767 119.853 119.070 0.026 0.000 3.253 20 H HA 0.196 4.732 4.556 -0.033 0.000 0.250 20 H C -0.124 175.229 175.328 0.041 0.000 1.051 20 H CA 0.511 56.577 56.048 0.030 0.000 1.458 20 H CB -0.529 29.249 29.762 0.027 0.000 1.549 20 H HN 0.159 nan 8.280 nan 0.000 0.506 21 I N 5.860 126.521 120.570 0.152 0.000 2.499 21 I HA 0.222 4.372 4.170 -0.033 0.000 0.288 21 I C -2.272 173.907 176.117 0.103 0.000 1.048 21 I CA -2.048 59.322 61.300 0.116 0.000 1.062 21 I CB 2.617 40.671 38.000 0.089 0.000 1.238 21 I HN 0.218 nan 8.210 nan 0.000 0.426 22 P HA 0.056 nan 4.420 nan 0.000 0.291 22 P C -0.499 176.845 177.300 0.075 0.000 1.287 22 P CA -0.328 62.820 63.100 0.081 0.000 0.767 22 P CB 0.451 32.202 31.700 0.085 0.000 1.290 23 A N 0.463 123.321 122.820 0.063 0.000 2.454 23 A HA 0.118 4.419 4.320 -0.033 0.000 0.260 23 A C 0.497 178.119 177.584 0.064 0.000 1.106 23 A CA 0.047 52.117 52.037 0.054 0.000 0.780 23 A CB -0.697 18.328 19.000 0.040 0.000 1.044 23 A HN 0.599 nan 8.150 nan 0.000 0.498 24 Q N 0.461 120.298 119.800 0.063 0.000 2.393 24 Q HA -0.227 4.093 4.340 -0.033 0.000 0.235 24 Q C 0.688 176.753 176.000 0.108 0.000 0.823 24 Q CA 1.841 57.693 55.803 0.081 0.000 1.284 24 Q CB -1.946 26.832 28.738 0.066 0.000 1.669 24 Q HN 0.880 nan 8.270 nan 0.000 0.597 25 I N -0.952 119.678 120.570 0.101 0.000 3.728 25 I HA 0.007 4.157 4.170 -0.033 0.000 0.307 25 I C 2.001 178.162 176.117 0.073 0.000 1.276 25 I CA 0.846 62.203 61.300 0.094 0.000 1.285 25 I CB 0.020 38.107 38.000 0.144 0.000 1.038 25 I HN 0.260 nan 8.210 nan 0.000 0.445 26 G N 0.566 109.426 108.800 0.101 0.000 2.511 26 G HA2 -0.244 3.696 3.960 -0.033 0.000 0.217 26 G HA3 -0.244 3.696 3.960 -0.033 0.000 0.217 26 G C 1.392 176.373 174.900 0.136 0.000 1.133 26 G CA 0.166 45.325 45.100 0.099 0.000 0.792 26 G HN 0.297 nan 8.290 nan 0.000 0.539 27 F N 1.062 120.999 119.950 -0.022 0.000 2.387 27 F HA 0.328 4.835 4.527 -0.033 0.000 0.294 27 F C 2.422 178.182 175.800 -0.067 0.000 1.093 27 F CA 0.548 58.528 58.000 -0.034 0.000 1.420 27 F CB 0.121 39.105 39.000 -0.028 0.000 1.086 27 F HN -0.023 nan 8.300 nan 0.000 0.531 28 K N 0.153 120.509 120.400 -0.073 0.000 2.209 28 K HA -0.110 4.190 4.320 -0.033 0.000 0.204 28 K C 1.956 178.344 176.600 -0.353 0.000 1.048 28 K CA 1.411 57.552 56.287 -0.244 0.000 0.940 28 K CB -0.188 32.192 32.500 -0.201 0.000 0.729 28 K HN 0.344 nan 8.250 nan 0.000 0.451 29 L N 0.348 121.440 121.223 -0.219 0.000 2.162 29 L HA -0.068 4.252 4.340 -0.033 0.000 0.205 29 L C 2.083 178.919 176.870 -0.058 0.000 1.086 29 L CA 0.595 55.372 54.840 -0.105 0.000 0.778 29 L CB -0.273 41.804 42.059 0.030 0.000 0.928 29 L HN 0.118 nan 8.230 nan 0.000 0.446 30 L N -0.385 120.767 121.223 -0.118 0.000 2.265 30 L HA -0.145 4.175 4.340 -0.033 0.000 0.215 30 L C 2.490 179.245 176.870 -0.191 0.000 1.117 30 L CA 1.233 56.006 54.840 -0.111 0.000 0.782 30 L CB -0.388 41.616 42.059 -0.092 0.000 0.914 30 L HN 0.362 nan 8.230 nan 0.000 0.441 31 S N -1.129 114.372 115.700 -0.332 0.000 2.506 31 S HA -0.013 4.437 4.470 -0.033 0.000 0.230 31 S C 1.691 176.117 174.600 -0.290 0.000 1.066 31 S CA -0.199 57.803 58.200 -0.330 0.000 0.940 31 S CB -0.463 62.450 63.200 -0.479 0.000 0.818 31 S HN 0.161 nan 8.310 nan 0.000 0.518 32 L N 0.757 121.740 121.223 -0.399 0.000 2.265 32 L HA 0.286 4.606 4.340 -0.033 0.000 0.215 32 L C 0.400 176.884 176.870 -0.644 0.000 1.117 32 L CA 1.449 55.955 54.840 -0.556 0.000 0.782 32 L CB -0.816 40.762 42.059 -0.801 0.000 0.914 32 L HN 0.306 nan 8.230 nan 0.000 0.441 33 F N -0.149 119.728 119.950 -0.120 0.000 2.791 33 F HA 0.300 4.810 4.527 -0.030 0.000 0.308 33 F C 0.782 176.542 175.800 -0.067 0.000 1.138 33 F CA -1.051 56.905 58.000 -0.074 0.000 1.294 33 F CB -0.519 38.443 39.000 -0.064 0.000 0.975 33 F HN -0.129 nan 8.300 nan 0.000 0.512 34 K N 1.025 121.439 120.400 0.024 0.000 3.491 34 K HA -0.231 4.069 4.320 -0.033 0.000 0.271 34 K C 0.825 177.440 176.600 0.025 0.000 0.852 34 K CA 0.178 56.467 56.287 0.003 0.000 0.651 34 K CB -1.416 31.089 32.500 0.008 0.000 1.568 34 K HN 0.482 nan 8.250 nan 0.000 0.452 35 L N -0.152 121.086 121.223 0.026 0.000 2.622 35 L HA -0.086 4.234 4.340 -0.033 0.000 0.233 35 L C 1.651 178.520 176.870 -0.002 0.000 1.156 35 L CA 1.101 55.952 54.840 0.019 0.000 0.866 35 L CB -0.129 41.944 42.059 0.023 0.000 0.980 35 L HN 0.341 nan 8.230 nan 0.000 0.448 36 T N -3.009 111.541 114.554 -0.008 0.000 3.023 36 T HA 0.053 4.383 4.350 -0.033 0.000 0.253 36 T C 1.519 176.215 174.700 -0.006 0.000 1.038 36 T CA -0.193 61.903 62.100 -0.007 0.000 0.962 36 T CB 0.236 69.102 68.868 -0.005 0.000 1.018 36 T HN 0.146 nan 8.240 nan 0.000 0.521 37 E N 2.561 122.758 120.200 -0.006 0.000 2.085 37 E HA -0.078 4.252 4.350 -0.033 0.000 0.194 37 E C 1.448 178.045 176.600 -0.005 0.000 0.994 37 E CA 1.140 57.538 56.400 -0.004 0.000 0.801 37 E CB -0.865 28.835 29.700 0.000 0.000 0.743 37 E HN 0.645 nan 8.360 nan 0.000 0.453 38 T N 1.213 115.762 114.554 -0.008 0.000 2.817 38 T HA 0.076 4.407 4.350 -0.033 0.000 0.295 38 T C 0.044 174.735 174.700 -0.015 0.000 0.958 38 T CA -0.551 61.541 62.100 -0.013 0.000 1.157 38 T CB 0.523 69.378 68.868 -0.022 0.000 0.898 38 T HN -0.252 nan 8.240 nan 0.000 0.536 39 D N 2.643 123.035 120.400 -0.012 0.000 2.841 39 D HA 0.147 4.767 4.640 -0.033 0.000 0.244 39 D C 0.574 176.864 176.300 -0.016 0.000 1.228 39 D CA 0.201 54.194 54.000 -0.012 0.000 0.872 39 D CB 0.013 40.808 40.800 -0.007 0.000 1.082 39 D HN 0.602 nan 8.370 nan 0.000 0.457 40 Q N 0.366 120.151 119.800 -0.024 0.000 2.171 40 Q HA 0.302 4.622 4.340 -0.033 0.000 0.217 40 Q C -0.117 175.866 176.000 -0.029 0.000 0.995 40 Q CA -0.674 55.109 55.803 -0.033 0.000 0.979 40 Q CB 0.959 29.665 28.738 -0.053 0.000 1.152 40 Q HN 0.046 nan 8.270 nan 0.000 0.525 41 R N 1.397 121.878 120.500 -0.031 0.000 2.196 41 R HA 0.336 4.656 4.340 -0.033 0.000 0.340 41 R C -0.932 175.351 176.300 -0.029 0.000 1.043 41 R CA -0.335 55.750 56.100 -0.024 0.000 0.883 41 R CB 0.006 30.294 30.300 -0.020 0.000 1.078 41 R HN 0.486 nan 8.270 nan 0.000 0.462 42 I N 2.387 122.944 120.570 -0.021 0.000 2.797 42 I HA 0.321 4.472 4.170 -0.033 0.000 0.310 42 I C 0.066 176.176 176.117 -0.011 0.000 0.990 42 I CA 0.007 61.296 61.300 -0.019 0.000 1.228 42 I CB 2.209 40.203 38.000 -0.011 0.000 1.406 42 I HN 0.571 nan 8.210 nan 0.000 0.534 43 T N 5.272 119.820 114.554 -0.010 0.000 2.991 43 T HA 0.676 5.007 4.350 -0.033 0.000 0.303 43 T C -0.654 174.047 174.700 0.001 0.000 1.015 43 T CA -0.324 61.773 62.100 -0.005 0.000 1.007 43 T CB 0.881 69.743 68.868 -0.010 0.000 1.034 43 T HN 0.237 nan 8.240 nan 0.000 0.446 44 I N 1.793 122.368 120.570 0.009 0.000 2.569 44 I HA 0.675 4.825 4.170 -0.033 0.000 0.290 44 I C 0.234 176.360 176.117 0.015 0.000 1.088 44 I CA -0.869 60.442 61.300 0.018 0.000 1.047 44 I CB 2.406 40.428 38.000 0.037 0.000 1.237 44 I HN 0.776 nan 8.210 nan 0.000 0.421 45 G N 6.462 115.271 108.800 0.015 0.000 2.495 45 G HA2 0.819 4.759 3.960 -0.033 0.000 0.318 45 G HA3 0.819 4.759 3.960 -0.033 0.000 0.318 45 G C -1.186 173.724 174.900 0.018 0.000 1.257 45 G CA -0.472 44.635 45.100 0.011 0.000 0.962 45 G HN 0.408 nan 8.290 nan 0.000 0.483 46 L N 1.152 122.382 121.223 0.011 0.000 2.354 46 L HA 0.459 4.779 4.340 -0.033 0.000 0.264 46 L C -0.010 176.865 176.870 0.008 0.000 1.008 46 L CA -1.243 53.605 54.840 0.012 0.000 0.819 46 L CB 2.064 44.122 42.059 -0.002 0.000 1.339 46 L HN 0.540 nan 8.230 nan 0.000 0.420 47 N N 0.926 119.634 118.700 0.014 0.000 2.710 47 N HA -0.182 4.538 4.740 -0.033 0.000 0.249 47 N C -0.390 175.129 175.510 0.015 0.000 1.059 47 N CA 0.757 53.815 53.050 0.013 0.000 0.720 47 N CB -1.238 37.250 38.487 0.001 0.000 0.983 47 N HN 0.489 nan 8.380 nan 0.000 0.544 48 L N 0.176 121.411 121.223 0.021 0.000 2.472 48 L HA 0.196 4.517 4.340 -0.033 0.000 0.260 48 L C -1.388 175.498 176.870 0.026 0.000 1.209 48 L CA -1.350 53.503 54.840 0.021 0.000 0.817 48 L CB -0.061 42.010 42.059 0.021 0.000 1.106 48 L HN -0.178 nan 8.230 nan 0.000 0.479 49 P HA 0.023 nan 4.420 nan 0.000 0.260 49 P C -0.617 176.706 177.300 0.038 0.000 1.185 49 P CA 0.620 63.735 63.100 0.025 0.000 0.763 49 P CB 0.903 32.615 31.700 0.021 0.000 0.776 50 S N 1.890 117.610 115.700 0.034 0.000 3.629 50 S HA 0.674 5.124 4.470 -0.033 0.000 0.319 50 S C -0.055 174.557 174.600 0.020 0.000 1.149 50 S CA -0.246 57.977 58.200 0.038 0.000 1.099 50 S CB 0.167 63.395 63.200 0.045 0.000 1.433 50 S HN 0.428 nan 8.310 nan 0.000 0.736 51 G N 0.893 109.699 108.800 0.010 0.000 2.414 51 G HA2 0.183 4.123 3.960 -0.033 0.000 0.236 51 G HA3 0.183 4.123 3.960 -0.033 0.000 0.236 51 G C 0.015 174.920 174.900 0.007 0.000 1.293 51 G CA 0.020 45.123 45.100 0.004 0.000 0.869 51 G HN 0.717 nan 8.290 nan 0.000 0.556 52 E N 1.274 121.478 120.200 0.005 0.000 2.495 52 E HA -0.120 4.210 4.350 -0.033 0.000 0.204 52 E C 1.746 178.349 176.600 0.005 0.000 1.163 52 E CA 0.469 56.872 56.400 0.006 0.000 0.922 52 E CB -0.152 29.550 29.700 0.004 0.000 0.918 52 E HN 0.733 nan 8.360 nan 0.000 0.537 53 M N -2.670 116.934 119.600 0.006 0.000 3.192 53 M HA 0.282 4.742 4.480 -0.033 0.000 0.213 53 M C 1.334 177.640 176.300 0.009 0.000 1.723 53 M CA 0.153 55.457 55.300 0.006 0.000 1.408 53 M CB -0.318 32.285 32.600 0.005 0.000 1.067 53 M HN -0.112 nan 8.290 nan 0.000 0.595 54 G N 1.236 110.042 108.800 0.011 0.000 2.543 54 G HA2 0.680 4.621 3.960 -0.033 0.000 0.290 54 G HA3 0.680 4.621 3.960 -0.033 0.000 0.290 54 G C -0.612 174.301 174.900 0.022 0.000 1.310 54 G CA -0.821 44.289 45.100 0.017 0.000 1.025 54 G HN 0.431 nan 8.290 nan 0.000 0.502 55 R N -1.325 119.192 120.500 0.029 0.000 2.885 55 R HA 0.573 4.893 4.340 -0.033 0.000 0.260 55 R C -0.933 175.398 176.300 0.052 0.000 1.107 55 R CA -0.957 55.164 56.100 0.036 0.000 0.978 55 R CB 2.181 32.497 30.300 0.027 0.000 1.227 55 R HN 0.691 nan 8.270 nan 0.000 0.473 56 K N 0.296 120.730 120.400 0.058 0.000 2.502 56 K HA 0.482 4.782 4.320 -0.033 0.000 0.257 56 K C -1.690 174.943 176.600 0.055 0.000 0.938 56 K CA -0.955 55.377 56.287 0.074 0.000 0.819 56 K CB 2.127 34.698 32.500 0.117 0.000 1.333 56 K HN 0.291 nan 8.250 nan 0.000 0.434 57 D N 1.844 122.278 120.400 0.057 0.000 2.163 57 D HA 0.448 5.068 4.640 -0.033 0.000 0.248 57 D C -0.728 175.592 176.300 0.032 0.000 1.035 57 D CA -0.384 53.644 54.000 0.046 0.000 0.872 57 D CB 1.327 42.163 40.800 0.061 0.000 1.183 57 D HN 0.361 nan 8.370 nan 0.000 0.445 58 L N 1.913 123.148 121.223 0.020 0.000 2.365 58 L HA 0.572 4.893 4.340 -0.033 0.000 0.273 58 L C -0.509 176.367 176.870 0.009 0.000 1.000 58 L CA -0.835 54.007 54.840 0.002 0.000 0.819 58 L CB 1.793 43.845 42.059 -0.013 0.000 1.284 58 L HN 0.285 nan 8.230 nan 0.000 0.418 59 I N 2.687 123.259 120.570 0.002 0.000 2.668 59 I HA 0.202 4.353 4.170 -0.033 0.000 0.276 59 I C -0.096 176.013 176.117 -0.013 0.000 1.139 59 I CA -0.434 60.868 61.300 0.003 0.000 1.133 59 I CB 0.936 38.942 38.000 0.010 0.000 1.327 59 I HN 0.527 nan 8.210 nan 0.000 0.520 60 K N 6.173 126.563 120.400 -0.017 0.000 2.083 60 K HA 0.345 4.645 4.320 -0.033 0.000 0.246 60 K C -0.041 176.537 176.600 -0.037 0.000 1.160 60 K CA -0.051 56.220 56.287 -0.027 0.000 1.060 60 K CB 0.134 32.620 32.500 -0.023 0.000 1.417 60 K HN 0.558 nan 8.250 nan 0.000 0.329 61 I N 2.479 123.018 120.570 -0.050 0.000 2.406 61 I HA -0.020 4.131 4.170 -0.033 0.000 0.293 61 I C 0.948 177.002 176.117 -0.106 0.000 1.101 61 I CA 0.027 61.284 61.300 -0.071 0.000 1.334 61 I CB -0.027 37.924 38.000 -0.081 0.000 1.421 61 I HN 0.455 nan 8.210 nan 0.000 0.513 62 E N 7.842 127.989 120.200 -0.090 0.000 2.344 62 E HA -0.037 4.293 4.350 -0.033 0.000 0.270 62 E C 0.364 176.871 176.600 -0.155 0.000 1.021 62 E CA -0.123 56.215 56.400 -0.103 0.000 0.887 62 E CB 0.464 30.127 29.700 -0.061 0.000 0.997 62 E HN 0.638 nan 8.360 nan 0.000 0.429 63 N N 2.351 120.916 118.700 -0.224 0.000 2.815 63 N HA -0.140 4.580 4.740 -0.033 0.000 0.249 63 N C -1.477 173.754 175.510 -0.466 0.000 1.114 63 N CA 1.372 54.246 53.050 -0.294 0.000 0.717 63 N CB -1.245 37.158 38.487 -0.141 0.000 1.074 63 N HN 0.714 nan 8.380 nan 0.000 0.555 64 T N -2.389 111.757 114.554 -0.680 0.000 2.916 64 T HA 0.774 5.105 4.350 -0.033 0.000 0.305 64 T C -0.735 173.443 174.700 -0.870 0.000 1.119 64 T CA -0.677 61.054 62.100 -0.615 0.000 1.008 64 T CB 1.720 70.425 68.868 -0.273 0.000 1.129 64 T HN 0.043 nan 8.240 nan 0.000 0.480 65 F N 1.004 120.946 119.950 -0.015 0.000 2.561 65 F HA 0.648 5.156 4.527 -0.033 0.000 0.313 65 F C -0.534 175.250 175.800 -0.026 0.000 1.126 65 F CA -1.366 56.623 58.000 -0.018 0.000 0.918 65 F CB 1.919 40.912 39.000 -0.012 0.000 1.199 65 F HN 0.501 nan 8.300 nan 0.000 0.444 66 L N 1.898 123.202 121.223 0.135 0.000 2.317 66 L HA 0.592 4.912 4.340 -0.033 0.000 0.281 66 L C 0.249 177.146 176.870 0.045 0.000 1.024 66 L CA -0.799 54.068 54.840 0.045 0.000 0.810 66 L CB 1.818 43.865 42.059 -0.020 0.000 1.240 66 L HN 0.618 nan 8.230 nan 0.000 0.427 67 S N 0.706 116.419 115.700 0.022 0.000 2.632 67 S HA 0.120 4.571 4.470 -0.033 0.000 0.271 67 S C 1.115 175.715 174.600 -0.001 0.000 1.260 67 S CA -0.562 57.646 58.200 0.014 0.000 1.010 67 S CB 0.865 64.072 63.200 0.012 0.000 0.965 67 S HN 0.684 nan 8.310 nan 0.000 0.534 68 E N 2.637 122.838 120.200 0.001 0.000 2.196 68 E HA -0.268 4.062 4.350 -0.033 0.000 0.222 68 E C 1.434 178.031 176.600 -0.005 0.000 1.072 68 E CA 2.158 58.558 56.400 -0.000 0.000 0.902 68 E CB -0.817 28.883 29.700 0.001 0.000 0.780 68 E HN 0.720 nan 8.360 nan 0.000 0.467 69 D N 0.960 121.358 120.400 -0.004 0.000 2.108 69 D HA -0.197 4.423 4.640 -0.033 0.000 0.190 69 D C 2.141 178.426 176.300 -0.024 0.000 0.995 69 D CA 1.591 55.588 54.000 -0.004 0.000 0.834 69 D CB -0.386 40.415 40.800 0.002 0.000 0.967 69 D HN 0.392 nan 8.370 nan 0.000 0.446 70 Q N 0.530 120.300 119.800 -0.050 0.000 2.077 70 Q HA -0.148 4.173 4.340 -0.033 0.000 0.206 70 Q C 2.587 178.498 176.000 -0.149 0.000 0.989 70 Q CA 1.215 56.943 55.803 -0.125 0.000 0.853 70 Q CB -0.330 28.327 28.738 -0.135 0.000 0.907 70 Q HN 0.172 nan 8.270 nan 0.000 0.418 71 V N 1.882 121.746 119.914 -0.084 0.000 2.324 71 V HA -0.292 3.808 4.120 -0.033 0.000 0.250 71 V C 1.605 177.684 176.094 -0.025 0.000 1.060 71 V CA 2.161 64.427 62.300 -0.057 0.000 1.042 71 V CB -0.723 31.089 31.823 -0.019 0.000 0.650 71 V HN 0.321 nan 8.190 nan 0.000 0.450 72 D N -0.377 120.018 120.400 -0.009 0.000 2.116 72 D HA -0.188 4.433 4.640 -0.033 0.000 0.193 72 D C 2.286 178.618 176.300 0.052 0.000 0.998 72 D CA 1.123 55.135 54.000 0.020 0.000 0.836 72 D CB -0.381 40.431 40.800 0.020 0.000 0.951 72 D HN 0.357 nan 8.370 nan 0.000 0.449 73 Q N -0.215 119.613 119.800 0.047 0.000 2.368 73 Q HA -0.073 4.247 4.340 -0.033 0.000 0.210 73 Q C 2.337 178.521 176.000 0.307 0.000 0.982 73 Q CA 0.496 56.399 55.803 0.168 0.000 0.884 73 Q CB -0.245 28.574 28.738 0.135 0.000 0.933 73 Q HN 0.444 nan 8.270 nan 0.000 0.460 74 L N -0.794 120.532 121.223 0.171 0.000 2.209 74 L HA 0.040 4.360 4.340 -0.033 0.000 0.207 74 L C 2.227 179.267 176.870 0.283 0.000 1.094 74 L CA 0.612 55.625 54.840 0.289 0.000 0.790 74 L CB -0.603 41.526 42.059 0.117 0.000 0.932 74 L HN 0.024 nan 8.230 nan 0.000 0.447 75 A N 0.560 123.466 122.820 0.143 0.000 2.148 75 A HA -0.159 4.141 4.320 -0.033 0.000 0.222 75 A C 2.021 179.612 177.584 0.012 0.000 1.161 75 A CA 1.282 53.364 52.037 0.074 0.000 0.662 75 A CB -0.745 18.276 19.000 0.036 0.000 0.799 75 A HN 0.452 nan 8.150 nan 0.000 0.466 76 L N -2.462 118.731 121.223 -0.051 0.000 2.627 76 L HA 0.061 4.381 4.340 -0.033 0.000 0.233 76 L C 1.107 177.573 176.870 -0.674 0.000 1.144 76 L CA 0.494 55.114 54.840 -0.367 0.000 0.892 76 L CB -0.444 41.317 42.059 -0.497 0.000 1.039 76 L HN 0.577 nan 8.230 nan 0.000 0.442 77 Y N -0.812 119.555 120.300 0.111 0.000 2.589 77 Y HA 0.395 4.925 4.550 -0.034 0.000 0.274 77 Y C 0.900 176.852 175.900 0.088 0.000 1.177 77 Y CA -0.318 57.843 58.100 0.102 0.000 1.123 77 Y CB 0.514 39.036 38.460 0.104 0.000 1.330 77 Y HN -0.063 nan 8.280 nan 0.000 0.518 78 A N 0.860 123.825 122.820 0.242 0.000 2.702 78 A HA 0.569 4.869 4.320 -0.033 0.000 0.305 78 A C -2.528 175.126 177.584 0.116 0.000 1.213 78 A CA -1.183 50.951 52.037 0.161 0.000 0.745 78 A CB 0.480 19.575 19.000 0.159 0.000 1.161 78 A HN 0.012 nan 8.150 nan 0.000 0.445 79 P HA -0.136 nan 4.420 nan 0.000 0.233 79 P C 1.299 178.634 177.300 0.058 0.000 1.167 79 P CA 1.110 64.243 63.100 0.055 0.000 0.770 79 P CB 0.391 32.111 31.700 0.034 0.000 0.837 80 Q N -1.543 118.303 119.800 0.077 0.000 2.431 80 Q HA 0.243 4.564 4.340 -0.033 0.000 0.244 80 Q C 0.941 177.019 176.000 0.130 0.000 0.880 80 Q CA -0.033 55.825 55.803 0.090 0.000 0.954 80 Q CB -0.591 28.192 28.738 0.075 0.000 1.105 80 Q HN -0.086 nan 8.270 nan 0.000 0.558 81 A N 3.308 126.208 122.820 0.133 0.000 2.415 81 A HA -0.044 4.257 4.320 -0.033 0.000 0.298 81 A C 0.545 178.169 177.584 0.067 0.000 1.070 81 A CA 1.037 53.138 52.037 0.106 0.000 1.116 81 A CB -1.231 17.821 19.000 0.087 0.000 0.849 81 A HN 0.450 nan 8.150 nan 0.000 0.478 82 T N 0.693 115.283 114.554 0.059 0.000 2.754 82 T HA 0.337 4.667 4.350 -0.033 0.000 0.282 82 T C 0.078 174.777 174.700 -0.002 0.000 0.923 82 T CA -0.505 61.615 62.100 0.034 0.000 1.164 82 T CB 0.172 69.064 68.868 0.041 0.000 0.873 82 T HN 0.552 nan 8.240 nan 0.000 0.537 83 V N 5.402 125.323 119.914 0.013 0.000 2.302 83 V HA 0.088 4.188 4.120 -0.033 0.000 0.244 83 V C 0.874 176.979 176.094 0.018 0.000 1.160 83 V CA -0.484 61.822 62.300 0.010 0.000 1.127 83 V CB -1.337 30.495 31.823 0.015 0.000 1.253 83 V HN 0.859 nan 8.190 nan 0.000 0.496 84 N N 3.800 122.505 118.700 0.009 0.000 2.470 84 N HA 0.209 4.929 4.740 -0.033 0.000 0.268 84 N C 0.478 176.019 175.510 0.052 0.000 1.136 84 N CA -0.489 52.573 53.050 0.020 0.000 0.961 84 N CB 0.957 39.444 38.487 0.001 0.000 1.067 84 N HN 0.499 nan 8.380 nan 0.000 0.468 85 R N 4.779 125.325 120.500 0.075 0.000 3.701 85 R HA 0.188 4.509 4.340 -0.033 0.000 0.210 85 R C -0.176 176.213 176.300 0.149 0.000 1.598 85 R CA -0.333 55.856 56.100 0.149 0.000 1.427 85 R CB -0.414 29.953 30.300 0.113 0.000 1.339 85 R HN 0.569 nan 8.270 nan 0.000 0.720 86 I N 2.195 122.842 120.570 0.129 0.000 2.813 86 I HA -0.059 4.092 4.170 -0.033 0.000 0.287 86 I C 0.790 176.998 176.117 0.151 0.000 1.196 86 I CA 0.975 62.336 61.300 0.102 0.000 1.421 86 I CB 0.461 38.491 38.000 0.051 0.000 1.365 86 I HN 0.679 nan 8.210 nan 0.000 0.591 87 D N 2.746 123.213 120.400 0.111 0.000 3.344 87 D HA 0.130 4.750 4.640 -0.033 0.000 0.308 87 D C 0.482 176.838 176.300 0.093 0.000 1.356 87 D CA -0.498 53.574 54.000 0.120 0.000 0.998 87 D CB 0.749 41.617 40.800 0.114 0.000 1.370 87 D HN 0.350 nan 8.370 nan 0.000 0.610 88 N N -0.253 118.508 118.700 0.101 0.000 2.084 88 N HA -0.185 4.535 4.740 -0.033 0.000 0.190 88 N C 0.899 176.498 175.510 0.148 0.000 1.030 88 N CA 1.154 54.269 53.050 0.107 0.000 0.849 88 N CB -0.174 38.375 38.487 0.103 0.000 1.012 88 N HN 0.359 nan 8.380 nan 0.000 0.423 89 Y N 2.411 122.725 120.300 0.022 0.000 2.811 89 Y HA 0.090 4.620 4.550 -0.033 0.000 0.330 89 Y C -0.455 175.456 175.900 0.019 0.000 1.081 89 Y CA -0.725 57.387 58.100 0.019 0.000 1.408 89 Y CB -1.000 37.469 38.460 0.015 0.000 1.235 89 Y HN 0.139 nan 8.280 nan 0.000 0.529 90 E N -0.303 119.880 120.200 -0.029 0.000 2.359 90 E HA -0.199 4.131 4.350 -0.033 0.000 0.157 90 E C -1.017 175.567 176.600 -0.027 0.000 1.718 90 E CA 0.120 56.486 56.400 -0.058 0.000 0.620 90 E CB -1.835 27.785 29.700 -0.132 0.000 1.057 90 E HN 0.142 nan 8.360 nan 0.000 0.322 91 V N 2.335 122.274 119.914 0.042 0.000 2.775 91 V HA 0.116 4.217 4.120 -0.033 0.000 0.299 91 V C 0.970 177.081 176.094 0.028 0.000 1.062 91 V CA -0.335 61.999 62.300 0.057 0.000 1.063 91 V CB 1.731 33.592 31.823 0.062 0.000 0.994 91 V HN 0.498 nan 8.190 nan 0.000 0.483 92 V N 3.378 123.308 119.914 0.026 0.000 2.622 92 V HA 0.292 4.392 4.120 -0.033 0.000 0.296 92 V C 1.202 177.309 176.094 0.020 0.000 1.174 92 V CA 0.041 62.351 62.300 0.017 0.000 1.391 92 V CB 0.425 32.255 31.823 0.012 0.000 1.553 92 V HN 1.021 nan 8.190 nan 0.000 0.581 93 G N 1.416 110.228 108.800 0.020 0.000 3.197 93 G HA2 0.043 3.984 3.960 -0.033 0.000 0.257 93 G HA3 0.043 3.984 3.960 -0.033 0.000 0.257 93 G C 0.444 175.354 174.900 0.017 0.000 0.835 93 G CA -0.348 44.761 45.100 0.015 0.000 2.001 93 G HN 0.581 nan 8.290 nan 0.000 0.625 94 K N 0.599 121.010 120.400 0.018 0.000 2.441 94 K HA 0.009 4.309 4.320 -0.033 0.000 0.273 94 K C -0.070 176.542 176.600 0.020 0.000 1.090 94 K CA 0.317 56.617 56.287 0.021 0.000 1.158 94 K CB 0.106 32.621 32.500 0.025 0.000 0.847 94 K HN 0.151 nan 8.250 nan 0.000 0.483 95 S N 5.647 121.360 115.700 0.022 0.000 2.399 95 S HA 0.253 4.703 4.470 -0.033 0.000 0.215 95 S C -0.595 174.019 174.600 0.023 0.000 1.456 95 S CA -0.878 57.334 58.200 0.020 0.000 1.199 95 S CB 0.199 63.410 63.200 0.018 0.000 1.063 95 S HN 0.605 nan 8.310 nan 0.000 0.476 96 R N 2.575 123.091 120.500 0.027 0.000 2.582 96 R HA 0.336 4.657 4.340 -0.033 0.000 0.271 96 R C -2.367 173.950 176.300 0.028 0.000 1.078 96 R CA -1.542 54.578 56.100 0.033 0.000 1.127 96 R CB 0.061 30.384 30.300 0.038 0.000 1.038 96 R HN 0.391 nan 8.270 nan 0.000 0.500 97 P HA -0.015 nan 4.420 nan 0.000 0.270 97 P C -0.909 176.404 177.300 0.022 0.000 1.227 97 P CA 0.190 63.308 63.100 0.030 0.000 0.788 97 P CB 0.642 32.368 31.700 0.044 0.000 0.926 98 S N 1.012 116.722 115.700 0.018 0.000 2.689 98 S HA 0.297 4.748 4.470 -0.033 0.000 0.274 98 S C -0.671 173.934 174.600 0.010 0.000 1.176 98 S CA -0.684 57.522 58.200 0.011 0.000 1.014 98 S CB -0.014 63.191 63.200 0.009 0.000 1.071 98 S HN 0.269 nan 8.310 nan 0.000 0.478 99 L N 5.418 126.642 121.223 0.002 0.000 2.693 99 L HA 0.062 4.382 4.340 -0.033 0.000 0.292 99 L C -1.802 175.072 176.870 0.006 0.000 1.243 99 L CA -0.581 54.257 54.840 -0.003 0.000 0.903 99 L CB -0.167 41.879 42.059 -0.021 0.000 1.160 99 L HN 0.491 nan 8.230 nan 0.000 0.496 100 P HA 0.137 nan 4.420 nan 0.000 0.276 100 P C 0.181 177.494 177.300 0.022 0.000 1.261 100 P CA -0.510 62.605 63.100 0.026 0.000 0.800 100 P CB 0.732 32.461 31.700 0.048 0.000 1.066 101 E N -0.189 120.025 120.200 0.023 0.000 2.076 101 E HA -0.081 4.249 4.350 -0.033 0.000 0.190 101 E C 0.658 177.277 176.600 0.032 0.000 0.979 101 E CA 0.953 57.364 56.400 0.018 0.000 0.807 101 E CB 0.139 29.846 29.700 0.012 0.000 0.761 101 E HN 0.448 nan 8.360 nan 0.000 0.454 102 R N -0.037 120.493 120.500 0.049 0.000 2.734 102 R HA 0.569 4.889 4.340 -0.033 0.000 0.271 102 R C -1.142 175.225 176.300 0.113 0.000 1.021 102 R CA -0.801 55.348 56.100 0.082 0.000 0.893 102 R CB 1.118 31.455 30.300 0.061 0.000 1.244 102 R HN 0.050 nan 8.270 nan 0.000 0.464 103 I N 0.246 120.920 120.570 0.174 0.000 2.828 103 I HA 0.693 4.843 4.170 -0.033 0.000 0.302 103 I C -1.981 174.297 176.117 0.269 0.000 1.101 103 I CA -0.584 60.835 61.300 0.198 0.000 1.031 103 I CB 2.577 40.683 38.000 0.178 0.000 1.231 103 I HN 0.981 nan 8.210 nan 0.000 0.427 104 D N 3.241 123.783 120.400 0.237 0.000 2.798 104 D HA 0.255 4.876 4.640 -0.033 0.000 0.265 104 D C -0.473 175.940 176.300 0.188 0.000 1.223 104 D CA -0.473 53.672 54.000 0.242 0.000 0.743 104 D CB 0.640 41.542 40.800 0.170 0.000 1.276 104 D HN 0.758 nan 8.370 nan 0.000 0.421 105 N N -1.330 117.474 118.700 0.172 0.000 2.980 105 N HA -0.173 4.547 4.740 -0.033 0.000 0.219 105 N C 1.074 176.645 175.510 0.102 0.000 0.883 105 N CA 1.584 54.710 53.050 0.127 0.000 1.018 105 N CB -1.188 37.369 38.487 0.117 0.000 1.041 105 N HN 0.720 nan 8.380 nan 0.000 0.592 106 V N -2.934 117.044 119.914 0.107 0.000 3.572 106 V HA 0.411 4.512 4.120 -0.033 0.000 0.260 106 V C 1.214 177.328 176.094 0.034 0.000 1.324 106 V CA 0.227 62.541 62.300 0.022 0.000 1.068 106 V CB 0.359 32.157 31.823 -0.042 0.000 0.837 106 V HN 0.105 nan 8.190 nan 0.000 0.450 107 L N 0.432 121.725 121.223 0.116 0.000 2.391 107 L HA 0.848 5.168 4.340 -0.033 0.000 0.266 107 L C -0.615 176.400 176.870 0.241 0.000 1.035 107 L CA -0.938 53.971 54.840 0.116 0.000 0.877 107 L CB 1.874 43.929 42.059 -0.007 0.000 1.504 107 L HN 0.035 nan 8.230 nan 0.000 0.503 108 V N 0.256 120.337 119.914 0.279 0.000 2.739 108 V HA 0.207 4.307 4.120 -0.033 0.000 0.293 108 V C -0.433 175.912 176.094 0.420 0.000 1.199 108 V CA -1.103 61.401 62.300 0.341 0.000 0.931 108 V CB 1.183 33.143 31.823 0.228 0.000 1.052 108 V HN 0.960 nan 8.190 nan 0.000 0.441 109 C N 5.678 125.337 119.300 0.599 0.000 2.538 109 C HA 0.297 4.737 4.460 -0.033 0.000 0.408 109 C C -0.783 174.326 174.990 0.198 0.000 1.421 109 C CA 0.021 59.369 59.018 0.550 0.000 1.642 109 C CB -0.125 27.788 27.740 0.288 0.000 2.553 109 C HN 0.798 nan 8.230 nan 0.000 0.604 110 P HA -0.078 nan 4.420 nan 0.000 0.217 110 P C 0.454 177.705 177.300 -0.081 0.000 1.150 110 P CA 1.187 64.111 63.100 -0.294 0.000 0.832 110 P CB -0.165 30.979 31.700 -0.926 0.000 0.787 111 N N -0.120 118.587 118.700 0.012 0.000 2.332 111 N HA -0.076 4.645 4.740 -0.033 0.000 0.274 111 N C 0.501 176.153 175.510 0.236 0.000 1.351 111 N CA 0.527 53.687 53.050 0.183 0.000 0.875 111 N CB -0.269 38.387 38.487 0.281 0.000 1.140 111 N HN -0.128 nan 8.380 nan 0.000 0.489 112 S N 2.551 118.352 115.700 0.168 0.000 2.641 112 S HA -0.061 4.390 4.470 -0.033 0.000 0.239 112 S C 1.167 175.883 174.600 0.193 0.000 0.972 112 S CA 0.402 58.695 58.200 0.155 0.000 0.954 112 S CB -0.366 62.872 63.200 0.063 0.000 0.767 112 S HN 0.726 nan 8.310 nan 0.000 0.539 113 N N -0.073 118.735 118.700 0.180 0.000 2.360 113 N HA 0.029 4.749 4.740 -0.033 0.000 0.211 113 N C 0.558 176.105 175.510 0.063 0.000 1.147 113 N CA -0.093 53.030 53.050 0.121 0.000 0.866 113 N CB 0.544 39.083 38.487 0.087 0.000 1.206 113 N HN 0.398 nan 8.380 nan 0.000 0.478 114 C N 2.774 122.079 119.300 0.008 0.000 2.250 114 C HA -0.049 4.391 4.460 -0.033 0.000 0.405 114 C C 2.227 177.124 174.990 -0.155 0.000 1.516 114 C CA -0.582 58.390 59.018 -0.077 0.000 1.412 114 C CB -1.816 25.848 27.740 -0.126 0.000 2.534 114 C HN 0.488 nan 8.230 nan 0.000 0.621 115 I N 5.102 125.616 120.570 -0.093 0.000 2.244 115 I HA -0.236 3.915 4.170 -0.033 0.000 0.252 115 I C 2.507 178.490 176.117 -0.223 0.000 1.062 115 I CA 2.535 63.759 61.300 -0.127 0.000 1.342 115 I CB -0.606 37.313 38.000 -0.135 0.000 1.031 115 I HN 0.959 nan 8.210 nan 0.000 0.433 116 S N -0.430 115.059 115.700 -0.353 0.000 2.421 116 S HA -0.330 4.120 4.470 -0.033 0.000 0.239 116 S C 2.027 176.500 174.600 -0.211 0.000 1.054 116 S CA 1.900 59.856 58.200 -0.406 0.000 1.035 116 S CB -0.620 62.398 63.200 -0.304 0.000 0.840 116 S HN 0.719 nan 8.310 nan 0.000 0.475 117 H N 0.761 119.788 119.070 -0.072 0.000 2.256 117 H HA 0.136 4.687 4.556 -0.007 0.000 0.301 117 H C 2.180 177.477 175.328 -0.052 0.000 1.062 117 H CA 1.426 57.450 56.048 -0.041 0.000 1.283 117 H CB -1.190 28.561 29.762 -0.019 0.000 1.379 117 H HN 0.480 nan 8.280 nan 0.000 0.493 118 A N 1.759 124.633 122.820 0.090 0.000 2.281 118 A HA 0.038 4.338 4.320 -0.033 0.000 0.231 118 A C -0.067 177.505 177.584 -0.020 0.000 1.317 118 A CA 0.289 52.341 52.037 0.025 0.000 0.959 118 A CB -0.230 18.782 19.000 0.021 0.000 0.900 118 A HN 0.234 nan 8.150 nan 0.000 0.497 119 E N -1.046 119.125 120.200 -0.049 0.000 2.408 119 E HA 0.342 4.672 4.350 -0.033 0.000 0.275 119 E C -2.883 173.675 176.600 -0.070 0.000 0.935 119 E CA -2.057 54.297 56.400 -0.075 0.000 0.775 119 E CB 0.811 30.433 29.700 -0.131 0.000 1.277 119 E HN -0.111 nan 8.360 nan 0.000 0.455 120 P HA 0.091 nan 4.420 nan 0.000 0.225 120 P C -0.768 176.511 177.300 -0.036 0.000 1.768 120 P CA 0.069 63.150 63.100 -0.033 0.000 0.943 120 P CB -0.164 31.524 31.700 -0.019 0.000 1.936 121 V N -2.403 117.475 119.914 -0.060 0.000 2.569 121 V HA 0.475 4.576 4.120 -0.033 0.000 0.301 121 V C 0.145 176.245 176.094 0.011 0.000 1.044 121 V CA -0.837 61.443 62.300 -0.035 0.000 0.874 121 V CB 1.601 33.341 31.823 -0.138 0.000 1.002 121 V HN -0.038 nan 8.190 nan 0.000 0.424 122 S N 2.960 118.701 115.700 0.069 0.000 2.563 122 S HA 0.214 4.664 4.470 -0.033 0.000 0.269 122 S C 0.759 175.441 174.600 0.136 0.000 1.364 122 S CA 0.482 58.736 58.200 0.090 0.000 1.010 122 S CB 0.861 64.113 63.200 0.087 0.000 0.877 122 S HN 1.312 nan 8.310 nan 0.000 0.549 123 S N 0.436 116.214 115.700 0.132 0.000 2.580 123 S HA 0.356 4.807 4.470 -0.033 0.000 0.261 123 S C -0.089 174.579 174.600 0.114 0.000 1.366 123 S CA -0.063 58.227 58.200 0.151 0.000 0.996 123 S CB 0.347 63.681 63.200 0.223 0.000 0.902 123 S HN 0.731 nan 8.310 nan 0.000 0.566 124 S N 0.973 116.665 115.700 -0.015 0.000 2.605 124 S HA 0.497 4.948 4.470 -0.033 0.000 0.324 124 S C -1.611 172.751 174.600 -0.396 0.000 0.978 124 S CA -0.645 57.501 58.200 -0.090 0.000 0.864 124 S CB -0.287 62.827 63.200 -0.142 0.000 1.095 124 S HN 0.568 nan 8.310 nan 0.000 0.460 125 F N 1.989 121.956 119.950 0.028 0.000 2.990 125 F HA 0.944 5.449 4.527 -0.037 0.000 0.357 125 F C 0.445 176.246 175.800 0.002 0.000 1.395 125 F CA -0.230 57.786 58.000 0.028 0.000 1.087 125 F CB 1.073 40.113 39.000 0.066 0.000 1.655 125 F HN 0.682 nan 8.300 nan 0.000 0.456 126 A N 0.488 123.462 122.820 0.256 0.000 2.626 126 A HA 0.555 4.855 4.320 -0.033 0.000 0.293 126 A C -1.640 175.996 177.584 0.086 0.000 1.111 126 A CA -0.520 51.584 52.037 0.112 0.000 0.874 126 A CB -0.202 18.824 19.000 0.044 0.000 1.451 126 A HN 0.356 nan 8.150 nan 0.000 0.396 127 V N 3.417 123.369 119.914 0.064 0.000 2.617 127 V HA 0.363 4.463 4.120 -0.033 0.000 0.304 127 V C 0.717 176.808 176.094 -0.004 0.000 1.040 127 V CA 1.028 63.338 62.300 0.018 0.000 1.149 127 V CB 0.094 31.918 31.823 0.003 0.000 0.914 127 V HN 1.017 nan 8.190 nan 0.000 0.487 128 R N 3.069 123.555 120.500 -0.024 0.000 2.563 128 R HA 0.411 4.732 4.340 -0.033 0.000 0.262 128 R C -1.328 174.943 176.300 -0.049 0.000 1.128 128 R CA -0.960 55.122 56.100 -0.030 0.000 0.969 128 R CB 1.183 31.471 30.300 -0.019 0.000 1.251 128 R HN 0.513 nan 8.270 nan 0.000 0.442 129 K N 3.147 123.517 120.400 -0.051 0.000 2.349 129 K HA 0.133 4.433 4.320 -0.033 0.000 0.289 129 K C -0.367 176.206 176.600 -0.044 0.000 1.064 129 K CA -0.117 56.134 56.287 -0.060 0.000 0.947 129 K CB 0.893 33.361 32.500 -0.054 0.000 1.007 129 K HN 0.426 nan 8.250 nan 0.000 0.478 130 R N 2.723 123.196 120.500 -0.045 0.000 2.472 130 R HA 0.245 4.566 4.340 -0.033 0.000 0.294 130 R C -1.227 175.060 176.300 -0.022 0.000 1.243 130 R CA -0.229 55.854 56.100 -0.029 0.000 1.023 130 R CB 1.065 31.351 30.300 -0.024 0.000 1.157 130 R HN 0.799 nan 8.270 nan 0.000 0.530 131 A N 4.506 127.316 122.820 -0.018 0.000 1.936 131 A HA -0.222 4.078 4.320 -0.033 0.000 0.254 131 A C 0.270 177.850 177.584 -0.007 0.000 1.352 131 A CA 0.947 52.978 52.037 -0.010 0.000 0.724 131 A CB -1.313 17.685 19.000 -0.004 0.000 1.196 131 A HN 1.097 nan 8.150 nan 0.000 0.283 132 N N -1.302 117.391 118.700 -0.012 0.000 2.936 132 N HA -0.245 4.476 4.740 -0.033 0.000 0.236 132 N C -0.073 175.432 175.510 -0.009 0.000 0.930 132 N CA 2.783 55.830 53.050 -0.005 0.000 0.966 132 N CB -1.430 37.062 38.487 0.008 0.000 1.090 132 N HN 1.702 nan 8.380 nan 0.000 0.592 133 D N -1.249 119.128 120.400 -0.037 0.000 3.376 133 D HA 0.518 5.138 4.640 -0.033 0.000 0.344 133 D C -0.846 175.342 176.300 -0.186 0.000 1.428 133 D CA -0.563 53.382 54.000 -0.092 0.000 0.949 133 D CB 0.372 41.191 40.800 0.032 0.000 1.451 133 D HN 0.034 nan 8.370 nan 0.000 0.578 134 I N 0.390 120.762 120.570 -0.330 0.000 2.465 134 I HA 0.695 4.846 4.170 -0.033 0.000 0.291 134 I C -0.131 175.925 176.117 -0.102 0.000 1.014 134 I CA -1.095 60.039 61.300 -0.276 0.000 1.093 134 I CB 1.669 39.391 38.000 -0.463 0.000 1.267 134 I HN 0.648 nan 8.210 nan 0.000 0.431 135 A N 7.259 130.051 122.820 -0.048 0.000 2.256 135 A HA 0.989 5.290 4.320 -0.033 0.000 0.318 135 A C -0.762 176.841 177.584 0.030 0.000 1.103 135 A CA -0.513 51.527 52.037 0.006 0.000 0.860 135 A CB 1.162 20.155 19.000 -0.012 0.000 1.182 135 A HN 0.701 nan 8.150 nan 0.000 0.501 136 L N -0.038 121.234 121.223 0.083 0.000 2.549 136 L HA 0.389 4.709 4.340 -0.033 0.000 0.259 136 L C -1.013 176.026 176.870 0.281 0.000 0.934 136 L CA -0.545 54.413 54.840 0.197 0.000 0.865 136 L CB 2.462 44.614 42.059 0.155 0.000 1.352 136 L HN 0.742 nan 8.230 nan 0.000 0.410 137 K N 1.434 121.988 120.400 0.256 0.000 2.274 137 K HA 0.437 4.738 4.320 -0.033 0.000 0.262 137 K C -0.925 175.678 176.600 0.006 0.000 0.961 137 K CA -0.603 55.748 56.287 0.107 0.000 0.833 137 K CB 2.240 34.736 32.500 -0.007 0.000 1.102 137 K HN 0.418 nan 8.250 nan 0.000 0.436 138 C N 4.332 123.590 119.300 -0.070 0.000 2.648 138 C HA -0.013 4.428 4.460 -0.033 0.000 0.406 138 C C 2.092 176.917 174.990 -0.275 0.000 1.406 138 C CA 0.073 58.863 59.018 -0.380 0.000 1.610 138 C CB -0.823 26.818 27.740 -0.166 0.000 2.451 138 C HN 0.971 nan 8.230 nan 0.000 0.608 139 K N 3.625 123.779 120.400 -0.409 0.000 2.228 139 K HA -0.216 4.084 4.320 -0.033 0.000 0.205 139 K C 0.735 177.072 176.600 -0.437 0.000 1.045 139 K CA 2.245 58.277 56.287 -0.425 0.000 0.931 139 K CB -0.162 31.991 32.500 -0.578 0.000 0.727 139 K HN 0.854 nan 8.250 nan 0.000 0.458 140 Y N 0.850 121.061 120.300 -0.149 0.000 2.205 140 Y HA 0.008 4.540 4.550 -0.029 0.000 0.292 140 Y C 1.740 177.591 175.900 -0.081 0.000 1.119 140 Y CA 0.568 58.604 58.100 -0.106 0.000 1.117 140 Y CB -0.346 38.043 38.460 -0.118 0.000 1.037 140 Y HN 0.295 nan 8.280 nan 0.000 0.510 141 C N 2.002 121.343 119.300 0.070 0.000 2.138 141 C HA 0.378 4.819 4.460 -0.033 0.000 0.398 141 C C -0.073 174.918 174.990 0.002 0.000 1.029 141 C CA -1.255 57.787 59.018 0.041 0.000 1.426 141 C CB -1.931 25.848 27.740 0.065 0.000 1.652 141 C HN 0.372 nan 8.230 nan 0.000 0.486 142 E N 3.130 123.318 120.200 -0.021 0.000 2.637 142 E HA -0.016 4.315 4.350 -0.033 0.000 0.231 142 E C 0.012 176.575 176.600 -0.061 0.000 1.226 142 E CA 1.030 57.403 56.400 -0.045 0.000 0.950 142 E CB -0.022 29.655 29.700 -0.039 0.000 1.049 142 E HN 0.744 nan 8.360 nan 0.000 0.494 143 K N 2.072 122.410 120.400 -0.102 0.000 2.568 143 K HA 0.237 4.538 4.320 -0.033 0.000 0.273 143 K C -1.067 175.291 176.600 -0.404 0.000 0.951 143 K CA -0.808 55.341 56.287 -0.230 0.000 0.854 143 K CB 2.076 34.461 32.500 -0.192 0.000 1.424 143 K HN 0.384 nan 8.250 nan 0.000 0.427 144 E N 1.505 121.323 120.200 -0.636 0.000 2.356 144 E HA 0.620 4.950 4.350 -0.033 0.000 0.275 144 E C -1.289 174.809 176.600 -0.837 0.000 0.904 144 E CA -0.833 55.207 56.400 -0.600 0.000 0.757 144 E CB 1.542 31.120 29.700 -0.204 0.000 1.232 144 E HN 0.235 nan 8.360 nan 0.000 0.442 145 F N 0.017 120.016 119.950 0.081 0.000 2.620 145 F HA 0.461 4.973 4.527 -0.026 0.000 0.320 145 F C 0.428 176.252 175.800 0.040 0.000 1.069 145 F CA -1.315 56.717 58.000 0.054 0.000 0.953 145 F CB 2.013 41.045 39.000 0.053 0.000 1.322 145 F HN 0.446 nan 8.300 nan 0.000 0.479 146 S N -0.287 115.553 115.700 0.233 0.000 2.549 146 S HA 0.060 4.510 4.470 -0.033 0.000 0.279 146 S C 1.203 175.924 174.600 0.201 0.000 1.321 146 S CA -0.212 58.097 58.200 0.182 0.000 1.054 146 S CB -0.087 63.204 63.200 0.151 0.000 0.899 146 S HN 0.831 nan 8.310 nan 0.000 0.497 147 H N 3.339 122.403 119.070 -0.009 0.000 2.518 147 H HA 0.009 4.546 4.556 -0.032 0.000 0.294 147 H C 0.906 176.203 175.328 -0.052 0.000 1.083 147 H CA 1.270 57.281 56.048 -0.061 0.000 1.264 147 H CB -0.190 29.510 29.762 -0.104 0.000 1.370 147 H HN 0.506 nan 8.280 nan 0.000 0.560 148 N N 1.006 119.598 118.700 -0.181 0.000 2.421 148 N HA -0.008 4.712 4.740 -0.033 0.000 0.201 148 N C 0.884 176.336 175.510 -0.097 0.000 1.198 148 N CA 0.881 53.794 53.050 -0.228 0.000 0.838 148 N CB 1.283 39.666 38.487 -0.174 0.000 1.011 148 N HN 0.611 nan 8.380 nan 0.000 0.463 149 V N -4.471 115.407 119.914 -0.060 0.000 3.392 149 V HA 0.286 4.386 4.120 -0.033 0.000 0.294 149 V C 0.159 176.179 176.094 -0.124 0.000 1.561 149 V CA -0.218 62.041 62.300 -0.068 0.000 1.056 149 V CB 0.285 32.091 31.823 -0.028 0.000 0.882 149 V HN -0.212 nan 8.190 nan 0.000 0.440 150 V N 4.260 124.101 119.914 -0.122 0.000 2.288 150 V HA 0.468 4.568 4.120 -0.033 0.000 0.266 150 V C 0.305 176.320 176.094 -0.131 0.000 1.048 150 V CA -0.480 61.715 62.300 -0.175 0.000 0.842 150 V CB 0.786 32.430 31.823 -0.299 0.000 1.064 150 V HN 0.418 nan 8.190 nan 0.000 0.472 151 L N 3.440 124.607 121.223 -0.093 0.000 2.474 151 L HA 0.573 4.893 4.340 -0.033 0.000 0.259 151 L C 0.947 177.792 176.870 -0.043 0.000 1.232 151 L CA 0.188 54.992 54.840 -0.061 0.000 0.821 151 L CB 0.123 42.152 42.059 -0.050 0.000 1.108 151 L HN 0.648 nan 8.230 nan 0.000 0.495 152 A N 1.116 123.912 122.820 -0.041 0.000 2.869 152 A HA 0.537 4.838 4.320 -0.033 0.000 0.244 152 A C -0.430 177.135 177.584 -0.031 0.000 1.374 152 A CA -0.648 51.365 52.037 -0.040 0.000 0.913 152 A CB 0.500 19.450 19.000 -0.082 0.000 1.589 152 A HN 0.854 nan 8.150 nan 0.000 0.485 153 N N 0.000 118.675 118.700 -0.042 0.000 1.763 153 N HA 0.000 4.720 4.740 -0.033 0.000 0.220 153 N CA 0.000 53.031 53.050 -0.032 0.000 0.885 153 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667