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 1q95_1_H 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 0.000 176.221 176.300 -0.131 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 T N -2.098 112.268 114.554 -0.312 0.000 3.047 2 T HA 0.678 5.028 4.350 0.000 0.000 0.340 2 T C -0.848 173.547 174.700 -0.508 0.000 1.421 2 T CA -0.553 61.384 62.100 -0.271 0.000 1.090 2 T CB 1.874 70.668 68.868 -0.125 0.000 1.292 2 T HN 0.754 nan 8.240 nan 0.000 0.480 3 H N 0.298 119.377 119.070 0.014 0.000 1.874 3 H HA 0.205 4.761 4.556 0.000 0.000 0.163 3 H C -0.328 175.005 175.328 0.008 0.000 0.956 3 H CA -0.058 55.995 56.048 0.009 0.000 0.967 3 H CB 0.277 30.041 29.762 0.003 0.000 0.950 3 H HN 0.617 nan 8.280 nan 0.000 0.345 4 D N 2.684 123.167 120.400 0.140 0.000 2.994 4 D HA 0.173 4.813 4.640 0.000 0.000 0.240 4 D C -0.114 176.215 176.300 0.048 0.000 1.195 4 D CA 0.250 54.296 54.000 0.077 0.000 0.957 4 D CB 0.254 41.091 40.800 0.063 0.000 1.105 4 D HN 0.246 nan 8.370 nan 0.000 0.477 5 N N 0.059 118.783 118.700 0.041 0.000 2.697 5 N HA 0.151 4.891 4.740 0.000 0.000 0.272 5 N C 0.519 176.043 175.510 0.023 0.000 1.381 5 N CA -0.565 52.500 53.050 0.025 0.000 0.797 5 N CB 1.984 40.479 38.487 0.015 0.000 1.523 5 N HN -0.062 nan 8.380 nan 0.000 0.518 6 K N 0.224 120.634 120.400 0.017 0.000 2.358 6 K HA 0.343 4.663 4.320 0.000 0.000 0.197 6 K C 0.019 176.626 176.600 0.010 0.000 1.025 6 K CA -0.041 56.254 56.287 0.014 0.000 1.104 6 K CB 0.214 32.722 32.500 0.013 0.000 0.855 6 K HN 0.385 nan 8.250 nan 0.000 0.531 7 L N 1.621 122.848 121.223 0.007 0.000 2.467 7 L HA 0.067 4.407 4.340 0.000 0.000 0.270 7 L C 0.705 177.577 176.870 0.003 0.000 1.205 7 L CA 0.199 55.039 54.840 0.001 0.000 0.828 7 L CB 0.652 42.707 42.059 -0.006 0.000 1.101 7 L HN 0.161 nan 8.230 nan 0.000 0.479 8 Q N 1.275 121.075 119.800 0.000 0.000 2.201 8 Q HA 0.254 4.594 4.340 0.000 0.000 0.236 8 Q C -1.005 174.996 176.000 0.002 0.000 0.857 8 Q CA -0.212 55.593 55.803 0.003 0.000 1.025 8 Q CB 0.929 29.669 28.738 0.004 0.000 1.124 8 Q HN 0.437 nan 8.270 nan 0.000 0.473 9 V N 0.720 120.632 119.914 -0.003 0.000 2.555 9 V HA 0.525 4.645 4.120 0.000 0.000 0.302 9 V C -0.261 175.830 176.094 -0.006 0.000 1.038 9 V CA -0.630 61.667 62.300 -0.005 0.000 0.887 9 V CB 2.033 33.849 31.823 -0.012 0.000 0.991 9 V HN 0.214 nan 8.190 nan 0.000 0.434 10 E N 3.311 123.513 120.200 0.005 0.000 2.396 10 E HA 0.570 4.920 4.350 0.000 0.000 0.280 10 E C -0.986 175.640 176.600 0.043 0.000 1.065 10 E CA -0.141 56.265 56.400 0.011 0.000 0.831 10 E CB 2.097 31.803 29.700 0.010 0.000 1.272 10 E HN 1.812 nan 8.360 nan 0.000 0.443 11 A N 2.423 125.293 122.820 0.083 0.000 2.009 11 A HA -0.064 4.256 4.320 0.000 0.000 0.247 11 A C -0.860 176.787 177.584 0.104 0.000 1.355 11 A CA 0.952 53.089 52.037 0.167 0.000 0.696 11 A CB -1.758 17.326 19.000 0.141 0.000 1.175 11 A HN 0.758 nan 8.150 nan 0.000 0.279 12 I N 1.912 122.517 120.570 0.058 0.000 2.710 12 I HA 0.696 4.866 4.170 0.000 0.000 0.290 12 I C -0.782 175.112 176.117 -0.372 0.000 1.318 12 I CA -0.585 60.641 61.300 -0.123 0.000 1.045 12 I CB 1.766 39.727 38.000 -0.066 0.000 1.307 12 I HN 0.790 nan 8.210 nan 0.000 0.424 13 K N 6.817 126.889 120.400 -0.547 0.000 2.468 13 K HA 0.612 4.932 4.320 0.000 0.000 0.252 13 K C -0.651 175.771 176.600 -0.297 0.000 0.932 13 K CA -0.924 54.971 56.287 -0.653 0.000 0.794 13 K CB 1.839 33.544 32.500 -1.326 0.000 1.241 13 K HN 0.600 nan 8.250 nan 0.000 0.428 14 R N 1.134 121.546 120.500 -0.146 0.000 2.532 14 R HA -0.140 4.200 4.340 0.000 0.000 0.317 14 R C -0.816 175.416 176.300 -0.114 0.000 1.026 14 R CA 1.311 57.394 56.100 -0.030 0.000 0.846 14 R CB -1.545 28.732 30.300 -0.039 0.000 2.375 14 R HN 1.217 nan 8.270 nan 0.000 0.497 15 G N 0.373 109.145 108.800 -0.048 0.000 2.450 15 G HA2 0.421 4.381 3.960 0.000 0.000 0.273 15 G HA3 0.421 4.381 3.960 0.000 0.000 0.273 15 G C -1.402 173.508 174.900 0.016 0.000 1.221 15 G CA 0.103 45.095 45.100 -0.180 0.000 0.900 15 G HN 0.270 nan 8.290 nan 0.000 0.483 16 T N -0.214 114.329 114.554 -0.019 0.000 2.893 16 T HA 0.631 4.981 4.350 0.000 0.000 0.293 16 T C -1.132 173.579 174.700 0.019 0.000 1.027 16 T CA -0.346 61.788 62.100 0.057 0.000 0.988 16 T CB 2.027 70.932 68.868 0.062 0.000 1.043 16 T HN 0.703 nan 8.240 nan 0.000 0.461 17 V N 3.936 123.869 119.914 0.031 0.000 2.447 17 V HA 0.454 4.574 4.120 0.000 0.000 0.292 17 V C -0.480 175.625 176.094 0.018 0.000 1.021 17 V CA -0.756 61.552 62.300 0.013 0.000 0.850 17 V CB 1.317 33.145 31.823 0.009 0.000 1.005 17 V HN 0.793 nan 8.190 nan 0.000 0.426 18 I N 4.320 124.896 120.570 0.010 0.000 2.297 18 I HA 0.416 4.586 4.170 0.000 0.000 0.291 18 I C -0.077 176.043 176.117 0.006 0.000 1.033 18 I CA 0.056 61.367 61.300 0.018 0.000 1.253 18 I CB 0.993 39.001 38.000 0.014 0.000 1.396 18 I HN 0.518 nan 8.210 nan 0.000 0.476 19 D N 4.033 124.445 120.400 0.019 0.000 2.449 19 D HA 0.298 4.938 4.640 0.000 0.000 0.250 19 D C -0.082 176.220 176.300 0.003 0.000 1.050 19 D CA -0.446 53.508 54.000 -0.077 0.000 1.024 19 D CB 0.971 41.665 40.800 -0.176 0.000 1.218 19 D HN 0.578 nan 8.370 nan 0.000 0.566 20 H N -0.697 118.387 119.070 0.024 0.000 2.692 20 H HA -0.164 4.392 4.556 0.000 0.000 0.316 20 H C -0.250 175.100 175.328 0.035 0.000 1.176 20 H CA 0.284 56.348 56.048 0.027 0.000 1.142 20 H CB -1.637 28.138 29.762 0.022 0.000 1.475 20 H HN 0.237 nan 8.280 nan 0.000 0.423 21 I N 2.706 123.323 120.570 0.078 0.000 2.337 21 I HA 0.161 4.332 4.170 0.000 0.000 0.291 21 I C -1.673 174.492 176.117 0.082 0.000 1.046 21 I CA -1.973 59.378 61.300 0.084 0.000 1.324 21 I CB 0.938 38.978 38.000 0.067 0.000 1.409 21 I HN -0.011 nan 8.210 nan 0.000 0.494 22 P HA -0.031 nan 4.420 nan 0.000 0.265 22 P C -0.225 177.119 177.300 0.073 0.000 1.187 22 P CA -0.188 62.961 63.100 0.081 0.000 0.766 22 P CB 0.537 32.288 31.700 0.085 0.000 0.820 23 A N 3.790 126.645 122.820 0.059 0.000 2.586 23 A HA -0.064 4.256 4.320 0.000 0.000 0.231 23 A C 1.087 178.707 177.584 0.060 0.000 1.055 23 A CA 0.460 52.528 52.037 0.052 0.000 0.756 23 A CB -0.515 18.508 19.000 0.039 0.000 0.988 23 A HN 0.649 nan 8.150 nan 0.000 0.509 24 Q N -0.783 119.055 119.800 0.063 0.000 2.416 24 Q HA -0.184 4.156 4.340 0.000 0.000 0.235 24 Q C 0.552 176.609 176.000 0.096 0.000 0.773 24 Q CA 1.498 57.346 55.803 0.075 0.000 1.286 24 Q CB -1.524 27.248 28.738 0.056 0.000 1.556 24 Q HN 0.791 nan 8.270 nan 0.000 0.650 25 I N -2.492 118.138 120.570 0.099 0.000 4.124 25 I HA 0.077 4.247 4.170 0.000 0.000 0.311 25 I C 2.203 178.379 176.117 0.098 0.000 1.259 25 I CA 1.317 62.679 61.300 0.102 0.000 1.315 25 I CB -0.901 37.171 38.000 0.119 0.000 1.223 25 I HN 0.183 nan 8.210 nan 0.000 0.441 26 G N 1.158 110.022 108.800 0.105 0.000 2.469 26 G HA2 -0.338 3.622 3.960 0.000 0.000 0.219 26 G HA3 -0.338 3.622 3.960 0.000 0.000 0.219 26 G C 1.613 176.585 174.900 0.120 0.000 1.150 26 G CA 0.706 45.867 45.100 0.102 0.000 0.763 26 G HN 0.303 nan 8.290 nan 0.000 0.561 27 F N 1.210 121.161 119.950 0.001 0.000 2.259 27 F HA 0.169 4.696 4.527 0.000 0.000 0.298 27 F C 2.442 178.221 175.800 -0.035 0.000 1.088 27 F CA 1.479 59.471 58.000 -0.014 0.000 1.358 27 F CB -0.054 38.934 39.000 -0.019 0.000 1.040 27 F HN 0.122 nan 8.300 nan 0.000 0.505 28 K N 0.290 120.607 120.400 -0.138 0.000 2.062 28 K HA -0.102 4.218 4.320 0.000 0.000 0.205 28 K C 2.106 178.526 176.600 -0.300 0.000 1.051 28 K CA 1.472 57.593 56.287 -0.277 0.000 0.941 28 K CB -0.233 32.162 32.500 -0.175 0.000 0.719 28 K HN 0.336 nan 8.250 nan 0.000 0.440 29 L N 0.797 121.955 121.223 -0.107 0.000 2.083 29 L HA -0.202 4.138 4.340 0.000 0.000 0.209 29 L C 2.395 179.297 176.870 0.053 0.000 1.083 29 L CA 0.473 55.369 54.840 0.093 0.000 0.752 29 L CB -0.452 41.711 42.059 0.173 0.000 0.899 29 L HN 0.188 nan 8.230 nan 0.000 0.433 30 L N 0.005 121.180 121.223 -0.079 0.000 2.012 30 L HA -0.217 4.123 4.340 0.000 0.000 0.210 30 L C 2.893 179.643 176.870 -0.200 0.000 1.073 30 L CA 2.319 57.094 54.840 -0.108 0.000 0.748 30 L CB -0.678 41.310 42.059 -0.119 0.000 0.891 30 L HN 0.413 nan 8.230 nan 0.000 0.431 31 S N -1.688 113.766 115.700 -0.410 0.000 2.388 31 S HA -0.128 4.342 4.470 0.000 0.000 0.223 31 S C 2.073 176.479 174.600 -0.322 0.000 1.034 31 S CA 0.818 58.781 58.200 -0.394 0.000 0.963 31 S CB -0.976 61.875 63.200 -0.581 0.000 0.827 31 S HN 0.369 nan 8.310 nan 0.000 0.481 32 L N -0.557 120.416 121.223 -0.417 0.000 2.191 32 L HA 0.121 4.461 4.340 0.000 0.000 0.212 32 L C 0.866 177.340 176.870 -0.659 0.000 1.103 32 L CA 1.339 55.832 54.840 -0.579 0.000 0.769 32 L CB -0.137 41.414 42.059 -0.846 0.000 0.908 32 L HN 0.298 nan 8.230 nan 0.000 0.438 33 F N -0.120 119.746 119.950 -0.139 0.000 2.668 33 F HA 0.221 4.748 4.527 0.000 0.000 0.301 33 F C 0.624 176.389 175.800 -0.060 0.000 1.106 33 F CA -0.870 57.089 58.000 -0.069 0.000 1.289 33 F CB 0.170 39.146 39.000 -0.040 0.000 1.006 33 F HN -0.149 nan 8.300 nan 0.000 0.535 34 K N 0.550 120.961 120.400 0.018 0.000 3.071 34 K HA -0.230 4.090 4.320 0.000 0.000 0.262 34 K C 0.831 177.448 176.600 0.028 0.000 0.977 34 K CA 0.392 56.681 56.287 0.004 0.000 0.721 34 K CB -2.227 30.279 32.500 0.011 0.000 1.293 34 K HN 0.476 nan 8.250 nan 0.000 0.475 35 L N -0.011 121.234 121.223 0.037 0.000 2.465 35 L HA -0.077 4.263 4.340 0.000 0.000 0.224 35 L C 2.056 178.928 176.870 0.004 0.000 1.145 35 L CA 1.688 56.546 54.840 0.029 0.000 0.834 35 L CB -0.348 41.733 42.059 0.037 0.000 0.944 35 L HN 0.411 nan 8.230 nan 0.000 0.451 36 T N -5.154 109.397 114.554 -0.005 0.000 3.092 36 T HA 0.115 4.465 4.350 0.000 0.000 0.258 36 T C 0.651 175.348 174.700 -0.005 0.000 1.031 36 T CA -0.318 61.780 62.100 -0.004 0.000 0.925 36 T CB -0.029 68.840 68.868 0.002 0.000 1.036 36 T HN 0.208 nan 8.240 nan 0.000 0.544 37 E N 2.188 122.385 120.200 -0.006 0.000 2.028 37 E HA 0.359 4.709 4.350 0.000 0.000 0.275 37 E C -0.218 176.378 176.600 -0.006 0.000 1.171 37 E CA -0.310 56.087 56.400 -0.006 0.000 1.186 37 E CB 0.386 30.083 29.700 -0.005 0.000 1.256 37 E HN 0.398 nan 8.360 nan 0.000 0.474 38 T N -0.598 113.950 114.554 -0.010 0.000 2.792 38 T HA 0.161 4.511 4.350 0.000 0.000 0.303 38 T C -0.667 174.023 174.700 -0.017 0.000 1.310 38 T CA -0.656 61.435 62.100 -0.016 0.000 1.007 38 T CB 1.562 70.416 68.868 -0.023 0.000 1.335 38 T HN -0.047 nan 8.240 nan 0.000 0.504 39 D N 0.787 121.174 120.400 -0.021 0.000 2.369 39 D HA 0.202 4.843 4.640 0.000 0.000 0.211 39 D C 0.292 176.576 176.300 -0.027 0.000 1.077 39 D CA 0.200 54.188 54.000 -0.020 0.000 0.842 39 D CB 0.411 41.200 40.800 -0.018 0.000 0.947 39 D HN 0.333 nan 8.370 nan 0.000 0.509 40 Q N 0.562 120.341 119.800 -0.036 0.000 2.299 40 Q HA 0.208 4.548 4.340 0.000 0.000 0.246 40 Q C 0.386 176.362 176.000 -0.040 0.000 0.935 40 Q CA -0.274 55.500 55.803 -0.047 0.000 0.887 40 Q CB 1.246 29.943 28.738 -0.069 0.000 1.223 40 Q HN 0.086 nan 8.270 nan 0.000 0.439 41 R N 1.779 122.254 120.500 -0.043 0.000 2.484 41 R HA 0.187 4.527 4.340 0.000 0.000 0.293 41 R C -0.443 175.836 176.300 -0.035 0.000 1.023 41 R CA 0.298 56.377 56.100 -0.034 0.000 1.037 41 R CB 0.075 30.354 30.300 -0.036 0.000 0.951 41 R HN 0.498 nan 8.270 nan 0.000 0.418 42 I N 2.813 123.370 120.570 -0.022 0.000 2.569 42 I HA 0.292 4.462 4.170 0.000 0.000 0.296 42 I C -0.472 175.640 176.117 -0.009 0.000 1.028 42 I CA -0.778 60.512 61.300 -0.017 0.000 1.082 42 I CB 2.552 40.547 38.000 -0.008 0.000 1.264 42 I HN 0.527 nan 8.210 nan 0.000 0.429 43 T N 6.454 121.003 114.554 -0.008 0.000 2.890 43 T HA 0.639 4.989 4.350 0.000 0.000 0.295 43 T C -0.447 174.254 174.700 0.002 0.000 0.993 43 T CA -0.295 61.803 62.100 -0.003 0.000 0.979 43 T CB 0.988 69.851 68.868 -0.009 0.000 0.967 43 T HN 0.253 nan 8.240 nan 0.000 0.441 44 I N 1.801 122.377 120.570 0.010 0.000 2.569 44 I HA 0.715 4.885 4.170 0.000 0.000 0.296 44 I C 0.447 176.572 176.117 0.014 0.000 1.028 44 I CA -0.859 60.452 61.300 0.018 0.000 1.082 44 I CB 2.303 40.327 38.000 0.040 0.000 1.264 44 I HN 0.731 nan 8.210 nan 0.000 0.429 45 G N 6.428 115.234 108.800 0.010 0.000 2.702 45 G HA2 0.690 4.650 3.960 0.000 0.000 0.295 45 G HA3 0.690 4.650 3.960 0.000 0.000 0.295 45 G C -1.077 173.828 174.900 0.009 0.000 1.446 45 G CA -0.394 44.708 45.100 0.004 0.000 0.983 45 G HN 0.379 nan 8.290 nan 0.000 0.520 46 L N 2.136 123.365 121.223 0.011 0.000 2.317 46 L HA 0.419 4.759 4.340 0.000 0.000 0.281 46 L C 0.072 176.945 176.870 0.005 0.000 1.024 46 L CA -1.078 53.771 54.840 0.015 0.000 0.810 46 L CB 1.477 43.544 42.059 0.014 0.000 1.240 46 L HN 0.557 nan 8.230 nan 0.000 0.427 47 N N 1.906 120.611 118.700 0.009 0.000 2.758 47 N HA -0.162 4.578 4.740 0.000 0.000 0.248 47 N C -0.766 174.746 175.510 0.002 0.000 1.076 47 N CA 0.656 53.709 53.050 0.006 0.000 0.696 47 N CB -1.227 37.260 38.487 0.001 0.000 0.979 47 N HN 0.481 nan 8.380 nan 0.000 0.550 48 L N 0.414 121.637 121.223 -0.001 0.000 2.395 48 L HA 0.338 4.679 4.340 0.000 0.000 0.269 48 L C -1.594 175.275 176.870 -0.002 0.000 1.133 48 L CA -1.574 53.263 54.840 -0.006 0.000 0.812 48 L CB 0.369 42.419 42.059 -0.016 0.000 1.125 48 L HN -0.179 nan 8.230 nan 0.000 0.452 49 P HA -0.014 nan 4.420 nan 0.000 0.264 49 P C -0.910 176.394 177.300 0.007 0.000 1.193 49 P CA 0.189 63.292 63.100 0.006 0.000 0.763 49 P CB 0.785 32.489 31.700 0.006 0.000 0.810 50 S N 2.068 117.779 115.700 0.018 0.000 2.561 50 S HA 0.536 5.006 4.470 0.000 0.000 0.303 50 S C 1.491 176.115 174.600 0.040 0.000 1.110 50 S CA -0.268 57.951 58.200 0.032 0.000 1.034 50 S CB 0.714 63.940 63.200 0.044 0.000 1.010 50 S HN 0.499 nan 8.310 nan 0.000 0.482 51 G N 3.033 111.862 108.800 0.048 0.000 2.587 51 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 51 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 51 G C 1.011 175.936 174.900 0.042 0.000 1.240 51 G CA 1.439 46.565 45.100 0.043 0.000 0.794 51 G HN 0.779 nan 8.290 nan 0.000 0.580 52 E N -0.544 119.688 120.200 0.053 0.000 2.099 52 E HA 0.112 4.462 4.350 0.000 0.000 0.191 52 E C 2.583 179.210 176.600 0.046 0.000 0.962 52 E CA -0.024 56.401 56.400 0.042 0.000 0.826 52 E CB -0.045 29.676 29.700 0.034 0.000 0.788 52 E HN 0.400 nan 8.360 nan 0.000 0.461 53 M N -0.086 119.554 119.600 0.066 0.000 2.549 53 M HA 0.043 4.523 4.480 0.000 0.000 0.260 53 M C 1.617 177.945 176.300 0.046 0.000 1.076 53 M CA 1.155 56.492 55.300 0.062 0.000 1.090 53 M CB 0.189 32.842 32.600 0.088 0.000 1.418 53 M HN 0.470 nan 8.290 nan 0.000 0.486 54 G N 0.555 109.379 108.800 0.041 0.000 3.909 54 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 54 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 54 G C 0.318 175.235 174.900 0.028 0.000 1.404 54 G CA 0.004 45.122 45.100 0.030 0.000 0.905 54 G HN 0.358 nan 8.290 nan 0.000 0.589 55 R N 0.908 121.426 120.500 0.030 0.000 2.837 55 R HA 0.739 5.079 4.340 0.000 0.000 0.271 55 R C -0.172 176.146 176.300 0.030 0.000 0.993 55 R CA -0.071 56.044 56.100 0.025 0.000 0.931 55 R CB 1.951 32.263 30.300 0.021 0.000 1.206 55 R HN 0.935 nan 8.270 nan 0.000 0.474 56 K N -0.249 120.163 120.400 0.019 0.000 2.597 56 K HA 0.448 4.768 4.320 0.000 0.000 0.282 56 K C -1.441 175.163 176.600 0.007 0.000 0.975 56 K CA -0.916 55.382 56.287 0.018 0.000 0.867 56 K CB 1.712 34.213 32.500 0.001 0.000 1.465 56 K HN 0.197 nan 8.250 nan 0.000 0.417 57 D N 0.994 121.403 120.400 0.016 0.000 2.268 57 D HA 0.507 5.147 4.640 0.000 0.000 0.249 57 D C -1.041 175.256 176.300 -0.004 0.000 1.008 57 D CA -0.435 53.576 54.000 0.019 0.000 0.939 57 D CB 1.924 42.753 40.800 0.048 0.000 1.170 57 D HN 0.381 nan 8.370 nan 0.000 0.468 58 L N 1.595 122.816 121.223 -0.003 0.000 2.476 58 L HA 0.469 4.809 4.340 0.000 0.000 0.269 58 L C -1.646 175.222 176.870 -0.003 0.000 0.965 58 L CA -0.339 54.489 54.840 -0.021 0.000 0.845 58 L CB 1.400 43.434 42.059 -0.042 0.000 1.259 58 L HN 0.324 nan 8.230 nan 0.000 0.403 59 I N 4.521 125.091 120.570 -0.000 0.000 2.433 59 I HA 0.491 4.661 4.170 0.000 0.000 0.292 59 I C -0.473 175.641 176.117 -0.005 0.000 1.001 59 I CA -0.698 60.605 61.300 0.005 0.000 1.119 59 I CB 1.826 39.835 38.000 0.014 0.000 1.289 59 I HN 0.497 nan 8.210 nan 0.000 0.438 60 K N 7.054 127.448 120.400 -0.010 0.000 2.397 60 K HA 0.700 5.020 4.320 0.000 0.000 0.253 60 K C -1.253 175.330 176.600 -0.029 0.000 0.932 60 K CA -0.580 55.695 56.287 -0.019 0.000 0.795 60 K CB 2.729 35.216 32.500 -0.022 0.000 1.159 60 K HN 0.486 nan 8.250 nan 0.000 0.424 61 I N 2.603 123.147 120.570 -0.044 0.000 2.476 61 I HA 0.171 4.341 4.170 0.000 0.000 0.281 61 I C -0.140 175.912 176.117 -0.108 0.000 1.040 61 I CA -0.658 60.603 61.300 -0.065 0.000 1.094 61 I CB 1.775 39.738 38.000 -0.062 0.000 1.219 61 I HN 0.442 nan 8.210 nan 0.000 0.450 62 E N 5.788 125.922 120.200 -0.109 0.000 2.398 62 E HA 0.122 4.472 4.350 0.000 0.000 0.263 62 E C -0.024 176.454 176.600 -0.202 0.000 1.046 62 E CA -0.105 56.206 56.400 -0.147 0.000 0.908 62 E CB 0.319 29.950 29.700 -0.115 0.000 0.963 62 E HN 0.524 nan 8.360 nan 0.000 0.431 63 N N 0.853 119.382 118.700 -0.285 0.000 2.725 63 N HA -0.148 4.592 4.740 0.000 0.000 0.249 63 N C -1.024 174.217 175.510 -0.449 0.000 1.103 63 N CA 1.193 54.030 53.050 -0.355 0.000 0.707 63 N CB -1.366 37.002 38.487 -0.199 0.000 1.043 63 N HN 0.370 nan 8.380 nan 0.000 0.553 64 T N 0.443 114.654 114.554 -0.571 0.000 2.916 64 T HA 0.637 4.987 4.350 0.000 0.000 0.298 64 T C -0.836 173.548 174.700 -0.528 0.000 1.031 64 T CA -0.408 61.429 62.100 -0.438 0.000 0.993 64 T CB 1.231 69.980 68.868 -0.199 0.000 1.045 64 T HN 0.036 nan 8.240 nan 0.000 0.454 65 F N 2.442 122.380 119.950 -0.021 0.000 2.496 65 F HA 0.501 5.029 4.527 0.000 0.000 0.341 65 F C -0.130 175.656 175.800 -0.024 0.000 1.134 65 F CA -1.439 56.547 58.000 -0.022 0.000 0.968 65 F CB 0.966 39.954 39.000 -0.019 0.000 1.205 65 F HN 0.285 nan 8.300 nan 0.000 0.436 66 L N 3.255 124.572 121.223 0.157 0.000 2.380 66 L HA 0.379 4.719 4.340 0.000 0.000 0.273 66 L C 0.935 177.839 176.870 0.057 0.000 1.138 66 L CA -0.428 54.449 54.840 0.062 0.000 0.832 66 L CB 0.886 42.949 42.059 0.006 0.000 1.124 66 L HN 0.733 nan 8.230 nan 0.000 0.454 67 S N 1.557 117.277 115.700 0.033 0.000 2.640 67 S HA 0.100 4.570 4.470 0.000 0.000 0.262 67 S C 0.835 175.434 174.600 -0.002 0.000 1.232 67 S CA -0.474 57.737 58.200 0.018 0.000 0.988 67 S CB 0.790 64.001 63.200 0.018 0.000 1.034 67 S HN 0.690 nan 8.310 nan 0.000 0.569 68 E N 0.004 120.200 120.200 -0.006 0.000 2.152 68 E HA -0.131 4.219 4.350 0.000 0.000 0.192 68 E C 1.311 177.905 176.600 -0.011 0.000 0.983 68 E CA 1.184 57.577 56.400 -0.011 0.000 0.818 68 E CB -0.186 29.507 29.700 -0.011 0.000 0.758 68 E HN 0.786 nan 8.360 nan 0.000 0.467 69 D N 0.465 120.862 120.400 -0.004 0.000 2.183 69 D HA -0.123 4.517 4.640 0.000 0.000 0.203 69 D C 1.839 178.133 176.300 -0.010 0.000 0.969 69 D CA 1.003 55.004 54.000 0.002 0.000 0.842 69 D CB 0.254 41.063 40.800 0.016 0.000 0.957 69 D HN 0.132 nan 8.370 nan 0.000 0.484 70 Q N -0.251 119.533 119.800 -0.027 0.000 2.049 70 Q HA -0.045 4.295 4.340 0.000 0.000 0.198 70 Q C 2.406 178.327 176.000 -0.132 0.000 0.971 70 Q CA 0.996 56.752 55.803 -0.078 0.000 0.833 70 Q CB -0.020 28.679 28.738 -0.065 0.000 0.896 70 Q HN 0.190 nan 8.270 nan 0.000 0.434 71 V N 2.193 122.058 119.914 -0.082 0.000 2.469 71 V HA -0.243 3.877 4.120 0.000 0.000 0.251 71 V C 1.377 177.431 176.094 -0.067 0.000 1.064 71 V CA 1.956 64.210 62.300 -0.077 0.000 1.066 71 V CB -0.506 31.296 31.823 -0.035 0.000 0.667 71 V HN 0.297 nan 8.190 nan 0.000 0.461 72 D N -0.615 119.757 120.400 -0.046 0.000 2.224 72 D HA -0.108 4.532 4.640 0.000 0.000 0.205 72 D C 2.360 178.649 176.300 -0.018 0.000 0.965 72 D CA 0.705 54.691 54.000 -0.025 0.000 0.852 72 D CB -0.162 40.632 40.800 -0.010 0.000 0.947 72 D HN 0.524 nan 8.370 nan 0.000 0.494 73 Q N 0.079 119.855 119.800 -0.040 0.000 2.170 73 Q HA -0.053 4.287 4.340 0.000 0.000 0.203 73 Q C 2.352 178.386 176.000 0.056 0.000 0.976 73 Q CA 0.550 56.370 55.803 0.027 0.000 0.858 73 Q CB -0.051 28.681 28.738 -0.010 0.000 0.907 73 Q HN 0.367 nan 8.270 nan 0.000 0.433 74 L N 0.480 121.645 121.223 -0.097 0.000 2.127 74 L HA -0.180 4.160 4.340 0.000 0.000 0.211 74 L C 2.472 179.407 176.870 0.109 0.000 1.089 74 L CA 0.844 55.697 54.840 0.020 0.000 0.757 74 L CB -0.736 41.293 42.059 -0.049 0.000 0.899 74 L HN 0.180 nan 8.230 nan 0.000 0.434 75 A N 0.004 122.844 122.820 0.032 0.000 2.139 75 A HA -0.163 4.157 4.320 0.000 0.000 0.221 75 A C 2.247 179.800 177.584 -0.053 0.000 1.159 75 A CA 1.294 53.332 52.037 0.002 0.000 0.662 75 A CB -0.596 18.395 19.000 -0.017 0.000 0.796 75 A HN 0.426 nan 8.150 nan 0.000 0.463 76 L N -2.684 118.474 121.223 -0.110 0.000 2.217 76 L HA -0.109 4.231 4.340 0.000 0.000 0.211 76 L C 1.816 178.340 176.870 -0.577 0.000 1.107 76 L CA 1.188 55.778 54.840 -0.417 0.000 0.783 76 L CB -0.234 41.441 42.059 -0.641 0.000 0.919 76 L HN 0.627 nan 8.230 nan 0.000 0.442 77 Y N -1.747 118.660 120.300 0.178 0.000 2.452 77 Y HA 0.415 4.965 4.550 0.000 0.000 0.262 77 Y C 0.942 176.916 175.900 0.123 0.000 1.089 77 Y CA -0.052 58.147 58.100 0.165 0.000 1.262 77 Y CB 0.493 39.054 38.460 0.168 0.000 1.236 77 Y HN -0.066 nan 8.280 nan 0.000 0.512 78 A N 0.327 123.279 122.820 0.221 0.000 3.317 78 A HA 0.474 4.794 4.320 0.000 0.000 0.307 78 A C -2.329 175.310 177.584 0.092 0.000 1.003 78 A CA -1.078 51.048 52.037 0.149 0.000 0.882 78 A CB 0.137 19.229 19.000 0.153 0.000 1.136 78 A HN -0.021 nan 8.150 nan 0.000 0.488 79 P HA -0.213 nan 4.420 nan 0.000 0.216 79 P C 1.118 178.436 177.300 0.031 0.000 1.150 79 P CA 1.459 64.577 63.100 0.030 0.000 0.843 79 P CB 0.237 31.945 31.700 0.013 0.000 0.787 80 Q N -0.735 119.093 119.800 0.045 0.000 2.435 80 Q HA 0.163 4.503 4.340 0.000 0.000 0.207 80 Q C 0.943 176.983 176.000 0.066 0.000 0.956 80 Q CA 0.294 56.121 55.803 0.040 0.000 0.917 80 Q CB -0.856 27.912 28.738 0.051 0.000 0.997 80 Q HN 0.151 nan 8.270 nan 0.000 0.497 81 A N 0.780 123.651 122.820 0.086 0.000 2.507 81 A HA 0.306 4.627 4.320 0.000 0.000 0.235 81 A C 0.065 177.708 177.584 0.098 0.000 1.070 81 A CA 0.265 52.370 52.037 0.112 0.000 0.768 81 A CB 0.308 19.359 19.000 0.085 0.000 1.011 81 A HN 0.164 nan 8.150 nan 0.000 0.502 82 T N 1.058 115.703 114.554 0.152 0.000 2.881 82 T HA 0.521 4.871 4.350 0.000 0.000 0.290 82 T C -0.780 173.979 174.700 0.098 0.000 1.000 82 T CA -0.351 61.824 62.100 0.126 0.000 0.978 82 T CB 1.413 70.403 68.868 0.203 0.000 0.997 82 T HN 0.506 nan 8.240 nan 0.000 0.443 83 V N 4.031 123.980 119.914 0.057 0.000 2.459 83 V HA 0.498 4.618 4.120 0.000 0.000 0.295 83 V C -0.190 175.929 176.094 0.041 0.000 1.029 83 V CA -0.867 61.459 62.300 0.044 0.000 0.874 83 V CB 1.614 33.453 31.823 0.026 0.000 0.985 83 V HN 0.852 nan 8.190 nan 0.000 0.438 84 N N 3.188 121.916 118.700 0.046 0.000 2.314 84 N HA 0.537 5.277 4.740 0.000 0.000 0.294 84 N C -0.800 174.747 175.510 0.061 0.000 1.029 84 N CA -0.883 52.194 53.050 0.044 0.000 0.845 84 N CB 2.495 41.008 38.487 0.043 0.000 1.321 84 N HN 0.570 nan 8.380 nan 0.000 0.481 85 R N 2.943 123.476 120.500 0.054 0.000 2.428 85 R HA 0.485 4.826 4.340 0.000 0.000 0.294 85 R C -0.796 175.566 176.300 0.102 0.000 1.000 85 R CA -0.339 55.822 56.100 0.102 0.000 0.960 85 R CB 0.586 30.864 30.300 -0.036 0.000 1.076 85 R HN 0.469 nan 8.270 nan 0.000 0.475 86 I N 1.981 122.667 120.570 0.193 0.000 2.846 86 I HA 0.484 4.654 4.170 0.000 0.000 0.307 86 I C -0.732 175.478 176.117 0.153 0.000 1.053 86 I CA -0.577 60.793 61.300 0.117 0.000 1.050 86 I CB 1.953 39.981 38.000 0.047 0.000 1.239 86 I HN 0.717 nan 8.210 nan 0.000 0.439 87 D N 3.453 123.896 120.400 0.072 0.000 2.711 87 D HA 0.094 4.734 4.640 0.000 0.000 0.204 87 D C -0.663 175.662 176.300 0.043 0.000 1.257 87 D CA -0.220 53.820 54.000 0.067 0.000 0.808 87 D CB 1.181 42.040 40.800 0.099 0.000 1.780 87 D HN 0.630 nan 8.370 nan 0.000 0.537 88 N N 3.256 121.963 118.700 0.011 0.000 2.727 88 N HA -0.266 4.474 4.740 0.000 0.000 0.249 88 N C -0.035 175.656 175.510 0.302 0.000 1.048 88 N CA 1.346 54.478 53.050 0.137 0.000 0.714 88 N CB -1.098 37.477 38.487 0.146 0.000 0.959 88 N HN 0.640 nan 8.380 nan 0.000 0.544 89 Y N -3.039 117.281 120.300 0.034 0.000 4.916 89 Y HA -0.312 4.238 4.550 0.000 0.000 0.247 89 Y C 0.522 176.436 175.900 0.024 0.000 0.962 89 Y CA 1.472 59.587 58.100 0.025 0.000 1.933 89 Y CB -1.881 36.592 38.460 0.022 0.000 1.451 89 Y HN 0.332 nan 8.280 nan 0.000 0.539 90 E N 0.609 120.896 120.200 0.143 0.000 2.229 90 E HA 0.380 4.730 4.350 0.000 0.000 0.283 90 E C -0.057 176.579 176.600 0.061 0.000 1.030 90 E CA -0.266 56.190 56.400 0.093 0.000 0.836 90 E CB 1.993 31.738 29.700 0.076 0.000 1.068 90 E HN 0.107 nan 8.360 nan 0.000 0.401 91 V N 6.449 126.393 119.914 0.051 0.000 2.008 91 V HA -0.047 4.073 4.120 0.000 0.000 0.262 91 V C 1.167 177.275 176.094 0.023 0.000 1.580 91 V CA 0.124 62.447 62.300 0.038 0.000 1.515 91 V CB -0.597 31.248 31.823 0.036 0.000 1.474 91 V HN 0.704 nan 8.190 nan 0.000 0.504 92 V N 3.643 123.565 119.914 0.014 0.000 2.231 92 V HA 0.041 4.161 4.120 0.000 0.000 0.248 92 V C 1.302 177.384 176.094 -0.019 0.000 1.054 92 V CA 1.788 64.083 62.300 -0.008 0.000 1.015 92 V CB -1.428 30.377 31.823 -0.030 0.000 0.638 92 V HN 0.713 nan 8.190 nan 0.000 0.444 93 G N 0.514 109.296 108.800 -0.031 0.000 2.434 93 G HA2 0.690 4.650 3.960 0.000 0.000 0.330 93 G HA3 0.690 4.650 3.960 0.000 0.000 0.330 93 G C -0.825 174.070 174.900 -0.009 0.000 1.155 93 G CA -0.644 44.436 45.100 -0.033 0.000 0.917 93 G HN 0.932 nan 8.290 nan 0.000 0.493 94 K N -0.758 119.638 120.400 -0.007 0.000 2.523 94 K HA 0.748 5.068 4.320 0.000 0.000 0.257 94 K C -0.851 175.749 176.600 -0.000 0.000 0.932 94 K CA -0.758 55.532 56.287 0.006 0.000 0.812 94 K CB 2.090 34.597 32.500 0.011 0.000 1.326 94 K HN 0.801 nan 8.250 nan 0.000 0.433 95 S N 1.494 117.197 115.700 0.006 0.000 2.672 95 S HA 0.631 5.101 4.470 0.000 0.000 0.271 95 S C -1.176 173.427 174.600 0.004 0.000 1.171 95 S CA -1.202 56.998 58.200 -0.001 0.000 0.817 95 S CB 1.731 64.926 63.200 -0.007 0.000 1.150 95 S HN 0.739 nan 8.310 nan 0.000 0.478 96 R N 0.093 120.592 120.500 -0.002 0.000 2.725 96 R HA 0.659 4.999 4.340 0.000 0.000 0.277 96 R C -3.108 173.189 176.300 -0.004 0.000 0.987 96 R CA -2.000 54.099 56.100 -0.001 0.000 0.901 96 R CB 1.996 32.291 30.300 -0.008 0.000 1.207 96 R HN 0.445 nan 8.270 nan 0.000 0.463 97 P HA 0.117 nan 4.420 nan 0.000 0.275 97 P C -1.169 176.125 177.300 -0.009 0.000 1.228 97 P CA -0.332 62.764 63.100 -0.007 0.000 0.786 97 P CB 1.044 32.743 31.700 -0.002 0.000 0.927 98 S N 1.845 117.538 115.700 -0.012 0.000 2.594 98 S HA 0.393 4.863 4.470 0.000 0.000 0.296 98 S C -0.517 174.074 174.600 -0.014 0.000 1.124 98 S CA -0.951 57.241 58.200 -0.014 0.000 1.011 98 S CB 0.641 63.834 63.200 -0.012 0.000 1.016 98 S HN 0.240 nan 8.310 nan 0.000 0.485 99 L N 4.968 126.178 121.223 -0.021 0.000 2.667 99 L HA 0.221 4.562 4.340 0.000 0.000 0.278 99 L C -1.677 175.186 176.870 -0.012 0.000 1.217 99 L CA -0.453 54.372 54.840 -0.025 0.000 0.935 99 L CB -0.365 41.670 42.059 -0.040 0.000 1.193 99 L HN 0.596 nan 8.230 nan 0.000 0.493 100 P HA 0.134 nan 4.420 nan 0.000 0.276 100 P C -0.220 177.089 177.300 0.016 0.000 1.261 100 P CA -0.349 62.759 63.100 0.014 0.000 0.800 100 P CB 0.809 32.529 31.700 0.033 0.000 1.066 101 E N -0.156 120.057 120.200 0.021 0.000 2.190 101 E HA 0.014 4.365 4.350 0.000 0.000 0.191 101 E C 0.576 177.201 176.600 0.041 0.000 0.978 101 E CA 0.710 57.123 56.400 0.021 0.000 0.839 101 E CB 0.221 29.929 29.700 0.013 0.000 0.787 101 E HN 0.368 nan 8.360 nan 0.000 0.473 102 R N -0.077 120.457 120.500 0.056 0.000 2.855 102 R HA 0.596 4.936 4.340 0.000 0.000 0.266 102 R C -1.240 175.130 176.300 0.117 0.000 1.034 102 R CA -0.659 55.493 56.100 0.087 0.000 0.944 102 R CB 2.348 32.684 30.300 0.060 0.000 1.219 102 R HN -0.054 nan 8.270 nan 0.000 0.474 103 I N 1.479 122.152 120.570 0.172 0.000 2.560 103 I HA 0.324 4.494 4.170 0.000 0.000 0.283 103 I C -1.622 174.637 176.117 0.238 0.000 1.115 103 I CA -0.482 60.944 61.300 0.209 0.000 1.066 103 I CB 1.231 39.376 38.000 0.243 0.000 1.221 103 I HN 0.569 nan 8.210 nan 0.000 0.450 104 D N 5.602 126.112 120.400 0.183 0.000 2.217 104 D HA 0.218 4.859 4.640 0.000 0.000 0.248 104 D C 0.246 176.644 176.300 0.163 0.000 1.008 104 D CA -0.244 53.852 54.000 0.160 0.000 0.914 104 D CB 1.502 42.364 40.800 0.103 0.000 1.182 104 D HN 0.657 nan 8.370 nan 0.000 0.451 105 N N 0.393 119.183 118.700 0.150 0.000 2.699 105 N HA -0.196 4.545 4.740 0.000 0.000 0.256 105 N C -0.448 175.137 175.510 0.125 0.000 0.993 105 N CA 0.510 53.635 53.050 0.125 0.000 0.759 105 N CB -0.740 37.804 38.487 0.095 0.000 0.906 105 N HN 0.252 nan 8.380 nan 0.000 0.541 106 V N -1.332 118.670 119.914 0.148 0.000 3.261 106 V HA 0.287 4.407 4.120 0.000 0.000 0.212 106 V C 1.040 177.154 176.094 0.034 0.000 1.381 106 V CA 0.412 62.762 62.300 0.083 0.000 1.322 106 V CB 0.084 31.976 31.823 0.116 0.000 1.188 106 V HN 0.218 nan 8.190 nan 0.000 0.520 107 L N 1.003 122.295 121.223 0.115 0.000 2.376 107 L HA 0.722 5.062 4.340 0.000 0.000 0.267 107 L C -0.594 176.380 176.870 0.173 0.000 1.035 107 L CA -0.929 53.938 54.840 0.044 0.000 0.800 107 L CB 1.677 43.661 42.059 -0.124 0.000 1.290 107 L HN 0.153 nan 8.230 nan 0.000 0.462 108 V N -1.978 117.978 119.914 0.070 0.000 2.540 108 V HA 0.346 4.466 4.120 0.000 0.000 0.302 108 V C -0.123 176.068 176.094 0.162 0.000 1.035 108 V CA -1.113 61.277 62.300 0.149 0.000 0.873 108 V CB 1.241 33.079 31.823 0.024 0.000 0.992 108 V HN 0.932 nan 8.190 nan 0.000 0.428 109 C N 7.494 127.040 119.300 0.410 0.000 2.592 109 C HA 0.288 4.748 4.460 0.000 0.000 0.408 109 C C -0.323 174.678 174.990 0.018 0.000 1.436 109 C CA -0.114 59.104 59.018 0.334 0.000 1.595 109 C CB 0.127 28.081 27.740 0.357 0.000 2.487 109 C HN 0.933 nan 8.230 nan 0.000 0.610 110 P HA -0.086 nan 4.420 nan 0.000 0.220 110 P C 0.161 177.371 177.300 -0.150 0.000 1.148 110 P CA 0.953 63.796 63.100 -0.429 0.000 0.803 110 P CB -0.208 30.951 31.700 -0.902 0.000 0.782 111 N N -0.142 118.524 118.700 -0.056 0.000 2.434 111 N HA -0.019 4.721 4.740 0.000 0.000 0.268 111 N C 1.271 176.873 175.510 0.153 0.000 1.256 111 N CA 0.007 53.149 53.050 0.152 0.000 0.914 111 N CB 0.422 39.061 38.487 0.254 0.000 1.088 111 N HN 0.010 nan 8.380 nan 0.000 0.478 112 S N 2.564 118.362 115.700 0.163 0.000 2.453 112 S HA -0.123 4.347 4.470 0.000 0.000 0.231 112 S C 1.265 175.932 174.600 0.111 0.000 1.005 112 S CA 0.644 58.978 58.200 0.223 0.000 0.949 112 S CB -0.011 63.264 63.200 0.126 0.000 0.774 112 S HN 0.703 nan 8.310 nan 0.000 0.510 113 N N 0.411 119.125 118.700 0.024 0.000 2.230 113 N HA 0.153 4.893 4.740 0.000 0.000 0.202 113 N C -0.105 175.341 175.510 -0.106 0.000 1.119 113 N CA -0.275 52.761 53.050 -0.023 0.000 0.851 113 N CB 0.276 38.772 38.487 0.014 0.000 0.990 113 N HN 0.532 nan 8.380 nan 0.000 0.497 114 C N 0.450 119.613 119.300 -0.228 0.000 2.629 114 C HA 0.181 4.641 4.460 0.000 0.000 0.410 114 C C 2.249 177.018 174.990 -0.367 0.000 1.339 114 C CA -0.770 58.100 59.018 -0.247 0.000 1.810 114 C CB -1.278 26.328 27.740 -0.223 0.000 2.549 114 C HN 0.522 nan 8.230 nan 0.000 0.589 115 I N 5.181 125.626 120.570 -0.208 0.000 2.315 115 I HA -0.160 4.011 4.170 0.000 0.000 0.251 115 I C 2.571 178.497 176.117 -0.318 0.000 1.125 115 I CA 2.528 63.699 61.300 -0.215 0.000 1.392 115 I CB -0.148 37.768 38.000 -0.140 0.000 1.065 115 I HN 0.933 nan 8.210 nan 0.000 0.424 116 S N -0.957 114.471 115.700 -0.453 0.000 2.462 116 S HA -0.268 4.202 4.470 0.000 0.000 0.243 116 S C 1.707 176.239 174.600 -0.113 0.000 1.003 116 S CA 1.324 59.257 58.200 -0.445 0.000 0.970 116 S CB -1.199 61.770 63.200 -0.385 0.000 0.762 116 S HN 0.696 nan 8.310 nan 0.000 0.510 117 H N 2.158 121.153 119.070 -0.125 0.000 2.716 117 H HA 0.222 4.779 4.556 0.000 0.000 0.303 117 H C 1.887 177.171 175.328 -0.073 0.000 1.022 117 H CA 0.457 56.459 56.048 -0.077 0.000 1.149 117 H CB -0.470 29.262 29.762 -0.049 0.000 1.499 117 H HN 0.510 nan 8.280 nan 0.000 0.698 118 A N 1.219 124.100 122.820 0.102 0.000 2.626 118 A HA 0.064 4.384 4.320 0.000 0.000 0.238 118 A C -0.201 177.378 177.584 -0.008 0.000 1.641 118 A CA 0.599 52.653 52.037 0.028 0.000 1.449 118 A CB -0.820 18.194 19.000 0.024 0.000 0.888 118 A HN 0.438 nan 8.150 nan 0.000 0.628 119 E N -0.659 119.524 120.200 -0.027 0.000 2.366 119 E HA 0.477 4.827 4.350 0.000 0.000 0.278 119 E C -2.767 173.803 176.600 -0.050 0.000 0.923 119 E CA -1.800 54.568 56.400 -0.052 0.000 0.761 119 E CB 1.676 31.317 29.700 -0.099 0.000 1.231 119 E HN -0.055 nan 8.360 nan 0.000 0.443 120 P HA 0.033 nan 4.420 nan 0.000 0.271 120 P C -1.088 176.202 177.300 -0.017 0.000 1.601 120 P CA 0.308 63.397 63.100 -0.019 0.000 0.856 120 P CB -0.381 31.314 31.700 -0.009 0.000 1.820 121 V N -3.629 116.264 119.914 -0.036 0.000 3.007 121 V HA 0.742 4.862 4.120 0.000 0.000 0.311 121 V C -0.275 175.820 176.094 0.002 0.000 1.120 121 V CA -1.235 61.056 62.300 -0.014 0.000 0.980 121 V CB 2.245 34.040 31.823 -0.047 0.000 1.033 121 V HN 0.083 nan 8.190 nan 0.000 0.429 122 S N 1.682 117.415 115.700 0.056 0.000 2.508 122 S HA 0.647 5.117 4.470 0.000 0.000 0.284 122 S C 0.354 175.023 174.600 0.114 0.000 1.192 122 S CA 0.081 58.324 58.200 0.072 0.000 1.070 122 S CB 1.134 64.377 63.200 0.073 0.000 1.004 122 S HN 2.045 nan 8.310 nan 0.000 0.493 123 S N 2.052 117.819 115.700 0.112 0.000 2.563 123 S HA 0.449 4.919 4.470 0.000 0.000 0.269 123 S C 0.138 174.773 174.600 0.058 0.000 1.364 123 S CA -0.215 58.051 58.200 0.110 0.000 1.010 123 S CB 0.413 63.756 63.200 0.238 0.000 0.877 123 S HN 1.456 nan 8.310 nan 0.000 0.549 124 S N 0.545 116.115 115.700 -0.216 0.000 2.560 124 S HA 0.641 5.111 4.470 0.000 0.000 0.283 124 S C -1.959 172.291 174.600 -0.585 0.000 1.141 124 S CA -0.862 57.229 58.200 -0.183 0.000 0.902 124 S CB 0.199 63.333 63.200 -0.110 0.000 1.104 124 S HN 0.635 nan 8.310 nan 0.000 0.454 125 F N 1.834 121.835 119.950 0.085 0.000 2.588 125 F HA 0.784 5.311 4.527 0.000 0.000 0.310 125 F C 0.382 176.214 175.800 0.053 0.000 1.082 125 F CA -0.631 57.420 58.000 0.085 0.000 0.929 125 F CB 2.014 41.087 39.000 0.120 0.000 1.254 125 F HN 0.759 nan 8.300 nan 0.000 0.455 126 A N 1.673 124.611 122.820 0.196 0.000 2.331 126 A HA 0.701 5.021 4.320 0.000 0.000 0.283 126 A C -0.870 176.792 177.584 0.129 0.000 1.142 126 A CA -0.528 51.576 52.037 0.112 0.000 0.812 126 A CB 0.530 19.564 19.000 0.056 0.000 1.074 126 A HN 0.551 nan 8.150 nan 0.000 0.497 127 V N 3.007 122.970 119.914 0.082 0.000 2.427 127 V HA 0.550 4.670 4.120 0.000 0.000 0.286 127 V C 0.385 176.486 176.094 0.012 0.000 1.034 127 V CA -0.386 61.941 62.300 0.046 0.000 0.893 127 V CB 1.225 33.064 31.823 0.026 0.000 0.982 127 V HN 0.922 nan 8.190 nan 0.000 0.452 128 R N 3.512 124.008 120.500 -0.008 0.000 2.473 128 R HA 0.439 4.779 4.340 0.000 0.000 0.303 128 R C -0.623 175.647 176.300 -0.050 0.000 1.002 128 R CA -0.905 55.182 56.100 -0.021 0.000 0.884 128 R CB 1.043 31.337 30.300 -0.009 0.000 1.173 128 R HN 0.586 nan 8.270 nan 0.000 0.464 129 K N 3.550 123.916 120.400 -0.057 0.000 2.412 129 K HA 0.092 4.412 4.320 0.000 0.000 0.284 129 K C -0.645 175.921 176.600 -0.058 0.000 1.046 129 K CA 0.421 56.663 56.287 -0.075 0.000 0.999 129 K CB 0.549 33.012 32.500 -0.062 0.000 0.941 129 K HN 0.600 nan 8.250 nan 0.000 0.474 130 R N 2.293 122.752 120.500 -0.068 0.000 3.029 130 R HA 0.728 5.068 4.340 0.000 0.000 0.239 130 R C -1.067 175.211 176.300 -0.036 0.000 1.351 130 R CA -0.870 55.205 56.100 -0.042 0.000 1.052 130 R CB 1.426 31.707 30.300 -0.032 0.000 1.354 130 R HN 0.690 nan 8.270 nan 0.000 0.499 131 A N 1.849 124.658 122.820 -0.018 0.000 2.320 131 A HA 0.291 4.612 4.320 0.000 0.000 0.287 131 A C -0.322 177.263 177.584 0.002 0.000 1.181 131 A CA -0.231 51.800 52.037 -0.010 0.000 0.831 131 A CB 0.108 19.105 19.000 -0.004 0.000 1.102 131 A HN 0.940 nan 8.150 nan 0.000 0.513 132 N N 0.174 118.878 118.700 0.006 0.000 2.967 132 N HA -0.180 4.560 4.740 0.000 0.000 0.212 132 N C -0.177 175.368 175.510 0.059 0.000 0.884 132 N CA 2.036 55.104 53.050 0.030 0.000 1.030 132 N CB -1.143 37.364 38.487 0.033 0.000 1.018 132 N HN 1.040 nan 8.380 nan 0.000 0.596 133 D N -0.566 119.848 120.400 0.023 0.000 2.779 133 D HA 0.491 5.131 4.640 0.000 0.000 0.331 133 D C -0.931 175.255 176.300 -0.190 0.000 1.331 133 D CA -0.487 53.528 54.000 0.025 0.000 0.866 133 D CB 0.557 41.472 40.800 0.191 0.000 1.409 133 D HN 0.050 nan 8.370 nan 0.000 0.486 134 I N 0.297 120.608 120.570 -0.432 0.000 2.465 134 I HA 0.609 4.780 4.170 0.000 0.000 0.291 134 I C -0.131 175.925 176.117 -0.101 0.000 1.014 134 I CA -1.046 60.042 61.300 -0.353 0.000 1.093 134 I CB 1.876 39.520 38.000 -0.593 0.000 1.267 134 I HN 0.607 nan 8.210 nan 0.000 0.431 135 A N 7.705 130.500 122.820 -0.042 0.000 2.301 135 A HA 0.768 5.088 4.320 0.000 0.000 0.298 135 A C -0.702 176.911 177.584 0.049 0.000 1.185 135 A CA -0.339 51.710 52.037 0.021 0.000 0.830 135 A CB 0.411 19.414 19.000 0.005 0.000 1.112 135 A HN 0.686 nan 8.150 nan 0.000 0.508 136 L N 2.628 123.916 121.223 0.108 0.000 2.325 136 L HA 0.455 4.795 4.340 0.000 0.000 0.281 136 L C 0.187 177.241 176.870 0.308 0.000 1.004 136 L CA -0.397 54.554 54.840 0.186 0.000 0.823 136 L CB 1.758 43.858 42.059 0.068 0.000 1.236 136 L HN 0.725 nan 8.230 nan 0.000 0.415 137 K N 2.990 123.575 120.400 0.309 0.000 2.316 137 K HA 0.295 4.615 4.320 0.000 0.000 0.267 137 K C -0.695 176.078 176.600 0.288 0.000 1.025 137 K CA -0.543 55.884 56.287 0.233 0.000 0.896 137 K CB 1.260 33.810 32.500 0.083 0.000 1.124 137 K HN 0.615 nan 8.250 nan 0.000 0.451 138 C N 4.848 124.360 119.300 0.354 0.000 2.590 138 C HA 0.030 4.490 4.460 0.000 0.000 0.411 138 C C 1.583 176.502 174.990 -0.119 0.000 1.420 138 C CA -0.137 58.877 59.018 -0.007 0.000 1.643 138 C CB -0.232 27.663 27.740 0.257 0.000 2.528 138 C HN 0.815 nan 8.230 nan 0.000 0.606 139 K N 3.610 123.824 120.400 -0.309 0.000 2.442 139 K HA -0.067 4.253 4.320 0.000 0.000 0.198 139 K C 0.922 177.248 176.600 -0.457 0.000 1.042 139 K CA 1.648 57.717 56.287 -0.364 0.000 0.958 139 K CB -0.053 32.156 32.500 -0.485 0.000 0.766 139 K HN 0.816 nan 8.250 nan 0.000 0.474 140 Y N -0.020 120.211 120.300 -0.115 0.000 2.269 140 Y HA -0.121 4.429 4.550 0.000 0.000 0.279 140 Y C 2.673 178.548 175.900 -0.041 0.000 1.118 140 Y CA 0.819 58.875 58.100 -0.074 0.000 1.145 140 Y CB -0.729 37.679 38.460 -0.085 0.000 1.081 140 Y HN 0.121 nan 8.280 nan 0.000 0.501 141 C N 0.081 119.477 119.300 0.159 0.000 2.472 141 C HA 0.110 4.570 4.460 0.000 0.000 0.278 141 C C 0.971 175.996 174.990 0.059 0.000 1.447 141 C CA 0.256 59.335 59.018 0.102 0.000 1.773 141 C CB -1.271 26.542 27.740 0.122 0.000 1.793 141 C HN 0.716 nan 8.230 nan 0.000 0.544 142 E N -0.409 119.816 120.200 0.041 0.000 3.286 142 E HA -0.218 4.132 4.350 0.000 0.000 0.292 142 E C -0.163 176.420 176.600 -0.029 0.000 0.928 142 E CA 0.792 57.193 56.400 0.000 0.000 0.982 142 E CB -1.213 28.476 29.700 -0.018 0.000 1.500 142 E HN 0.778 nan 8.360 nan 0.000 0.441 143 K N 0.903 121.281 120.400 -0.036 0.000 2.185 143 K HA 0.327 4.647 4.320 0.000 0.000 0.271 143 K C 0.081 176.422 176.600 -0.431 0.000 1.013 143 K CA -0.104 56.032 56.287 -0.251 0.000 0.943 143 K CB 0.957 33.279 32.500 -0.297 0.000 0.998 143 K HN 0.052 nan 8.250 nan 0.000 0.468 144 E N 1.534 121.413 120.200 -0.536 0.000 2.204 144 E HA 0.355 4.705 4.350 0.000 0.000 0.276 144 E C -1.242 174.946 176.600 -0.686 0.000 0.974 144 E CA -0.548 55.619 56.400 -0.388 0.000 0.815 144 E CB 0.768 30.364 29.700 -0.173 0.000 1.119 144 E HN 0.221 nan 8.360 nan 0.000 0.393 145 F N 0.310 120.304 119.950 0.074 0.000 2.603 145 F HA 0.272 4.799 4.527 0.000 0.000 0.317 145 F C 0.268 176.087 175.800 0.032 0.000 1.066 145 F CA -0.891 57.133 58.000 0.041 0.000 0.941 145 F CB 1.918 40.929 39.000 0.017 0.000 1.291 145 F HN 0.207 nan 8.300 nan 0.000 0.472 146 S N 0.038 115.885 115.700 0.246 0.000 2.523 146 S HA 0.107 4.577 4.470 0.000 0.000 0.275 146 S C 1.088 175.799 174.600 0.185 0.000 1.281 146 S CA -0.323 57.993 58.200 0.194 0.000 1.050 146 S CB -0.081 63.207 63.200 0.147 0.000 0.937 146 S HN 0.802 nan 8.310 nan 0.000 0.492 147 H N 3.244 122.321 119.070 0.012 0.000 2.541 147 H HA 0.048 4.604 4.556 0.000 0.000 0.289 147 H C 1.181 176.529 175.328 0.033 0.000 1.054 147 H CA 1.656 57.695 56.048 -0.016 0.000 1.250 147 H CB -0.369 29.345 29.762 -0.080 0.000 1.369 147 H HN 0.693 nan 8.280 nan 0.000 0.578 148 N N -0.159 118.339 118.700 -0.337 0.000 2.398 148 N HA 0.044 4.784 4.740 0.000 0.000 0.188 148 N C 0.501 175.938 175.510 -0.120 0.000 1.122 148 N CA 0.277 53.138 53.050 -0.315 0.000 0.866 148 N CB 0.758 39.105 38.487 -0.234 0.000 0.970 148 N HN 0.191 nan 8.380 nan 0.000 0.462 149 V N -0.196 119.678 119.914 -0.066 0.000 3.371 149 V HA 0.105 4.225 4.120 0.000 0.000 0.246 149 V C 0.456 176.488 176.094 -0.104 0.000 1.303 149 V CA 0.187 62.455 62.300 -0.053 0.000 1.156 149 V CB 0.977 32.805 31.823 0.008 0.000 0.929 149 V HN -0.095 nan 8.190 nan 0.000 0.459 150 V N 3.323 123.162 119.914 -0.125 0.000 2.485 150 V HA 0.094 4.214 4.120 0.000 0.000 0.287 150 V C 0.332 176.325 176.094 -0.169 0.000 1.022 150 V CA 0.355 62.524 62.300 -0.217 0.000 1.067 150 V CB 0.287 31.919 31.823 -0.318 0.000 0.967 150 V HN 0.238 nan 8.190 nan 0.000 0.479 151 L N 4.148 125.270 121.223 -0.168 0.000 2.488 151 L HA 0.702 5.042 4.340 0.000 0.000 0.249 151 L C 0.811 177.593 176.870 -0.147 0.000 1.151 151 L CA -0.279 54.474 54.840 -0.145 0.000 0.806 151 L CB 0.508 42.492 42.059 -0.124 0.000 1.261 151 L HN 0.727 nan 8.230 nan 0.000 0.484 152 A N -0.138 122.589 122.820 -0.154 0.000 2.378 152 A HA 0.588 4.908 4.320 0.000 0.000 0.293 152 A C -0.203 177.317 177.584 -0.107 0.000 1.250 152 A CA -0.430 51.512 52.037 -0.159 0.000 0.915 152 A CB 0.675 19.541 19.000 -0.224 0.000 1.402 152 A HN 0.865 nan 8.150 nan 0.000 0.502 153 N N 0.000 118.644 118.700 -0.094 0.000 1.763 153 N HA 0.000 4.740 4.740 0.000 0.000 0.220 153 N CA 0.000 53.013 53.050 -0.062 0.000 0.885 153 N CB 0.000 38.446 38.487 -0.068 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667