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 2ipo_1_D 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 0.000 176.218 176.300 -0.136 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 2 T N -0.623 113.844 114.554 -0.145 0.000 2.773 2 T HA 0.628 4.978 4.350 0.000 0.000 0.278 2 T C 0.097 174.620 174.700 -0.294 0.000 1.011 2 T CA -0.638 61.296 62.100 -0.277 0.000 1.014 2 T CB 1.249 70.046 68.868 -0.119 0.000 1.293 2 T HN 0.769 nan 8.240 nan 0.000 0.554 3 H N 0.087 119.176 119.070 0.031 0.000 2.332 3 H HA 0.480 5.036 4.556 0.000 0.000 0.316 3 H C 0.019 175.366 175.328 0.032 0.000 1.069 3 H CA 0.393 56.461 56.048 0.032 0.000 1.484 3 H CB 0.337 30.112 29.762 0.021 0.000 1.496 3 H HN 0.570 nan 8.280 nan 0.000 0.623 4 D N -2.143 118.355 120.400 0.163 0.000 2.893 4 D HA 0.098 4.738 4.640 0.000 0.000 0.346 4 D C 0.193 176.537 176.300 0.074 0.000 1.402 4 D CA -0.419 53.636 54.000 0.091 0.000 0.815 4 D CB 0.782 41.628 40.800 0.077 0.000 1.403 4 D HN 0.104 nan 8.370 nan 0.000 0.484 5 N N -0.903 117.828 118.700 0.052 0.000 2.782 5 N HA 0.087 4.827 4.740 0.000 0.000 0.244 5 N C -0.202 175.328 175.510 0.033 0.000 1.029 5 N CA -0.344 52.733 53.050 0.044 0.000 0.999 5 N CB 0.365 38.878 38.487 0.044 0.000 1.634 5 N HN 0.026 nan 8.380 nan 0.000 0.478 6 K N 1.753 122.167 120.400 0.024 0.000 2.159 6 K HA -0.027 4.293 4.320 0.000 0.000 0.242 6 K C 1.319 177.928 176.600 0.013 0.000 1.043 6 K CA -0.148 56.147 56.287 0.014 0.000 0.856 6 K CB 0.258 32.759 32.500 0.001 0.000 1.072 6 K HN 0.197 nan 8.250 nan 0.000 0.514 7 L N 0.582 121.810 121.223 0.007 0.000 1.924 7 L HA -0.251 4.089 4.340 0.000 0.000 0.222 7 L C 0.513 177.385 176.870 0.004 0.000 1.081 7 L CA 1.656 56.499 54.840 0.005 0.000 0.780 7 L CB -0.189 41.870 42.059 0.001 0.000 0.891 7 L HN 0.497 nan 8.230 nan 0.000 0.434 8 Q N 0.329 120.130 119.800 0.001 0.000 2.262 8 Q HA 0.192 4.532 4.340 0.000 0.000 0.272 8 Q C -0.876 175.130 176.000 0.009 0.000 1.076 8 Q CA 0.201 56.005 55.803 0.001 0.000 0.905 8 Q CB 0.981 29.718 28.738 -0.002 0.000 1.182 8 Q HN 0.107 nan 8.270 nan 0.000 0.390 9 V N 3.449 123.371 119.914 0.013 0.000 2.612 9 V HA 0.486 4.606 4.120 0.000 0.000 0.301 9 V C 0.132 176.248 176.094 0.036 0.000 1.046 9 V CA -0.587 61.733 62.300 0.033 0.000 0.946 9 V CB 1.857 33.705 31.823 0.041 0.000 1.003 9 V HN 0.756 nan 8.190 nan 0.000 0.459 10 E N 1.495 121.728 120.200 0.054 0.000 2.433 10 E HA 0.877 5.227 4.350 0.000 0.000 0.273 10 E C -1.125 175.528 176.600 0.088 0.000 0.950 10 E CA -1.021 55.412 56.400 0.056 0.000 0.796 10 E CB 2.525 32.245 29.700 0.034 0.000 1.330 10 E HN 0.837 nan 8.360 nan 0.000 0.455 11 A N 1.718 124.593 122.820 0.092 0.000 2.500 11 A HA 0.494 4.814 4.320 0.000 0.000 0.291 11 A C -1.271 176.373 177.584 0.101 0.000 1.048 11 A CA -0.712 51.408 52.037 0.139 0.000 0.791 11 A CB 0.724 19.859 19.000 0.226 0.000 1.309 11 A HN 0.468 nan 8.150 nan 0.000 0.397 12 I N -0.182 120.392 120.570 0.006 0.000 2.846 12 I HA 0.559 4.729 4.170 0.000 0.000 0.307 12 I C 0.697 176.523 176.117 -0.485 0.000 1.053 12 I CA -0.863 60.347 61.300 -0.150 0.000 1.050 12 I CB 1.674 39.601 38.000 -0.123 0.000 1.239 12 I HN 0.824 nan 8.210 nan 0.000 0.439 13 K N 2.559 122.537 120.400 -0.703 0.000 2.005 13 K HA 0.123 4.443 4.320 0.000 0.000 0.206 13 K C 0.720 177.049 176.600 -0.451 0.000 1.044 13 K CA 0.739 56.376 56.287 -1.084 0.000 0.942 13 K CB 0.473 32.530 32.500 -0.738 0.000 0.727 13 K HN 0.730 nan 8.250 nan 0.000 0.439 14 R N -0.726 119.625 120.500 -0.249 0.000 2.673 14 R HA 0.423 4.764 4.340 0.000 0.000 0.281 14 R C -1.264 174.921 176.300 -0.192 0.000 0.991 14 R CA -0.034 56.013 56.100 -0.089 0.000 0.896 14 R CB 2.103 32.407 30.300 0.008 0.000 1.201 14 R HN 0.474 nan 8.270 nan 0.000 0.457 15 G N 0.861 109.481 108.800 -0.299 0.000 2.362 15 G HA2 0.038 3.998 3.960 0.000 0.000 0.288 15 G HA3 0.038 3.998 3.960 0.000 0.000 0.288 15 G C -1.496 173.069 174.900 -0.558 0.000 1.305 15 G CA -0.798 43.866 45.100 -0.728 0.000 0.910 15 G HN 0.502 nan 8.290 nan 0.000 0.518 16 T N -0.259 114.019 114.554 -0.461 0.000 2.855 16 T HA 0.643 4.993 4.350 0.000 0.000 0.281 16 T C -0.547 174.109 174.700 -0.073 0.000 1.007 16 T CA -0.403 61.605 62.100 -0.153 0.000 1.009 16 T CB 1.868 70.680 68.868 -0.093 0.000 0.983 16 T HN 0.882 nan 8.240 nan 0.000 0.455 17 V N 4.162 124.075 119.914 -0.002 0.000 2.409 17 V HA 0.419 4.539 4.120 0.000 0.000 0.290 17 V C -0.381 175.736 176.094 0.038 0.000 1.017 17 V CA -0.728 61.578 62.300 0.009 0.000 0.841 17 V CB 1.155 32.987 31.823 0.015 0.000 1.003 17 V HN 0.779 nan 8.190 nan 0.000 0.426 18 I N 4.364 124.959 120.570 0.042 0.000 2.297 18 I HA 0.416 4.586 4.170 0.000 0.000 0.291 18 I C -0.174 175.975 176.117 0.054 0.000 1.033 18 I CA 0.073 61.413 61.300 0.067 0.000 1.253 18 I CB 1.111 39.164 38.000 0.088 0.000 1.396 18 I HN 0.546 nan 8.210 nan 0.000 0.476 19 D N 3.423 123.863 120.400 0.067 0.000 2.414 19 D HA 0.371 5.011 4.640 0.000 0.000 0.241 19 D C -0.070 176.279 176.300 0.081 0.000 1.008 19 D CA -0.369 53.635 54.000 0.006 0.000 1.001 19 D CB 0.780 41.550 40.800 -0.050 0.000 1.277 19 D HN 0.542 nan 8.370 nan 0.000 0.538 20 H N -0.892 118.198 119.070 0.033 0.000 2.862 20 H HA -0.155 4.401 4.556 0.000 0.000 0.290 20 H C -0.362 174.985 175.328 0.031 0.000 1.211 20 H CA 0.557 56.622 56.048 0.029 0.000 1.140 20 H CB -1.634 28.145 29.762 0.028 0.000 1.341 20 H HN 0.254 nan 8.280 nan 0.000 0.392 21 I N 1.186 121.808 120.570 0.087 0.000 2.416 21 I HA 0.190 4.360 4.170 0.000 0.000 0.288 21 I C -1.788 174.360 176.117 0.052 0.000 1.051 21 I CA -1.878 59.466 61.300 0.074 0.000 1.375 21 I CB 0.853 38.890 38.000 0.062 0.000 1.407 21 I HN -0.106 nan 8.210 nan 0.000 0.516 22 P HA -0.004 nan 4.420 nan 0.000 0.267 22 P C -0.446 176.860 177.300 0.011 0.000 1.200 22 P CA -0.160 62.952 63.100 0.021 0.000 0.772 22 P CB 0.521 32.222 31.700 0.002 0.000 0.855 23 A N 3.072 125.897 122.820 0.008 0.000 2.531 23 A HA 0.038 4.358 4.320 0.000 0.000 0.236 23 A C 0.783 178.367 177.584 0.001 0.000 1.062 23 A CA 0.314 52.354 52.037 0.006 0.000 0.760 23 A CB -0.479 18.523 19.000 0.002 0.000 0.995 23 A HN 0.648 nan 8.150 nan 0.000 0.501 24 Q N -0.577 119.232 119.800 0.014 0.000 2.416 24 Q HA -0.187 4.153 4.340 0.000 0.000 0.235 24 Q C 0.677 176.690 176.000 0.021 0.000 0.773 24 Q CA 1.533 57.350 55.803 0.025 0.000 1.286 24 Q CB -1.541 27.200 28.738 0.004 0.000 1.556 24 Q HN 0.801 nan 8.270 nan 0.000 0.650 25 I N -2.156 118.420 120.570 0.010 0.000 3.445 25 I HA 0.053 4.223 4.170 0.000 0.000 0.288 25 I C 2.312 178.446 176.117 0.029 0.000 1.198 25 I CA 1.361 62.649 61.300 -0.020 0.000 1.417 25 I CB -1.130 36.837 38.000 -0.055 0.000 1.205 25 I HN 0.199 nan 8.210 nan 0.000 0.448 26 G N 1.603 110.439 108.800 0.060 0.000 2.553 26 G HA2 -0.361 3.599 3.960 0.000 0.000 0.218 26 G HA3 -0.361 3.599 3.960 0.000 0.000 0.218 26 G C 1.631 176.604 174.900 0.122 0.000 1.195 26 G CA 0.933 46.084 45.100 0.086 0.000 0.779 26 G HN 0.292 nan 8.290 nan 0.000 0.577 27 F N 2.026 121.973 119.950 -0.005 0.000 2.250 27 F HA -0.020 4.507 4.527 -0.000 0.000 0.301 27 F C 2.475 178.271 175.800 -0.008 0.000 1.077 27 F CA 1.734 59.732 58.000 -0.004 0.000 1.348 27 F CB -0.167 38.829 39.000 -0.007 0.000 1.040 27 F HN 0.202 nan 8.300 nan 0.000 0.509 28 K N 0.523 120.865 120.400 -0.097 0.000 2.097 28 K HA -0.101 4.219 4.320 0.000 0.000 0.205 28 K C 1.944 178.411 176.600 -0.222 0.000 1.050 28 K CA 1.614 57.794 56.287 -0.179 0.000 0.938 28 K CB -0.477 32.001 32.500 -0.036 0.000 0.718 28 K HN 0.425 nan 8.250 nan 0.000 0.442 29 L N 0.083 121.204 121.223 -0.170 0.000 2.093 29 L HA -0.129 4.211 4.340 0.000 0.000 0.208 29 L C 1.976 178.759 176.870 -0.146 0.000 1.085 29 L CA 0.437 55.116 54.840 -0.269 0.000 0.755 29 L CB -0.462 41.547 42.059 -0.084 0.000 0.904 29 L HN 0.138 nan 8.230 nan 0.000 0.435 30 L N -0.578 120.584 121.223 -0.101 0.000 2.127 30 L HA -0.203 4.137 4.340 0.000 0.000 0.211 30 L C 2.565 179.356 176.870 -0.132 0.000 1.089 30 L CA 1.520 56.323 54.840 -0.062 0.000 0.757 30 L CB -0.907 41.131 42.059 -0.035 0.000 0.899 30 L HN 0.152 nan 8.230 nan 0.000 0.434 31 S N 0.004 115.534 115.700 -0.284 0.000 2.311 31 S HA -0.026 4.444 4.470 0.000 0.000 0.209 31 S C 1.395 175.913 174.600 -0.136 0.000 1.029 31 S CA 0.877 58.927 58.200 -0.251 0.000 0.968 31 S CB -0.470 62.514 63.200 -0.358 0.000 0.946 31 S HN 0.403 nan 8.310 nan 0.000 0.450 32 L N -0.721 120.390 121.223 -0.187 0.000 2.762 32 L HA 0.368 4.708 4.340 0.000 0.000 0.250 32 L C 0.297 177.178 176.870 0.018 0.000 1.160 32 L CA 0.977 55.729 54.840 -0.146 0.000 0.951 32 L CB -1.182 40.727 42.059 -0.250 0.000 1.148 32 L HN 0.083 nan 8.230 nan 0.000 0.424 33 F N 0.018 119.926 119.950 -0.070 0.000 2.915 33 F HA 0.303 4.830 4.527 -0.000 0.000 0.347 33 F C 0.978 176.753 175.800 -0.042 0.000 1.104 33 F CA -1.225 56.743 58.000 -0.052 0.000 1.126 33 F CB 0.104 39.079 39.000 -0.041 0.000 1.145 33 F HN 0.113 nan 8.300 nan 0.000 0.541 34 K N 1.045 121.524 120.400 0.132 0.000 3.010 34 K HA -0.234 4.086 4.320 0.000 0.000 0.255 34 K C 1.136 177.770 176.600 0.057 0.000 0.929 34 K CA 0.234 56.557 56.287 0.061 0.000 0.687 34 K CB -1.612 30.913 32.500 0.042 0.000 1.304 34 K HN 0.340 nan 8.250 nan 0.000 0.479 35 L N -0.935 120.338 121.223 0.084 0.000 2.141 35 L HA -0.162 4.178 4.340 0.000 0.000 0.209 35 L C 2.600 179.491 176.870 0.034 0.000 1.094 35 L CA 1.856 56.731 54.840 0.058 0.000 0.763 35 L CB -0.487 41.626 42.059 0.090 0.000 0.908 35 L HN 0.384 nan 8.230 nan 0.000 0.437 36 T N -0.989 113.588 114.554 0.038 0.000 3.007 36 T HA -0.169 4.181 4.350 0.000 0.000 0.270 36 T C 1.621 176.335 174.700 0.024 0.000 1.107 36 T CA 1.124 63.245 62.100 0.034 0.000 1.118 36 T CB -0.033 68.863 68.868 0.046 0.000 0.889 36 T HN 0.233 nan 8.240 nan 0.000 0.506 37 E N 0.715 120.927 120.200 0.019 0.000 2.204 37 E HA -0.001 4.349 4.350 0.000 0.000 0.195 37 E C 0.974 177.578 176.600 0.007 0.000 0.990 37 E CA 0.670 57.078 56.400 0.013 0.000 0.821 37 E CB -0.143 29.564 29.700 0.012 0.000 0.750 37 E HN 0.465 nan 8.360 nan 0.000 0.477 38 T N 0.413 114.969 114.554 0.002 0.000 2.748 38 T HA 0.016 4.366 4.350 0.000 0.000 0.304 38 T C 0.186 174.884 174.700 -0.005 0.000 1.041 38 T CA 0.086 62.182 62.100 -0.006 0.000 1.033 38 T CB 0.365 69.222 68.868 -0.018 0.000 0.995 38 T HN -0.048 nan 8.240 nan 0.000 0.536 39 D N 0.594 120.989 120.400 -0.009 0.000 2.538 39 D HA 0.146 4.786 4.640 0.000 0.000 0.231 39 D C 0.041 176.333 176.300 -0.013 0.000 1.229 39 D CA -0.168 53.828 54.000 -0.007 0.000 0.828 39 D CB 0.357 41.155 40.800 -0.003 0.000 1.035 39 D HN 0.264 nan 8.370 nan 0.000 0.495 40 Q N 0.454 120.241 119.800 -0.022 0.000 2.230 40 Q HA 0.266 4.606 4.340 0.000 0.000 0.248 40 Q C 0.338 176.319 176.000 -0.031 0.000 0.915 40 Q CA -0.536 55.247 55.803 -0.033 0.000 0.900 40 Q CB 1.884 30.590 28.738 -0.054 0.000 1.229 40 Q HN 0.100 nan 8.270 nan 0.000 0.439 41 R N 2.148 122.629 120.500 -0.031 0.000 2.501 41 R HA 0.022 4.362 4.340 0.000 0.000 0.319 41 R C -0.489 175.793 176.300 -0.029 0.000 0.913 41 R CA 0.565 56.650 56.100 -0.025 0.000 1.104 41 R CB -0.122 30.163 30.300 -0.025 0.000 0.901 41 R HN 0.481 nan 8.270 nan 0.000 0.407 42 I N 2.938 123.499 120.570 -0.015 0.000 2.569 42 I HA 0.283 4.453 4.170 0.000 0.000 0.296 42 I C -0.281 175.835 176.117 -0.001 0.000 1.028 42 I CA -0.744 60.549 61.300 -0.011 0.000 1.082 42 I CB 2.570 40.571 38.000 0.001 0.000 1.264 42 I HN 0.536 nan 8.210 nan 0.000 0.429 43 T N 6.107 120.661 114.554 -0.000 0.000 2.928 43 T HA 0.639 4.989 4.350 0.000 0.000 0.296 43 T C -0.702 174.005 174.700 0.013 0.000 1.000 43 T CA -0.308 61.795 62.100 0.005 0.000 0.989 43 T CB 1.368 70.236 68.868 0.000 0.000 1.005 43 T HN 0.164 nan 8.240 nan 0.000 0.442 44 I N 2.038 122.618 120.570 0.018 0.000 2.569 44 I HA 0.683 4.853 4.170 0.000 0.000 0.296 44 I C 0.499 176.625 176.117 0.013 0.000 1.028 44 I CA -0.454 60.861 61.300 0.026 0.000 1.082 44 I CB 2.188 40.217 38.000 0.047 0.000 1.264 44 I HN 0.737 nan 8.210 nan 0.000 0.429 45 G N 6.214 115.021 108.800 0.011 0.000 2.644 45 G HA2 0.709 4.669 3.960 0.000 0.000 0.300 45 G HA3 0.709 4.669 3.960 0.000 0.000 0.300 45 G C -1.116 173.785 174.900 0.003 0.000 1.395 45 G CA -0.413 44.688 45.100 0.001 0.000 0.964 45 G HN 0.420 nan 8.290 nan 0.000 0.511 46 L N 2.300 123.521 121.223 -0.003 0.000 2.322 46 L HA 0.418 4.758 4.340 0.000 0.000 0.281 46 L C 0.017 176.880 176.870 -0.011 0.000 1.014 46 L CA -1.059 53.779 54.840 -0.003 0.000 0.815 46 L CB 1.533 43.584 42.059 -0.014 0.000 1.247 46 L HN 0.585 nan 8.230 nan 0.000 0.421 47 N N 2.706 121.402 118.700 -0.006 0.000 2.727 47 N HA -0.159 4.581 4.740 0.000 0.000 0.251 47 N C -0.870 174.634 175.510 -0.010 0.000 1.040 47 N CA 0.647 53.692 53.050 -0.008 0.000 0.712 47 N CB -1.041 37.439 38.487 -0.013 0.000 0.912 47 N HN 0.467 nan 8.380 nan 0.000 0.545 48 L N 0.737 121.953 121.223 -0.012 0.000 2.379 48 L HA 0.506 4.846 4.340 0.000 0.000 0.269 48 L C -1.579 175.283 176.870 -0.013 0.000 1.084 48 L CA -1.694 53.137 54.840 -0.015 0.000 0.802 48 L CB 0.837 42.883 42.059 -0.022 0.000 1.175 48 L HN -0.080 nan 8.230 nan 0.000 0.448 49 P HA 0.029 nan 4.420 nan 0.000 0.281 49 P C -0.218 177.079 177.300 -0.005 0.000 1.252 49 P CA -0.175 62.923 63.100 -0.003 0.000 0.778 49 P CB 1.659 33.358 31.700 -0.001 0.000 0.895 50 S N 1.926 117.630 115.700 0.007 0.000 2.540 50 S HA 0.356 4.826 4.470 0.000 0.000 0.218 50 S C 1.193 175.819 174.600 0.043 0.000 0.977 50 S CA 0.574 58.785 58.200 0.019 0.000 0.918 50 S CB -0.743 62.484 63.200 0.045 0.000 0.806 50 S HN 0.791 nan 8.310 nan 0.000 0.496 51 G N 2.489 111.307 108.800 0.030 0.000 3.226 51 G HA2 -0.326 3.634 3.960 0.000 0.000 0.270 51 G HA3 -0.326 3.634 3.960 0.000 0.000 0.270 51 G C 0.517 175.435 174.900 0.031 0.000 1.592 51 G CA 0.333 45.452 45.100 0.031 0.000 1.055 51 G HN 0.645 nan 8.290 nan 0.000 0.582 52 E N 0.468 120.691 120.200 0.037 0.000 2.474 52 E HA 0.420 4.770 4.350 0.000 0.000 0.194 52 E C 1.778 178.399 176.600 0.035 0.000 1.041 52 E CA 0.714 57.132 56.400 0.030 0.000 0.874 52 E CB 0.070 29.786 29.700 0.026 0.000 0.914 52 E HN 0.403 nan 8.360 nan 0.000 0.498 53 M N 1.287 120.918 119.600 0.051 0.000 2.631 53 M HA 0.332 4.812 4.480 0.000 0.000 0.241 53 M C 1.117 177.444 176.300 0.044 0.000 1.255 53 M CA 0.456 55.790 55.300 0.058 0.000 0.983 53 M CB 0.336 33.000 32.600 0.107 0.000 1.580 53 M HN 0.339 nan 8.290 nan 0.000 0.464 54 G N 1.215 110.033 108.800 0.030 0.000 2.815 54 G HA2 -0.296 3.664 3.960 0.000 0.000 0.326 54 G HA3 -0.296 3.664 3.960 0.000 0.000 0.326 54 G C 0.373 175.284 174.900 0.018 0.000 1.191 54 G CA 0.232 45.344 45.100 0.020 0.000 0.965 54 G HN 0.455 nan 8.290 nan 0.000 0.564 55 R N 0.714 121.224 120.500 0.016 0.000 2.807 55 R HA 0.652 4.992 4.340 0.000 0.000 0.276 55 R C -0.036 176.272 176.300 0.013 0.000 0.979 55 R CA -0.368 55.738 56.100 0.009 0.000 0.928 55 R CB 2.153 32.455 30.300 0.003 0.000 1.191 55 R HN 0.872 nan 8.270 nan 0.000 0.471 56 K N 0.186 120.587 120.400 0.001 0.000 2.439 56 K HA 0.479 4.799 4.320 0.000 0.000 0.260 56 K C -1.361 175.235 176.600 -0.006 0.000 1.032 56 K CA -0.993 55.294 56.287 -0.001 0.000 0.882 56 K CB 1.960 34.441 32.500 -0.032 0.000 1.420 56 K HN 0.246 nan 8.250 nan 0.000 0.455 57 D N 0.563 120.964 120.400 0.002 0.000 2.419 57 D HA 0.525 5.165 4.640 0.000 0.000 0.234 57 D C -1.123 175.179 176.300 0.003 0.000 1.014 57 D CA -0.490 53.516 54.000 0.010 0.000 0.919 57 D CB 2.212 43.032 40.800 0.033 0.000 1.366 57 D HN 0.486 nan 8.370 nan 0.000 0.490 58 L N 1.404 122.631 121.223 0.008 0.000 2.526 58 L HA 0.495 4.835 4.340 0.000 0.000 0.263 58 L C -1.595 175.287 176.870 0.019 0.000 0.943 58 L CA -0.497 54.345 54.840 0.002 0.000 0.859 58 L CB 1.588 43.630 42.059 -0.027 0.000 1.313 58 L HN 0.329 nan 8.230 nan 0.000 0.406 59 I N 3.818 124.406 120.570 0.029 0.000 2.603 59 I HA 0.498 4.668 4.170 0.000 0.000 0.300 59 I C -0.714 175.410 176.117 0.012 0.000 1.017 59 I CA -0.776 60.543 61.300 0.031 0.000 1.098 59 I CB 2.123 40.156 38.000 0.054 0.000 1.279 59 I HN 0.459 nan 8.210 nan 0.000 0.437 60 K N 6.368 126.767 120.400 -0.001 0.000 2.578 60 K HA 0.537 4.857 4.320 0.000 0.000 0.250 60 K C -1.434 175.140 176.600 -0.044 0.000 0.955 60 K CA -0.617 55.655 56.287 -0.026 0.000 0.825 60 K CB 2.228 34.715 32.500 -0.022 0.000 1.151 60 K HN 0.439 nan 8.250 nan 0.000 0.432 61 I N 0.718 121.238 120.570 -0.083 0.000 2.382 61 I HA 0.372 4.542 4.170 0.000 0.000 0.286 61 I C -0.058 175.959 176.117 -0.167 0.000 1.002 61 I CA -0.924 60.312 61.300 -0.107 0.000 1.135 61 I CB 1.138 39.071 38.000 -0.111 0.000 1.288 61 I HN 0.526 nan 8.210 nan 0.000 0.448 62 E N 5.882 126.002 120.200 -0.134 0.000 2.376 62 E HA 0.104 4.454 4.350 0.000 0.000 0.266 62 E C 0.071 176.559 176.600 -0.187 0.000 1.009 62 E CA 0.474 56.783 56.400 -0.151 0.000 0.902 62 E CB 0.238 29.879 29.700 -0.099 0.000 0.972 62 E HN 0.522 nan 8.360 nan 0.000 0.439 63 N N 2.479 121.040 118.700 -0.233 0.000 2.705 63 N HA -0.191 4.549 4.740 0.000 0.000 0.255 63 N C -1.183 174.156 175.510 -0.284 0.000 1.008 63 N CA 1.439 54.358 53.050 -0.218 0.000 0.742 63 N CB -1.374 37.060 38.487 -0.088 0.000 0.906 63 N HN 0.376 nan 8.380 nan 0.000 0.541 64 T N 0.050 114.263 114.554 -0.570 0.000 2.923 64 T HA 0.710 5.060 4.350 0.000 0.000 0.311 64 T C -0.786 173.426 174.700 -0.813 0.000 1.183 64 T CA -0.473 61.355 62.100 -0.454 0.000 1.020 64 T CB 1.388 70.109 68.868 -0.245 0.000 1.165 64 T HN 0.081 nan 8.240 nan 0.000 0.482 65 F N 1.181 121.106 119.950 -0.042 0.000 2.569 65 F HA 0.560 5.088 4.527 0.000 0.000 0.312 65 F C -0.299 175.459 175.800 -0.069 0.000 1.109 65 F CA -1.134 56.837 58.000 -0.047 0.000 0.919 65 F CB 1.345 40.321 39.000 -0.040 0.000 1.211 65 F HN 0.260 nan 8.300 nan 0.000 0.446 66 L N 2.320 123.595 121.223 0.088 0.000 2.395 66 L HA 0.381 4.721 4.340 0.000 0.000 0.269 66 L C 0.530 177.381 176.870 -0.032 0.000 1.133 66 L CA -0.615 54.201 54.840 -0.040 0.000 0.812 66 L CB 1.209 43.211 42.059 -0.096 0.000 1.125 66 L HN 0.769 nan 8.230 nan 0.000 0.452 67 S N 0.457 116.100 115.700 -0.094 0.000 2.576 67 S HA 0.024 4.494 4.470 0.000 0.000 0.276 67 S C 0.870 175.429 174.600 -0.068 0.000 1.339 67 S CA -0.548 57.609 58.200 -0.070 0.000 1.039 67 S CB 1.313 64.461 63.200 -0.086 0.000 0.902 67 S HN 0.748 nan 8.310 nan 0.000 0.516 68 E N 1.270 121.446 120.200 -0.040 0.000 2.114 68 E HA -0.247 4.103 4.350 0.000 0.000 0.199 68 E C 0.911 177.495 176.600 -0.028 0.000 1.008 68 E CA 1.806 58.190 56.400 -0.026 0.000 0.810 68 E CB -0.116 29.573 29.700 -0.019 0.000 0.739 68 E HN 0.768 nan 8.360 nan 0.000 0.456 69 D N -0.291 120.088 120.400 -0.035 0.000 2.378 69 D HA -0.106 4.534 4.640 0.000 0.000 0.222 69 D C 1.468 177.749 176.300 -0.032 0.000 0.980 69 D CA 0.667 54.653 54.000 -0.023 0.000 0.907 69 D CB 0.130 40.920 40.800 -0.017 0.000 0.899 69 D HN 0.372 nan 8.370 nan 0.000 0.527 70 Q N -0.390 119.351 119.800 -0.099 0.000 2.339 70 Q HA 0.004 4.344 4.340 0.000 0.000 0.205 70 Q C 2.136 178.134 176.000 -0.004 0.000 0.925 70 Q CA 0.273 55.964 55.803 -0.188 0.000 0.898 70 Q CB 0.724 29.109 28.738 -0.589 0.000 1.013 70 Q HN 0.113 nan 8.270 nan 0.000 0.504 71 V N 0.485 120.395 119.914 -0.007 0.000 2.951 71 V HA -0.143 3.977 4.120 0.000 0.000 0.255 71 V C 1.289 177.413 176.094 0.049 0.000 1.088 71 V CA 1.668 63.995 62.300 0.044 0.000 1.109 71 V CB -0.194 31.645 31.823 0.026 0.000 0.724 71 V HN 0.280 nan 8.190 nan 0.000 0.471 72 D N -0.248 120.170 120.400 0.031 0.000 2.213 72 D HA -0.107 4.533 4.640 0.000 0.000 0.205 72 D C 2.254 178.578 176.300 0.041 0.000 0.961 72 D CA 0.859 54.876 54.000 0.027 0.000 0.853 72 D CB 0.133 40.941 40.800 0.013 0.000 0.967 72 D HN 0.408 nan 8.370 nan 0.000 0.496 73 Q N -0.651 119.191 119.800 0.071 0.000 2.269 73 Q HA 0.027 4.367 4.340 0.000 0.000 0.201 73 Q C 1.613 177.684 176.000 0.118 0.000 0.946 73 Q CA 0.184 56.038 55.803 0.085 0.000 0.877 73 Q CB 0.271 29.113 28.738 0.173 0.000 0.963 73 Q HN 0.239 nan 8.270 nan 0.000 0.472 74 L N 0.329 121.659 121.223 0.178 0.000 2.217 74 L HA -0.035 4.305 4.340 0.000 0.000 0.211 74 L C 2.097 179.041 176.870 0.123 0.000 1.107 74 L CA 1.349 56.306 54.840 0.195 0.000 0.783 74 L CB -0.632 41.542 42.059 0.193 0.000 0.919 74 L HN 0.114 nan 8.230 nan 0.000 0.442 75 A N -1.166 121.698 122.820 0.072 0.000 2.024 75 A HA -0.164 4.156 4.320 0.000 0.000 0.220 75 A C 1.995 179.575 177.584 -0.006 0.000 1.164 75 A CA 1.745 53.800 52.037 0.030 0.000 0.643 75 A CB -0.494 18.513 19.000 0.012 0.000 0.806 75 A HN 0.385 nan 8.150 nan 0.000 0.451 76 L N -3.236 117.987 121.223 -0.001 0.000 2.354 76 L HA 0.143 4.483 4.340 0.000 0.000 0.212 76 L C 1.929 178.867 176.870 0.113 0.000 1.091 76 L CA 1.021 55.810 54.840 -0.084 0.000 0.828 76 L CB -0.501 41.505 42.059 -0.088 0.000 0.973 76 L HN 0.387 nan 8.230 nan 0.000 0.461 77 Y N -0.352 119.909 120.300 -0.065 0.000 2.509 77 Y HA 0.547 5.097 4.550 -0.000 0.000 0.270 77 Y C 0.964 176.857 175.900 -0.012 0.000 1.103 77 Y CA -0.369 57.708 58.100 -0.038 0.000 1.278 77 Y CB 0.393 38.810 38.460 -0.072 0.000 1.087 77 Y HN 0.003 nan 8.280 nan 0.000 0.542 78 A N 0.131 123.023 122.820 0.119 0.000 3.200 78 A HA 0.306 4.626 4.320 0.000 0.000 0.274 78 A C -2.120 175.505 177.584 0.068 0.000 1.220 78 A CA -0.637 51.444 52.037 0.074 0.000 0.904 78 A CB -0.053 19.001 19.000 0.090 0.000 1.415 78 A HN -0.035 nan 8.150 nan 0.000 0.630 79 P HA -0.235 nan 4.420 nan 0.000 0.219 79 P C 1.098 178.416 177.300 0.029 0.000 1.146 79 P CA 1.450 64.568 63.100 0.030 0.000 0.808 79 P CB 0.235 31.942 31.700 0.012 0.000 0.779 80 Q N -0.277 119.542 119.800 0.033 0.000 2.425 80 Q HA 0.162 4.502 4.340 0.000 0.000 0.204 80 Q C 0.922 176.953 176.000 0.052 0.000 0.933 80 Q CA 0.146 55.962 55.803 0.022 0.000 0.939 80 Q CB -0.883 27.867 28.738 0.020 0.000 1.044 80 Q HN 0.066 nan 8.270 nan 0.000 0.513 81 A N 1.341 124.211 122.820 0.084 0.000 2.429 81 A HA 0.377 4.697 4.320 0.000 0.000 0.242 81 A C -0.256 177.395 177.584 0.112 0.000 1.088 81 A CA 0.358 52.469 52.037 0.123 0.000 0.784 81 A CB 0.267 19.337 19.000 0.116 0.000 1.038 81 A HN 0.248 nan 8.150 nan 0.000 0.501 82 T N 0.957 115.600 114.554 0.147 0.000 2.906 82 T HA 0.401 4.751 4.350 0.000 0.000 0.302 82 T C -0.836 173.931 174.700 0.111 0.000 1.002 82 T CA -0.282 61.894 62.100 0.126 0.000 0.988 82 T CB 1.055 70.028 68.868 0.176 0.000 0.972 82 T HN 0.939 nan 8.240 nan 0.000 0.447 83 V N 5.357 125.324 119.914 0.088 0.000 2.364 83 V HA 0.506 4.626 4.120 0.000 0.000 0.272 83 V C -0.889 175.253 176.094 0.081 0.000 1.036 83 V CA -0.577 61.773 62.300 0.083 0.000 0.880 83 V CB 0.547 32.416 31.823 0.076 0.000 0.991 83 V HN 0.769 nan 8.190 nan 0.000 0.460 84 N N 6.790 125.541 118.700 0.085 0.000 2.417 84 N HA 0.459 5.199 4.740 0.000 0.000 0.274 84 N C -0.810 174.777 175.510 0.127 0.000 0.987 84 N CA -0.650 52.453 53.050 0.089 0.000 0.912 84 N CB 1.669 40.202 38.487 0.076 0.000 1.177 84 N HN 0.565 nan 8.380 nan 0.000 0.490 85 R N 2.083 122.674 120.500 0.151 0.000 2.316 85 R HA 0.379 4.719 4.340 0.000 0.000 0.314 85 R C 0.171 176.601 176.300 0.216 0.000 1.069 85 R CA -0.122 56.142 56.100 0.273 0.000 0.959 85 R CB 0.357 30.719 30.300 0.102 0.000 0.987 85 R HN 0.569 nan 8.270 nan 0.000 0.446 86 I N 1.982 122.715 120.570 0.272 0.000 2.441 86 I HA 0.245 4.415 4.170 0.000 0.000 0.295 86 I C 0.115 176.330 176.117 0.162 0.000 0.994 86 I CA -0.443 60.942 61.300 0.142 0.000 1.144 86 I CB 1.904 39.935 38.000 0.052 0.000 1.314 86 I HN 0.409 nan 8.210 nan 0.000 0.445 87 D N 5.670 126.126 120.400 0.094 0.000 2.857 87 D HA 0.116 4.756 4.640 0.000 0.000 0.227 87 D C -0.102 176.233 176.300 0.058 0.000 1.192 87 D CA -0.450 53.596 54.000 0.077 0.000 0.857 87 D CB 1.971 42.813 40.800 0.071 0.000 1.645 87 D HN 0.720 nan 8.370 nan 0.000 0.482 88 N N 3.199 121.925 118.700 0.042 0.000 2.702 88 N HA -0.300 4.440 4.740 0.000 0.000 0.255 88 N C -1.187 174.526 175.510 0.338 0.000 0.983 88 N CA 0.611 53.761 53.050 0.167 0.000 0.768 88 N CB -1.188 37.394 38.487 0.159 0.000 0.918 88 N HN 0.435 nan 8.380 nan 0.000 0.540 89 Y N -2.346 117.976 120.300 0.035 0.000 2.535 89 Y HA -0.340 4.210 4.550 0.000 0.000 0.023 89 Y C 0.445 176.360 175.900 0.024 0.000 1.731 89 Y CA 1.244 59.361 58.100 0.027 0.000 1.399 89 Y CB -1.142 37.330 38.460 0.020 0.000 2.046 89 Y HN 0.717 nan 8.280 nan 0.000 0.258 90 E N -1.320 118.965 120.200 0.142 0.000 8.039 90 E HA 0.000 4.350 4.350 0.000 0.000 0.466 90 E C -0.453 176.189 176.600 0.070 0.000 0.756 90 E CA 0.403 56.857 56.400 0.089 0.000 1.317 90 E CB -0.935 28.810 29.700 0.074 0.000 0.985 90 E HN 0.894 nan 8.360 nan 0.000 0.302 91 V N 1.477 121.426 119.914 0.058 0.000 3.708 91 V HA 0.106 4.226 4.120 0.000 0.000 0.296 91 V C 1.781 177.904 176.094 0.049 0.000 1.174 91 V CA 0.911 63.245 62.300 0.057 0.000 1.296 91 V CB 0.331 32.184 31.823 0.049 0.000 1.086 91 V HN 1.420 nan 8.190 nan 0.000 0.502 92 V N -3.448 116.491 119.914 0.042 0.000 4.217 92 V HA 0.474 4.594 4.120 0.000 0.000 0.321 92 V C 0.343 176.443 176.094 0.009 0.000 1.783 92 V CA 0.285 62.599 62.300 0.022 0.000 1.458 92 V CB -0.199 31.634 31.823 0.017 0.000 1.027 92 V HN 1.464 nan 8.190 nan 0.000 0.368 93 G N 1.151 109.964 108.800 0.022 0.000 3.298 93 G HA2 0.421 4.381 3.960 0.000 0.000 0.303 93 G HA3 0.421 4.381 3.960 0.000 0.000 0.303 93 G C -0.928 173.992 174.900 0.033 0.000 1.668 93 G CA -0.350 44.758 45.100 0.012 0.000 0.733 93 G HN 0.132 nan 8.290 nan 0.000 0.453 94 K N 1.945 122.363 120.400 0.031 0.000 2.268 94 K HA 0.489 4.809 4.320 0.000 0.000 0.276 94 K C 0.170 176.788 176.600 0.030 0.000 1.080 94 K CA -0.175 56.135 56.287 0.039 0.000 0.910 94 K CB 0.851 33.374 32.500 0.038 0.000 1.163 94 K HN 0.536 nan 8.250 nan 0.000 0.465 95 S N 3.294 119.014 115.700 0.035 0.000 2.689 95 S HA 0.687 5.157 4.470 0.000 0.000 0.306 95 S C -0.608 174.011 174.600 0.030 0.000 1.104 95 S CA -1.007 57.209 58.200 0.026 0.000 0.973 95 S CB 2.307 65.520 63.200 0.022 0.000 1.121 95 S HN 0.546 nan 8.310 nan 0.000 0.523 96 R N 1.617 122.131 120.500 0.022 0.000 2.513 96 R HA 0.540 4.880 4.340 0.000 0.000 0.301 96 R C -2.943 173.371 176.300 0.023 0.000 0.968 96 R CA -2.036 54.078 56.100 0.023 0.000 0.872 96 R CB 1.027 31.333 30.300 0.010 0.000 1.177 96 R HN 0.611 nan 8.270 nan 0.000 0.444 97 P HA 0.032 nan 4.420 nan 0.000 0.260 97 P C -0.947 176.365 177.300 0.020 0.000 1.185 97 P CA 0.249 63.367 63.100 0.031 0.000 0.763 97 P CB 0.686 32.415 31.700 0.048 0.000 0.776 98 S N 3.355 119.064 115.700 0.015 0.000 2.508 98 S HA 0.302 4.772 4.470 0.000 0.000 0.284 98 S C 0.499 175.104 174.600 0.008 0.000 1.192 98 S CA -0.806 57.399 58.200 0.009 0.000 1.070 98 S CB 0.828 64.032 63.200 0.006 0.000 1.004 98 S HN 0.405 nan 8.310 nan 0.000 0.493 99 L N 5.227 126.452 121.223 0.004 0.000 2.513 99 L HA 0.174 4.514 4.340 0.000 0.000 0.272 99 L C -1.466 175.408 176.870 0.006 0.000 1.187 99 L CA -1.138 53.702 54.840 0.001 0.000 0.895 99 L CB 0.461 42.519 42.059 -0.001 0.000 1.147 99 L HN 0.460 nan 8.230 nan 0.000 0.483 100 P HA 0.154 nan 4.420 nan 0.000 0.293 100 P C -0.268 177.042 177.300 0.018 0.000 1.304 100 P CA -0.379 62.729 63.100 0.013 0.000 0.767 100 P CB 1.002 32.713 31.700 0.018 0.000 1.247 101 E N -0.845 119.366 120.200 0.019 0.000 2.201 101 E HA 0.043 4.393 4.350 0.000 0.000 0.193 101 E C 0.694 177.316 176.600 0.036 0.000 0.957 101 E CA 0.410 56.822 56.400 0.022 0.000 0.858 101 E CB 0.225 29.932 29.700 0.012 0.000 0.816 101 E HN 0.434 nan 8.360 nan 0.000 0.475 102 R N 0.284 120.808 120.500 0.040 0.000 2.707 102 R HA 0.495 4.835 4.340 0.000 0.000 0.272 102 R C -1.314 175.033 176.300 0.077 0.000 1.011 102 R CA -0.762 55.377 56.100 0.066 0.000 0.893 102 R CB 1.285 31.610 30.300 0.041 0.000 1.233 102 R HN -0.160 nan 8.270 nan 0.000 0.464 103 I N 1.790 122.440 120.570 0.133 0.000 2.474 103 I HA 0.410 4.580 4.170 0.000 0.000 0.294 103 I C -0.980 175.246 176.117 0.181 0.000 1.005 103 I CA -0.679 60.701 61.300 0.134 0.000 1.113 103 I CB 1.902 39.973 38.000 0.118 0.000 1.289 103 I HN 0.692 nan 8.210 nan 0.000 0.436 104 D N 4.139 124.612 120.400 0.123 0.000 2.575 104 D HA 0.529 5.169 4.640 0.000 0.000 0.236 104 D C 0.281 176.646 176.300 0.108 0.000 1.075 104 D CA -0.203 53.866 54.000 0.116 0.000 0.860 104 D CB 1.461 42.300 40.800 0.064 0.000 1.475 104 D HN 0.568 nan 8.370 nan 0.000 0.474 105 N N -0.948 117.823 118.700 0.118 0.000 2.157 105 N HA -0.296 4.444 4.740 0.000 0.000 0.216 105 N C 1.314 176.881 175.510 0.095 0.000 0.367 105 N CA 1.954 55.060 53.050 0.093 0.000 4.226 105 N CB -1.095 37.429 38.487 0.062 0.000 0.776 105 N HN 0.326 nan 8.380 nan 0.000 0.227 106 V N -0.744 119.215 119.914 0.075 0.000 2.594 106 V HA 0.111 4.231 4.120 0.000 0.000 0.253 106 V C 0.982 177.092 176.094 0.028 0.000 1.069 106 V CA 1.292 63.614 62.300 0.037 0.000 1.082 106 V CB -0.615 31.211 31.823 0.005 0.000 0.680 106 V HN 0.300 nan 8.190 nan 0.000 0.469 107 L N 0.405 121.675 121.223 0.079 0.000 2.399 107 L HA 0.585 4.925 4.340 0.000 0.000 0.265 107 L C -0.511 176.479 176.870 0.200 0.000 1.089 107 L CA -0.618 54.245 54.840 0.039 0.000 0.802 107 L CB 1.685 43.628 42.059 -0.194 0.000 1.180 107 L HN -0.032 nan 8.230 nan 0.000 0.454 108 V N 0.870 120.857 119.914 0.122 0.000 2.443 108 V HA 0.108 4.228 4.120 0.000 0.000 0.293 108 V C -0.128 176.125 176.094 0.266 0.000 1.021 108 V CA -0.784 61.652 62.300 0.227 0.000 0.848 108 V CB 1.736 33.650 31.823 0.152 0.000 0.998 108 V HN 0.937 nan 8.190 nan 0.000 0.424 109 C N 9.443 129.025 119.300 0.470 0.000 2.517 109 C HA 0.129 4.589 4.460 0.000 0.000 0.403 109 C C 0.202 175.269 174.990 0.128 0.000 1.467 109 C CA -0.483 58.766 59.018 0.385 0.000 1.542 109 C CB 0.123 28.002 27.740 0.231 0.000 2.482 109 C HN 0.827 nan 8.230 nan 0.000 0.610 110 P HA -0.113 nan 4.420 nan 0.000 0.226 110 P C 0.176 177.380 177.300 -0.161 0.000 1.153 110 P CA 0.889 63.803 63.100 -0.310 0.000 0.777 110 P CB -0.224 31.088 31.700 -0.647 0.000 0.794 111 N N 1.211 119.877 118.700 -0.057 0.000 2.416 111 N HA -0.009 4.731 4.740 0.000 0.000 0.265 111 N C 1.182 176.862 175.510 0.282 0.000 1.195 111 N CA 0.257 53.418 53.050 0.186 0.000 0.943 111 N CB 0.256 38.961 38.487 0.364 0.000 1.115 111 N HN -0.061 nan 8.380 nan 0.000 0.481 112 S N 2.632 118.419 115.700 0.146 0.000 2.442 112 S HA -0.168 4.302 4.470 0.000 0.000 0.236 112 S C 1.139 175.831 174.600 0.153 0.000 1.007 112 S CA 0.829 59.062 58.200 0.055 0.000 0.965 112 S CB -0.268 62.912 63.200 -0.034 0.000 0.773 112 S HN 0.679 nan 8.310 nan 0.000 0.504 113 N N 0.370 119.168 118.700 0.164 0.000 2.378 113 N HA 0.178 4.918 4.740 0.000 0.000 0.243 113 N C -0.838 174.759 175.510 0.145 0.000 1.137 113 N CA -0.329 52.802 53.050 0.136 0.000 0.862 113 N CB 0.067 38.608 38.487 0.090 0.000 1.116 113 N HN 0.471 nan 8.380 nan 0.000 0.499 114 C N 0.551 119.975 119.300 0.207 0.000 2.325 114 C HA 0.333 4.793 4.460 0.000 0.000 0.347 114 C C 2.052 177.024 174.990 -0.030 0.000 1.263 114 C CA -0.902 58.150 59.018 0.056 0.000 1.806 114 C CB -1.268 26.440 27.740 -0.053 0.000 2.405 114 C HN 0.576 nan 8.230 nan 0.000 0.537 115 I N 5.177 125.711 120.570 -0.060 0.000 2.479 115 I HA -0.167 4.003 4.170 0.000 0.000 0.258 115 I C 2.517 178.493 176.117 -0.236 0.000 1.165 115 I CA 2.459 63.688 61.300 -0.118 0.000 1.422 115 I CB -0.010 37.905 38.000 -0.140 0.000 1.087 115 I HN 0.897 nan 8.210 nan 0.000 0.441 116 S N -0.737 114.744 115.700 -0.366 0.000 2.419 116 S HA -0.250 4.220 4.470 0.000 0.000 0.235 116 S C 2.026 176.457 174.600 -0.281 0.000 1.019 116 S CA 1.296 59.228 58.200 -0.446 0.000 0.982 116 S CB -0.791 62.177 63.200 -0.386 0.000 0.789 116 S HN 0.576 nan 8.310 nan 0.000 0.490 117 H N 2.204 121.233 119.070 -0.068 0.000 2.267 117 H HA 0.197 4.753 4.556 0.000 0.000 0.302 117 H C 2.847 178.147 175.328 -0.048 0.000 1.056 117 H CA 1.498 57.524 56.048 -0.036 0.000 1.269 117 H CB -1.268 28.484 29.762 -0.016 0.000 1.385 117 H HN 0.557 nan 8.280 nan 0.000 0.501 118 A N 1.666 124.542 122.820 0.094 0.000 1.986 118 A HA -0.146 4.174 4.320 0.000 0.000 0.220 118 A C 1.106 178.681 177.584 -0.015 0.000 1.171 118 A CA 1.208 53.262 52.037 0.027 0.000 0.640 118 A CB -0.133 18.876 19.000 0.016 0.000 0.811 118 A HN 0.320 nan 8.150 nan 0.000 0.451 119 E N -0.620 119.545 120.200 -0.058 0.000 2.232 119 E HA 0.332 4.682 4.350 0.000 0.000 0.265 119 E C -2.530 174.021 176.600 -0.081 0.000 1.001 119 E CA -2.222 54.130 56.400 -0.080 0.000 0.870 119 E CB 0.436 30.061 29.700 -0.125 0.000 1.175 119 E HN 0.105 nan 8.360 nan 0.000 0.407 120 P HA 0.085 nan 4.420 nan 0.000 0.231 120 P C -0.501 176.769 177.300 -0.049 0.000 1.811 120 P CA -0.013 63.061 63.100 -0.043 0.000 1.051 120 P CB -0.252 31.433 31.700 -0.025 0.000 1.951 121 V N -1.581 118.289 119.914 -0.073 0.000 3.007 121 V HA 0.599 4.719 4.120 0.000 0.000 0.311 121 V C -0.026 176.067 176.094 -0.001 0.000 1.120 121 V CA -1.035 61.236 62.300 -0.048 0.000 0.980 121 V CB 1.868 33.600 31.823 -0.151 0.000 1.033 121 V HN 0.077 nan 8.190 nan 0.000 0.429 122 S N 2.308 118.044 115.700 0.060 0.000 2.537 122 S HA 0.518 4.988 4.470 0.000 0.000 0.275 122 S C 0.526 175.201 174.600 0.126 0.000 1.272 122 S CA -0.174 58.072 58.200 0.075 0.000 1.050 122 S CB 1.094 64.333 63.200 0.065 0.000 0.961 122 S HN 1.341 nan 8.310 nan 0.000 0.496 123 S N 2.370 118.138 115.700 0.114 0.000 2.572 123 S HA 0.429 4.899 4.470 0.000 0.000 0.267 123 S C 0.091 174.717 174.600 0.042 0.000 1.361 123 S CA -0.579 57.682 58.200 0.102 0.000 1.009 123 S CB 0.763 64.100 63.200 0.228 0.000 0.888 123 S HN 0.651 nan 8.310 nan 0.000 0.553 124 S N 0.889 116.463 115.700 -0.209 0.000 2.605 124 S HA 0.619 5.089 4.470 0.000 0.000 0.279 124 S C -1.707 172.635 174.600 -0.430 0.000 1.166 124 S CA -0.808 57.291 58.200 -0.168 0.000 0.975 124 S CB -0.033 63.059 63.200 -0.181 0.000 1.111 124 S HN 0.573 nan 8.310 nan 0.000 0.465 125 F N 1.914 121.871 119.950 0.010 0.000 2.631 125 F HA 0.876 5.403 4.527 -0.000 0.000 0.328 125 F C 0.406 176.211 175.800 0.008 0.000 1.067 125 F CA -0.798 57.218 58.000 0.026 0.000 0.969 125 F CB 1.855 40.899 39.000 0.073 0.000 1.332 125 F HN 0.684 nan 8.300 nan 0.000 0.490 126 A N 0.973 123.915 122.820 0.203 0.000 2.318 126 A HA 0.728 5.048 4.320 0.000 0.000 0.317 126 A C -1.276 176.375 177.584 0.112 0.000 1.159 126 A CA -0.699 51.402 52.037 0.107 0.000 0.799 126 A CB 0.659 19.687 19.000 0.047 0.000 1.194 126 A HN 0.514 nan 8.150 nan 0.000 0.479 127 V N 2.824 122.787 119.914 0.082 0.000 2.461 127 V HA 0.531 4.651 4.120 0.000 0.000 0.275 127 V C 0.514 176.635 176.094 0.045 0.000 1.047 127 V CA -0.264 62.074 62.300 0.063 0.000 0.955 127 V CB 0.787 32.636 31.823 0.042 0.000 0.988 127 V HN 0.881 nan 8.190 nan 0.000 0.471 128 R N 3.703 124.232 120.500 0.047 0.000 2.518 128 R HA 0.291 4.631 4.340 0.000 0.000 0.296 128 R C -0.583 175.740 176.300 0.039 0.000 1.080 128 R CA -0.807 55.315 56.100 0.035 0.000 0.922 128 R CB 1.151 31.470 30.300 0.031 0.000 1.184 128 R HN 0.592 nan 8.270 nan 0.000 0.445 129 K N 4.854 125.273 120.400 0.031 0.000 2.402 129 K HA 0.049 4.369 4.320 0.000 0.000 0.285 129 K C -0.146 176.473 176.600 0.032 0.000 1.054 129 K CA 0.401 56.708 56.287 0.034 0.000 1.001 129 K CB 0.654 33.169 32.500 0.024 0.000 0.946 129 K HN 0.707 nan 8.250 nan 0.000 0.473 130 R N 2.637 123.160 120.500 0.040 0.000 1.177 130 R HA 0.276 4.616 4.340 0.000 0.000 0.084 130 R C 1.566 177.882 176.300 0.027 0.000 1.117 130 R CA 0.706 56.824 56.100 0.031 0.000 2.033 130 R CB -0.333 29.987 30.300 0.033 0.000 0.945 130 R HN 0.582 nan 8.270 nan 0.000 0.717 131 A N 0.434 123.269 122.820 0.025 0.000 1.849 131 A HA -0.258 4.062 4.320 0.000 0.000 0.217 131 A C 1.302 178.900 177.584 0.023 0.000 1.202 131 A CA 2.539 54.588 52.037 0.020 0.000 0.629 131 A CB -0.818 18.192 19.000 0.018 0.000 0.834 131 A HN 0.836 nan 8.150 nan 0.000 0.447 132 N N -2.102 116.616 118.700 0.030 0.000 2.160 132 N HA 0.068 4.808 4.740 0.000 0.000 0.242 132 N C 0.094 175.634 175.510 0.051 0.000 1.204 132 N CA 0.408 53.477 53.050 0.033 0.000 0.813 132 N CB 0.112 38.614 38.487 0.026 0.000 1.384 132 N HN 0.589 nan 8.380 nan 0.000 0.476 133 D N 1.139 121.575 120.400 0.060 0.000 2.432 133 D HA 0.252 4.892 4.640 0.000 0.000 0.258 133 D C -0.301 176.079 176.300 0.133 0.000 1.146 133 D CA -0.476 53.586 54.000 0.104 0.000 1.015 133 D CB 1.560 42.401 40.800 0.067 0.000 1.107 133 D HN 0.056 nan 8.370 nan 0.000 0.529 134 I N 0.085 120.806 120.570 0.253 0.000 2.392 134 I HA 0.449 4.619 4.170 0.000 0.000 0.295 134 I C 0.135 176.370 176.117 0.196 0.000 0.985 134 I CA -0.834 60.589 61.300 0.205 0.000 1.221 134 I CB 1.633 39.720 38.000 0.145 0.000 1.366 134 I HN 0.480 nan 8.210 nan 0.000 0.467 135 A N 7.129 130.023 122.820 0.124 0.000 2.350 135 A HA 0.902 5.222 4.320 0.000 0.000 0.324 135 A C -1.092 176.560 177.584 0.114 0.000 1.118 135 A CA -0.482 51.622 52.037 0.111 0.000 0.783 135 A CB 1.209 20.249 19.000 0.066 0.000 1.236 135 A HN 0.568 nan 8.150 nan 0.000 0.457 136 L N -0.397 120.915 121.223 0.148 0.000 2.438 136 L HA 0.685 5.025 4.340 0.000 0.000 0.270 136 L C -0.441 176.589 176.870 0.267 0.000 0.972 136 L CA -0.735 54.220 54.840 0.190 0.000 0.831 136 L CB 1.503 43.667 42.059 0.174 0.000 1.273 136 L HN 0.609 nan 8.230 nan 0.000 0.405 137 K N 1.745 122.269 120.400 0.206 0.000 2.156 137 K HA 0.523 4.843 4.320 0.000 0.000 0.271 137 K C -0.700 175.994 176.600 0.156 0.000 0.995 137 K CA -0.579 55.789 56.287 0.134 0.000 0.890 137 K CB 1.465 33.975 32.500 0.016 0.000 1.073 137 K HN 0.916 nan 8.250 nan 0.000 0.454 138 C N 4.304 123.669 119.300 0.108 0.000 2.637 138 C HA 0.090 4.550 4.460 0.000 0.000 0.418 138 C C 1.806 176.657 174.990 -0.233 0.000 1.319 138 C CA -0.031 58.878 59.018 -0.181 0.000 1.949 138 C CB -0.122 27.604 27.740 -0.023 0.000 2.639 138 C HN 1.054 nan 8.230 nan 0.000 0.594 139 K N 2.594 122.741 120.400 -0.422 0.000 2.217 139 K HA -0.080 4.240 4.320 0.000 0.000 0.202 139 K C 0.661 176.943 176.600 -0.530 0.000 1.051 139 K CA 1.828 57.825 56.287 -0.483 0.000 0.952 139 K CB -0.018 32.080 32.500 -0.670 0.000 0.736 139 K HN 0.881 nan 8.250 nan 0.000 0.453 140 Y N -0.282 119.927 120.300 -0.151 0.000 2.217 140 Y HA -0.080 4.471 4.550 0.000 0.000 0.286 140 Y C 2.619 178.481 175.900 -0.063 0.000 1.117 140 Y CA 0.735 58.774 58.100 -0.102 0.000 1.113 140 Y CB -0.706 37.683 38.460 -0.118 0.000 1.053 140 Y HN 0.274 nan 8.280 nan 0.000 0.501 141 C N 0.087 119.459 119.300 0.120 0.000 2.522 141 C HA 0.150 4.610 4.460 0.000 0.000 0.271 141 C C 0.952 175.964 174.990 0.037 0.000 1.425 141 C CA 0.131 59.200 59.018 0.085 0.000 1.751 141 C CB -1.338 26.475 27.740 0.122 0.000 1.775 141 C HN 0.691 nan 8.230 nan 0.000 0.557 142 E N -0.214 119.985 120.200 -0.002 0.000 3.370 142 E HA -0.220 4.130 4.350 0.000 0.000 0.291 142 E C -0.240 176.319 176.600 -0.068 0.000 0.916 142 E CA 0.868 57.245 56.400 -0.038 0.000 0.981 142 E CB -1.186 28.494 29.700 -0.034 0.000 1.498 142 E HN 0.785 nan 8.360 nan 0.000 0.452 143 K N 0.978 121.332 120.400 -0.078 0.000 2.144 143 K HA 0.379 4.699 4.320 0.000 0.000 0.270 143 K C 0.093 176.371 176.600 -0.535 0.000 1.005 143 K CA -0.128 55.989 56.287 -0.284 0.000 0.932 143 K CB 1.163 33.516 32.500 -0.245 0.000 1.021 143 K HN 0.060 nan 8.250 nan 0.000 0.462 144 E N 1.815 121.603 120.200 -0.686 0.000 2.195 144 E HA 0.428 4.778 4.350 0.000 0.000 0.271 144 E C -1.404 174.715 176.600 -0.801 0.000 0.923 144 E CA -0.611 55.472 56.400 -0.528 0.000 0.790 144 E CB 0.801 30.376 29.700 -0.208 0.000 1.155 144 E HN 0.262 nan 8.360 nan 0.000 0.402 145 F N 0.582 120.587 119.950 0.091 0.000 2.629 145 F HA 0.323 4.850 4.527 0.000 0.000 0.316 145 F C 0.146 175.970 175.800 0.040 0.000 1.081 145 F CA -1.064 56.972 58.000 0.059 0.000 0.954 145 F CB 1.791 40.829 39.000 0.062 0.000 1.337 145 F HN 0.244 nan 8.300 nan 0.000 0.474 146 S N 0.010 115.840 115.700 0.217 0.000 2.505 146 S HA 0.082 4.552 4.470 0.000 0.000 0.276 146 S C 1.078 175.712 174.600 0.056 0.000 1.274 146 S CA -0.280 57.974 58.200 0.091 0.000 1.053 146 S CB -0.137 63.074 63.200 0.018 0.000 0.919 146 S HN 0.794 nan 8.310 nan 0.000 0.490 147 H N 4.782 123.886 119.070 0.057 0.000 2.554 147 H HA -0.022 4.534 4.556 0.000 0.000 0.290 147 H C 1.274 176.612 175.328 0.016 0.000 1.058 147 H CA 2.008 58.070 56.048 0.023 0.000 1.224 147 H CB -0.196 29.581 29.762 0.025 0.000 1.359 147 H HN 0.573 nan 8.280 nan 0.000 0.589 148 N N 0.261 118.663 118.700 -0.497 0.000 2.250 148 N HA -0.064 4.676 4.740 0.000 0.000 0.181 148 N C 1.742 177.163 175.510 -0.148 0.000 1.017 148 N CA 1.366 54.186 53.050 -0.384 0.000 0.866 148 N CB 0.138 38.431 38.487 -0.324 0.000 0.985 148 N HN 0.361 nan 8.380 nan 0.000 0.429 149 V N 0.951 120.810 119.914 -0.092 0.000 2.591 149 V HA -0.053 4.067 4.120 0.000 0.000 0.249 149 V C 2.393 178.430 176.094 -0.094 0.000 1.053 149 V CA 0.761 63.022 62.300 -0.066 0.000 1.068 149 V CB -0.257 31.552 31.823 -0.023 0.000 0.689 149 V HN 0.006 nan 8.190 nan 0.000 0.462 150 V N 0.022 119.883 119.914 -0.088 0.000 2.667 150 V HA -0.062 4.058 4.120 0.000 0.000 0.252 150 V C 1.417 177.461 176.094 -0.084 0.000 1.065 150 V CA 1.021 63.236 62.300 -0.142 0.000 1.083 150 V CB -0.505 31.204 31.823 -0.190 0.000 0.692 150 V HN 0.450 nan 8.190 nan 0.000 0.468 151 L N 1.559 122.779 121.223 -0.005 0.000 2.533 151 L HA 0.410 4.750 4.340 0.000 0.000 0.239 151 L C 0.382 177.268 176.870 0.028 0.000 1.376 151 L CA 0.145 55.028 54.840 0.073 0.000 1.240 151 L CB -0.492 41.681 42.059 0.191 0.000 1.487 151 L HN 0.259 nan 8.230 nan 0.000 0.419 152 A N 1.262 124.078 122.820 -0.007 0.000 3.422 152 A HA 0.296 4.616 4.320 0.000 0.000 0.271 152 A C -0.057 177.517 177.584 -0.017 0.000 1.104 152 A CA -0.652 51.375 52.037 -0.016 0.000 0.899 152 A CB 0.035 19.013 19.000 -0.037 0.000 1.309 152 A HN 0.537 nan 8.150 nan 0.000 0.580 153 N N 0.000 118.699 118.700 -0.002 0.000 1.763 153 N HA 0.000 4.740 4.740 0.000 0.000 0.220 153 N CA 0.000 53.052 53.050 0.003 0.000 0.885 153 N CB 0.000 38.490 38.487 0.004 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667