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_G 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 0.000 176.057 176.300 -0.404 0.000 1.140 1 M CA 0.000 55.224 55.300 -0.127 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 T N -0.684 113.563 114.554 -0.512 0.000 2.738 2 T HA 0.518 4.868 4.350 -0.000 0.000 0.293 2 T C -0.251 174.038 174.700 -0.685 0.000 0.913 2 T CA 0.207 62.058 62.100 -0.415 0.000 1.103 2 T CB 0.634 69.383 68.868 -0.198 0.000 0.880 2 T HN 0.310 nan 8.240 nan 0.000 0.526 3 H N 1.507 120.585 119.070 0.013 0.000 2.942 3 H HA 0.557 5.113 4.556 -0.000 0.000 0.316 3 H C -1.098 174.233 175.328 0.006 0.000 1.323 3 H CA -1.129 54.924 56.048 0.009 0.000 1.144 3 H CB 1.967 31.734 29.762 0.009 0.000 1.866 3 H HN 0.659 nan 8.280 nan 0.000 0.545 4 D N 1.177 121.668 120.400 0.151 0.000 2.318 4 D HA -0.012 4.628 4.640 -0.000 0.000 0.233 4 D C -0.392 175.940 176.300 0.052 0.000 1.348 4 D CA -0.354 53.691 54.000 0.075 0.000 0.983 4 D CB 1.468 42.296 40.800 0.047 0.000 1.416 4 D HN 0.381 nan 8.370 nan 0.000 0.558 5 N N 2.248 120.974 118.700 0.044 0.000 2.878 5 N HA -0.050 4.690 4.740 -0.000 0.000 0.282 5 N C 0.266 175.788 175.510 0.021 0.000 1.284 5 N CA 0.178 53.244 53.050 0.025 0.000 1.053 5 N CB -0.263 38.238 38.487 0.023 0.000 1.382 5 N HN 0.429 nan 8.380 nan 0.000 0.529 6 K N -0.229 120.183 120.400 0.020 0.000 3.218 6 K HA -0.145 4.175 4.320 -0.000 0.000 0.276 6 K C -1.405 175.203 176.600 0.013 0.000 1.173 6 K CA 0.514 56.810 56.287 0.014 0.000 0.812 6 K CB -1.424 31.082 32.500 0.011 0.000 1.275 6 K HN 0.344 nan 8.250 nan 0.000 0.504 7 L N 1.864 123.097 121.223 0.017 0.000 2.518 7 L HA 0.219 4.559 4.340 -0.000 0.000 0.262 7 L C 0.015 176.890 176.870 0.008 0.000 0.982 7 L CA -0.637 54.209 54.840 0.011 0.000 0.873 7 L CB 1.689 43.758 42.059 0.016 0.000 1.198 7 L HN 0.184 nan 8.230 nan 0.000 0.427 8 Q N 3.386 123.185 119.800 -0.001 0.000 2.362 8 Q HA 0.191 4.531 4.340 -0.000 0.000 0.305 8 Q C -1.347 174.644 176.000 -0.014 0.000 1.120 8 Q CA 0.445 56.244 55.803 -0.006 0.000 1.011 8 Q CB 0.418 29.149 28.738 -0.011 0.000 1.048 8 Q HN 0.479 nan 8.270 nan 0.000 0.386 9 V N 4.697 124.604 119.914 -0.011 0.000 2.752 9 V HA 0.344 4.463 4.120 -0.000 0.000 0.302 9 V C -1.120 174.957 176.094 -0.028 0.000 1.133 9 V CA -0.767 61.521 62.300 -0.020 0.000 0.919 9 V CB 2.227 34.043 31.823 -0.012 0.000 1.026 9 V HN 0.819 nan 8.190 nan 0.000 0.429 10 E N 2.832 123.011 120.200 -0.035 0.000 2.361 10 E HA 0.644 4.994 4.350 -0.000 0.000 0.270 10 E C -0.448 176.130 176.600 -0.037 0.000 0.911 10 E CA -0.436 55.940 56.400 -0.040 0.000 0.818 10 E CB 2.338 32.020 29.700 -0.030 0.000 1.332 10 E HN 0.875 nan 8.360 nan 0.000 0.402 11 A N 3.687 126.487 122.820 -0.035 0.000 2.271 11 A HA 0.728 5.048 4.320 -0.000 0.000 0.288 11 A C 0.033 177.604 177.584 -0.022 0.000 1.094 11 A CA -0.287 51.733 52.037 -0.029 0.000 0.828 11 A CB 0.501 19.494 19.000 -0.011 0.000 1.091 11 A HN 0.582 nan 8.150 nan 0.000 0.493 12 I N -0.578 119.942 120.570 -0.084 0.000 3.573 12 I HA 0.350 4.520 4.170 -0.000 0.000 0.285 12 I C 1.483 177.333 176.117 -0.445 0.000 1.203 12 I CA -0.770 60.432 61.300 -0.164 0.000 1.033 12 I CB 1.100 39.002 38.000 -0.163 0.000 1.348 12 I HN 0.909 nan 8.210 nan 0.000 0.525 13 K N 1.102 121.038 120.400 -0.772 0.000 1.984 13 K HA -0.026 4.294 4.320 -0.000 0.000 0.209 13 K C 0.290 176.546 176.600 -0.573 0.000 1.046 13 K CA 1.274 56.747 56.287 -1.356 0.000 0.934 13 K CB 0.232 32.164 32.500 -0.946 0.000 0.717 13 K HN 0.662 nan 8.250 nan 0.000 0.438 14 R N -1.546 118.764 120.500 -0.317 0.000 2.626 14 R HA 0.550 4.890 4.340 -0.000 0.000 0.274 14 R C -0.628 175.565 176.300 -0.178 0.000 1.031 14 R CA -0.584 55.425 56.100 -0.152 0.000 0.898 14 R CB 2.030 32.307 30.300 -0.038 0.000 1.222 14 R HN 0.282 nan 8.270 nan 0.000 0.455 15 G N 0.770 109.426 108.800 -0.240 0.000 2.441 15 G HA2 0.221 4.181 3.960 -0.000 0.000 0.222 15 G HA3 0.221 4.181 3.960 -0.000 0.000 0.222 15 G C -1.465 173.109 174.900 -0.544 0.000 1.254 15 G CA -0.473 44.316 45.100 -0.518 0.000 0.959 15 G HN 0.605 nan 8.290 nan 0.000 0.474 16 T N -0.201 114.093 114.554 -0.434 0.000 2.887 16 T HA 0.664 5.014 4.350 -0.000 0.000 0.288 16 T C -0.978 173.642 174.700 -0.134 0.000 1.021 16 T CA -0.350 61.594 62.100 -0.261 0.000 1.000 16 T CB 2.004 70.727 68.868 -0.242 0.000 1.034 16 T HN 0.855 nan 8.240 nan 0.000 0.467 17 V N 3.749 123.621 119.914 -0.071 0.000 2.482 17 V HA 0.449 4.569 4.120 -0.000 0.000 0.295 17 V C -0.579 175.501 176.094 -0.023 0.000 1.026 17 V CA -0.722 61.549 62.300 -0.049 0.000 0.856 17 V CB 1.435 33.233 31.823 -0.043 0.000 1.001 17 V HN 0.782 nan 8.190 nan 0.000 0.424 18 I N 4.077 124.633 120.570 -0.024 0.000 2.310 18 I HA 0.387 4.557 4.170 -0.000 0.000 0.287 18 I C -0.207 175.881 176.117 -0.049 0.000 1.073 18 I CA -0.096 61.200 61.300 -0.007 0.000 1.216 18 I CB 1.009 39.017 38.000 0.013 0.000 1.415 18 I HN 0.513 nan 8.210 nan 0.000 0.480 19 D N 4.843 125.200 120.400 -0.071 0.000 2.387 19 D HA 0.230 4.870 4.640 -0.000 0.000 0.255 19 D C 0.655 176.851 176.300 -0.174 0.000 1.081 19 D CA 0.047 53.908 54.000 -0.230 0.000 0.994 19 D CB 0.706 41.276 40.800 -0.383 0.000 1.127 19 D HN 0.462 nan 8.370 nan 0.000 0.513 20 H N -0.118 118.947 119.070 -0.008 0.000 2.741 20 H HA -0.177 4.379 4.556 -0.000 0.000 0.305 20 H C -0.219 175.094 175.328 -0.025 0.000 1.169 20 H CA 0.436 56.476 56.048 -0.012 0.000 1.144 20 H CB -2.026 27.733 29.762 -0.005 0.000 1.397 20 H HN 0.337 nan 8.280 nan 0.000 0.409 21 I N 1.845 122.418 120.570 0.004 0.000 2.416 21 I HA 0.131 4.301 4.170 -0.000 0.000 0.288 21 I C -1.688 174.406 176.117 -0.039 0.000 1.051 21 I CA -1.628 59.652 61.300 -0.032 0.000 1.375 21 I CB 0.826 38.787 38.000 -0.064 0.000 1.407 21 I HN -0.185 nan 8.210 nan 0.000 0.516 22 P HA -0.018 nan 4.420 nan 0.000 0.266 22 P C -0.362 176.901 177.300 -0.062 0.000 1.193 22 P CA -0.122 62.946 63.100 -0.055 0.000 0.770 22 P CB 0.514 32.166 31.700 -0.080 0.000 0.836 23 A N 3.277 126.074 122.820 -0.038 0.000 2.520 23 A HA 0.041 4.361 4.320 -0.000 0.000 0.235 23 A C 0.762 178.324 177.584 -0.037 0.000 1.065 23 A CA 0.351 52.369 52.037 -0.032 0.000 0.764 23 A CB -0.449 18.539 19.000 -0.021 0.000 1.002 23 A HN 0.643 nan 8.150 nan 0.000 0.502 24 Q N -0.614 119.173 119.800 -0.021 0.000 2.424 24 Q HA -0.186 4.154 4.340 -0.000 0.000 0.234 24 Q C 0.581 176.577 176.000 -0.008 0.000 0.748 24 Q CA 1.779 57.581 55.803 -0.001 0.000 1.286 24 Q CB -2.000 26.736 28.738 -0.003 0.000 1.494 24 Q HN 0.852 nan 8.270 nan 0.000 0.683 25 I N -2.119 118.414 120.570 -0.062 0.000 4.124 25 I HA 0.052 4.222 4.170 -0.000 0.000 0.311 25 I C 2.118 178.175 176.117 -0.100 0.000 1.259 25 I CA 0.762 61.972 61.300 -0.149 0.000 1.315 25 I CB -0.069 37.726 38.000 -0.341 0.000 1.223 25 I HN 0.238 nan 8.210 nan 0.000 0.441 26 G N 1.783 110.551 108.800 -0.054 0.000 2.574 26 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.220 26 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.220 26 G C 1.541 176.452 174.900 0.017 0.000 1.173 26 G CA 1.058 46.141 45.100 -0.029 0.000 0.772 26 G HN 0.321 nan 8.290 nan 0.000 0.585 27 F N 1.582 121.491 119.950 -0.068 0.000 2.171 27 F HA 0.041 4.568 4.527 -0.000 0.000 0.300 27 F C 2.621 178.394 175.800 -0.046 0.000 1.090 27 F CA 1.654 59.625 58.000 -0.049 0.000 1.293 27 F CB -0.093 38.886 39.000 -0.035 0.000 1.013 27 F HN 0.085 nan 8.300 nan 0.000 0.486 28 K N -0.034 120.312 120.400 -0.090 0.000 2.211 28 K HA -0.067 4.253 4.320 -0.000 0.000 0.203 28 K C 2.015 178.502 176.600 -0.189 0.000 1.050 28 K CA 1.215 57.424 56.287 -0.130 0.000 0.945 28 K CB -0.188 32.361 32.500 0.083 0.000 0.732 28 K HN 0.343 nan 8.250 nan 0.000 0.451 29 L N 0.719 121.807 121.223 -0.226 0.000 2.217 29 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 29 L C 2.103 178.763 176.870 -0.350 0.000 1.107 29 L CA 0.626 55.223 54.840 -0.405 0.000 0.783 29 L CB -0.417 41.403 42.059 -0.397 0.000 0.919 29 L HN 0.178 nan 8.230 nan 0.000 0.442 30 L N -0.096 120.967 121.223 -0.267 0.000 2.042 30 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 30 L C 2.834 179.583 176.870 -0.200 0.000 1.076 30 L CA 1.835 56.549 54.840 -0.209 0.000 0.749 30 L CB -0.512 41.407 42.059 -0.232 0.000 0.893 30 L HN 0.422 nan 8.230 nan 0.000 0.432 31 S N -0.705 114.825 115.700 -0.282 0.000 2.421 31 S HA -0.091 4.378 4.470 -0.000 0.000 0.224 31 S C 1.879 176.419 174.600 -0.100 0.000 1.035 31 S CA 0.100 58.185 58.200 -0.191 0.000 0.953 31 S CB -0.567 62.487 63.200 -0.244 0.000 0.810 31 S HN 0.197 nan 8.310 nan 0.000 0.497 32 L N 0.785 121.919 121.223 -0.149 0.000 2.129 32 L HA 0.155 4.495 4.340 -0.000 0.000 0.212 32 L C 1.326 178.335 176.870 0.232 0.000 1.087 32 L CA 1.690 56.485 54.840 -0.075 0.000 0.757 32 L CB -0.549 41.356 42.059 -0.257 0.000 0.896 32 L HN 0.489 nan 8.230 nan 0.000 0.434 33 F N -0.887 119.047 119.950 -0.028 0.000 2.683 33 F HA 0.166 4.693 4.527 -0.000 0.000 0.306 33 F C 0.505 176.290 175.800 -0.024 0.000 1.102 33 F CA -0.844 57.147 58.000 -0.016 0.000 1.244 33 F CB 0.317 39.316 39.000 -0.003 0.000 1.029 33 F HN -0.130 nan 8.300 nan 0.000 0.545 34 K N 1.098 121.573 120.400 0.126 0.000 3.071 34 K HA -0.237 4.083 4.320 -0.000 0.000 0.262 34 K C 0.670 177.305 176.600 0.058 0.000 0.977 34 K CA 0.301 56.621 56.287 0.054 0.000 0.721 34 K CB -2.305 30.223 32.500 0.046 0.000 1.293 34 K HN 0.526 nan 8.250 nan 0.000 0.475 35 L N 0.455 121.717 121.223 0.066 0.000 2.141 35 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 35 L C 2.760 179.643 176.870 0.021 0.000 1.094 35 L CA 2.106 56.980 54.840 0.056 0.000 0.763 35 L CB -0.468 41.627 42.059 0.059 0.000 0.908 35 L HN 0.612 nan 8.230 nan 0.000 0.437 36 T N -3.521 111.036 114.554 0.005 0.000 3.023 36 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 36 T C 0.965 175.669 174.700 0.007 0.000 1.093 36 T CA 0.262 62.364 62.100 0.004 0.000 1.129 36 T CB -0.317 68.551 68.868 0.000 0.000 0.899 36 T HN 0.283 nan 8.240 nan 0.000 0.491 37 E N 2.156 122.362 120.200 0.009 0.000 2.443 37 E HA 0.260 4.610 4.350 -0.000 0.000 0.310 37 E C -0.108 176.498 176.600 0.011 0.000 1.202 37 E CA -0.186 56.220 56.400 0.010 0.000 1.301 37 E CB -0.268 29.439 29.700 0.012 0.000 1.104 37 E HN 0.424 nan 8.360 nan 0.000 0.487 38 T N -0.471 114.088 114.554 0.008 0.000 2.749 38 T HA 0.120 4.470 4.350 -0.000 0.000 0.310 38 T C -0.723 173.979 174.700 0.004 0.000 1.496 38 T CA -0.718 61.386 62.100 0.006 0.000 1.006 38 T CB 1.500 70.371 68.868 0.005 0.000 1.457 38 T HN -0.033 nan 8.240 nan 0.000 0.497 39 D N 0.765 121.167 120.400 0.003 0.000 2.379 39 D HA 0.215 4.855 4.640 -0.000 0.000 0.208 39 D C 0.552 176.851 176.300 -0.003 0.000 1.065 39 D CA 0.363 54.364 54.000 0.001 0.000 0.848 39 D CB 0.507 41.309 40.800 0.003 0.000 0.949 39 D HN 0.452 nan 8.370 nan 0.000 0.509 40 Q N 0.678 120.474 119.800 -0.007 0.000 2.306 40 Q HA 0.203 4.543 4.340 -0.000 0.000 0.241 40 Q C 0.410 176.398 176.000 -0.019 0.000 0.948 40 Q CA -0.438 55.356 55.803 -0.015 0.000 0.886 40 Q CB 1.695 30.419 28.738 -0.024 0.000 1.227 40 Q HN 0.007 nan 8.270 nan 0.000 0.457 41 R N 1.984 122.470 120.500 -0.024 0.000 2.502 41 R HA 0.097 4.437 4.340 -0.000 0.000 0.292 41 R C -0.754 175.527 176.300 -0.032 0.000 0.998 41 R CA 0.449 56.534 56.100 -0.024 0.000 1.056 41 R CB 0.041 30.325 30.300 -0.026 0.000 0.939 41 R HN 0.477 nan 8.270 nan 0.000 0.411 42 I N 2.941 123.497 120.570 -0.022 0.000 2.569 42 I HA 0.267 4.437 4.170 -0.000 0.000 0.296 42 I C -0.424 175.682 176.117 -0.018 0.000 1.028 42 I CA -0.769 60.517 61.300 -0.023 0.000 1.082 42 I CB 2.577 40.570 38.000 -0.013 0.000 1.264 42 I HN 0.534 nan 8.210 nan 0.000 0.429 43 T N 6.435 120.975 114.554 -0.023 0.000 2.840 43 T HA 0.647 4.997 4.350 -0.000 0.000 0.287 43 T C -0.448 174.242 174.700 -0.017 0.000 0.991 43 T CA -0.321 61.767 62.100 -0.019 0.000 0.964 43 T CB 1.137 69.990 68.868 -0.027 0.000 0.954 43 T HN 0.251 nan 8.240 nan 0.000 0.438 44 I N 1.845 122.411 120.570 -0.007 0.000 2.509 44 I HA 0.708 4.877 4.170 -0.000 0.000 0.293 44 I C 0.396 176.509 176.117 -0.006 0.000 1.020 44 I CA -0.893 60.405 61.300 -0.003 0.000 1.088 44 I CB 2.313 40.324 38.000 0.019 0.000 1.267 44 I HN 0.748 nan 8.210 nan 0.000 0.430 45 G N 6.640 115.432 108.800 -0.013 0.000 2.702 45 G HA2 0.704 4.664 3.960 -0.000 0.000 0.295 45 G HA3 0.704 4.664 3.960 -0.000 0.000 0.295 45 G C -1.117 173.773 174.900 -0.017 0.000 1.446 45 G CA -0.382 44.708 45.100 -0.017 0.000 0.983 45 G HN 0.381 nan 8.290 nan 0.000 0.520 46 L N 1.476 122.691 121.223 -0.014 0.000 2.334 46 L HA 0.431 4.771 4.340 -0.000 0.000 0.276 46 L C 0.723 177.581 176.870 -0.021 0.000 1.014 46 L CA -0.871 53.960 54.840 -0.015 0.000 0.815 46 L CB 1.672 43.724 42.059 -0.013 0.000 1.268 46 L HN 0.821 nan 8.230 nan 0.000 0.428 47 N N 0.734 119.422 118.700 -0.020 0.000 2.741 47 N HA -0.182 4.558 4.740 -0.000 0.000 0.250 47 N C -0.489 175.012 175.510 -0.016 0.000 1.115 47 N CA -0.010 53.029 53.050 -0.019 0.000 0.724 47 N CB -1.138 37.336 38.487 -0.022 0.000 1.090 47 N HN 0.391 nan 8.380 nan 0.000 0.558 48 L N 0.311 121.523 121.223 -0.017 0.000 2.467 48 L HA 0.275 4.615 4.340 -0.000 0.000 0.270 48 L C -1.743 175.123 176.870 -0.008 0.000 1.205 48 L CA -1.394 53.437 54.840 -0.015 0.000 0.828 48 L CB -0.058 41.988 42.059 -0.022 0.000 1.101 48 L HN -0.189 nan 8.230 nan 0.000 0.479 49 P HA 0.074 nan 4.420 nan 0.000 0.271 49 P C -0.907 176.400 177.300 0.012 0.000 1.218 49 P CA -0.126 62.977 63.100 0.004 0.000 0.780 49 P CB 0.990 32.693 31.700 0.005 0.000 0.901 50 S N 2.105 117.817 115.700 0.021 0.000 2.776 50 S HA 0.553 5.023 4.470 -0.000 0.000 0.284 50 S C -0.360 174.264 174.600 0.040 0.000 1.160 50 S CA -0.169 58.056 58.200 0.041 0.000 1.051 50 S CB -0.119 63.115 63.200 0.056 0.000 1.037 50 S HN 0.854 nan 8.310 nan 0.000 0.485 51 G N 4.377 113.202 108.800 0.042 0.000 2.527 51 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.183 51 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.183 51 G C -0.198 174.714 174.900 0.019 0.000 0.167 51 G CA 0.840 45.958 45.100 0.030 0.000 1.085 51 G HN 1.037 nan 8.290 nan 0.000 0.502 52 E N 1.288 121.497 120.200 0.015 0.000 2.912 52 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 52 E C 1.563 178.168 176.600 0.009 0.000 1.990 52 E CA 0.827 57.233 56.400 0.010 0.000 0.758 52 E CB -0.631 29.073 29.700 0.007 0.000 1.013 52 E HN 2.127 nan 8.360 nan 0.000 0.334 53 M N -1.801 117.804 119.600 0.008 0.000 2.436 53 M HA -0.258 4.222 4.480 -0.000 0.000 0.197 53 M C 0.205 176.509 176.300 0.006 0.000 0.442 53 M CA 1.769 57.073 55.300 0.006 0.000 0.473 53 M CB -2.180 30.423 32.600 0.004 0.000 1.685 53 M HN 0.382 nan 8.290 nan 0.000 0.835 54 G N 1.316 110.122 108.800 0.010 0.000 2.597 54 G HA2 0.883 4.843 3.960 -0.000 0.000 0.317 54 G HA3 0.883 4.843 3.960 -0.000 0.000 0.317 54 G C -0.681 174.225 174.900 0.011 0.000 1.230 54 G CA -0.891 44.216 45.100 0.012 0.000 0.996 54 G HN 0.722 nan 8.290 nan 0.000 0.490 55 R N -0.824 119.682 120.500 0.010 0.000 2.771 55 R HA 0.777 5.117 4.340 -0.000 0.000 0.274 55 R C -0.954 175.350 176.300 0.006 0.000 0.987 55 R CA -1.073 55.030 56.100 0.005 0.000 0.908 55 R CB 2.086 32.384 30.300 -0.003 0.000 1.213 55 R HN 0.676 nan 8.270 nan 0.000 0.468 56 K N 0.465 120.864 120.400 -0.001 0.000 2.555 56 K HA 0.429 4.749 4.320 -0.000 0.000 0.279 56 K C -1.580 175.004 176.600 -0.026 0.000 0.986 56 K CA -1.070 55.212 56.287 -0.008 0.000 0.880 56 K CB 2.013 34.517 32.500 0.006 0.000 1.474 56 K HN 0.436 nan 8.250 nan 0.000 0.433 57 D N 0.813 121.192 120.400 -0.035 0.000 2.217 57 D HA 0.503 5.142 4.640 -0.000 0.000 0.248 57 D C -1.149 175.115 176.300 -0.058 0.000 1.008 57 D CA -0.406 53.571 54.000 -0.039 0.000 0.914 57 D CB 1.905 42.684 40.800 -0.034 0.000 1.182 57 D HN 0.408 nan 8.370 nan 0.000 0.451 58 L N 1.715 122.906 121.223 -0.054 0.000 2.505 58 L HA 0.512 4.852 4.340 -0.000 0.000 0.266 58 L C -1.743 175.098 176.870 -0.048 0.000 0.954 58 L CA -0.357 54.442 54.840 -0.069 0.000 0.852 58 L CB 1.516 43.525 42.059 -0.084 0.000 1.282 58 L HN 0.339 nan 8.230 nan 0.000 0.403 59 I N 4.335 124.877 120.570 -0.047 0.000 2.509 59 I HA 0.508 4.678 4.170 -0.000 0.000 0.293 59 I C -0.630 175.461 176.117 -0.042 0.000 1.020 59 I CA -0.757 60.522 61.300 -0.035 0.000 1.088 59 I CB 2.039 40.023 38.000 -0.026 0.000 1.267 59 I HN 0.516 nan 8.210 nan 0.000 0.430 60 K N 6.502 126.875 120.400 -0.045 0.000 2.471 60 K HA 0.654 4.974 4.320 -0.000 0.000 0.252 60 K C -1.507 175.051 176.600 -0.069 0.000 0.938 60 K CA -0.714 55.535 56.287 -0.062 0.000 0.796 60 K CB 2.714 35.177 32.500 -0.062 0.000 1.161 60 K HN 0.319 nan 8.250 nan 0.000 0.425 61 I N 1.302 121.812 120.570 -0.100 0.000 2.474 61 I HA 0.225 4.395 4.170 -0.000 0.000 0.294 61 I C -0.039 175.985 176.117 -0.155 0.000 1.005 61 I CA -0.644 60.591 61.300 -0.108 0.000 1.113 61 I CB 1.812 39.748 38.000 -0.106 0.000 1.289 61 I HN 0.526 nan 8.210 nan 0.000 0.436 62 E N 4.937 125.063 120.200 -0.123 0.000 2.200 62 E HA 0.321 4.671 4.350 -0.000 0.000 0.283 62 E C -0.527 175.993 176.600 -0.133 0.000 1.015 62 E CA -0.286 56.035 56.400 -0.132 0.000 0.819 62 E CB 0.198 29.845 29.700 -0.089 0.000 1.081 62 E HN 0.651 nan 8.360 nan 0.000 0.397 63 N N 2.525 121.126 118.700 -0.164 0.000 2.696 63 N HA -0.172 4.568 4.740 -0.000 0.000 0.256 63 N C -1.431 174.023 175.510 -0.092 0.000 1.031 63 N CA 0.755 53.752 53.050 -0.088 0.000 0.730 63 N CB -0.731 37.751 38.487 -0.010 0.000 0.894 63 N HN 0.360 nan 8.380 nan 0.000 0.544 64 T N 0.331 114.677 114.554 -0.346 0.000 3.012 64 T HA 0.626 4.976 4.350 -0.000 0.000 0.330 64 T C -1.273 173.090 174.700 -0.561 0.000 1.321 64 T CA -0.544 61.427 62.100 -0.215 0.000 1.067 64 T CB 1.246 70.040 68.868 -0.122 0.000 1.235 64 T HN 0.151 nan 8.240 nan 0.000 0.479 65 F N 0.932 120.875 119.950 -0.012 0.000 2.613 65 F HA 0.675 5.202 4.527 -0.000 0.000 0.314 65 F C -0.474 175.310 175.800 -0.026 0.000 1.075 65 F CA -1.285 56.707 58.000 -0.013 0.000 0.945 65 F CB 1.280 40.270 39.000 -0.016 0.000 1.310 65 F HN 0.243 nan 8.300 nan 0.000 0.467 66 L N 1.678 122.985 121.223 0.139 0.000 2.334 66 L HA 0.475 4.815 4.340 -0.000 0.000 0.277 66 L C 0.406 177.277 176.870 0.001 0.000 1.075 66 L CA -0.810 54.037 54.840 0.011 0.000 0.804 66 L CB 1.576 43.619 42.059 -0.027 0.000 1.174 66 L HN 0.798 nan 8.230 nan 0.000 0.438 67 S N 0.919 116.577 115.700 -0.069 0.000 2.576 67 S HA 0.036 4.506 4.470 -0.000 0.000 0.272 67 S C 0.817 175.383 174.600 -0.057 0.000 1.352 67 S CA -0.485 57.681 58.200 -0.056 0.000 1.021 67 S CB 0.808 63.961 63.200 -0.078 0.000 0.887 67 S HN 0.698 nan 8.310 nan 0.000 0.542 68 E N 0.761 120.943 120.200 -0.029 0.000 2.265 68 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 68 E C 1.010 177.597 176.600 -0.021 0.000 0.996 68 E CA 1.206 57.598 56.400 -0.014 0.000 0.832 68 E CB -0.161 29.536 29.700 -0.005 0.000 0.756 68 E HN 0.664 nan 8.360 nan 0.000 0.491 69 D N 0.959 121.333 120.400 -0.042 0.000 2.117 69 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 69 D C 1.977 178.230 176.300 -0.079 0.000 0.982 69 D CA 0.981 54.958 54.000 -0.039 0.000 0.828 69 D CB -0.088 40.688 40.800 -0.040 0.000 0.967 69 D HN 0.283 nan 8.370 nan 0.000 0.464 70 Q N 0.437 120.116 119.800 -0.201 0.000 2.079 70 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 70 Q C 2.498 178.428 176.000 -0.117 0.000 0.974 70 Q CA 0.815 56.365 55.803 -0.422 0.000 0.840 70 Q CB 0.015 28.227 28.738 -0.877 0.000 0.898 70 Q HN 0.126 nan 8.270 nan 0.000 0.430 71 V N 1.784 121.674 119.914 -0.041 0.000 2.392 71 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 71 V C 1.458 177.605 176.094 0.089 0.000 1.059 71 V CA 1.969 64.307 62.300 0.063 0.000 1.051 71 V CB -0.525 31.328 31.823 0.049 0.000 0.658 71 V HN 0.313 nan 8.190 nan 0.000 0.455 72 D N -0.527 119.908 120.400 0.058 0.000 2.144 72 D HA -0.171 4.469 4.640 -0.000 0.000 0.200 72 D C 2.177 178.539 176.300 0.103 0.000 0.978 72 D CA 1.339 55.381 54.000 0.070 0.000 0.833 72 D CB -0.210 40.620 40.800 0.051 0.000 0.961 72 D HN 0.584 nan 8.370 nan 0.000 0.470 73 Q N 0.047 119.917 119.800 0.117 0.000 2.084 73 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 73 Q C 2.107 178.263 176.000 0.260 0.000 0.978 73 Q CA 0.839 56.746 55.803 0.173 0.000 0.844 73 Q CB -0.146 28.715 28.738 0.205 0.000 0.898 73 Q HN 0.158 nan 8.270 nan 0.000 0.426 74 L N 0.725 122.143 121.223 0.325 0.000 2.083 74 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 74 L C 2.239 179.230 176.870 0.202 0.000 1.083 74 L CA 2.104 57.127 54.840 0.306 0.000 0.752 74 L CB -0.923 41.320 42.059 0.307 0.000 0.899 74 L HN 0.301 nan 8.230 nan 0.000 0.433 75 A N -0.893 122.021 122.820 0.158 0.000 2.024 75 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 75 A C 2.230 179.892 177.584 0.130 0.000 1.164 75 A CA 2.048 54.155 52.037 0.117 0.000 0.643 75 A CB -0.664 18.389 19.000 0.088 0.000 0.806 75 A HN 0.527 nan 8.150 nan 0.000 0.451 76 L N -3.025 118.299 121.223 0.169 0.000 2.145 76 L HA -0.031 4.309 4.340 -0.000 0.000 0.201 76 L C 2.521 179.575 176.870 0.307 0.000 1.075 76 L CA 1.106 56.076 54.840 0.218 0.000 0.773 76 L CB -0.673 41.503 42.059 0.195 0.000 0.936 76 L HN 0.584 nan 8.230 nan 0.000 0.451 77 Y N 0.787 121.144 120.300 0.095 0.000 2.181 77 Y HA -0.077 4.473 4.550 -0.000 0.000 0.288 77 Y C 0.938 176.861 175.900 0.039 0.000 1.146 77 Y CA 0.562 58.688 58.100 0.043 0.000 1.164 77 Y CB 0.318 38.783 38.460 0.009 0.000 0.982 77 Y HN 0.160 nan 8.280 nan 0.000 0.515 78 A N -0.303 122.568 122.820 0.084 0.000 2.855 78 A HA 0.354 4.674 4.320 -0.000 0.000 0.313 78 A C -2.260 175.347 177.584 0.038 0.000 1.173 78 A CA -1.181 50.840 52.037 -0.027 0.000 0.753 78 A CB 0.388 19.296 19.000 -0.153 0.000 1.200 78 A HN 0.104 nan 8.150 nan 0.000 0.442 79 P HA -0.231 nan 4.420 nan 0.000 0.217 79 P C 1.438 178.760 177.300 0.038 0.000 1.148 79 P CA 1.445 64.578 63.100 0.055 0.000 0.828 79 P CB 0.285 32.016 31.700 0.052 0.000 0.783 80 Q N -0.540 119.276 119.800 0.027 0.000 2.083 80 Q HA 0.031 4.371 4.340 -0.000 0.000 0.198 80 Q C 1.093 177.128 176.000 0.059 0.000 0.969 80 Q CA 0.375 56.194 55.803 0.026 0.000 0.838 80 Q CB -0.641 28.109 28.738 0.021 0.000 0.900 80 Q HN 0.151 nan 8.270 nan 0.000 0.436 81 A N 1.412 124.264 122.820 0.054 0.000 2.615 81 A HA 0.045 4.365 4.320 -0.000 0.000 0.230 81 A C -0.025 177.617 177.584 0.096 0.000 1.062 81 A CA 0.698 52.777 52.037 0.069 0.000 0.758 81 A CB 0.197 19.218 19.000 0.036 0.000 0.995 81 A HN 0.166 nan 8.150 nan 0.000 0.511 82 T N 1.365 115.987 114.554 0.112 0.000 2.921 82 T HA 0.504 4.854 4.350 -0.000 0.000 0.297 82 T C -0.844 173.908 174.700 0.087 0.000 1.013 82 T CA -0.371 61.799 62.100 0.117 0.000 0.990 82 T CB 1.416 70.401 68.868 0.196 0.000 1.023 82 T HN 0.569 nan 8.240 nan 0.000 0.447 83 V N 4.989 124.953 119.914 0.082 0.000 2.384 83 V HA 0.563 4.683 4.120 -0.000 0.000 0.287 83 V C -0.355 175.781 176.094 0.069 0.000 1.020 83 V CA -0.882 61.462 62.300 0.074 0.000 0.850 83 V CB 1.429 33.306 31.823 0.089 0.000 0.987 83 V HN 0.785 nan 8.190 nan 0.000 0.436 84 N N 3.928 122.660 118.700 0.053 0.000 2.262 84 N HA 0.601 5.341 4.740 -0.000 0.000 0.295 84 N C -0.911 174.629 175.510 0.050 0.000 1.161 84 N CA -0.867 52.216 53.050 0.056 0.000 0.767 84 N CB 2.920 41.435 38.487 0.047 0.000 1.499 84 N HN 0.525 nan 8.380 nan 0.000 0.476 85 R N 0.571 121.122 120.500 0.085 0.000 2.664 85 R HA 0.584 4.924 4.340 -0.000 0.000 0.286 85 R C -0.612 175.736 176.300 0.079 0.000 0.967 85 R CA -0.865 55.306 56.100 0.118 0.000 0.933 85 R CB 1.365 31.852 30.300 0.313 0.000 1.146 85 R HN 0.382 nan 8.270 nan 0.000 0.468 86 I N 1.281 121.872 120.570 0.034 0.000 2.377 86 I HA 0.173 4.343 4.170 -0.000 0.000 0.293 86 I C -0.314 175.826 176.117 0.039 0.000 0.987 86 I CA -0.261 61.044 61.300 0.009 0.000 1.185 86 I CB 1.484 39.444 38.000 -0.066 0.000 1.341 86 I HN 0.446 nan 8.210 nan 0.000 0.455 87 D N 6.498 126.924 120.400 0.043 0.000 2.593 87 D HA 0.209 4.849 4.640 -0.000 0.000 0.251 87 D C -0.610 175.720 176.300 0.049 0.000 1.140 87 D CA -0.273 53.757 54.000 0.051 0.000 0.855 87 D CB 0.948 41.787 40.800 0.065 0.000 1.267 87 D HN 0.495 nan 8.370 nan 0.000 0.532 88 N N 3.992 122.715 118.700 0.038 0.000 2.667 88 N HA -0.266 4.474 4.740 -0.000 0.000 0.263 88 N C -0.388 175.295 175.510 0.288 0.000 1.038 88 N CA 0.668 53.816 53.050 0.162 0.000 0.749 88 N CB -1.064 37.522 38.487 0.166 0.000 0.892 88 N HN 0.565 nan 8.380 nan 0.000 0.546 89 Y N -2.658 117.649 120.300 0.011 0.000 3.617 89 Y HA -0.296 4.254 4.550 -0.000 0.000 0.215 89 Y C 0.729 176.632 175.900 0.006 0.000 1.178 89 Y CA 1.548 59.648 58.100 0.001 0.000 1.517 89 Y CB -1.649 36.808 38.460 -0.005 0.000 1.457 89 Y HN 0.516 nan 8.280 nan 0.000 0.615 90 E N -0.717 119.549 120.200 0.109 0.000 2.304 90 E HA 0.544 4.894 4.350 -0.000 0.000 0.277 90 E C -0.950 175.684 176.600 0.056 0.000 0.898 90 E CA -0.902 55.549 56.400 0.084 0.000 0.764 90 E CB 2.137 31.890 29.700 0.089 0.000 1.216 90 E HN 0.053 nan 8.360 nan 0.000 0.419 91 V N 3.961 123.905 119.914 0.049 0.000 2.963 91 V HA 0.249 4.369 4.120 -0.000 0.000 0.306 91 V C -0.675 175.449 176.094 0.050 0.000 1.077 91 V CA 0.082 62.408 62.300 0.045 0.000 1.124 91 V CB 1.331 33.179 31.823 0.042 0.000 0.987 91 V HN 0.450 nan 8.190 nan 0.000 0.487 92 V N 6.594 126.540 119.914 0.053 0.000 2.350 92 V HA 0.536 4.655 4.120 -0.000 0.000 0.285 92 V C 0.863 176.986 176.094 0.048 0.000 1.014 92 V CA -0.130 62.201 62.300 0.051 0.000 0.831 92 V CB 0.790 32.646 31.823 0.056 0.000 1.000 92 V HN 1.138 nan 8.190 nan 0.000 0.433 93 G N 4.332 113.157 108.800 0.042 0.000 2.484 93 G HA2 0.351 4.311 3.960 -0.000 0.000 0.235 93 G HA3 0.351 4.311 3.960 -0.000 0.000 0.235 93 G C -0.171 174.751 174.900 0.037 0.000 1.282 93 G CA -0.235 44.888 45.100 0.039 0.000 0.857 93 G HN 0.879 nan 8.290 nan 0.000 0.571 94 K N 0.117 120.540 120.400 0.037 0.000 2.427 94 K HA 0.540 4.860 4.320 -0.000 0.000 0.252 94 K C -0.106 176.511 176.600 0.029 0.000 0.931 94 K CA -0.684 55.624 56.287 0.034 0.000 0.793 94 K CB 1.773 34.298 32.500 0.042 0.000 1.211 94 K HN 0.476 nan 8.250 nan 0.000 0.426 95 S N 3.187 118.901 115.700 0.023 0.000 2.670 95 S HA -0.005 4.465 4.470 -0.000 0.000 0.308 95 S C 0.119 174.732 174.600 0.020 0.000 1.232 95 S CA -0.568 57.643 58.200 0.019 0.000 1.126 95 S CB -0.247 62.962 63.200 0.015 0.000 0.897 95 S HN 0.645 nan 8.310 nan 0.000 0.508 96 R N 2.697 123.208 120.500 0.018 0.000 3.058 96 R HA -0.094 4.245 4.340 -0.000 0.000 0.231 96 R C -2.045 174.266 176.300 0.019 0.000 0.791 96 R CA -0.348 55.762 56.100 0.017 0.000 1.034 96 R CB -1.218 29.088 30.300 0.009 0.000 0.950 96 R HN 0.507 nan 8.270 nan 0.000 0.386 97 P HA -0.132 nan 4.420 nan 0.000 0.267 97 P C -0.503 176.811 177.300 0.023 0.000 1.175 97 P CA 0.653 63.770 63.100 0.028 0.000 0.763 97 P CB 0.596 32.318 31.700 0.035 0.000 0.795 98 S N 1.643 117.357 115.700 0.025 0.000 2.549 98 S HA 0.463 4.933 4.470 -0.000 0.000 0.280 98 S C -1.067 173.547 174.600 0.023 0.000 1.109 98 S CA -0.872 57.340 58.200 0.020 0.000 0.905 98 S CB 0.470 63.680 63.200 0.016 0.000 1.081 98 S HN 0.336 nan 8.310 nan 0.000 0.477 99 L N 4.933 126.167 121.223 0.018 0.000 2.559 99 L HA 0.387 4.727 4.340 -0.000 0.000 0.274 99 L C -2.234 174.649 176.870 0.022 0.000 1.205 99 L CA -0.549 54.303 54.840 0.019 0.000 0.907 99 L CB -0.298 41.764 42.059 0.006 0.000 1.153 99 L HN 0.492 nan 8.230 nan 0.000 0.490 100 P HA 0.076 nan 4.420 nan 0.000 0.268 100 P C -0.024 177.294 177.300 0.030 0.000 1.208 100 P CA -0.093 63.027 63.100 0.034 0.000 0.777 100 P CB 0.542 32.269 31.700 0.046 0.000 0.875 101 E N 0.476 120.692 120.200 0.028 0.000 2.166 101 E HA 0.021 4.371 4.350 -0.000 0.000 0.192 101 E C 0.727 177.349 176.600 0.036 0.000 0.967 101 E CA 0.464 56.878 56.400 0.024 0.000 0.840 101 E CB 0.446 30.155 29.700 0.015 0.000 0.795 101 E HN 0.282 nan 8.360 nan 0.000 0.470 102 R N 0.307 120.833 120.500 0.044 0.000 2.707 102 R HA 0.441 4.781 4.340 -0.000 0.000 0.272 102 R C -1.780 174.568 176.300 0.079 0.000 1.011 102 R CA -0.444 55.694 56.100 0.063 0.000 0.893 102 R CB 1.307 31.629 30.300 0.036 0.000 1.233 102 R HN -0.090 nan 8.270 nan 0.000 0.464 103 I N 3.148 123.794 120.570 0.127 0.000 2.478 103 I HA 0.329 4.499 4.170 -0.000 0.000 0.287 103 I C -1.213 175.008 176.117 0.173 0.000 1.042 103 I CA -0.888 60.492 61.300 0.133 0.000 1.067 103 I CB 2.150 40.230 38.000 0.134 0.000 1.233 103 I HN 0.532 nan 8.210 nan 0.000 0.431 104 D N 5.290 125.757 120.400 0.112 0.000 2.419 104 D HA 0.465 5.105 4.640 -0.000 0.000 0.234 104 D C 0.419 176.774 176.300 0.091 0.000 1.014 104 D CA -0.319 53.745 54.000 0.107 0.000 0.919 104 D CB 1.295 42.129 40.800 0.057 0.000 1.366 104 D HN 0.531 nan 8.370 nan 0.000 0.490 105 N N -0.822 117.937 118.700 0.100 0.000 1.904 105 N HA -0.240 4.500 4.740 -0.000 0.000 0.217 105 N C 1.427 176.982 175.510 0.075 0.000 1.020 105 N CA 1.933 55.028 53.050 0.075 0.000 3.606 105 N CB -1.151 37.358 38.487 0.037 0.000 0.733 105 N HN 0.400 nan 8.380 nan 0.000 0.351 106 V N -0.704 119.251 119.914 0.067 0.000 2.871 106 V HA 0.229 4.349 4.120 -0.000 0.000 0.256 106 V C 1.467 177.595 176.094 0.056 0.000 1.082 106 V CA 0.903 63.233 62.300 0.051 0.000 1.105 106 V CB -0.283 31.556 31.823 0.026 0.000 0.713 106 V HN 0.251 nan 8.190 nan 0.000 0.473 107 L N 0.389 121.663 121.223 0.084 0.000 2.416 107 L HA 0.746 5.086 4.340 -0.000 0.000 0.263 107 L C -0.279 176.667 176.870 0.126 0.000 1.065 107 L CA -0.671 54.177 54.840 0.014 0.000 0.798 107 L CB 1.720 43.658 42.059 -0.203 0.000 1.267 107 L HN 0.111 nan 8.230 nan 0.000 0.467 108 V N -0.256 119.694 119.914 0.061 0.000 2.760 108 V HA 0.302 4.422 4.120 -0.000 0.000 0.309 108 V C -0.605 175.585 176.094 0.160 0.000 1.077 108 V CA -0.856 61.535 62.300 0.151 0.000 0.910 108 V CB 1.778 33.654 31.823 0.088 0.000 1.008 108 V HN 0.902 nan 8.190 nan 0.000 0.424 109 C N 8.295 127.772 119.300 0.295 0.000 2.633 109 C HA 0.322 4.782 4.460 -0.000 0.000 0.415 109 C C -0.739 174.229 174.990 -0.038 0.000 1.393 109 C CA -0.272 58.888 59.018 0.237 0.000 1.700 109 C CB 0.586 28.430 27.740 0.174 0.000 2.541 109 C HN 0.913 nan 8.230 nan 0.000 0.603 110 P HA -0.069 nan 4.420 nan 0.000 0.222 110 P C -0.018 177.168 177.300 -0.191 0.000 1.147 110 P CA 0.936 63.758 63.100 -0.464 0.000 0.790 110 P CB -0.123 31.003 31.700 -0.957 0.000 0.780 111 N N -0.157 118.504 118.700 -0.065 0.000 2.416 111 N HA -0.009 4.731 4.740 -0.000 0.000 0.265 111 N C 0.941 176.673 175.510 0.371 0.000 1.195 111 N CA 0.233 53.418 53.050 0.225 0.000 0.943 111 N CB 0.090 38.822 38.487 0.408 0.000 1.115 111 N HN -0.092 nan 8.380 nan 0.000 0.481 112 S N 2.473 118.331 115.700 0.263 0.000 2.507 112 S HA -0.108 4.362 4.470 -0.000 0.000 0.235 112 S C 1.282 176.045 174.600 0.271 0.000 0.988 112 S CA 0.502 58.811 58.200 0.181 0.000 0.944 112 S CB -0.140 63.039 63.200 -0.036 0.000 0.762 112 S HN 0.614 nan 8.310 nan 0.000 0.526 113 N N 0.782 119.637 118.700 0.258 0.000 2.280 113 N HA 0.096 4.836 4.740 -0.000 0.000 0.192 113 N C 0.097 175.708 175.510 0.168 0.000 1.109 113 N CA -0.307 52.856 53.050 0.188 0.000 0.855 113 N CB 0.063 38.621 38.487 0.119 0.000 0.974 113 N HN 0.544 nan 8.380 nan 0.000 0.482 114 C N 0.903 120.286 119.300 0.140 0.000 2.648 114 C HA 0.114 4.574 4.460 -0.000 0.000 0.415 114 C C 2.316 177.220 174.990 -0.142 0.000 1.366 114 C CA -0.779 58.213 59.018 -0.043 0.000 1.756 114 C CB -1.413 26.248 27.740 -0.132 0.000 2.549 114 C HN 0.473 nan 8.230 nan 0.000 0.597 115 I N 5.411 125.930 120.570 -0.086 0.000 2.381 115 I HA -0.165 4.005 4.170 -0.000 0.000 0.255 115 I C 2.556 178.528 176.117 -0.242 0.000 1.140 115 I CA 2.524 63.755 61.300 -0.116 0.000 1.404 115 I CB -0.274 37.666 38.000 -0.102 0.000 1.075 115 I HN 0.948 nan 8.210 nan 0.000 0.433 116 S N -0.508 114.953 115.700 -0.398 0.000 2.420 116 S HA -0.289 4.181 4.470 -0.000 0.000 0.237 116 S C 2.045 176.485 174.600 -0.266 0.000 1.023 116 S CA 1.267 59.184 58.200 -0.471 0.000 0.991 116 S CB -0.898 62.048 63.200 -0.424 0.000 0.792 116 S HN 0.588 nan 8.310 nan 0.000 0.488 117 H N 2.644 121.665 119.070 -0.082 0.000 2.287 117 H HA -0.041 4.515 4.556 -0.000 0.000 0.292 117 H C 2.044 177.341 175.328 -0.051 0.000 1.068 117 H CA 1.798 57.817 56.048 -0.047 0.000 1.192 117 H CB -1.125 28.621 29.762 -0.028 0.000 1.360 117 H HN 0.631 nan 8.280 nan 0.000 0.516 118 A N 1.838 124.713 122.820 0.093 0.000 2.797 118 A HA 0.125 4.445 4.320 -0.000 0.000 0.287 118 A C -0.034 177.543 177.584 -0.012 0.000 1.369 118 A CA -0.169 51.886 52.037 0.030 0.000 0.968 118 A CB 0.040 19.055 19.000 0.024 0.000 1.069 118 A HN 0.207 nan 8.150 nan 0.000 0.571 119 E N -0.426 119.747 120.200 -0.045 0.000 2.299 119 E HA 0.349 4.699 4.350 -0.000 0.000 0.265 119 E C -2.595 173.965 176.600 -0.067 0.000 0.911 119 E CA -2.213 54.145 56.400 -0.070 0.000 0.789 119 E CB 0.828 30.454 29.700 -0.124 0.000 1.246 119 E HN -0.090 nan 8.360 nan 0.000 0.427 120 P HA 0.014 nan 4.420 nan 0.000 0.262 120 P C -0.618 176.660 177.300 -0.037 0.000 1.647 120 P CA 0.322 63.402 63.100 -0.034 0.000 0.865 120 P CB -0.226 31.461 31.700 -0.022 0.000 1.834 121 V N -4.276 115.599 119.914 -0.065 0.000 2.789 121 V HA 0.574 4.694 4.120 -0.000 0.000 0.311 121 V C -0.099 175.985 176.094 -0.015 0.000 1.073 121 V CA -0.937 61.333 62.300 -0.050 0.000 0.921 121 V CB 2.170 33.903 31.823 -0.150 0.000 1.009 121 V HN -0.163 nan 8.190 nan 0.000 0.426 122 S N 2.874 118.608 115.700 0.057 0.000 2.545 122 S HA 0.537 5.007 4.470 -0.000 0.000 0.275 122 S C 0.564 175.256 174.600 0.153 0.000 1.299 122 S CA -0.166 58.082 58.200 0.081 0.000 1.048 122 S CB 1.113 64.354 63.200 0.068 0.000 0.938 122 S HN 1.341 nan 8.310 nan 0.000 0.496 123 S N 2.004 117.791 115.700 0.144 0.000 2.600 123 S HA 0.656 5.126 4.470 -0.000 0.000 0.265 123 S C 0.025 174.695 174.600 0.117 0.000 1.325 123 S CA -0.630 57.675 58.200 0.176 0.000 1.002 123 S CB 1.113 64.465 63.200 0.255 0.000 0.921 123 S HN 0.655 nan 8.310 nan 0.000 0.554 124 S N 0.178 115.838 115.700 -0.066 0.000 2.542 124 S HA 0.697 5.167 4.470 -0.000 0.000 0.276 124 S C -2.100 172.262 174.600 -0.396 0.000 1.148 124 S CA -0.801 57.353 58.200 -0.076 0.000 0.886 124 S CB 0.420 63.546 63.200 -0.123 0.000 1.109 124 S HN 0.601 nan 8.310 nan 0.000 0.458 125 F N 1.668 121.632 119.950 0.022 0.000 2.591 125 F HA 0.737 5.264 4.527 -0.000 0.000 0.309 125 F C 0.306 176.116 175.800 0.016 0.000 1.098 125 F CA -0.620 57.401 58.000 0.035 0.000 0.937 125 F CB 2.044 41.088 39.000 0.074 0.000 1.250 125 F HN 0.747 nan 8.300 nan 0.000 0.447 126 A N 2.305 125.215 122.820 0.151 0.000 2.328 126 A HA 0.702 5.022 4.320 -0.000 0.000 0.284 126 A C -0.792 176.861 177.584 0.115 0.000 1.160 126 A CA -0.508 51.581 52.037 0.087 0.000 0.818 126 A CB 0.373 19.391 19.000 0.030 0.000 1.087 126 A HN 0.544 nan 8.150 nan 0.000 0.504 127 V N 3.074 123.037 119.914 0.081 0.000 2.481 127 V HA 0.636 4.756 4.120 -0.000 0.000 0.286 127 V C 0.404 176.516 176.094 0.029 0.000 1.042 127 V CA -0.465 61.871 62.300 0.061 0.000 0.928 127 V CB 1.275 33.128 31.823 0.050 0.000 0.986 127 V HN 0.963 nan 8.190 nan 0.000 0.462 128 R N 3.259 123.768 120.500 0.014 0.000 2.533 128 R HA 0.411 4.751 4.340 -0.000 0.000 0.288 128 R C -0.803 175.485 176.300 -0.021 0.000 1.039 128 R CA -0.811 55.289 56.100 -0.001 0.000 0.909 128 R CB 1.419 31.722 30.300 0.004 0.000 1.195 128 R HN 0.710 nan 8.270 nan 0.000 0.438 129 K N 3.981 124.367 120.400 -0.023 0.000 2.338 129 K HA 0.138 4.458 4.320 -0.000 0.000 0.290 129 K C -0.405 176.180 176.600 -0.025 0.000 1.069 129 K CA -0.046 56.221 56.287 -0.034 0.000 0.941 129 K CB 0.667 33.152 32.500 -0.025 0.000 1.023 129 K HN 0.510 nan 8.250 nan 0.000 0.477 130 R N 2.542 123.023 120.500 -0.031 0.000 2.893 130 R HA 0.537 4.877 4.340 -0.000 0.000 0.245 130 R C -0.985 175.309 176.300 -0.011 0.000 1.192 130 R CA -0.762 55.328 56.100 -0.016 0.000 1.077 130 R CB 1.226 31.520 30.300 -0.010 0.000 1.253 130 R HN 0.682 nan 8.270 nan 0.000 0.505 131 A N 2.400 125.220 122.820 -0.001 0.000 2.484 131 A HA 0.109 4.429 4.320 -0.000 0.000 0.268 131 A C -0.168 177.423 177.584 0.011 0.000 1.114 131 A CA 0.107 52.147 52.037 0.004 0.000 0.780 131 A CB -0.338 18.666 19.000 0.007 0.000 1.061 131 A HN 0.927 nan 8.150 nan 0.000 0.505 132 N N 0.578 119.285 118.700 0.012 0.000 2.714 132 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 132 N C -0.488 175.044 175.510 0.037 0.000 1.117 132 N CA 2.013 55.078 53.050 0.024 0.000 0.719 132 N CB -0.699 37.806 38.487 0.029 0.000 1.081 132 N HN 1.018 nan 8.380 nan 0.000 0.557 133 D N -1.461 118.946 120.400 0.011 0.000 2.783 133 D HA 0.379 5.019 4.640 -0.000 0.000 0.253 133 D C -1.598 174.637 176.300 -0.108 0.000 1.206 133 D CA -0.591 53.408 54.000 -0.000 0.000 0.740 133 D CB 0.536 41.376 40.800 0.066 0.000 1.313 133 D HN -0.059 nan 8.370 nan 0.000 0.427 134 I N 1.759 122.141 120.570 -0.313 0.000 2.339 134 I HA 0.663 4.833 4.170 -0.000 0.000 0.290 134 I C 0.229 176.269 176.117 -0.128 0.000 0.994 134 I CA -0.380 60.725 61.300 -0.326 0.000 1.191 134 I CB 1.331 38.959 38.000 -0.620 0.000 1.343 134 I HN 0.485 nan 8.210 nan 0.000 0.458 135 A N 7.621 130.422 122.820 -0.032 0.000 2.305 135 A HA 0.872 5.191 4.320 -0.000 0.000 0.322 135 A C -0.673 176.955 177.584 0.073 0.000 1.187 135 A CA -0.515 51.546 52.037 0.040 0.000 0.825 135 A CB 0.572 19.587 19.000 0.025 0.000 1.164 135 A HN 0.673 nan 8.150 nan 0.000 0.498 136 L N 2.302 123.612 121.223 0.146 0.000 2.349 136 L HA 0.478 4.818 4.340 -0.000 0.000 0.278 136 L C -0.015 177.056 176.870 0.334 0.000 0.996 136 L CA -0.562 54.418 54.840 0.234 0.000 0.825 136 L CB 1.848 44.027 42.059 0.200 0.000 1.243 136 L HN 0.814 nan 8.230 nan 0.000 0.412 137 K N 2.568 123.123 120.400 0.259 0.000 2.185 137 K HA 0.336 4.656 4.320 -0.000 0.000 0.269 137 K C -0.719 175.956 176.600 0.125 0.000 0.987 137 K CA -0.462 55.912 56.287 0.145 0.000 0.865 137 K CB 1.693 34.206 32.500 0.022 0.000 1.090 137 K HN 0.667 nan 8.250 nan 0.000 0.450 138 C N 5.506 124.827 119.300 0.036 0.000 2.514 138 C HA 0.143 4.603 4.460 -0.000 0.000 0.392 138 C C 1.839 176.648 174.990 -0.302 0.000 1.294 138 C CA -0.353 58.437 59.018 -0.380 0.000 1.957 138 C CB -0.025 27.648 27.740 -0.111 0.000 2.541 138 C HN 1.136 nan 8.230 nan 0.000 0.569 139 K N 3.268 123.390 120.400 -0.463 0.000 2.074 139 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 139 K C 0.893 177.192 176.600 -0.502 0.000 1.048 139 K CA 2.231 58.225 56.287 -0.489 0.000 0.926 139 K CB -0.161 31.922 32.500 -0.695 0.000 0.713 139 K HN 0.899 nan 8.250 nan 0.000 0.444 140 Y N 0.162 120.353 120.300 -0.181 0.000 2.190 140 Y HA -0.099 4.451 4.550 -0.000 0.000 0.290 140 Y C 2.638 178.488 175.900 -0.083 0.000 1.115 140 Y CA 1.031 59.059 58.100 -0.120 0.000 1.107 140 Y CB -0.563 37.821 38.460 -0.126 0.000 1.033 140 Y HN 0.268 nan 8.280 nan 0.000 0.502 141 C N -0.240 119.115 119.300 0.093 0.000 2.626 141 C HA 0.221 4.681 4.460 -0.000 0.000 0.266 141 C C 0.793 175.788 174.990 0.008 0.000 1.317 141 C CA -0.391 58.664 59.018 0.062 0.000 1.716 141 C CB -1.514 26.285 27.740 0.099 0.000 1.819 141 C HN 0.611 nan 8.230 nan 0.000 0.578 142 E N 0.099 120.279 120.200 -0.033 0.000 2.883 142 E HA -0.233 4.116 4.350 -0.000 0.000 0.271 142 E C -0.208 176.340 176.600 -0.087 0.000 1.049 142 E CA 0.787 57.150 56.400 -0.061 0.000 0.817 142 E CB -0.990 28.680 29.700 -0.051 0.000 1.407 142 E HN 0.773 nan 8.360 nan 0.000 0.434 143 K N 0.694 121.024 120.400 -0.116 0.000 2.130 143 K HA 0.392 4.712 4.320 -0.000 0.000 0.268 143 K C -0.143 176.158 176.600 -0.498 0.000 0.983 143 K CA -0.349 55.762 56.287 -0.294 0.000 0.893 143 K CB 1.421 33.739 32.500 -0.303 0.000 1.066 143 K HN 0.028 nan 8.250 nan 0.000 0.450 144 E N 2.295 122.164 120.200 -0.552 0.000 2.183 144 E HA 0.354 4.704 4.350 -0.000 0.000 0.271 144 E C -1.294 174.954 176.600 -0.588 0.000 0.919 144 E CA -0.583 55.569 56.400 -0.413 0.000 0.781 144 E CB 0.803 30.406 29.700 -0.161 0.000 1.140 144 E HN 0.247 nan 8.360 nan 0.000 0.402 145 F N 0.541 120.553 119.950 0.104 0.000 2.611 145 F HA 0.353 4.880 4.527 -0.000 0.000 0.324 145 F C 0.505 176.349 175.800 0.073 0.000 1.061 145 F CA -0.981 57.066 58.000 0.079 0.000 0.954 145 F CB 1.654 40.699 39.000 0.074 0.000 1.301 145 F HN 0.223 nan 8.300 nan 0.000 0.482 146 S N -0.551 115.322 115.700 0.289 0.000 2.565 146 S HA 0.138 4.608 4.470 -0.000 0.000 0.274 146 S C 1.116 175.875 174.600 0.265 0.000 1.309 146 S CA -0.335 58.012 58.200 0.245 0.000 1.043 146 S CB 0.118 63.440 63.200 0.204 0.000 0.939 146 S HN 0.806 nan 8.310 nan 0.000 0.504 147 H N 3.149 122.244 119.070 0.042 0.000 2.457 147 H HA -0.048 4.508 4.556 -0.000 0.000 0.297 147 H C 1.491 176.805 175.328 -0.025 0.000 1.092 147 H CA 1.787 57.831 56.048 -0.007 0.000 1.309 147 H CB -0.489 29.276 29.762 0.005 0.000 1.382 147 H HN 0.727 nan 8.280 nan 0.000 0.535 148 N N 0.755 119.294 118.700 -0.267 0.000 2.348 148 N HA -0.141 4.599 4.740 -0.000 0.000 0.185 148 N C 2.004 177.431 175.510 -0.139 0.000 1.019 148 N CA 1.255 54.131 53.050 -0.290 0.000 0.880 148 N CB 0.139 38.512 38.487 -0.189 0.000 0.965 148 N HN 0.463 nan 8.380 nan 0.000 0.437 149 V N -2.163 117.708 119.914 -0.071 0.000 2.795 149 V HA 0.139 4.259 4.120 -0.000 0.000 0.243 149 V C 0.916 176.913 176.094 -0.161 0.000 1.069 149 V CA 0.120 62.368 62.300 -0.086 0.000 1.089 149 V CB -0.358 31.448 31.823 -0.029 0.000 0.756 149 V HN -0.157 nan 8.190 nan 0.000 0.471 150 V N 3.069 122.875 119.914 -0.181 0.000 2.540 150 V HA 0.181 4.301 4.120 -0.000 0.000 0.297 150 V C 0.447 176.398 176.094 -0.239 0.000 1.024 150 V CA 0.566 62.701 62.300 -0.274 0.000 1.105 150 V CB 0.067 31.680 31.823 -0.348 0.000 0.938 150 V HN 0.412 nan 8.190 nan 0.000 0.482 151 L N 3.763 124.855 121.223 -0.218 0.000 2.464 151 L HA 0.799 5.139 4.340 -0.000 0.000 0.264 151 L C 0.969 177.750 176.870 -0.148 0.000 1.062 151 L CA -0.092 54.638 54.840 -0.184 0.000 0.935 151 L CB 1.290 43.262 42.059 -0.145 0.000 1.603 151 L HN 0.691 nan 8.230 nan 0.000 0.528 152 A N -0.367 122.388 122.820 -0.110 0.000 2.039 152 A HA 0.340 4.660 4.320 -0.000 0.000 0.205 152 A C -0.058 177.511 177.584 -0.024 0.000 2.297 152 A CA 0.664 52.669 52.037 -0.052 0.000 1.472 152 A CB -0.672 18.309 19.000 -0.030 0.000 1.030 152 A HN 0.961 nan 8.150 nan 0.000 0.511 153 N N 0.000 118.686 118.700 -0.024 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 153 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667