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 1xhn_1_D DATA FIRST_RESID 11 DATA SEQUENCE GSLPPREDAA RVARFVTHVS DWGALATIST LEAVRGRPFA DVLSLSDGPP DATA SEQUENCE GAGSGVPYFY LSPLQLSVSN LQENPYATLT XTLAQTNFcK KHGFDPQSPL DATA SEQUENCE cVHIXLSGTV TKVNETEXDI AKHSLFIRHP EXKTWPSSHN WFFAKLNITN DATA SEQUENCE IWVLDYFGGP KIVTPEEYYN VT 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 11 G C 0.000 175.064 174.900 0.274 0.000 0.946 11 G CA 0.000 45.234 45.100 0.224 0.000 0.502 12 S N -0.401 115.369 115.700 0.117 0.000 2.704 12 S HA 0.819 5.289 4.470 0.001 0.000 0.305 12 S C -0.192 174.133 174.600 -0.459 0.000 1.107 12 S CA -0.861 57.324 58.200 -0.024 0.000 0.993 12 S CB 2.169 65.379 63.200 0.017 0.000 1.110 12 S HN 0.728 nan 8.310 nan 0.000 0.534 13 L N 2.182 123.062 121.223 -0.572 0.000 2.455 13 L HA 0.423 4.764 4.340 0.001 0.000 0.272 13 L C -2.324 174.227 176.870 -0.531 0.000 1.174 13 L CA -1.168 53.122 54.840 -0.917 0.000 0.869 13 L CB -0.400 41.306 42.059 -0.588 0.000 1.130 13 L HN 0.547 nan 8.230 nan 0.000 0.474 14 P HA 0.182 nan 4.420 nan 0.000 0.271 14 P C -2.593 174.590 177.300 -0.196 0.000 1.233 14 P CA -0.990 61.946 63.100 -0.275 0.000 0.789 14 P CB -0.362 31.210 31.700 -0.214 0.000 0.951 15 P HA 0.043 nan 4.420 nan 0.000 0.262 15 P C 0.657 177.875 177.300 -0.136 0.000 1.182 15 P CA 0.437 63.463 63.100 -0.123 0.000 0.761 15 P CB 0.317 31.955 31.700 -0.103 0.000 0.795 16 R N 2.698 123.104 120.500 -0.157 0.000 2.189 16 R HA -0.156 4.184 4.340 0.001 0.000 0.223 16 R C 1.849 178.050 176.300 -0.165 0.000 1.092 16 R CA 1.392 57.397 56.100 -0.158 0.000 0.989 16 R CB -0.190 30.005 30.300 -0.174 0.000 0.876 16 R HN 0.657 nan 8.270 nan 0.000 0.457 17 E N 0.630 120.718 120.200 -0.186 0.000 2.347 17 E HA -0.100 4.250 4.350 0.001 0.000 0.196 17 E C -0.285 176.260 176.600 -0.092 0.000 1.008 17 E CA 0.697 57.009 56.400 -0.146 0.000 0.852 17 E CB 0.125 29.737 29.700 -0.147 0.000 0.783 17 E HN 0.097 nan 8.360 nan 0.000 0.505 18 D N 1.320 121.668 120.400 -0.087 0.000 2.563 18 D HA 0.191 4.831 4.640 0.001 0.000 0.222 18 D C 0.564 176.834 176.300 -0.049 0.000 1.145 18 D CA 0.179 54.141 54.000 -0.064 0.000 1.001 18 D CB 1.107 41.867 40.800 -0.066 0.000 1.049 18 D HN 0.290 nan 8.370 nan 0.000 0.515 19 A N 1.478 124.276 122.820 -0.038 0.000 1.933 19 A HA -0.110 4.210 4.320 0.001 0.000 0.218 19 A C 2.195 179.781 177.584 0.004 0.000 1.175 19 A CA 1.677 53.702 52.037 -0.020 0.000 0.628 19 A CB -0.176 18.812 19.000 -0.018 0.000 0.814 19 A HN 0.471 nan 8.150 nan 0.000 0.444 20 A N -0.205 122.614 122.820 -0.000 0.000 1.877 20 A HA -0.183 4.137 4.320 0.001 0.000 0.216 20 A C 2.273 179.862 177.584 0.007 0.000 1.186 20 A CA 1.640 53.691 52.037 0.022 0.000 0.620 20 A CB -0.455 18.543 19.000 -0.003 0.000 0.822 20 A HN 0.545 nan 8.150 nan 0.000 0.443 21 R N -0.838 119.650 120.500 -0.020 0.000 2.090 21 R HA -0.036 4.305 4.340 0.001 0.000 0.228 21 R C 2.048 178.361 176.300 0.021 0.000 1.110 21 R CA 1.245 57.331 56.100 -0.023 0.000 0.973 21 R CB -0.469 29.805 30.300 -0.044 0.000 0.869 21 R HN 0.392 nan 8.270 nan 0.000 0.440 22 V N 1.122 121.039 119.914 0.005 0.000 2.287 22 V HA -0.282 3.839 4.120 0.001 0.000 0.248 22 V C 2.455 178.624 176.094 0.125 0.000 1.053 22 V CA 2.064 64.381 62.300 0.028 0.000 1.027 22 V CB -0.747 31.064 31.823 -0.021 0.000 0.646 22 V HN 0.411 nan 8.190 nan 0.000 0.447 23 A N -0.176 122.715 122.820 0.118 0.000 1.877 23 A HA -0.209 4.111 4.320 0.001 0.000 0.216 23 A C 2.366 180.102 177.584 0.255 0.000 1.186 23 A CA 1.585 53.737 52.037 0.191 0.000 0.620 23 A CB -0.481 18.664 19.000 0.242 0.000 0.822 23 A HN 0.405 nan 8.150 nan 0.000 0.443 24 R N -1.627 118.954 120.500 0.134 0.000 2.096 24 R HA -0.116 4.224 4.340 0.001 0.000 0.235 24 R C 1.957 178.315 176.300 0.097 0.000 1.127 24 R CA 1.451 57.539 56.100 -0.021 0.000 0.968 24 R CB -1.052 29.115 30.300 -0.222 0.000 0.861 24 R HN 0.665 nan 8.270 nan 0.000 0.440 25 F N 1.236 121.182 119.950 -0.007 0.000 2.102 25 F HA -0.220 4.308 4.527 0.001 0.000 0.298 25 F C 2.224 178.033 175.800 0.015 0.000 1.105 25 F CA 1.277 59.282 58.000 0.009 0.000 1.239 25 F CB -0.181 38.798 39.000 -0.034 0.000 0.991 25 F HN -0.283 nan 8.300 nan 0.000 0.474 26 V N -0.090 119.904 119.914 0.134 0.000 2.295 26 V HA -0.333 3.787 4.120 0.001 0.000 0.246 26 V C 2.339 178.393 176.094 -0.067 0.000 1.049 26 V CA 2.435 64.734 62.300 -0.002 0.000 1.024 26 V CB -1.180 30.691 31.823 0.081 0.000 0.648 26 V HN 0.433 nan 8.190 nan 0.000 0.447 27 T N -1.125 113.447 114.554 0.030 0.000 2.652 27 T HA -0.292 4.059 4.350 0.001 0.000 0.267 27 T C 1.920 176.612 174.700 -0.012 0.000 1.039 27 T CA 2.280 64.405 62.100 0.042 0.000 1.153 27 T CB -0.413 68.545 68.868 0.150 0.000 0.863 27 T HN 0.644 nan 8.240 nan 0.000 0.428 28 H N 1.053 120.051 119.070 -0.120 0.000 2.387 28 H HA -0.043 4.513 4.556 0.001 0.000 0.299 28 H C 2.053 177.252 175.328 -0.215 0.000 1.090 28 H CA 1.693 57.650 56.048 -0.151 0.000 1.332 28 H CB -0.415 29.257 29.762 -0.150 0.000 1.386 28 H HN 0.283 nan 8.280 nan 0.000 0.516 29 V N -2.124 117.508 119.914 -0.471 0.000 3.129 29 V HA 0.118 4.238 4.120 0.001 0.000 0.259 29 V C 0.894 176.797 176.094 -0.319 0.000 1.116 29 V CA 0.473 62.477 62.300 -0.494 0.000 1.127 29 V CB -0.347 31.103 31.823 -0.621 0.000 0.742 29 V HN 0.197 nan 8.190 nan 0.000 0.474 30 S N 1.872 117.420 115.700 -0.253 0.000 2.548 30 S HA 0.281 4.752 4.470 0.001 0.000 0.277 30 S C 0.402 174.938 174.600 -0.106 0.000 1.315 30 S CA -0.137 57.937 58.200 -0.210 0.000 1.050 30 S CB 1.214 64.288 63.200 -0.210 0.000 0.918 30 S HN 0.515 nan 8.310 nan 0.000 0.497 31 D N 0.961 121.340 120.400 -0.035 0.000 2.379 31 D HA 0.145 4.785 4.640 0.001 0.000 0.208 31 D C 0.264 176.837 176.300 0.455 0.000 1.065 31 D CA 0.359 54.487 54.000 0.215 0.000 0.848 31 D CB 0.433 41.356 40.800 0.205 0.000 0.949 31 D HN 0.721 nan 8.370 nan 0.000 0.509 32 W N -0.263 121.143 121.300 0.175 0.000 2.959 32 W HA 0.608 5.269 4.660 0.001 0.000 0.358 32 W C -0.713 175.898 176.519 0.155 0.000 1.228 32 W CA -1.125 56.329 57.345 0.182 0.000 1.183 32 W CB 0.576 30.139 29.460 0.171 0.000 1.467 32 W HN -0.137 nan 8.180 nan 0.000 0.578 33 G N -0.441 108.614 108.800 0.424 0.000 2.608 33 G HA2 0.679 4.639 3.960 0.001 0.000 0.291 33 G HA3 0.679 4.639 3.960 0.001 0.000 0.291 33 G C -2.204 172.923 174.900 0.379 0.000 1.425 33 G CA -0.300 44.916 45.100 0.192 0.000 0.787 33 G HN 0.925 nan 8.290 nan 0.000 0.484 34 A N -0.411 122.554 122.820 0.242 0.000 2.304 34 A HA 0.764 5.084 4.320 0.001 0.000 0.323 34 A C -0.984 176.675 177.584 0.126 0.000 1.195 34 A CA -0.482 51.674 52.037 0.198 0.000 0.826 34 A CB 1.411 20.510 19.000 0.165 0.000 1.184 34 A HN 1.213 nan 8.150 nan 0.000 0.496 35 L N 2.573 123.847 121.223 0.085 0.000 2.322 35 L HA 0.751 5.092 4.340 0.001 0.000 0.281 35 L C 0.222 177.128 176.870 0.059 0.000 1.014 35 L CA 0.017 54.891 54.840 0.056 0.000 0.815 35 L CB 1.567 43.607 42.059 -0.032 0.000 1.247 35 L HN 0.793 nan 8.230 nan 0.000 0.421 36 A N 3.113 125.979 122.820 0.077 0.000 2.292 36 A HA 0.808 5.129 4.320 0.001 0.000 0.319 36 A C -0.142 177.517 177.584 0.125 0.000 1.206 36 A CA 0.129 52.218 52.037 0.086 0.000 0.835 36 A CB 0.597 19.639 19.000 0.070 0.000 1.164 36 A HN 0.786 nan 8.150 nan 0.000 0.505 37 T N -0.888 113.762 114.554 0.160 0.000 2.804 37 T HA 0.684 5.034 4.350 0.001 0.000 0.290 37 T C -0.527 174.269 174.700 0.160 0.000 1.099 37 T CA -0.751 61.445 62.100 0.160 0.000 1.011 37 T CB 0.793 69.749 68.868 0.147 0.000 1.291 37 T HN 0.346 nan 8.240 nan 0.000 0.523 38 I N 2.061 122.701 120.570 0.117 0.000 2.315 38 I HA 0.350 4.521 4.170 0.001 0.000 0.291 38 I C 0.866 177.009 176.117 0.044 0.000 1.006 38 I CA -0.387 60.964 61.300 0.085 0.000 1.265 38 I CB 1.224 39.260 38.000 0.059 0.000 1.387 38 I HN 0.816 nan 8.210 nan 0.000 0.475 39 S N 3.941 119.660 115.700 0.033 0.000 2.549 39 S HA 0.127 4.598 4.470 0.001 0.000 0.283 39 S C 1.144 175.694 174.600 -0.083 0.000 1.320 39 S CA -0.175 57.967 58.200 -0.097 0.000 1.058 39 S CB 0.313 63.442 63.200 -0.118 0.000 0.882 39 S HN 0.772 nan 8.310 nan 0.000 0.498 40 T N 2.949 117.428 114.554 -0.124 0.000 3.134 40 T HA 0.334 4.685 4.350 0.001 0.000 0.260 40 T C 0.296 174.931 174.700 -0.108 0.000 1.027 40 T CA -0.328 61.718 62.100 -0.091 0.000 0.913 40 T CB -0.463 68.360 68.868 -0.076 0.000 1.046 40 T HN 0.440 nan 8.240 nan 0.000 0.553 41 L N 2.094 123.227 121.223 -0.149 0.000 2.367 41 L HA 0.372 4.712 4.340 0.001 0.000 0.275 41 L C 1.990 178.814 176.870 -0.077 0.000 1.129 41 L CA -0.540 54.224 54.840 -0.126 0.000 0.839 41 L CB 0.784 42.745 42.059 -0.164 0.000 1.133 41 L HN 0.067 nan 8.230 nan 0.000 0.453 42 E N 3.313 123.478 120.200 -0.059 0.000 2.065 42 E HA -0.282 4.068 4.350 0.001 0.000 0.201 42 E C 1.990 178.573 176.600 -0.029 0.000 1.016 42 E CA 2.201 58.578 56.400 -0.039 0.000 0.818 42 E CB -0.010 29.669 29.700 -0.034 0.000 0.749 42 E HN 0.744 nan 8.360 nan 0.000 0.453 43 A N -0.172 122.631 122.820 -0.028 0.000 1.978 43 A HA -0.132 4.188 4.320 0.001 0.000 0.220 43 A C 1.803 179.384 177.584 -0.005 0.000 1.170 43 A CA 2.034 54.062 52.037 -0.014 0.000 0.636 43 A CB -0.338 18.657 19.000 -0.009 0.000 0.810 43 A HN 0.554 nan 8.150 nan 0.000 0.448 44 V N -3.476 116.432 119.914 -0.010 0.000 2.841 44 V HA 0.392 4.512 4.120 0.001 0.000 0.363 44 V C 0.134 176.228 176.094 -0.000 0.000 1.330 44 V CA -0.468 61.838 62.300 0.010 0.000 1.207 44 V CB -0.677 31.173 31.823 0.045 0.000 1.318 44 V HN 0.431 nan 8.190 nan 0.000 0.603 45 R N 1.171 121.663 120.500 -0.014 0.000 2.522 45 R HA 0.440 4.781 4.340 0.001 0.000 0.284 45 R C 1.444 177.742 176.300 -0.003 0.000 1.032 45 R CA 1.475 57.563 56.100 -0.019 0.000 1.049 45 R CB 0.388 30.674 30.300 -0.023 0.000 0.956 45 R HN 1.167 nan 8.270 nan 0.000 0.422 46 G N 3.413 112.213 108.800 0.000 0.000 2.225 46 G HA2 -0.308 3.652 3.960 0.001 0.000 0.254 46 G HA3 -0.308 3.652 3.960 0.001 0.000 0.254 46 G C 0.240 175.157 174.900 0.028 0.000 0.988 46 G CA 0.104 45.211 45.100 0.012 0.000 0.625 46 G HN 0.610 nan 8.290 nan 0.000 0.527 47 R N 1.523 122.047 120.500 0.041 0.000 2.594 47 R HA 0.365 4.705 4.340 0.001 0.000 0.272 47 R C -2.133 174.227 176.300 0.100 0.000 1.074 47 R CA -1.095 55.044 56.100 0.065 0.000 1.105 47 R CB 0.413 30.763 30.300 0.082 0.000 1.008 47 R HN 0.179 nan 8.270 nan 0.000 0.472 48 P HA 0.019 nan 4.420 nan 0.000 0.271 48 P C -1.064 176.339 177.300 0.171 0.000 1.216 48 P CA 0.277 63.440 63.100 0.105 0.000 0.771 48 P CB 0.439 32.170 31.700 0.051 0.000 0.864 49 F N 2.294 122.253 119.950 0.013 0.000 2.563 49 F HA 0.672 5.200 4.527 0.001 0.000 0.316 49 F C -0.955 174.856 175.800 0.018 0.000 1.076 49 F CA -0.722 57.285 58.000 0.012 0.000 0.921 49 F CB 2.011 41.016 39.000 0.009 0.000 1.209 49 F HN 0.445 nan 8.300 nan 0.000 0.462 50 A N 3.392 125.831 122.820 -0.634 0.000 2.435 50 A HA 0.707 5.028 4.320 0.001 0.000 0.304 50 A C -1.884 175.441 177.584 -0.431 0.000 1.064 50 A CA -0.396 51.436 52.037 -0.341 0.000 0.727 50 A CB 1.631 20.493 19.000 -0.230 0.000 1.284 50 A HN 0.700 nan 8.150 nan 0.000 0.415 51 D N -0.063 120.257 120.400 -0.133 0.000 2.648 51 D HA 0.443 5.083 4.640 0.001 0.000 0.244 51 D C -1.659 174.664 176.300 0.038 0.000 1.244 51 D CA -0.143 53.830 54.000 -0.045 0.000 0.772 51 D CB 2.100 42.952 40.800 0.087 0.000 1.379 51 D HN 0.353 nan 8.370 nan 0.000 0.428 52 V N 2.784 122.725 119.914 0.046 0.000 2.407 52 V HA 0.526 4.646 4.120 0.001 0.000 0.278 52 V C -0.091 176.078 176.094 0.125 0.000 1.037 52 V CA -0.388 61.974 62.300 0.104 0.000 0.900 52 V CB 0.950 32.758 31.823 -0.025 0.000 0.983 52 V HN 0.404 nan 8.190 nan 0.000 0.459 53 L N 3.444 124.797 121.223 0.218 0.000 2.381 53 L HA 0.533 4.873 4.340 0.001 0.000 0.268 53 L C 0.281 177.375 176.870 0.373 0.000 0.997 53 L CA -0.419 54.561 54.840 0.234 0.000 0.818 53 L CB 2.365 44.504 42.059 0.132 0.000 1.310 53 L HN 0.519 nan 8.230 nan 0.000 0.416 54 S N 2.492 118.385 115.700 0.321 0.000 2.585 54 S HA 0.630 5.100 4.470 0.001 0.000 0.273 54 S C -0.368 174.400 174.600 0.279 0.000 1.339 54 S CA -0.367 57.981 58.200 0.248 0.000 1.028 54 S CB 0.833 63.980 63.200 -0.089 0.000 0.906 54 S HN 0.410 nan 8.310 nan 0.000 0.528 55 L N -0.591 120.750 121.223 0.197 0.000 2.671 55 L HA 0.961 5.301 4.340 0.001 0.000 0.259 55 L C -0.735 176.225 176.870 0.150 0.000 1.021 55 L CA -0.612 54.315 54.840 0.144 0.000 0.871 55 L CB 1.833 43.975 42.059 0.140 0.000 1.472 55 L HN 0.503 nan 8.230 nan 0.000 0.410 56 S N -0.698 115.055 115.700 0.088 0.000 2.535 56 S HA 0.514 4.985 4.470 0.001 0.000 0.272 56 S C -1.163 173.512 174.600 0.125 0.000 1.149 56 S CA 0.071 58.351 58.200 0.132 0.000 0.888 56 S CB 1.520 64.830 63.200 0.185 0.000 1.110 56 S HN 1.060 nan 8.310 nan 0.000 0.463 57 D N 1.956 122.431 120.400 0.124 0.000 2.440 57 D HA 0.424 5.065 4.640 0.001 0.000 0.216 57 D C 0.638 177.064 176.300 0.210 0.000 1.150 57 D CA 0.412 54.485 54.000 0.122 0.000 0.832 57 D CB 0.401 41.249 40.800 0.080 0.000 0.992 57 D HN 0.938 nan 8.370 nan 0.000 0.502 58 G N 0.497 109.431 108.800 0.224 0.000 2.359 58 G HA2 0.208 4.168 3.960 0.001 0.000 0.293 58 G HA3 0.208 4.168 3.960 0.001 0.000 0.293 58 G C -3.263 171.735 174.900 0.164 0.000 1.300 58 G CA -0.904 44.305 45.100 0.182 0.000 0.888 58 G HN -0.034 nan 8.290 nan 0.000 0.541 59 P HA 0.303 nan 4.420 nan 0.000 0.274 59 P C -2.084 175.320 177.300 0.174 0.000 1.237 59 P CA -1.035 62.112 63.100 0.079 0.000 0.793 59 P CB 1.235 32.987 31.700 0.087 0.000 0.977 60 P HA -0.199 nan 4.420 nan 0.000 0.216 60 P C 1.686 179.136 177.300 0.250 0.000 1.154 60 P CA 2.315 65.479 63.100 0.107 0.000 0.865 60 P CB -0.667 31.038 31.700 0.010 0.000 0.789 61 G N -1.264 107.613 108.800 0.129 0.000 2.498 61 G HA2 0.094 4.054 3.960 0.001 0.000 0.219 61 G HA3 0.094 4.054 3.960 0.001 0.000 0.219 61 G C 0.377 175.283 174.900 0.011 0.000 1.119 61 G CA 0.742 45.889 45.100 0.077 0.000 0.766 61 G HN 0.582 nan 8.290 nan 0.000 0.552 62 A N -0.976 121.820 122.820 -0.040 0.000 2.511 62 A HA 0.639 4.959 4.320 0.001 0.000 0.292 62 A C -0.125 177.290 177.584 -0.281 0.000 1.045 62 A CA 0.099 52.015 52.037 -0.201 0.000 0.870 62 A CB 0.699 19.649 19.000 -0.083 0.000 1.361 62 A HN 0.811 nan 8.150 nan 0.000 0.396 63 G N 0.253 108.678 108.800 -0.625 0.000 2.417 63 G HA2 0.533 4.493 3.960 0.001 0.000 0.334 63 G HA3 0.533 4.493 3.960 0.001 0.000 0.334 63 G C 0.751 175.560 174.900 -0.152 0.000 1.150 63 G CA 0.196 45.119 45.100 -0.295 0.000 0.923 63 G HN 1.511 nan 8.290 nan 0.000 0.485 64 S N -0.495 115.189 115.700 -0.027 0.000 2.535 64 S HA 0.340 4.810 4.470 0.001 0.000 0.214 64 S C 1.848 176.473 174.600 0.041 0.000 0.980 64 S CA 0.899 59.099 58.200 -0.001 0.000 0.907 64 S CB 0.300 63.525 63.200 0.041 0.000 0.790 64 S HN 2.244 nan 8.310 nan 0.000 0.510 65 G N 0.922 109.729 108.800 0.012 0.000 2.234 65 G HA2 -0.277 3.683 3.960 0.001 0.000 0.260 65 G HA3 -0.277 3.683 3.960 0.001 0.000 0.260 65 G C 0.094 175.142 174.900 0.245 0.000 0.987 65 G CA 0.086 45.218 45.100 0.054 0.000 0.625 65 G HN 0.883 nan 8.290 nan 0.000 0.532 66 V N 2.420 122.398 119.914 0.106 0.000 2.439 66 V HA 0.418 4.538 4.120 0.001 0.000 0.271 66 V C -1.740 174.067 176.094 -0.477 0.000 1.040 66 V CA -1.284 60.923 62.300 -0.154 0.000 1.002 66 V CB 1.032 32.631 31.823 -0.373 0.000 1.000 66 V HN 0.176 nan 8.190 nan 0.000 0.477 67 P HA 0.317 nan 4.420 nan 0.000 0.281 67 P C -1.029 175.784 177.300 -0.811 0.000 1.286 67 P CA 0.023 62.825 63.100 -0.497 0.000 0.772 67 P CB 0.092 31.588 31.700 -0.339 0.000 0.862 68 Y N 2.743 122.778 120.300 -0.442 0.000 2.387 68 Y HA 0.583 5.134 4.550 0.001 0.000 0.330 68 Y C 0.281 175.877 175.900 -0.507 0.000 1.133 68 Y CA -0.629 57.252 58.100 -0.367 0.000 1.152 68 Y CB 1.162 39.574 38.460 -0.080 0.000 1.215 68 Y HN 0.241 nan 8.280 nan 0.000 0.466 69 F N 0.738 120.915 119.950 0.378 0.000 2.588 69 F HA 0.340 4.868 4.527 0.001 0.000 0.314 69 F C -1.142 174.844 175.800 0.309 0.000 1.069 69 F CA -1.472 56.691 58.000 0.271 0.000 0.931 69 F CB 1.151 40.265 39.000 0.191 0.000 1.260 69 F HN 0.272 nan 8.300 nan 0.000 0.465 70 Y N 3.871 124.322 120.300 0.252 0.000 2.356 70 Y HA 0.718 5.269 4.550 0.001 0.000 0.334 70 Y C -1.265 174.747 175.900 0.187 0.000 0.958 70 Y CA -1.438 56.680 58.100 0.030 0.000 1.196 70 Y CB 0.587 39.004 38.460 -0.071 0.000 1.137 70 Y HN 0.431 nan 8.280 nan 0.000 0.485 71 L N 3.850 124.964 121.223 -0.181 0.000 2.341 71 L HA 0.638 4.978 4.340 0.001 0.000 0.267 71 L C -0.325 176.266 176.870 -0.464 0.000 1.009 71 L CA -1.113 53.569 54.840 -0.263 0.000 0.819 71 L CB 2.230 43.912 42.059 -0.628 0.000 1.323 71 L HN 0.457 nan 8.230 nan 0.000 0.425 72 S N 0.567 116.022 115.700 -0.408 0.000 2.503 72 S HA 0.510 4.981 4.470 0.001 0.000 0.301 72 S C -2.150 172.340 174.600 -0.184 0.000 1.087 72 S CA -1.548 56.306 58.200 -0.577 0.000 1.042 72 S CB 1.831 64.356 63.200 -1.124 0.000 1.043 72 S HN 0.346 nan 8.310 nan 0.000 0.489 73 P HA -0.003 nan 4.420 nan 0.000 0.223 73 P C 1.062 178.294 177.300 -0.113 0.000 1.144 73 P CA 0.831 63.925 63.100 -0.010 0.000 0.783 73 P CB -0.004 31.680 31.700 -0.026 0.000 0.771 74 L N -1.600 119.493 121.223 -0.216 0.000 2.376 74 L HA -0.073 4.267 4.340 0.001 0.000 0.219 74 L C 1.267 178.042 176.870 -0.158 0.000 1.133 74 L CA 0.642 55.350 54.840 -0.221 0.000 0.816 74 L CB -0.689 41.169 42.059 -0.334 0.000 0.933 74 L HN 0.090 nan 8.230 nan 0.000 0.449 75 Q N 0.142 119.862 119.800 -0.134 0.000 2.352 75 Q HA 0.065 4.406 4.340 0.001 0.000 0.260 75 Q C 1.138 177.104 176.000 -0.057 0.000 0.976 75 Q CA -0.271 55.486 55.803 -0.075 0.000 0.881 75 Q CB 1.397 30.106 28.738 -0.048 0.000 1.235 75 Q HN 0.281 nan 8.270 nan 0.000 0.419 76 L N 1.115 122.313 121.223 -0.042 0.000 2.012 76 L HA -0.265 4.075 4.340 0.001 0.000 0.210 76 L C 2.202 179.026 176.870 -0.077 0.000 1.073 76 L CA 1.186 55.970 54.840 -0.093 0.000 0.748 76 L CB -0.413 41.598 42.059 -0.080 0.000 0.891 76 L HN 0.691 nan 8.230 nan 0.000 0.431 77 S N -0.561 115.158 115.700 0.032 0.000 2.374 77 S HA -0.170 4.301 4.470 0.001 0.000 0.227 77 S C 1.974 176.587 174.600 0.022 0.000 1.037 77 S CA 1.383 59.616 58.200 0.054 0.000 1.024 77 S CB -0.218 63.017 63.200 0.059 0.000 0.861 77 S HN 0.186 nan 8.310 nan 0.000 0.456 78 V N 2.179 122.105 119.914 0.019 0.000 2.379 78 V HA -0.149 3.972 4.120 0.001 0.000 0.245 78 V C 2.603 178.716 176.094 0.032 0.000 1.044 78 V CA 1.805 64.142 62.300 0.062 0.000 1.036 78 V CB -1.075 30.811 31.823 0.105 0.000 0.664 78 V HN 0.679 nan 8.190 nan 0.000 0.453 79 S N 1.214 116.904 115.700 -0.017 0.000 2.374 79 S HA -0.283 4.188 4.470 0.001 0.000 0.227 79 S C 1.774 176.353 174.600 -0.035 0.000 1.037 79 S CA 1.896 60.072 58.200 -0.040 0.000 1.024 79 S CB -0.715 62.438 63.200 -0.078 0.000 0.861 79 S HN 0.618 nan 8.310 nan 0.000 0.456 80 N N 2.177 120.852 118.700 -0.041 0.000 2.142 80 N HA 0.094 4.835 4.740 0.001 0.000 0.186 80 N C 1.743 177.265 175.510 0.019 0.000 1.023 80 N CA 1.246 54.282 53.050 -0.023 0.000 0.852 80 N CB -0.736 37.740 38.487 -0.019 0.000 0.998 80 N HN 0.415 nan 8.380 nan 0.000 0.424 81 L N 1.183 122.429 121.223 0.039 0.000 2.201 81 L HA -0.107 4.234 4.340 0.001 0.000 0.212 81 L C 2.175 179.077 176.870 0.053 0.000 1.105 81 L CA 0.830 55.708 54.840 0.062 0.000 0.775 81 L CB -0.270 41.839 42.059 0.083 0.000 0.913 81 L HN 0.162 nan 8.230 nan 0.000 0.440 82 Q N -0.245 119.575 119.800 0.034 0.000 2.230 82 Q HA -0.134 4.206 4.340 0.001 0.000 0.202 82 Q C 1.733 177.740 176.000 0.012 0.000 0.963 82 Q CA 0.898 56.710 55.803 0.015 0.000 0.866 82 Q CB 0.041 28.777 28.738 -0.004 0.000 0.931 82 Q HN 0.517 nan 8.270 nan 0.000 0.452 83 E N 0.474 120.681 120.200 0.012 0.000 2.318 83 E HA 0.024 4.375 4.350 0.001 0.000 0.193 83 E C 0.361 176.980 176.600 0.032 0.000 0.998 83 E CA 0.304 56.712 56.400 0.013 0.000 0.859 83 E CB 0.219 29.919 29.700 0.001 0.000 0.812 83 E HN 0.131 nan 8.360 nan 0.000 0.492 84 N N -0.150 118.580 118.700 0.050 0.000 2.752 84 N HA 0.065 4.805 4.740 0.001 0.000 0.268 84 N C -2.646 172.927 175.510 0.105 0.000 1.190 84 N CA -1.103 51.995 53.050 0.080 0.000 0.897 84 N CB 1.529 40.063 38.487 0.080 0.000 1.515 84 N HN -0.273 nan 8.380 nan 0.000 0.567 85 P HA 0.027 nan 4.420 nan 0.000 0.245 85 P C -0.024 177.337 177.300 0.101 0.000 1.212 85 P CA 0.137 63.296 63.100 0.097 0.000 0.774 85 P CB -0.112 31.635 31.700 0.079 0.000 0.999 86 Y N 1.544 121.885 120.300 0.068 0.000 2.425 86 Y HA 0.300 4.851 4.550 0.001 0.000 0.331 86 Y C 0.622 176.569 175.900 0.079 0.000 1.157 86 Y CA 0.279 58.425 58.100 0.076 0.000 1.372 86 Y CB 0.472 38.974 38.460 0.070 0.000 1.253 86 Y HN 0.069 nan 8.280 nan 0.000 0.536 87 A N 3.084 125.967 122.820 0.104 0.000 2.602 87 A HA 0.776 5.097 4.320 0.001 0.000 0.290 87 A C -1.155 176.541 177.584 0.188 0.000 1.114 87 A CA -0.755 51.387 52.037 0.176 0.000 0.683 87 A CB 1.590 20.638 19.000 0.080 0.000 1.281 87 A HN 0.514 nan 8.150 nan 0.000 0.416 88 T N 0.962 115.628 114.554 0.187 0.000 2.881 88 T HA 0.549 4.900 4.350 0.001 0.000 0.290 88 T C -1.311 173.474 174.700 0.142 0.000 1.000 88 T CA -0.239 61.971 62.100 0.185 0.000 0.978 88 T CB 1.178 70.157 68.868 0.184 0.000 0.997 88 T HN 0.798 nan 8.240 nan 0.000 0.443 89 L N 3.106 124.421 121.223 0.153 0.000 2.307 89 L HA 0.807 5.148 4.340 0.001 0.000 0.284 89 L C 0.100 177.051 176.870 0.135 0.000 1.023 89 L CA 0.202 55.135 54.840 0.156 0.000 0.810 89 L CB 1.754 43.940 42.059 0.212 0.000 1.231 89 L HN 0.686 nan 8.230 nan 0.000 0.423 93 L N 2.611 123.895 121.223 0.103 0.000 2.549 93 L HA 0.087 4.428 4.340 0.001 0.000 0.230 93 L C 2.797 179.780 176.870 0.188 0.000 1.162 93 L CA 1.278 56.203 54.840 0.141 0.000 0.834 93 L CB -0.549 41.632 42.059 0.203 0.000 0.947 93 L HN 0.848 nan 8.230 nan 0.000 0.452 94 A N -0.388 122.524 122.820 0.153 0.000 2.172 94 A HA -0.180 4.141 4.320 0.001 0.000 0.216 94 A C 2.104 179.756 177.584 0.114 0.000 1.154 94 A CA 0.923 53.045 52.037 0.142 0.000 0.701 94 A CB -0.253 18.818 19.000 0.117 0.000 0.789 94 A HN 0.505 nan 8.150 nan 0.000 0.465 95 Q N 0.035 119.862 119.800 0.044 0.000 2.436 95 Q HA -0.005 4.335 4.340 0.001 0.000 0.209 95 Q C 1.111 177.157 176.000 0.076 0.000 0.965 95 Q CA 1.029 56.858 55.803 0.043 0.000 0.910 95 Q CB -0.142 28.436 28.738 -0.267 0.000 0.980 95 Q HN 0.828 nan 8.270 nan 0.000 0.491 96 T N -3.038 111.567 114.554 0.085 0.000 2.864 96 T HA 0.178 4.528 4.350 0.001 0.000 0.276 96 T C 0.735 175.513 174.700 0.130 0.000 1.006 96 T CA -0.815 61.346 62.100 0.102 0.000 0.970 96 T CB 0.768 69.700 68.868 0.107 0.000 1.420 96 T HN -0.120 nan 8.240 nan 0.000 0.601 97 N N -0.913 117.861 118.700 0.123 0.000 2.398 97 N HA 0.075 4.815 4.740 0.001 0.000 0.188 97 N C 1.040 176.607 175.510 0.094 0.000 1.122 97 N CA -0.093 53.010 53.050 0.088 0.000 0.866 97 N CB -0.265 38.249 38.487 0.044 0.000 0.970 97 N HN 0.584 nan 8.380 nan 0.000 0.462 98 F N 1.211 121.186 119.950 0.042 0.000 2.102 98 F HA -0.209 4.319 4.527 0.001 0.000 0.298 98 F C 2.273 178.116 175.800 0.073 0.000 1.105 98 F CA 1.429 59.468 58.000 0.065 0.000 1.239 98 F CB -0.321 38.782 39.000 0.172 0.000 0.991 98 F HN 0.059 nan 8.300 nan 0.000 0.474 99 c N 0.309 119.007 118.600 0.163 0.000 2.486 99 c HA -0.051 4.519 4.570 0.001 0.000 0.279 99 c C 2.561 176.608 174.090 -0.073 0.000 1.302 99 c CA 0.743 57.124 56.329 0.087 0.000 1.720 99 c CB -1.110 41.563 42.510 0.272 0.000 2.030 99 c HN 0.398 nan 8.230 nan 0.000 0.490 100 K N 1.174 121.553 120.400 -0.036 0.000 2.063 100 K HA -0.141 4.179 4.320 0.001 0.000 0.208 100 K C 2.299 178.799 176.600 -0.166 0.000 1.048 100 K CA 1.099 57.345 56.287 -0.067 0.000 0.928 100 K CB -0.121 32.365 32.500 -0.023 0.000 0.713 100 K HN 0.270 nan 8.250 nan 0.000 0.442 101 K N 0.155 120.408 120.400 -0.246 0.000 2.097 101 K HA -0.116 4.204 4.320 0.001 0.000 0.206 101 K C 1.603 177.903 176.600 -0.501 0.000 1.049 101 K CA 1.429 57.504 56.287 -0.353 0.000 0.933 101 K CB 0.004 32.263 32.500 -0.402 0.000 0.717 101 K HN 0.316 nan 8.250 nan 0.000 0.442 102 H N -1.131 117.549 119.070 -0.651 0.000 2.551 102 H HA 0.120 4.676 4.556 0.001 0.000 0.271 102 H C 0.845 175.688 175.328 -0.808 0.000 0.984 102 H CA 0.776 56.251 56.048 -0.956 0.000 1.164 102 H CB 0.544 29.144 29.762 -1.936 0.000 1.437 102 H HN 0.427 nan 8.280 nan 0.000 0.550 103 G N 1.113 109.693 108.800 -0.367 0.000 2.160 103 G HA2 -0.274 3.687 3.960 0.001 0.000 0.251 103 G HA3 -0.274 3.687 3.960 0.001 0.000 0.251 103 G C -0.334 174.573 174.900 0.011 0.000 1.008 103 G CA -0.123 44.890 45.100 -0.145 0.000 0.724 103 G HN 0.122 nan 8.290 nan 0.000 0.514 104 F N 1.237 121.180 119.950 -0.013 0.000 2.445 104 F HA 0.432 4.959 4.527 0.001 0.000 0.359 104 F C 0.872 176.684 175.800 0.021 0.000 1.101 104 F CA -1.663 56.336 58.000 -0.001 0.000 1.177 104 F CB 0.650 39.653 39.000 0.005 0.000 1.110 104 F HN 0.164 nan 8.300 nan 0.000 0.522 105 D N 5.084 125.612 120.400 0.212 0.000 2.443 105 D HA 0.074 4.714 4.640 0.001 0.000 0.239 105 D C -1.588 174.786 176.300 0.123 0.000 1.136 105 D CA -0.978 53.097 54.000 0.125 0.000 0.879 105 D CB 1.079 41.928 40.800 0.082 0.000 1.195 105 D HN 0.194 nan 8.370 nan 0.000 0.443 106 P HA -0.187 nan 4.420 nan 0.000 0.217 106 P C 0.695 178.011 177.300 0.028 0.000 1.148 106 P CA 1.189 64.333 63.100 0.074 0.000 0.828 106 P CB 0.127 31.853 31.700 0.044 0.000 0.783 107 Q N -0.858 118.952 119.800 0.017 0.000 2.360 107 Q HA 0.067 4.408 4.340 0.001 0.000 0.202 107 Q C 0.419 176.447 176.000 0.046 0.000 0.915 107 Q CA -0.129 55.669 55.803 -0.008 0.000 0.943 107 Q CB 0.063 28.795 28.738 -0.011 0.000 1.064 107 Q HN 0.055 nan 8.270 nan 0.000 0.511 108 S N 0.871 116.603 115.700 0.052 0.000 2.549 108 S HA 0.147 4.617 4.470 0.001 0.000 0.279 108 S C -1.798 172.818 174.600 0.027 0.000 1.321 108 S CA -1.474 56.736 58.200 0.016 0.000 1.054 108 S CB 0.876 64.062 63.200 -0.022 0.000 0.899 108 S HN 0.141 nan 8.310 nan 0.000 0.497 109 P HA -0.022 nan 4.420 nan 0.000 0.228 109 P C 1.156 178.397 177.300 -0.098 0.000 1.151 109 P CA 0.778 63.872 63.100 -0.009 0.000 0.770 109 P CB -0.070 31.607 31.700 -0.039 0.000 0.786 110 L N -1.302 119.752 121.223 -0.281 0.000 2.201 110 L HA -0.062 4.279 4.340 0.001 0.000 0.212 110 L C 1.575 178.340 176.870 -0.174 0.000 1.105 110 L CA 0.582 55.106 54.840 -0.527 0.000 0.775 110 L CB -0.783 40.450 42.059 -1.377 0.000 0.913 110 L HN 0.024 nan 8.230 nan 0.000 0.440 111 c N 2.119 120.749 118.600 0.051 0.000 2.210 111 c HA 0.334 4.904 4.570 0.001 0.000 0.377 111 c C 0.863 175.119 174.090 0.276 0.000 1.037 111 c CA -1.215 55.313 56.329 0.331 0.000 1.405 111 c CB -1.273 41.415 42.510 0.297 0.000 1.802 111 c HN 0.045 nan 8.230 nan 0.000 0.495 112 V N 7.344 127.409 119.914 0.251 0.000 2.617 112 V HA 0.158 4.279 4.120 0.001 0.000 0.304 112 V C 0.523 176.735 176.094 0.197 0.000 1.040 112 V CA 0.658 63.044 62.300 0.143 0.000 1.149 112 V CB -0.121 31.742 31.823 0.068 0.000 0.914 112 V HN 0.983 nan 8.190 nan 0.000 0.487 113 H N 3.415 122.520 119.070 0.060 0.000 2.821 113 H HA 0.883 5.440 4.556 0.001 0.000 0.373 113 H C -0.489 174.876 175.328 0.061 0.000 1.165 113 H CA -1.167 54.910 56.048 0.049 0.000 1.154 113 H CB 1.839 31.624 29.762 0.037 0.000 1.765 113 H HN 0.606 nan 8.280 nan 0.000 0.549 117 S N 0.502 116.314 115.700 0.186 0.000 2.566 117 S HA 1.007 5.478 4.470 0.001 0.000 0.298 117 S C -0.045 174.561 174.600 0.010 0.000 1.083 117 S CA 0.456 58.794 58.200 0.229 0.000 0.978 117 S CB 2.126 65.659 63.200 0.555 0.000 1.073 117 S HN 1.027 nan 8.310 nan 0.000 0.491 118 G N 1.346 109.959 108.800 -0.311 0.000 2.512 118 G HA2 0.380 4.340 3.960 0.001 0.000 0.181 118 G HA3 0.380 4.340 3.960 0.001 0.000 0.181 118 G C -0.824 173.601 174.900 -0.791 0.000 1.173 118 G CA 0.143 44.941 45.100 -0.503 0.000 0.988 118 G HN 1.149 nan 8.290 nan 0.000 0.485 119 T N -1.899 112.451 114.554 -0.341 0.000 2.908 119 T HA 0.703 5.054 4.350 0.001 0.000 0.290 119 T C -0.794 173.897 174.700 -0.016 0.000 1.034 119 T CA -0.661 61.321 62.100 -0.196 0.000 1.010 119 T CB 1.987 70.801 68.868 -0.090 0.000 1.068 119 T HN 0.929 nan 8.240 nan 0.000 0.481 120 V N 3.151 123.094 119.914 0.048 0.000 2.394 120 V HA 0.705 4.825 4.120 0.001 0.000 0.282 120 V C 0.510 176.705 176.094 0.169 0.000 1.031 120 V CA -0.520 61.872 62.300 0.153 0.000 0.881 120 V CB 1.059 32.970 31.823 0.147 0.000 0.982 120 V HN 1.278 nan 8.190 nan 0.000 0.451 121 T N 1.396 116.079 114.554 0.216 0.000 2.909 121 T HA 0.515 4.865 4.350 0.001 0.000 0.299 121 T C -0.592 174.286 174.700 0.297 0.000 1.073 121 T CA -0.974 61.247 62.100 0.202 0.000 0.999 121 T CB 1.775 70.725 68.868 0.137 0.000 1.098 121 T HN 0.579 nan 8.240 nan 0.000 0.477 122 K N 1.865 122.428 120.400 0.272 0.000 2.448 122 K HA 0.315 4.635 4.320 0.001 0.000 0.278 122 K C 0.368 177.136 176.600 0.280 0.000 1.009 122 K CA -0.636 55.859 56.287 0.348 0.000 0.995 122 K CB 0.243 32.807 32.500 0.106 0.000 0.917 122 K HN 0.650 nan 8.250 nan 0.000 0.481 123 V N 1.833 121.951 119.914 0.340 0.000 2.649 123 V HA 0.169 4.290 4.120 0.001 0.000 0.292 123 V C -0.268 175.932 176.094 0.178 0.000 1.055 123 V CA -0.951 61.499 62.300 0.250 0.000 1.023 123 V CB 0.754 32.729 31.823 0.253 0.000 0.992 123 V HN 0.925 nan 8.190 nan 0.000 0.480 124 N N 2.753 121.525 118.700 0.120 0.000 2.513 124 N HA 0.177 4.918 4.740 0.001 0.000 0.268 124 N C 0.802 176.344 175.510 0.054 0.000 1.180 124 N CA 0.034 53.131 53.050 0.079 0.000 0.948 124 N CB 0.565 39.086 38.487 0.056 0.000 1.083 124 N HN 1.063 nan 8.380 nan 0.000 0.455 125 E N 0.491 120.719 120.200 0.047 0.000 3.442 125 E HA -0.505 3.846 4.350 0.001 0.000 0.345 125 E C 1.028 177.620 176.600 -0.014 0.000 1.218 125 E CA 2.892 59.303 56.400 0.019 0.000 1.674 125 E CB -2.078 27.632 29.700 0.015 0.000 1.582 125 E HN 0.764 nan 8.360 nan 0.000 0.332 126 T N -0.531 114.014 114.554 -0.015 0.000 2.788 126 T HA -0.107 4.244 4.350 0.001 0.000 0.268 126 T C 1.215 175.878 174.700 -0.063 0.000 1.044 126 T CA 1.545 63.624 62.100 -0.035 0.000 1.139 126 T CB -0.292 68.562 68.868 -0.022 0.000 0.867 126 T HN 0.467 nan 8.240 nan 0.000 0.454 130 I N 2.430 122.784 120.570 -0.360 0.000 2.113 130 I HA -0.199 3.972 4.170 0.001 0.000 0.238 130 I C 2.818 178.619 176.117 -0.526 0.000 1.070 130 I CA 1.814 62.917 61.300 -0.328 0.000 1.332 130 I CB -0.244 37.614 38.000 -0.237 0.000 1.044 130 I HN -0.022 nan 8.210 nan 0.000 0.402 131 A N 0.847 123.143 122.820 -0.873 0.000 1.892 131 A HA -0.328 3.993 4.320 0.001 0.000 0.218 131 A C 2.395 179.477 177.584 -0.837 0.000 1.188 131 A CA 2.449 53.806 52.037 -1.133 0.000 0.631 131 A CB -0.738 17.645 19.000 -1.027 0.000 0.822 131 A HN 0.413 nan 8.150 nan 0.000 0.447 132 K N -1.597 118.086 120.400 -1.196 0.000 2.057 132 K HA -0.263 4.057 4.320 0.001 0.000 0.207 132 K C 2.048 178.177 176.600 -0.786 0.000 1.049 132 K CA 1.941 57.395 56.287 -1.389 0.000 0.931 132 K CB -0.307 31.255 32.500 -1.565 0.000 0.714 132 K HN 0.691 nan 8.250 nan 0.000 0.440 133 H N -0.039 118.702 119.070 -0.548 0.000 2.333 133 H HA 0.046 4.603 4.556 0.001 0.000 0.302 133 H C 1.891 177.118 175.328 -0.168 0.000 1.075 133 H CA 2.140 58.013 56.048 -0.293 0.000 1.348 133 H CB -0.156 29.478 29.762 -0.213 0.000 1.393 133 H HN 0.144 nan 8.280 nan 0.000 0.509 134 S N 0.144 115.727 115.700 -0.194 0.000 2.372 134 S HA -0.206 4.264 4.470 0.001 0.000 0.227 134 S C 2.229 176.799 174.600 -0.050 0.000 1.044 134 S CA 1.747 59.889 58.200 -0.097 0.000 1.050 134 S CB -0.425 62.785 63.200 0.016 0.000 0.901 134 S HN 0.337 nan 8.310 nan 0.000 0.447 135 L N -0.353 120.849 121.223 -0.035 0.000 2.049 135 L HA 0.056 4.396 4.340 0.001 0.000 0.203 135 L C 2.227 179.227 176.870 0.217 0.000 1.074 135 L CA 1.239 56.161 54.840 0.137 0.000 0.749 135 L CB -0.537 41.623 42.059 0.168 0.000 0.907 135 L HN 0.279 nan 8.230 nan 0.000 0.439 136 F N -0.724 119.109 119.950 -0.196 0.000 2.216 136 F HA -0.265 4.263 4.527 0.001 0.000 0.300 136 F C 2.463 178.136 175.800 -0.211 0.000 1.085 136 F CA 0.362 58.230 58.000 -0.221 0.000 1.326 136 F CB -0.048 38.816 39.000 -0.227 0.000 1.027 136 F HN 0.089 nan 8.300 nan 0.000 0.497 137 I N 0.610 121.118 120.570 -0.104 0.000 2.493 137 I HA -0.199 3.971 4.170 0.001 0.000 0.254 137 I C 1.930 177.964 176.117 -0.139 0.000 1.160 137 I CA 1.608 62.788 61.300 -0.201 0.000 1.445 137 I CB -0.373 37.338 38.000 -0.481 0.000 1.086 137 I HN -0.056 nan 8.210 nan 0.000 0.433 138 R N -1.497 118.939 120.500 -0.106 0.000 2.335 138 R HA 0.215 4.556 4.340 0.001 0.000 0.210 138 R C 0.069 176.133 176.300 -0.393 0.000 0.892 138 R CA 0.142 56.123 56.100 -0.199 0.000 1.048 138 R CB 0.267 30.467 30.300 -0.167 0.000 1.067 138 R HN 0.348 nan 8.270 nan 0.000 0.524 139 H N 0.807 119.818 119.070 -0.099 0.000 2.336 139 H HA 0.177 4.734 4.556 0.001 0.000 0.230 139 H C -1.891 173.259 175.328 -0.296 0.000 1.426 139 H CA -1.689 54.264 56.048 -0.158 0.000 1.359 139 H CB 1.275 30.943 29.762 -0.156 0.000 1.555 139 H HN 0.006 nan 8.280 nan 0.000 0.512 140 P HA -0.181 nan 4.420 nan 0.000 0.220 140 P C 0.844 177.943 177.300 -0.335 0.000 1.144 140 P CA 0.980 63.938 63.100 -0.237 0.000 0.800 140 P CB 0.957 32.570 31.700 -0.146 0.000 0.772 144 T N -1.763 112.638 114.554 -0.255 0.000 3.086 144 T HA 0.108 4.458 4.350 0.001 0.000 0.250 144 T C 0.258 175.031 174.700 0.120 0.000 1.074 144 T CA -0.434 61.644 62.100 -0.037 0.000 0.988 144 T CB -0.131 68.734 68.868 -0.005 0.000 0.988 144 T HN 0.037 nan 8.240 nan 0.000 0.530 145 W N 4.216 125.399 121.300 -0.196 0.000 2.223 145 W HA 0.334 4.994 4.660 0.001 0.000 0.334 145 W C -2.182 174.341 176.519 0.007 0.000 1.334 145 W CA -2.847 54.382 57.345 -0.193 0.000 1.246 145 W CB -0.307 28.794 29.460 -0.599 0.000 1.184 145 W HN 0.099 nan 8.180 nan 0.000 0.563 146 P HA -0.015 nan 4.420 nan 0.000 0.263 146 P C 0.694 178.188 177.300 0.323 0.000 1.195 146 P CA 0.377 63.562 63.100 0.142 0.000 0.762 146 P CB 0.845 32.473 31.700 -0.120 0.000 0.799 147 S N 2.445 118.316 115.700 0.285 0.000 2.419 147 S HA -0.158 4.313 4.470 0.001 0.000 0.235 147 S C 1.951 176.683 174.600 0.221 0.000 1.019 147 S CA 1.824 60.200 58.200 0.294 0.000 0.982 147 S CB -0.572 62.753 63.200 0.209 0.000 0.789 147 S HN 0.734 nan 8.310 nan 0.000 0.490 148 S N 1.225 117.054 115.700 0.215 0.000 2.419 148 S HA -0.164 4.306 4.470 0.001 0.000 0.235 148 S C 1.250 175.917 174.600 0.111 0.000 1.019 148 S CA 1.002 59.308 58.200 0.176 0.000 0.982 148 S CB -0.836 62.489 63.200 0.209 0.000 0.789 148 S HN 0.741 nan 8.310 nan 0.000 0.490 149 H N 1.912 120.859 119.070 -0.205 0.000 2.547 149 H HA 0.176 4.732 4.556 0.001 0.000 0.266 149 H C -0.074 174.880 175.328 -0.625 0.000 0.988 149 H CA 0.062 55.794 56.048 -0.526 0.000 1.147 149 H CB -0.152 29.097 29.762 -0.854 0.000 1.365 149 H HN 0.345 nan 8.280 nan 0.000 0.589 150 N N 0.381 118.961 118.700 -0.201 0.000 2.714 150 N HA -0.175 4.566 4.740 0.001 0.000 0.253 150 N C -1.053 174.414 175.510 -0.071 0.000 1.024 150 N CA 0.598 53.605 53.050 -0.073 0.000 0.726 150 N CB -1.666 36.794 38.487 -0.046 0.000 0.908 150 N HN 0.427 nan 8.380 nan 0.000 0.542 151 W N 0.814 122.116 121.300 0.005 0.000 2.257 151 W HA 0.257 4.918 4.660 0.001 0.000 0.337 151 W C 1.265 177.748 176.519 -0.061 0.000 1.321 151 W CA -0.408 56.766 57.345 -0.284 0.000 1.267 151 W CB 0.131 29.184 29.460 -0.678 0.000 1.187 151 W HN 0.244 nan 8.180 nan 0.000 0.565 152 F N 0.597 120.550 119.950 0.004 0.000 2.629 152 F HA 0.737 5.264 4.527 0.001 0.000 0.316 152 F C -1.249 174.584 175.800 0.054 0.000 1.081 152 F CA -2.517 55.533 58.000 0.083 0.000 0.954 152 F CB 0.822 39.897 39.000 0.125 0.000 1.337 152 F HN 0.027 nan 8.300 nan 0.000 0.474 153 F N 1.646 121.913 119.950 0.528 0.000 2.394 153 F HA 0.745 5.273 4.527 0.001 0.000 0.340 153 F C 0.491 176.558 175.800 0.445 0.000 1.105 153 F CA -0.351 57.885 58.000 0.392 0.000 1.124 153 F CB 1.534 40.652 39.000 0.198 0.000 1.145 153 F HN 0.855 nan 8.300 nan 0.000 0.505 154 A N 3.449 126.607 122.820 0.563 0.000 2.479 154 A HA 0.860 5.180 4.320 0.001 0.000 0.296 154 A C -1.117 176.803 177.584 0.560 0.000 1.121 154 A CA -0.872 51.508 52.037 0.571 0.000 0.743 154 A CB 2.005 21.340 19.000 0.559 0.000 1.323 154 A HN 0.768 nan 8.150 nan 0.000 0.415 155 K N 0.099 120.778 120.400 0.466 0.000 2.482 155 K HA 0.735 5.055 4.320 0.001 0.000 0.257 155 K C -1.764 175.017 176.600 0.302 0.000 0.969 155 K CA -0.793 55.667 56.287 0.288 0.000 0.842 155 K CB 1.734 34.355 32.500 0.202 0.000 1.359 155 K HN 0.542 nan 8.250 nan 0.000 0.441 156 L N 2.339 123.684 121.223 0.203 0.000 2.260 156 L HA 0.311 4.651 4.340 0.001 0.000 0.289 156 L C -1.053 175.870 176.870 0.089 0.000 1.057 156 L CA -0.225 54.736 54.840 0.202 0.000 0.811 156 L CB 0.504 42.709 42.059 0.242 0.000 1.184 156 L HN 0.566 nan 8.230 nan 0.000 0.429 157 N N 6.991 125.734 118.700 0.071 0.000 2.402 157 N HA 0.236 4.976 4.740 0.001 0.000 0.252 157 N C -0.526 175.000 175.510 0.027 0.000 1.118 157 N CA 0.019 53.100 53.050 0.053 0.000 0.945 157 N CB 0.811 39.322 38.487 0.039 0.000 1.147 157 N HN 0.568 nan 8.380 nan 0.000 0.495 158 I N 1.457 122.065 120.570 0.064 0.000 2.371 158 I HA 0.027 4.198 4.170 0.001 0.000 0.290 158 I C 1.648 177.760 176.117 -0.008 0.000 1.028 158 I CA -0.043 61.252 61.300 -0.009 0.000 1.345 158 I CB 0.865 38.810 38.000 -0.093 0.000 1.407 158 I HN 0.485 nan 8.210 nan 0.000 0.501 159 T N 0.590 115.124 114.554 -0.032 0.000 2.971 159 T HA 0.292 4.642 4.350 0.001 0.000 0.252 159 T C 0.372 175.021 174.700 -0.084 0.000 1.022 159 T CA -0.179 61.912 62.100 -0.016 0.000 0.980 159 T CB -0.093 68.803 68.868 0.048 0.000 1.044 159 T HN 0.529 nan 8.240 nan 0.000 0.501 160 N N 0.035 118.645 118.700 -0.150 0.000 2.308 160 N HA 0.693 5.433 4.740 0.001 0.000 0.283 160 N C -1.917 173.264 175.510 -0.549 0.000 1.105 160 N CA -0.632 52.180 53.050 -0.397 0.000 0.840 160 N CB 2.432 40.698 38.487 -0.369 0.000 1.633 160 N HN 0.172 nan 8.380 nan 0.000 0.476 161 I N 0.759 120.850 120.570 -0.799 0.000 2.607 161 I HA 0.464 4.634 4.170 0.001 0.000 0.290 161 I C -1.075 174.661 176.117 -0.634 0.000 1.129 161 I CA -0.592 60.383 61.300 -0.541 0.000 1.042 161 I CB 1.757 39.507 38.000 -0.418 0.000 1.242 161 I HN 0.272 nan 8.210 nan 0.000 0.421 162 W N 5.404 126.664 121.300 -0.067 0.000 2.702 162 W HA 0.667 5.327 4.660 0.001 0.000 0.331 162 W C -1.116 175.355 176.519 -0.081 0.000 1.049 162 W CA -0.886 56.425 57.345 -0.057 0.000 1.230 162 W CB 2.156 31.593 29.460 -0.038 0.000 1.408 162 W HN 0.040 nan 8.180 nan 0.000 0.492 163 V N 4.910 124.886 119.914 0.103 0.000 2.487 163 V HA 0.351 4.471 4.120 0.001 0.000 0.298 163 V C -0.248 175.829 176.094 -0.029 0.000 1.028 163 V CA -0.844 61.464 62.300 0.012 0.000 0.860 163 V CB 2.070 33.895 31.823 0.004 0.000 0.991 163 V HN 0.252 nan 8.190 nan 0.000 0.427 164 L N 5.850 126.974 121.223 -0.165 0.000 2.283 164 L HA 0.522 4.862 4.340 0.001 0.000 0.281 164 L C 0.282 177.087 176.870 -0.108 0.000 1.033 164 L CA 0.244 54.972 54.840 -0.187 0.000 0.848 164 L CB 1.202 42.974 42.059 -0.479 0.000 1.226 164 L HN 0.947 nan 8.230 nan 0.000 0.429 165 D N 2.014 122.402 120.400 -0.021 0.000 2.516 165 D HA 0.056 4.696 4.640 0.001 0.000 0.241 165 D C -0.331 176.014 176.300 0.074 0.000 1.246 165 D CA 0.009 54.013 54.000 0.007 0.000 0.808 165 D CB 0.412 41.210 40.800 -0.003 0.000 1.147 165 D HN 0.226 nan 8.370 nan 0.000 0.527 166 Y N 0.111 120.329 120.300 -0.135 0.000 2.750 166 Y HA 0.419 4.969 4.550 0.001 0.000 0.335 166 Y C -0.973 174.857 175.900 -0.117 0.000 1.252 166 Y CA -2.184 55.782 58.100 -0.224 0.000 1.064 166 Y CB 0.912 39.276 38.460 -0.160 0.000 1.321 166 Y HN -0.162 nan 8.280 nan 0.000 0.451 167 F N 0.732 120.469 119.950 -0.356 0.000 2.480 167 F HA 0.488 5.016 4.527 0.000 0.000 0.319 167 F C 1.214 177.022 175.800 0.013 0.000 1.230 167 F CA 0.291 58.188 58.000 -0.173 0.000 1.285 167 F CB 0.031 38.894 39.000 -0.228 0.000 1.208 167 F HN 0.704 nan 8.300 nan 0.000 0.579 168 G N -0.663 108.289 108.800 0.253 0.000 2.184 168 G HA2 0.298 4.259 3.960 0.001 0.000 0.206 168 G HA3 0.298 4.259 3.960 0.001 0.000 0.206 168 G C 0.405 175.377 174.900 0.121 0.000 0.995 168 G CA -0.260 44.940 45.100 0.167 0.000 0.651 168 G HN 2.334 nan 8.290 nan 0.000 0.511 169 G N -0.903 107.966 108.800 0.115 0.000 2.592 169 G HA2 0.335 4.295 3.960 0.001 0.000 0.684 169 G HA3 0.335 4.295 3.960 0.001 0.000 0.684 169 G C -2.485 172.470 174.900 0.092 0.000 1.291 169 G CA -0.019 45.134 45.100 0.089 0.000 0.891 169 G HN 0.859 nan 8.290 nan 0.000 0.544 170 P HA 0.383 nan 4.420 nan 0.000 0.271 170 P C -0.342 177.034 177.300 0.126 0.000 1.216 170 P CA 0.130 63.305 63.100 0.126 0.000 0.776 170 P CB 0.551 32.375 31.700 0.207 0.000 0.881 171 K N 2.669 123.126 120.400 0.095 0.000 2.213 171 K HA 0.414 4.735 4.320 0.001 0.000 0.270 171 K C -0.260 176.348 176.600 0.013 0.000 1.002 171 K CA -0.620 55.699 56.287 0.052 0.000 0.868 171 K CB 0.738 33.254 32.500 0.027 0.000 1.093 171 K HN 0.361 nan 8.250 nan 0.000 0.454 172 I N 3.209 123.758 120.570 -0.035 0.000 2.371 172 I HA 0.115 4.286 4.170 0.001 0.000 0.290 172 I C -0.443 175.583 176.117 -0.151 0.000 1.028 172 I CA -0.453 60.746 61.300 -0.169 0.000 1.345 172 I CB 1.306 39.201 38.000 -0.176 0.000 1.407 172 I HN 0.194 nan 8.210 nan 0.000 0.501 173 V N 4.842 124.632 119.914 -0.208 0.000 2.555 173 V HA 0.443 4.563 4.120 0.001 0.000 0.302 173 V C 0.263 176.248 176.094 -0.182 0.000 1.038 173 V CA -0.761 61.452 62.300 -0.146 0.000 0.887 173 V CB 2.006 33.768 31.823 -0.102 0.000 0.991 173 V HN 0.841 nan 8.190 nan 0.000 0.434 174 T N 2.218 116.703 114.554 -0.114 0.000 2.904 174 T HA 0.316 4.667 4.350 0.001 0.000 0.290 174 T C -1.860 172.794 174.700 -0.077 0.000 1.018 174 T CA -1.675 60.363 62.100 -0.104 0.000 1.075 174 T CB 1.542 70.377 68.868 -0.054 0.000 0.986 174 T HN 0.401 nan 8.240 nan 0.000 0.523 175 P HA -0.182 nan 4.420 nan 0.000 0.216 175 P C 1.637 179.006 177.300 0.115 0.000 1.153 175 P CA 1.137 64.232 63.100 -0.008 0.000 0.858 175 P CB 0.087 31.825 31.700 0.064 0.000 0.789 176 E N 0.272 120.533 120.200 0.100 0.000 2.051 176 E HA -0.213 4.138 4.350 0.001 0.000 0.192 176 E C 1.898 178.551 176.600 0.088 0.000 0.991 176 E CA 1.372 57.843 56.400 0.119 0.000 0.799 176 E CB -1.140 28.602 29.700 0.070 0.000 0.748 176 E HN 0.401 nan 8.360 nan 0.000 0.449 177 E N 0.314 120.539 120.200 0.041 0.000 2.023 177 E HA -0.214 4.137 4.350 0.001 0.000 0.196 177 E C 2.027 178.637 176.600 0.016 0.000 1.003 177 E CA 1.348 57.759 56.400 0.019 0.000 0.809 177 E CB -0.409 29.290 29.700 -0.001 0.000 0.755 177 E HN 0.258 nan 8.360 nan 0.000 0.449 178 Y N -0.013 120.194 120.300 -0.155 0.000 2.139 178 Y HA -0.330 4.221 4.550 0.001 0.000 0.282 178 Y C 1.840 177.578 175.900 -0.270 0.000 1.179 178 Y CA 1.809 59.751 58.100 -0.264 0.000 1.161 178 Y CB -0.238 37.961 38.460 -0.436 0.000 0.970 178 Y HN 0.128 nan 8.280 nan 0.000 0.511 179 Y N -0.772 119.534 120.300 0.011 0.000 2.420 179 Y HA -0.024 4.526 4.550 0.001 0.000 0.292 179 Y C 1.799 177.643 175.900 -0.093 0.000 1.119 179 Y CA 1.132 59.181 58.100 -0.084 0.000 1.229 179 Y CB -0.542 37.928 38.460 0.017 0.000 1.026 179 Y HN 0.147 nan 8.280 nan 0.000 0.554 180 N N -0.663 118.079 118.700 0.069 0.000 2.398 180 N HA 0.030 4.770 4.740 0.001 0.000 0.188 180 N C -0.303 175.196 175.510 -0.018 0.000 1.122 180 N CA 0.088 53.154 53.050 0.028 0.000 0.866 180 N CB 0.081 38.586 38.487 0.030 0.000 0.970 180 N HN -0.123 nan 8.380 nan 0.000 0.462 181 V N 2.127 122.006 119.914 -0.058 0.000 2.539 181 V HA -0.089 4.032 4.120 0.001 0.000 0.300 181 V C 0.818 176.876 176.094 -0.060 0.000 1.019 181 V CA 0.403 62.658 62.300 -0.075 0.000 1.160 181 V CB -0.164 31.583 31.823 -0.127 0.000 0.901 181 V HN 0.301 nan 8.190 nan 0.000 0.481 182 T N 0.000 114.527 114.554 -0.045 0.000 3.816 182 T HA 0.000 4.350 4.350 0.001 0.000 0.228 182 T CA 0.000 62.077 62.100 -0.039 0.000 1.349 182 T CB 0.000 68.850 68.868 -0.031 0.000 0.612 182 T HN 0.000 nan 8.240 nan 0.000 0.658