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 1drb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPACLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR 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 0.000 176.350 176.300 0.084 0.000 1.140 1 M CA 0.000 55.341 55.300 0.068 0.000 0.988 1 M CB 0.000 32.638 32.600 0.064 0.000 1.302 2 I N 2.861 123.503 120.570 0.120 0.000 2.377 2 I HA 0.530 4.701 4.170 0.001 0.000 0.293 2 I C -0.357 175.863 176.117 0.172 0.000 0.987 2 I CA -0.410 60.971 61.300 0.134 0.000 1.185 2 I CB 2.203 40.322 38.000 0.199 0.000 1.341 2 I HN 0.639 nan 8.210 nan 0.000 0.455 3 S N 6.111 121.898 115.700 0.146 0.000 2.542 3 S HA 0.678 5.148 4.470 0.001 0.000 0.293 3 S C -0.886 173.821 174.600 0.178 0.000 1.089 3 S CA -0.591 57.745 58.200 0.226 0.000 0.961 3 S CB 2.039 65.440 63.200 0.336 0.000 1.062 3 S HN 0.199 nan 8.310 nan 0.000 0.483 4 L N 2.356 123.718 121.223 0.231 0.000 2.325 4 L HA 0.655 4.995 4.340 0.001 0.000 0.278 4 L C -0.466 176.528 176.870 0.207 0.000 1.023 4 L CA -0.415 54.572 54.840 0.244 0.000 0.811 4 L CB 1.324 43.550 42.059 0.280 0.000 1.249 4 L HN 0.702 nan 8.230 nan 0.000 0.431 5 I N 2.116 122.816 120.570 0.215 0.000 2.533 5 I HA 0.852 5.022 4.170 0.001 0.000 0.290 5 I C -1.031 175.227 176.117 0.234 0.000 1.056 5 I CA -0.144 61.256 61.300 0.166 0.000 1.057 5 I CB 1.517 39.526 38.000 0.015 0.000 1.240 5 I HN 0.713 nan 8.210 nan 0.000 0.423 6 A N 5.334 128.194 122.820 0.066 0.000 2.606 6 A HA 0.918 5.238 4.320 0.001 0.000 0.293 6 A C -1.678 175.888 177.584 -0.030 0.000 1.082 6 A CA -0.445 51.616 52.037 0.040 0.000 0.685 6 A CB 1.648 20.386 19.000 -0.436 0.000 1.284 6 A HN 0.986 nan 8.150 nan 0.000 0.408 7 A N 1.231 124.080 122.820 0.048 0.000 2.291 7 A HA 0.697 5.018 4.320 0.001 0.000 0.311 7 A C -0.866 176.746 177.584 0.045 0.000 1.224 7 A CA -0.316 51.716 52.037 -0.008 0.000 0.821 7 A CB 0.227 19.258 19.000 0.051 0.000 1.172 7 A HN 0.809 nan 8.150 nan 0.000 0.494 8 L N 2.315 123.497 121.223 -0.067 0.000 2.329 8 L HA 0.744 5.084 4.340 0.001 0.000 0.279 8 L C 0.706 177.639 176.870 0.106 0.000 1.014 8 L CA -0.632 54.237 54.840 0.048 0.000 0.814 8 L CB 1.782 43.829 42.059 -0.020 0.000 1.257 8 L HN 0.784 nan 8.230 nan 0.000 0.424 9 A N 2.231 125.181 122.820 0.217 0.000 2.336 9 A HA 0.593 4.913 4.320 0.001 0.000 0.291 9 A C 0.024 177.704 177.584 0.160 0.000 1.266 9 A CA -0.407 51.761 52.037 0.218 0.000 0.891 9 A CB 0.841 20.015 19.000 0.291 0.000 1.366 9 A HN 0.594 nan 8.150 nan 0.000 0.507 10 V N -0.767 119.229 119.914 0.137 0.000 2.788 10 V HA 0.302 4.422 4.120 0.001 0.000 0.307 10 V C -0.014 176.166 176.094 0.143 0.000 1.069 10 V CA 1.085 63.459 62.300 0.123 0.000 1.173 10 V CB -0.012 31.870 31.823 0.099 0.000 0.925 10 V HN 0.938 nan 8.190 nan 0.000 0.492 11 D N 2.721 123.209 120.400 0.147 0.000 3.090 11 D HA -0.205 4.435 4.640 0.001 0.000 0.215 11 D C 0.786 177.261 176.300 0.291 0.000 1.140 11 D CA 1.244 55.354 54.000 0.183 0.000 0.937 11 D CB -1.071 39.843 40.800 0.189 0.000 1.108 11 D HN 1.064 nan 8.370 nan 0.000 0.420 12 R N -2.773 117.880 120.500 0.256 0.000 3.878 12 R HA -0.208 4.132 4.340 0.001 0.000 0.330 12 R C -0.033 176.430 176.300 0.271 0.000 1.186 12 R CA 0.789 57.070 56.100 0.301 0.000 0.885 12 R CB -2.225 28.297 30.300 0.369 0.000 1.377 12 R HN 0.222 nan 8.270 nan 0.000 0.523 13 V N 2.608 122.608 119.914 0.143 0.000 2.655 13 V HA 0.225 4.346 4.120 0.001 0.000 0.300 13 V C 1.024 177.150 176.094 0.053 0.000 1.044 13 V CA 0.617 62.868 62.300 -0.081 0.000 1.095 13 V CB 0.762 32.538 31.823 -0.078 0.000 0.952 13 V HN 0.282 nan 8.190 nan 0.000 0.485 14 I N 1.626 122.214 120.570 0.031 0.000 3.108 14 I HA 0.902 5.073 4.170 0.001 0.000 0.312 14 I C 0.528 176.666 176.117 0.034 0.000 1.095 14 I CA -1.040 60.335 61.300 0.125 0.000 1.000 14 I CB 1.969 40.129 38.000 0.266 0.000 1.229 14 I HN 0.610 nan 8.210 nan 0.000 0.454 15 G N 1.514 110.337 108.800 0.038 0.000 2.554 15 G HA2 0.318 4.278 3.960 0.001 0.000 0.238 15 G HA3 0.318 4.278 3.960 0.001 0.000 0.238 15 G C -0.158 174.725 174.900 -0.028 0.000 1.259 15 G CA -0.487 44.587 45.100 -0.044 0.000 0.843 15 G HN 0.877 nan 8.290 nan 0.000 0.582 16 M N 0.133 119.683 119.600 -0.082 0.000 3.049 16 M HA 0.287 4.768 4.480 0.001 0.000 0.234 16 M C 1.786 177.964 176.300 -0.204 0.000 1.632 16 M CA 0.808 56.030 55.300 -0.131 0.000 1.259 16 M CB 0.578 33.101 32.600 -0.129 0.000 1.199 16 M HN 0.746 nan 8.290 nan 0.000 0.580 17 E N -0.711 119.401 120.200 -0.146 0.000 3.590 17 E HA 0.160 4.510 4.350 0.001 0.000 0.223 17 E C -0.260 176.309 176.600 -0.052 0.000 1.195 17 E CA -0.174 56.172 56.400 -0.091 0.000 1.670 17 E CB 0.469 30.114 29.700 -0.091 0.000 1.578 17 E HN 0.370 nan 8.360 nan 0.000 0.763 18 N N 0.907 119.561 118.700 -0.076 0.000 2.482 18 N HA 0.331 5.072 4.740 0.001 0.000 0.260 18 N C -0.521 174.917 175.510 -0.121 0.000 1.236 18 N CA -0.003 52.997 53.050 -0.084 0.000 0.938 18 N CB 1.078 39.514 38.487 -0.085 0.000 1.128 18 N HN 0.282 nan 8.380 nan 0.000 0.448 19 A N 1.996 124.740 122.820 -0.128 0.000 2.483 19 A HA 0.112 4.433 4.320 0.001 0.000 0.238 19 A C 0.318 177.732 177.584 -0.285 0.000 1.070 19 A CA 0.010 51.941 52.037 -0.176 0.000 0.770 19 A CB 0.192 19.108 19.000 -0.141 0.000 1.008 19 A HN 0.543 nan 8.150 nan 0.000 0.497 20 M N 2.781 122.105 119.600 -0.460 0.000 2.242 20 M HA 0.219 4.700 4.480 0.001 0.000 0.344 20 M C -1.913 173.896 176.300 -0.818 0.000 1.140 20 M CA -2.103 52.696 55.300 -0.836 0.000 1.160 20 M CB 0.315 31.987 32.600 -1.547 0.000 1.491 20 M HN 0.435 nan 8.290 nan 0.000 0.459 21 P HA 0.177 nan 4.420 nan 0.000 0.237 21 P C -1.618 175.649 177.300 -0.055 0.000 1.788 21 P CA 0.105 63.045 63.100 -0.266 0.000 1.061 21 P CB -0.820 30.798 31.700 -0.137 0.000 1.967 22 W N 0.282 121.601 121.300 0.032 0.000 3.059 22 W HA 0.531 5.192 4.660 0.001 0.000 0.329 22 W C -1.933 174.616 176.519 0.049 0.000 1.246 22 W CA -1.513 55.888 57.345 0.093 0.000 1.190 22 W CB -0.021 29.421 29.460 -0.031 0.000 1.423 22 W HN -0.061 nan 8.180 nan 0.000 0.571 23 N N 1.574 120.517 118.700 0.405 0.000 2.576 23 N HA 0.511 5.252 4.740 0.001 0.000 0.269 23 N C -1.922 173.651 175.510 0.105 0.000 1.058 23 N CA -0.445 52.733 53.050 0.213 0.000 0.860 23 N CB 0.699 39.265 38.487 0.132 0.000 1.249 23 N HN 0.635 nan 8.380 nan 0.000 0.525 24 L N 5.198 126.438 121.223 0.028 0.000 2.488 24 L HA 0.443 4.784 4.340 0.001 0.000 0.250 24 L C -1.491 175.297 176.870 -0.136 0.000 1.280 24 L CA -1.375 53.372 54.840 -0.154 0.000 0.929 24 L CB 1.819 43.636 42.059 -0.402 0.000 1.200 24 L HN 0.341 nan 8.230 nan 0.000 0.495 25 P HA -0.204 nan 4.420 nan 0.000 0.218 25 P C 1.449 178.715 177.300 -0.056 0.000 1.148 25 P CA 1.339 64.416 63.100 -0.039 0.000 0.822 25 P CB 0.471 32.164 31.700 -0.012 0.000 0.784 26 A N -0.487 122.260 122.820 -0.121 0.000 1.969 26 A HA -0.159 4.162 4.320 0.001 0.000 0.218 26 A C 2.484 180.028 177.584 -0.066 0.000 1.169 26 A CA 1.646 53.625 52.037 -0.096 0.000 0.635 26 A CB -1.702 17.215 19.000 -0.139 0.000 0.810 26 A HN 0.242 nan 8.150 nan 0.000 0.445 27 C N -0.925 118.231 119.300 -0.241 0.000 2.466 27 C HA 0.040 4.500 4.460 0.001 0.000 0.278 27 C C 2.544 177.607 174.990 0.122 0.000 1.288 27 C CA 0.710 59.690 59.018 -0.063 0.000 1.722 27 C CB -1.403 26.148 27.740 -0.314 0.000 2.017 27 C HN 0.622 nan 8.230 nan 0.000 0.488 28 L N 1.066 122.314 121.223 0.043 0.000 2.131 28 L HA -0.146 4.195 4.340 0.001 0.000 0.210 28 L C 2.843 179.814 176.870 0.168 0.000 1.092 28 L CA 1.405 56.312 54.840 0.110 0.000 0.759 28 L CB -0.656 41.425 42.059 0.036 0.000 0.903 28 L HN 0.359 nan 8.230 nan 0.000 0.435 29 A N -0.175 122.709 122.820 0.108 0.000 1.898 29 A HA -0.263 4.058 4.320 0.001 0.000 0.216 29 A C 2.153 179.778 177.584 0.069 0.000 1.181 29 A CA 1.345 53.426 52.037 0.075 0.000 0.620 29 A CB -0.948 18.085 19.000 0.055 0.000 0.819 29 A HN 0.703 nan 8.150 nan 0.000 0.442 30 W N -0.085 121.144 121.300 -0.118 0.000 2.358 30 W HA -0.243 4.417 4.660 0.001 0.000 0.303 30 W C 1.820 178.239 176.519 -0.167 0.000 1.208 30 W CA 1.837 59.016 57.345 -0.277 0.000 1.274 30 W CB -0.605 28.476 29.460 -0.632 0.000 1.138 30 W HN 0.400 nan 8.180 nan 0.000 0.515 31 F N 2.305 122.210 119.950 -0.074 0.000 2.134 31 F HA -0.181 4.346 4.527 0.001 0.000 0.299 31 F C 2.654 178.312 175.800 -0.236 0.000 1.097 31 F CA 2.909 60.807 58.000 -0.170 0.000 1.264 31 F CB -0.783 38.207 39.000 -0.017 0.000 1.001 31 F HN -0.189 nan 8.300 nan 0.000 0.479 32 K N 0.449 120.796 120.400 -0.087 0.000 2.026 32 K HA -0.238 4.083 4.320 0.001 0.000 0.208 32 K C 2.548 178.953 176.600 -0.325 0.000 1.048 32 K CA 1.476 57.646 56.287 -0.195 0.000 0.929 32 K CB -0.417 32.071 32.500 -0.019 0.000 0.713 32 K HN 0.238 nan 8.250 nan 0.000 0.439 33 R N 0.519 120.838 120.500 -0.301 0.000 2.091 33 R HA -0.130 4.210 4.340 0.001 0.000 0.238 33 R C 1.466 177.495 176.300 -0.453 0.000 1.136 33 R CA 1.788 57.691 56.100 -0.328 0.000 0.959 33 R CB -0.223 29.902 30.300 -0.292 0.000 0.856 33 R HN 0.327 nan 8.270 nan 0.000 0.437 34 N N -0.405 117.898 118.700 -0.663 0.000 2.463 34 N HA -0.066 4.674 4.740 0.001 0.000 0.181 34 N C 1.125 176.222 175.510 -0.689 0.000 1.078 34 N CA 1.575 54.171 53.050 -0.757 0.000 0.902 34 N CB 0.460 38.285 38.487 -1.103 0.000 0.970 34 N HN 0.463 nan 8.380 nan 0.000 0.451 35 T N -2.657 111.498 114.554 -0.664 0.000 2.975 35 T HA 0.199 4.550 4.350 0.001 0.000 0.257 35 T C 0.671 175.141 174.700 -0.383 0.000 1.003 35 T CA -0.397 61.355 62.100 -0.580 0.000 0.932 35 T CB 0.124 68.499 68.868 -0.822 0.000 1.087 35 T HN -0.138 nan 8.240 nan 0.000 0.512 36 L N 3.215 124.239 121.223 -0.331 0.000 2.525 36 L HA 0.199 4.540 4.340 0.001 0.000 0.278 36 L C 0.115 176.877 176.870 -0.180 0.000 1.218 36 L CA 1.278 55.988 54.840 -0.216 0.000 0.878 36 L CB -0.356 41.594 42.059 -0.182 0.000 1.127 36 L HN 0.314 nan 8.230 nan 0.000 0.492 37 D N 1.589 121.907 120.400 -0.138 0.000 3.068 37 D HA -0.189 4.451 4.640 0.001 0.000 0.218 37 D C -0.257 175.973 176.300 -0.116 0.000 1.145 37 D CA 0.966 54.900 54.000 -0.110 0.000 0.896 37 D CB -0.774 39.967 40.800 -0.099 0.000 1.105 37 D HN 0.611 nan 8.370 nan 0.000 0.423 38 K N -0.264 120.052 120.400 -0.139 0.000 2.444 38 K HA 0.550 4.871 4.320 0.001 0.000 0.252 38 K C -2.711 173.812 176.600 -0.128 0.000 0.993 38 K CA -1.671 54.536 56.287 -0.133 0.000 0.847 38 K CB 2.697 35.093 32.500 -0.173 0.000 1.340 38 K HN -0.216 nan 8.250 nan 0.000 0.446 39 P HA 0.103 nan 4.420 nan 0.000 0.279 39 P C -0.908 176.313 177.300 -0.130 0.000 1.239 39 P CA -0.539 62.497 63.100 -0.107 0.000 0.789 39 P CB 0.896 32.544 31.700 -0.088 0.000 0.933 40 V N 1.009 120.848 119.914 -0.125 0.000 2.604 40 V HA 0.638 4.758 4.120 0.001 0.000 0.305 40 V C -0.402 175.614 176.094 -0.131 0.000 1.043 40 V CA -0.880 61.346 62.300 -0.124 0.000 0.888 40 V CB 1.644 33.418 31.823 -0.082 0.000 0.995 40 V HN 0.308 nan 8.190 nan 0.000 0.429 41 I N 6.218 126.689 120.570 -0.165 0.000 2.433 41 I HA 0.696 4.867 4.170 0.001 0.000 0.292 41 I C 0.030 176.058 176.117 -0.149 0.000 1.001 41 I CA -0.518 60.671 61.300 -0.184 0.000 1.119 41 I CB 1.871 39.683 38.000 -0.314 0.000 1.289 41 I HN 0.902 nan 8.210 nan 0.000 0.438 42 M N 4.040 123.575 119.600 -0.109 0.000 2.664 42 M HA 0.808 5.289 4.480 0.001 0.000 0.279 42 M C -0.561 175.714 176.300 -0.043 0.000 1.275 42 M CA -0.678 54.583 55.300 -0.066 0.000 0.829 42 M CB 2.000 34.599 32.600 -0.000 0.000 1.727 42 M HN 0.472 nan 8.290 nan 0.000 0.459 43 G N 0.413 109.210 108.800 -0.006 0.000 2.535 43 G HA2 0.448 4.408 3.960 0.001 0.000 0.303 43 G HA3 0.448 4.408 3.960 0.001 0.000 0.303 43 G C 0.099 175.041 174.900 0.070 0.000 1.237 43 G CA -0.603 44.519 45.100 0.037 0.000 0.986 43 G HN 0.964 nan 8.290 nan 0.000 0.494 44 R N -1.258 119.275 120.500 0.055 0.000 2.096 44 R HA -0.060 4.281 4.340 0.001 0.000 0.235 44 R C 2.148 178.478 176.300 0.050 0.000 1.127 44 R CA 1.876 58.023 56.100 0.079 0.000 0.968 44 R CB -0.593 29.701 30.300 -0.010 0.000 0.861 44 R HN 0.778 nan 8.270 nan 0.000 0.440 45 H N -1.554 117.592 119.070 0.126 0.000 2.389 45 H HA 0.001 4.558 4.556 0.001 0.000 0.299 45 H C 1.767 177.130 175.328 0.058 0.000 1.081 45 H CA 1.942 58.036 56.048 0.078 0.000 1.345 45 H CB 0.068 29.854 29.762 0.041 0.000 1.393 45 H HN 0.176 nan 8.280 nan 0.000 0.520 46 T N 0.769 115.428 114.554 0.175 0.000 2.746 46 T HA -0.221 4.129 4.350 0.001 0.000 0.267 46 T C 1.781 176.546 174.700 0.108 0.000 1.039 46 T CA 1.221 63.380 62.100 0.099 0.000 1.142 46 T CB -0.384 68.524 68.868 0.067 0.000 0.866 46 T HN 0.576 nan 8.240 nan 0.000 0.444 47 W N 2.405 123.687 121.300 -0.030 0.000 2.338 47 W HA -0.168 4.493 4.660 0.001 0.000 0.304 47 W C 1.696 178.208 176.519 -0.012 0.000 1.212 47 W CA 1.238 58.555 57.345 -0.046 0.000 1.264 47 W CB -0.079 29.331 29.460 -0.082 0.000 1.142 47 W HN 0.296 nan 8.180 nan 0.000 0.512 48 E N 0.370 120.488 120.200 -0.138 0.000 2.106 48 E HA -0.148 4.203 4.350 0.001 0.000 0.192 48 E C 2.214 178.683 176.600 -0.218 0.000 0.984 48 E CA 1.543 57.793 56.400 -0.249 0.000 0.806 48 E CB -0.662 29.009 29.700 -0.048 0.000 0.750 48 E HN 0.217 nan 8.360 nan 0.000 0.458 49 S N 0.930 116.558 115.700 -0.119 0.000 2.402 49 S HA -0.030 4.441 4.470 0.001 0.000 0.229 49 S C 2.107 176.616 174.600 -0.152 0.000 1.021 49 S CA 0.562 58.698 58.200 -0.108 0.000 0.974 49 S CB -0.076 63.088 63.200 -0.061 0.000 0.800 49 S HN 0.194 nan 8.310 nan 0.000 0.484 50 I N 0.515 120.971 120.570 -0.190 0.000 2.277 50 I HA 0.016 4.187 4.170 0.001 0.000 0.243 50 I C 2.152 178.106 176.117 -0.271 0.000 1.094 50 I CA 0.930 62.117 61.300 -0.189 0.000 1.393 50 I CB -0.525 37.405 38.000 -0.117 0.000 1.078 50 I HN 0.472 nan 8.210 nan 0.000 0.417 51 G N 1.700 110.212 108.800 -0.481 0.000 2.179 51 G HA2 -0.289 3.672 3.960 0.001 0.000 0.260 51 G HA3 -0.289 3.672 3.960 0.001 0.000 0.260 51 G C 0.324 174.927 174.900 -0.494 0.000 0.977 51 G CA 0.486 45.291 45.100 -0.491 0.000 0.641 51 G HN 0.582 nan 8.290 nan 0.000 0.533 52 R N -1.945 118.258 120.500 -0.494 0.000 2.728 52 R HA 0.599 4.940 4.340 0.001 0.000 0.274 52 R C -3.540 172.779 176.300 0.032 0.000 1.032 52 R CA -1.745 54.231 56.100 -0.206 0.000 0.866 52 R CB -0.095 30.162 30.300 -0.072 0.000 1.263 52 R HN 0.043 nan 8.270 nan 0.000 0.475 53 P HA 0.101 nan 4.420 nan 0.000 0.268 53 P C -0.620 176.760 177.300 0.134 0.000 1.204 53 P CA -0.200 63.068 63.100 0.280 0.000 0.768 53 P CB 0.470 32.278 31.700 0.181 0.000 0.842 54 L N 6.194 127.490 121.223 0.122 0.000 2.410 54 L HA 0.231 4.572 4.340 0.001 0.000 0.273 54 L C -1.828 175.066 176.870 0.039 0.000 1.144 54 L CA -1.851 53.038 54.840 0.081 0.000 0.863 54 L CB 0.126 42.248 42.059 0.105 0.000 1.140 54 L HN 0.231 nan 8.230 nan 0.000 0.463 55 P HA 0.084 nan 4.420 nan 0.000 0.271 55 P C 0.744 178.033 177.300 -0.018 0.000 1.218 55 P CA 0.167 63.270 63.100 0.005 0.000 0.780 55 P CB 0.840 32.543 31.700 0.004 0.000 0.901 56 G N 1.022 109.807 108.800 -0.026 0.000 2.155 56 G HA2 -0.282 3.678 3.960 0.001 0.000 0.257 56 G HA3 -0.282 3.678 3.960 0.001 0.000 0.257 56 G C 0.137 174.999 174.900 -0.063 0.000 0.983 56 G CA 0.096 45.168 45.100 -0.046 0.000 0.676 56 G HN 0.629 nan 8.290 nan 0.000 0.528 57 R N -0.803 119.663 120.500 -0.056 0.000 2.771 57 R HA 0.570 4.910 4.340 0.001 0.000 0.274 57 R C -0.187 176.075 176.300 -0.063 0.000 0.987 57 R CA -0.922 55.133 56.100 -0.075 0.000 0.908 57 R CB 1.439 31.688 30.300 -0.085 0.000 1.213 57 R HN 0.135 nan 8.270 nan 0.000 0.468 58 K N 1.999 122.353 120.400 -0.076 0.000 2.284 58 K HA 0.174 4.495 4.320 0.001 0.000 0.287 58 K C -0.776 175.765 176.600 -0.099 0.000 1.081 58 K CA -0.169 56.070 56.287 -0.079 0.000 0.910 58 K CB 0.436 32.890 32.500 -0.076 0.000 1.088 58 K HN 0.482 nan 8.250 nan 0.000 0.478 59 N N 5.679 124.311 118.700 -0.113 0.000 2.408 59 N HA 0.185 4.926 4.740 0.001 0.000 0.257 59 N C -0.737 174.619 175.510 -0.256 0.000 1.064 59 N CA -0.151 52.806 53.050 -0.155 0.000 0.952 59 N CB 0.954 39.359 38.487 -0.137 0.000 1.093 59 N HN 0.438 nan 8.380 nan 0.000 0.490 60 I N 3.602 124.027 120.570 -0.242 0.000 2.406 60 I HA 0.333 4.503 4.170 0.001 0.000 0.290 60 I C -0.375 175.542 176.117 -0.332 0.000 0.999 60 I CA -0.761 60.372 61.300 -0.278 0.000 1.124 60 I CB 1.614 39.517 38.000 -0.160 0.000 1.289 60 I HN 0.231 nan 8.210 nan 0.000 0.441 61 I N 7.076 127.346 120.570 -0.499 0.000 2.339 61 I HA 0.337 4.507 4.170 0.001 0.000 0.290 61 I C -0.256 175.754 176.117 -0.179 0.000 0.994 61 I CA -0.660 60.355 61.300 -0.474 0.000 1.191 61 I CB 1.319 38.683 38.000 -1.059 0.000 1.343 61 I HN 0.483 nan 8.210 nan 0.000 0.458 62 L N 5.778 126.967 121.223 -0.057 0.000 2.260 62 L HA 0.505 4.846 4.340 0.001 0.000 0.289 62 L C 0.048 176.964 176.870 0.077 0.000 1.057 62 L CA 0.241 55.109 54.840 0.047 0.000 0.811 62 L CB 0.918 43.036 42.059 0.098 0.000 1.184 62 L HN 0.834 nan 8.230 nan 0.000 0.429 63 S N 1.923 117.692 115.700 0.114 0.000 2.552 63 S HA 0.262 4.732 4.470 0.001 0.000 0.272 63 S C 0.219 174.873 174.600 0.090 0.000 1.150 63 S CA -0.463 57.808 58.200 0.118 0.000 0.849 63 S CB 2.025 65.340 63.200 0.191 0.000 1.113 63 S HN 0.541 nan 8.310 nan 0.000 0.458 64 S N 1.155 116.889 115.700 0.057 0.000 2.501 64 S HA 0.190 4.661 4.470 0.001 0.000 0.220 64 S C 0.216 174.819 174.600 0.006 0.000 0.997 64 S CA 0.364 58.582 58.200 0.031 0.000 0.919 64 S CB -0.057 63.158 63.200 0.025 0.000 0.778 64 S HN 0.624 nan 8.310 nan 0.000 0.523 65 Q N 0.706 120.505 119.800 -0.002 0.000 2.226 65 Q HA 0.448 4.789 4.340 0.001 0.000 0.256 65 Q C -1.929 173.988 176.000 -0.139 0.000 0.962 65 Q CA -1.840 53.930 55.803 -0.055 0.000 0.887 65 Q CB -0.337 28.373 28.738 -0.046 0.000 1.282 65 Q HN 0.140 nan 8.270 nan 0.000 0.449 66 P HA 0.234 nan 4.420 nan 0.000 0.267 66 P C 0.152 177.028 177.300 -0.706 0.000 1.200 66 P CA 0.335 63.231 63.100 -0.339 0.000 0.772 66 P CB 0.383 nan 31.700 nan 0.000 0.855 67 G N 0.472 108.572 108.800 -1.167 0.000 2.338 67 G HA2 0.481 4.441 3.960 0.001 0.000 0.295 67 G HA3 0.481 4.441 3.960 0.001 0.000 0.295 67 G C 1.102 175.229 174.900 -1.289 0.000 1.132 67 G CA 0.956 44.455 45.100 -2.669 0.000 0.922 67 G HN 0.827 nan 8.290 nan 0.000 0.427 68 T N 1.529 115.567 114.554 -0.859 0.000 2.701 68 T HA -0.038 4.312 4.350 0.001 0.000 0.263 68 T C 1.055 175.751 174.700 -0.008 0.000 1.040 68 T CA 1.135 63.100 62.100 -0.225 0.000 1.147 68 T CB -0.107 68.766 68.868 0.008 0.000 0.865 68 T HN 0.470 nan 8.240 nan 0.000 0.426 69 D N 1.132 121.685 120.400 0.255 0.000 2.256 69 D HA 0.107 4.748 4.640 0.001 0.000 0.250 69 D C 0.227 176.740 176.300 0.355 0.000 1.093 69 D CA -0.312 53.894 54.000 0.344 0.000 0.882 69 D CB 1.129 42.220 40.800 0.485 0.000 1.185 69 D HN 0.516 nan 8.370 nan 0.000 0.437 70 D N 2.909 123.426 120.400 0.196 0.000 2.349 70 D HA -0.070 4.570 4.640 0.001 0.000 0.215 70 D C 1.064 177.425 176.300 0.101 0.000 1.016 70 D CA 0.031 54.116 54.000 0.141 0.000 0.870 70 D CB 0.152 41.002 40.800 0.082 0.000 0.917 70 D HN 0.310 nan 8.370 nan 0.000 0.524 71 R N 0.521 121.080 120.500 0.099 0.000 2.276 71 R HA 0.092 4.433 4.340 0.001 0.000 0.203 71 R C 0.944 177.222 176.300 -0.036 0.000 1.017 71 R CA 0.313 56.443 56.100 0.049 0.000 1.010 71 R CB 0.421 30.781 30.300 0.099 0.000 0.900 71 R HN 0.237 nan 8.270 nan 0.000 0.469 72 V N -4.013 115.820 119.914 -0.135 0.000 3.158 72 V HA 0.506 4.627 4.120 0.001 0.000 0.311 72 V C -0.389 175.487 176.094 -0.364 0.000 1.181 72 V CA -0.996 61.097 62.300 -0.345 0.000 1.054 72 V CB 2.202 33.592 31.823 -0.722 0.000 1.085 72 V HN -0.212 nan 8.190 nan 0.000 0.446 73 T N 1.753 116.062 114.554 -0.409 0.000 2.767 73 T HA 0.507 4.857 4.350 0.001 0.000 0.284 73 T C -1.114 173.343 174.700 -0.404 0.000 0.973 73 T CA 0.338 62.279 62.100 -0.264 0.000 0.996 73 T CB 0.507 69.287 68.868 -0.146 0.000 0.927 73 T HN 0.677 nan 8.240 nan 0.000 0.456 74 W N 3.558 124.776 121.300 -0.137 0.000 2.349 74 W HA 0.569 5.229 4.660 0.001 0.000 0.309 74 W C -0.048 176.423 176.519 -0.080 0.000 1.083 74 W CA -0.802 56.464 57.345 -0.133 0.000 1.224 74 W CB 0.890 30.269 29.460 -0.135 0.000 1.256 74 W HN 0.528 nan 8.180 nan 0.000 0.461 75 V N -0.098 119.891 119.914 0.125 0.000 3.001 75 V HA 0.895 5.015 4.120 0.001 0.000 0.314 75 V C 0.113 176.262 176.094 0.092 0.000 1.099 75 V CA -0.852 61.499 62.300 0.085 0.000 0.989 75 V CB 1.296 33.147 31.823 0.047 0.000 1.040 75 V HN 0.537 nan 8.190 nan 0.000 0.434 76 K N 0.782 121.223 120.400 0.067 0.000 2.360 76 K HA 0.652 4.973 4.320 0.001 0.000 0.196 76 K C 0.820 177.446 176.600 0.043 0.000 1.049 76 K CA 0.749 57.069 56.287 0.055 0.000 1.049 76 K CB -0.046 32.478 32.500 0.039 0.000 0.881 76 K HN 1.621 nan 8.250 nan 0.000 0.542 77 S N -2.015 113.709 115.700 0.041 0.000 2.607 77 S HA 0.452 4.922 4.470 0.001 0.000 0.273 77 S C 0.937 175.556 174.600 0.031 0.000 1.148 77 S CA 0.053 58.267 58.200 0.023 0.000 0.833 77 S CB 1.564 64.769 63.200 0.008 0.000 1.130 77 S HN 0.040 nan 8.310 nan 0.000 0.470 78 V N 1.498 121.399 119.914 -0.022 0.000 2.282 78 V HA -0.176 3.945 4.120 0.001 0.000 0.249 78 V C 2.223 178.322 176.094 0.009 0.000 1.057 78 V CA 2.597 64.853 62.300 -0.073 0.000 1.032 78 V CB -1.022 30.607 31.823 -0.324 0.000 0.645 78 V HN 0.937 nan 8.190 nan 0.000 0.447 79 D N -0.274 120.117 120.400 -0.014 0.000 2.106 79 D HA -0.196 4.445 4.640 0.001 0.000 0.191 79 D C 2.255 178.577 176.300 0.037 0.000 0.997 79 D CA 1.644 55.650 54.000 0.010 0.000 0.834 79 D CB -0.223 40.576 40.800 -0.001 0.000 0.956 79 D HN 0.542 nan 8.370 nan 0.000 0.448 80 E N 0.138 120.360 120.200 0.036 0.000 2.077 80 E HA -0.135 4.215 4.350 0.001 0.000 0.193 80 E C 2.052 178.684 176.600 0.054 0.000 0.989 80 E CA 1.116 57.540 56.400 0.039 0.000 0.800 80 E CB -0.100 29.622 29.700 0.037 0.000 0.746 80 E HN 0.237 nan 8.360 nan 0.000 0.452 81 A N 0.860 123.732 122.820 0.087 0.000 1.883 81 A HA -0.229 4.091 4.320 0.001 0.000 0.217 81 A C 2.189 179.835 177.584 0.103 0.000 1.186 81 A CA 1.497 53.600 52.037 0.109 0.000 0.624 81 A CB -0.733 18.408 19.000 0.235 0.000 0.822 81 A HN 0.191 nan 8.150 nan 0.000 0.444 82 I N -0.193 120.464 120.570 0.144 0.000 2.163 82 I HA -0.300 3.871 4.170 0.001 0.000 0.243 82 I C 2.978 179.131 176.117 0.061 0.000 1.085 82 I CA 1.176 62.548 61.300 0.121 0.000 1.347 82 I CB -0.373 37.712 38.000 0.140 0.000 1.044 82 I HN 0.356 nan 8.210 nan 0.000 0.408 83 A N 0.730 123.579 122.820 0.048 0.000 1.908 83 A HA -0.199 4.122 4.320 0.001 0.000 0.218 83 A C 2.525 180.119 177.584 0.016 0.000 1.181 83 A CA 1.914 53.968 52.037 0.028 0.000 0.627 83 A CB -0.979 18.035 19.000 0.023 0.000 0.818 83 A HN 0.442 nan 8.150 nan 0.000 0.445 84 A N -1.332 121.496 122.820 0.014 0.000 2.076 84 A HA -0.166 4.154 4.320 0.001 0.000 0.220 84 A C 2.133 179.709 177.584 -0.014 0.000 1.160 84 A CA 1.641 53.676 52.037 -0.003 0.000 0.653 84 A CB -1.147 17.846 19.000 -0.012 0.000 0.801 84 A HN 0.616 nan 8.150 nan 0.000 0.455 85 C N -1.880 117.416 119.300 -0.006 0.000 2.468 85 C HA 0.413 4.874 4.460 0.001 0.000 0.277 85 C C 1.899 176.880 174.990 -0.015 0.000 1.400 85 C CA 0.303 59.310 59.018 -0.018 0.000 1.770 85 C CB -1.613 26.120 27.740 -0.012 0.000 1.905 85 C HN 1.095 nan 8.230 nan 0.000 0.519 86 G N 0.292 109.088 108.800 -0.005 0.000 2.598 86 G HA2 -0.201 3.760 3.960 0.001 0.000 0.244 86 G HA3 -0.201 3.760 3.960 0.001 0.000 0.244 86 G C -0.713 174.186 174.900 -0.003 0.000 1.302 86 G CA 0.030 45.127 45.100 -0.005 0.000 0.903 86 G HN 0.376 nan 8.290 nan 0.000 0.575 87 D N 1.053 121.450 120.400 -0.005 0.000 2.473 87 D HA 0.474 5.115 4.640 0.001 0.000 0.226 87 D C 0.434 176.729 176.300 -0.009 0.000 1.089 87 D CA 0.415 54.413 54.000 -0.003 0.000 0.883 87 D CB 0.866 41.666 40.800 -0.001 0.000 1.029 87 D HN 0.862 nan 8.370 nan 0.000 0.517 88 V N 1.536 121.444 119.914 -0.010 0.000 3.001 88 V HA 0.526 4.647 4.120 0.001 0.000 0.314 88 V C -1.984 174.104 176.094 -0.011 0.000 1.099 88 V CA -1.595 60.694 62.300 -0.018 0.000 0.989 88 V CB 1.370 33.175 31.823 -0.030 0.000 1.040 88 V HN 0.113 nan 8.190 nan 0.000 0.434 89 P HA 0.106 nan 4.420 nan 0.000 0.219 89 P C 0.059 177.359 177.300 -0.001 0.000 1.150 89 P CA 1.052 64.148 63.100 -0.007 0.000 0.814 89 P CB 0.318 32.010 31.700 -0.014 0.000 0.787 90 E N -0.605 119.585 120.200 -0.016 0.000 2.321 90 E HA 0.368 4.718 4.350 0.001 0.000 0.281 90 E C -1.325 175.251 176.600 -0.039 0.000 0.910 90 E CA -0.545 55.849 56.400 -0.010 0.000 0.770 90 E CB 1.357 31.052 29.700 -0.010 0.000 1.225 90 E HN -0.131 nan 8.360 nan 0.000 0.417 91 I N 4.147 124.700 120.570 -0.028 0.000 2.377 91 I HA 0.338 4.509 4.170 0.001 0.000 0.293 91 I C -0.224 175.838 176.117 -0.092 0.000 0.987 91 I CA -0.934 60.327 61.300 -0.065 0.000 1.185 91 I CB 1.345 39.319 38.000 -0.043 0.000 1.341 91 I HN 0.408 nan 8.210 nan 0.000 0.455 92 M N 6.369 125.882 119.600 -0.144 0.000 2.180 92 M HA 0.378 4.859 4.480 0.001 0.000 0.350 92 M C -0.606 175.599 176.300 -0.159 0.000 1.125 92 M CA -0.763 54.440 55.300 -0.162 0.000 1.031 92 M CB 1.475 33.926 32.600 -0.248 0.000 1.623 92 M HN 0.162 nan 8.290 nan 0.000 0.451 93 V N 5.764 125.612 119.914 -0.111 0.000 2.347 93 V HA 0.340 4.460 4.120 0.001 0.000 0.280 93 V C 0.984 177.122 176.094 0.072 0.000 1.021 93 V CA -0.346 61.863 62.300 -0.152 0.000 0.847 93 V CB 1.249 32.908 31.823 -0.273 0.000 0.990 93 V HN 0.872 nan 8.190 nan 0.000 0.444 94 I N 2.326 122.910 120.570 0.023 0.000 3.941 94 I HA 0.754 4.925 4.170 0.001 0.000 0.335 94 I C 0.753 176.880 176.117 0.016 0.000 1.402 94 I CA 0.264 61.667 61.300 0.173 0.000 1.112 94 I CB -0.023 38.130 38.000 0.256 0.000 1.043 94 I HN 0.743 nan 8.210 nan 0.000 0.395 95 G N 0.568 109.113 108.800 -0.425 0.000 2.549 95 G HA2 0.067 4.027 3.960 0.001 0.000 0.404 95 G HA3 0.067 4.027 3.960 0.001 0.000 0.404 95 G C -0.050 174.628 174.900 -0.371 0.000 1.292 95 G CA -0.591 43.929 45.100 -0.966 0.000 0.935 95 G HN 0.628 nan 8.290 nan 0.000 0.512 96 G N -1.059 107.599 108.800 -0.236 0.000 2.504 96 G HA2 0.594 4.555 3.960 0.001 0.000 0.257 96 G HA3 0.594 4.555 3.960 0.001 0.000 0.257 96 G C 1.686 176.436 174.900 -0.250 0.000 1.451 96 G CA 1.045 46.016 45.100 -0.216 0.000 1.059 96 G HN 1.974 nan 8.290 nan 0.000 0.550 97 G N -0.107 108.723 108.800 0.049 0.000 2.599 97 G HA2 -0.269 3.691 3.960 0.001 0.000 0.219 97 G HA3 -0.269 3.691 3.960 0.001 0.000 0.219 97 G C 1.893 176.860 174.900 0.111 0.000 1.193 97 G CA 1.115 46.317 45.100 0.170 0.000 0.778 97 G HN 0.399 nan 8.290 nan 0.000 0.589 98 R N 0.017 120.560 120.500 0.072 0.000 2.096 98 R HA -0.025 4.315 4.340 0.001 0.000 0.235 98 R C 2.775 179.128 176.300 0.089 0.000 1.127 98 R CA 1.065 57.212 56.100 0.078 0.000 0.968 98 R CB -1.207 29.139 30.300 0.077 0.000 0.861 98 R HN 0.390 nan 8.270 nan 0.000 0.440 99 V N 0.529 120.475 119.914 0.053 0.000 2.295 99 V HA -0.266 3.855 4.120 0.001 0.000 0.246 99 V C 2.098 178.335 176.094 0.239 0.000 1.049 99 V CA 1.663 64.035 62.300 0.121 0.000 1.024 99 V CB -0.710 31.110 31.823 -0.006 0.000 0.648 99 V HN 0.143 nan 8.190 nan 0.000 0.447 100 Y N 0.866 121.266 120.300 0.167 0.000 2.165 100 Y HA -0.204 4.346 4.550 0.001 0.000 0.286 100 Y C 2.567 178.502 175.900 0.057 0.000 1.155 100 Y CA 1.375 59.537 58.100 0.104 0.000 1.164 100 Y CB -0.777 37.654 38.460 -0.048 0.000 0.978 100 Y HN 0.363 nan 8.280 nan 0.000 0.513 101 E N -0.246 120.063 120.200 0.181 0.000 2.110 101 E HA -0.255 4.096 4.350 0.001 0.000 0.193 101 E C 2.090 178.741 176.600 0.084 0.000 0.988 101 E CA 1.383 57.836 56.400 0.089 0.000 0.804 101 E CB -0.208 29.530 29.700 0.065 0.000 0.745 101 E HN 0.610 nan 8.360 nan 0.000 0.458 102 Q N -0.704 119.146 119.800 0.083 0.000 2.167 102 Q HA -0.104 4.237 4.340 0.001 0.000 0.202 102 Q C 1.486 177.397 176.000 -0.149 0.000 0.970 102 Q CA 1.086 56.857 55.803 -0.054 0.000 0.855 102 Q CB 0.065 28.729 28.738 -0.122 0.000 0.911 102 Q HN 0.270 nan 8.270 nan 0.000 0.438 103 F N -0.491 119.519 119.950 0.098 0.000 2.656 103 F HA 0.051 4.579 4.527 0.001 0.000 0.291 103 F C 1.816 177.704 175.800 0.146 0.000 1.122 103 F CA -0.034 58.038 58.000 0.118 0.000 1.427 103 F CB 0.084 39.166 39.000 0.137 0.000 1.125 103 F HN 0.032 nan 8.300 nan 0.000 0.583 104 L N 1.570 122.972 121.223 0.299 0.000 2.021 104 L HA -0.196 4.144 4.340 0.001 0.000 0.215 104 L C -0.519 176.518 176.870 0.278 0.000 1.074 104 L CA 2.283 57.285 54.840 0.269 0.000 0.760 104 L CB -1.588 40.570 42.059 0.165 0.000 0.889 104 L HN 0.064 nan 8.230 nan 0.000 0.433 105 P HA -0.165 nan 4.420 nan 0.000 0.218 105 P C 1.056 178.442 177.300 0.143 0.000 1.148 105 P CA 1.574 64.762 63.100 0.146 0.000 0.822 105 P CB -0.006 31.742 31.700 0.079 0.000 0.784 106 K N -1.158 119.341 120.400 0.165 0.000 2.393 106 K HA 0.282 4.602 4.320 0.001 0.000 0.193 106 K C 0.909 177.639 176.600 0.217 0.000 1.026 106 K CA -0.154 56.231 56.287 0.164 0.000 1.064 106 K CB 0.117 32.712 32.500 0.158 0.000 0.833 106 K HN 0.035 nan 8.250 nan 0.000 0.521 107 A N 1.354 124.352 122.820 0.295 0.000 2.425 107 A HA 0.048 4.368 4.320 0.001 0.000 0.249 107 A C 0.614 178.411 177.584 0.355 0.000 1.084 107 A CA -0.069 52.182 52.037 0.357 0.000 0.781 107 A CB 0.723 19.995 19.000 0.453 0.000 1.019 107 A HN 0.264 nan 8.150 nan 0.000 0.490 108 Q N -0.019 119.966 119.800 0.308 0.000 2.316 108 Q HA 0.214 4.555 4.340 0.001 0.000 0.235 108 Q C 0.168 176.379 176.000 0.352 0.000 0.863 108 Q CA 0.481 56.410 55.803 0.209 0.000 0.939 108 Q CB 0.308 29.119 28.738 0.121 0.000 1.108 108 Q HN 0.716 nan 8.270 nan 0.000 0.522 109 K N 0.088 120.735 120.400 0.412 0.000 2.527 109 K HA 0.502 4.822 4.320 0.001 0.000 0.260 109 K C -1.823 174.884 176.600 0.177 0.000 0.937 109 K CA -0.551 55.919 56.287 0.304 0.000 0.826 109 K CB 1.508 34.074 32.500 0.109 0.000 1.359 109 K HN -0.016 nan 8.250 nan 0.000 0.434 110 L N 3.618 124.815 121.223 -0.043 0.000 2.381 110 L HA 0.480 4.821 4.340 0.001 0.000 0.274 110 L C -1.392 175.408 176.870 -0.118 0.000 0.988 110 L CA -0.996 53.745 54.840 -0.165 0.000 0.824 110 L CB 1.369 43.089 42.059 -0.565 0.000 1.263 110 L HN 0.585 nan 8.230 nan 0.000 0.410 111 Y N 4.008 124.276 120.300 -0.054 0.000 2.356 111 Y HA 0.577 5.128 4.550 0.001 0.000 0.334 111 Y C -0.199 175.722 175.900 0.035 0.000 0.958 111 Y CA -0.479 57.680 58.100 0.099 0.000 1.196 111 Y CB 1.315 39.834 38.460 0.098 0.000 1.137 111 Y HN 0.336 nan 8.280 nan 0.000 0.485 112 L N 3.139 124.428 121.223 0.109 0.000 2.346 112 L HA 0.637 4.978 4.340 0.001 0.000 0.276 112 L C -0.306 176.478 176.870 -0.144 0.000 1.006 112 L CA -0.724 53.997 54.840 -0.198 0.000 0.817 112 L CB 2.227 43.970 42.059 -0.527 0.000 1.272 112 L HN 0.459 nan 8.230 nan 0.000 0.421 113 T N 1.290 115.722 114.554 -0.202 0.000 2.788 113 T HA 0.365 4.716 4.350 0.001 0.000 0.296 113 T C -0.481 174.007 174.700 -0.353 0.000 1.009 113 T CA -0.515 61.484 62.100 -0.168 0.000 0.949 113 T CB 0.093 68.953 68.868 -0.014 0.000 0.946 113 T HN 0.310 nan 8.240 nan 0.000 0.453 114 H N 3.446 122.447 119.070 -0.116 0.000 2.517 114 H HA 0.459 5.015 4.556 0.001 0.000 0.317 114 H C -0.161 175.086 175.328 -0.135 0.000 1.080 114 H CA -0.364 55.627 56.048 -0.095 0.000 1.301 114 H CB 1.217 30.952 29.762 -0.046 0.000 1.425 114 H HN 0.472 nan 8.280 nan 0.000 0.471 115 I N 2.555 123.085 120.570 -0.067 0.000 2.474 115 I HA 0.048 4.219 4.170 0.001 0.000 0.294 115 I C 0.119 176.223 176.117 -0.022 0.000 1.005 115 I CA -0.720 60.487 61.300 -0.155 0.000 1.113 115 I CB 1.824 39.503 38.000 -0.536 0.000 1.289 115 I HN 0.409 nan 8.210 nan 0.000 0.436 116 D N 6.770 127.193 120.400 0.039 0.000 2.608 116 D HA 0.375 5.016 4.640 0.001 0.000 0.224 116 D C -0.235 176.161 176.300 0.160 0.000 1.123 116 D CA 0.254 54.323 54.000 0.115 0.000 1.030 116 D CB 0.597 41.488 40.800 0.152 0.000 1.093 116 D HN 0.526 nan 8.370 nan 0.000 0.497 117 A N 1.625 124.493 122.820 0.080 0.000 2.398 117 A HA 0.396 4.716 4.320 0.001 0.000 0.301 117 A C -0.209 177.443 177.584 0.114 0.000 1.041 117 A CA -0.825 51.260 52.037 0.081 0.000 0.711 117 A CB 1.695 20.597 19.000 -0.163 0.000 1.240 117 A HN 0.112 nan 8.150 nan 0.000 0.420 118 E N 1.683 121.954 120.200 0.119 0.000 2.081 118 E HA 0.467 4.817 4.350 0.001 0.000 0.281 118 E C -1.055 175.586 176.600 0.069 0.000 0.986 118 E CA -0.422 56.032 56.400 0.091 0.000 0.796 118 E CB 1.799 31.549 29.700 0.082 0.000 1.085 118 E HN 0.324 nan 8.360 nan 0.000 0.398 119 V N 3.255 123.198 119.914 0.048 0.000 2.656 119 V HA 0.143 4.263 4.120 0.001 0.000 0.307 119 V C -0.242 175.850 176.094 -0.005 0.000 1.051 119 V CA -0.981 61.319 62.300 -0.000 0.000 0.893 119 V CB 2.004 33.800 31.823 -0.044 0.000 0.999 119 V HN 0.612 nan 8.190 nan 0.000 0.426 120 E N 2.752 122.944 120.200 -0.014 0.000 2.259 120 E HA 0.618 4.968 4.350 0.001 0.000 0.281 120 E C 0.231 176.809 176.600 -0.038 0.000 1.037 120 E CA -0.151 56.245 56.400 -0.008 0.000 0.854 120 E CB 1.490 31.188 29.700 -0.003 0.000 1.051 120 E HN 0.878 nan 8.360 nan 0.000 0.409 121 G N 1.830 110.603 108.800 -0.045 0.000 2.704 121 G HA2 0.124 4.085 3.960 0.001 0.000 0.293 121 G HA3 0.124 4.085 3.960 0.001 0.000 0.293 121 G C -0.412 174.442 174.900 -0.077 0.000 1.421 121 G CA -0.525 44.522 45.100 -0.088 0.000 0.870 121 G HN 0.406 nan 8.290 nan 0.000 0.492 122 D N -0.154 120.209 120.400 -0.061 0.000 2.201 122 D HA 0.032 4.672 4.640 0.001 0.000 0.209 122 D C 0.993 177.296 176.300 0.005 0.000 0.961 122 D CA 1.177 55.180 54.000 0.005 0.000 0.861 122 D CB 0.296 41.105 40.800 0.014 0.000 0.997 122 D HN 0.330 nan 8.370 nan 0.000 0.486 123 T N 1.453 115.957 114.554 -0.083 0.000 2.897 123 T HA 0.237 4.587 4.350 0.001 0.000 0.294 123 T C 0.049 174.606 174.700 -0.238 0.000 1.004 123 T CA -0.065 62.008 62.100 -0.045 0.000 1.106 123 T CB 1.246 70.117 68.868 0.004 0.000 0.949 123 T HN 0.063 nan 8.240 nan 0.000 0.520 124 H N 0.693 119.834 119.070 0.118 0.000 2.768 124 H HA 0.297 4.853 4.556 0.001 0.000 0.371 124 H C -0.713 174.734 175.328 0.199 0.000 1.151 124 H CA -0.781 55.363 56.048 0.160 0.000 1.165 124 H CB 1.604 31.440 29.762 0.123 0.000 1.722 124 H HN 0.519 nan 8.280 nan 0.000 0.543 125 F N 3.794 123.876 119.950 0.220 0.000 2.529 125 F HA 0.143 4.671 4.527 0.001 0.000 0.365 125 F C -1.914 173.995 175.800 0.183 0.000 1.102 125 F CA -1.567 56.520 58.000 0.145 0.000 1.271 125 F CB 0.489 39.525 39.000 0.061 0.000 1.120 125 F HN 0.297 nan 8.300 nan 0.000 0.579 126 P HA -0.095 nan 4.420 nan 0.000 0.266 126 P C -0.792 176.533 177.300 0.042 0.000 1.193 126 P CA 0.068 63.052 63.100 -0.193 0.000 0.770 126 P CB 0.391 31.912 31.700 -0.299 0.000 0.836 127 D N 1.917 122.364 120.400 0.078 0.000 2.417 127 D HA 0.015 4.656 4.640 0.001 0.000 0.250 127 D C -0.891 175.515 176.300 0.176 0.000 1.166 127 D CA 0.221 54.274 54.000 0.088 0.000 0.881 127 D CB 0.069 40.887 40.800 0.029 0.000 1.164 127 D HN 0.279 nan 8.370 nan 0.000 0.467 128 Y N -0.411 119.965 120.300 0.127 0.000 2.361 128 Y HA 0.444 4.994 4.550 0.001 0.000 0.337 128 Y C -0.643 175.373 175.900 0.193 0.000 0.965 128 Y CA -1.198 56.997 58.100 0.157 0.000 1.091 128 Y CB 0.903 39.341 38.460 -0.036 0.000 1.182 128 Y HN -0.002 nan 8.280 nan 0.000 0.450 129 E N 4.744 125.141 120.200 0.328 0.000 1.936 129 E HA 0.212 4.563 4.350 0.001 0.000 0.267 129 E C -2.302 174.531 176.600 0.389 0.000 1.076 129 E CA -1.838 54.690 56.400 0.212 0.000 0.870 129 E CB 0.867 30.669 29.700 0.170 0.000 1.093 129 E HN 0.697 nan 8.360 nan 0.000 0.411 130 P HA -0.103 nan 4.420 nan 0.000 0.238 130 P C 0.689 178.173 177.300 0.307 0.000 1.175 130 P CA 1.485 64.840 63.100 0.426 0.000 0.757 130 P CB -0.175 31.706 31.700 0.301 0.000 0.839 131 D N -1.307 119.231 120.400 0.232 0.000 2.367 131 D HA -0.036 4.605 4.640 0.001 0.000 0.207 131 D C 1.315 177.676 176.300 0.102 0.000 1.034 131 D CA 0.259 54.341 54.000 0.136 0.000 0.861 131 D CB -0.403 40.451 40.800 0.090 0.000 0.943 131 D HN 0.050 nan 8.370 nan 0.000 0.515 132 D N -1.786 118.693 120.400 0.133 0.000 2.398 132 D HA 0.215 4.855 4.640 0.001 0.000 0.210 132 D C -0.926 175.159 176.300 -0.358 0.000 1.094 132 D CA -0.056 53.896 54.000 -0.081 0.000 0.839 132 D CB 0.262 41.029 40.800 -0.054 0.000 0.963 132 D HN 0.607 nan 8.370 nan 0.000 0.506 133 W N 0.937 122.306 121.300 0.115 0.000 3.129 133 W HA 0.312 4.972 4.660 0.001 0.000 0.333 133 W C -0.376 176.204 176.519 0.102 0.000 1.141 133 W CA -0.972 56.442 57.345 0.116 0.000 1.224 133 W CB 1.271 30.836 29.460 0.175 0.000 1.393 133 W HN -0.326 nan 8.180 nan 0.000 0.499 134 E N 1.869 122.247 120.200 0.297 0.000 2.133 134 E HA 0.407 4.758 4.350 0.001 0.000 0.274 134 E C -0.524 176.198 176.600 0.203 0.000 0.930 134 E CA -0.469 56.048 56.400 0.195 0.000 0.770 134 E CB 1.468 31.241 29.700 0.122 0.000 1.104 134 E HN 0.233 nan 8.360 nan 0.000 0.403 135 S N 3.546 119.350 115.700 0.173 0.000 2.481 135 S HA 0.108 4.579 4.470 0.001 0.000 0.276 135 S C 0.431 175.109 174.600 0.130 0.000 1.247 135 S CA -0.517 57.773 58.200 0.150 0.000 1.053 135 S CB 1.013 64.286 63.200 0.121 0.000 0.925 135 S HN 0.505 nan 8.310 nan 0.000 0.491 136 V N 5.670 125.674 119.914 0.151 0.000 3.621 136 V HA 0.417 4.537 4.120 0.001 0.000 0.263 136 V C -0.193 176.051 176.094 0.250 0.000 1.272 136 V CA 0.233 62.630 62.300 0.161 0.000 1.080 136 V CB -0.320 31.584 31.823 0.135 0.000 0.816 136 V HN 0.836 nan 8.190 nan 0.000 0.451 137 F N -0.493 119.500 119.950 0.072 0.000 2.650 137 F HA 0.686 5.213 4.527 0.001 0.000 0.310 137 F C -0.820 175.039 175.800 0.099 0.000 1.112 137 F CA -0.348 57.707 58.000 0.091 0.000 0.986 137 F CB 1.892 40.965 39.000 0.122 0.000 1.285 137 F HN -0.272 nan 8.300 nan 0.000 0.440 138 S N 4.250 119.500 115.700 -0.749 0.000 2.562 138 S HA 0.491 4.962 4.470 0.001 0.000 0.274 138 S C -2.050 172.153 174.600 -0.662 0.000 1.160 138 S CA -0.415 57.495 58.200 -0.485 0.000 0.933 138 S CB 1.307 64.388 63.200 -0.198 0.000 1.100 138 S HN 0.902 nan 8.310 nan 0.000 0.468 139 E N 4.345 124.273 120.200 -0.454 0.000 2.294 139 E HA 0.376 4.726 4.350 0.001 0.000 0.272 139 E C -1.750 174.676 176.600 -0.289 0.000 0.896 139 E CA -0.593 55.608 56.400 -0.333 0.000 0.802 139 E CB 0.962 30.552 29.700 -0.183 0.000 1.267 139 E HN 0.532 nan 8.360 nan 0.000 0.406 140 F N 4.639 124.305 119.950 -0.474 0.000 2.379 140 F HA 0.465 4.992 4.527 0.001 0.000 0.332 140 F C -0.650 174.661 175.800 -0.815 0.000 1.096 140 F CA -0.054 57.632 58.000 -0.524 0.000 1.105 140 F CB 0.838 39.621 39.000 -0.362 0.000 1.189 140 F HN 0.470 nan 8.300 nan 0.000 0.515 141 H N 3.682 121.762 119.070 -1.650 0.000 2.806 141 H HA 0.226 4.783 4.556 0.001 0.000 0.367 141 H C -1.057 173.358 175.328 -1.520 0.000 1.136 141 H CA -0.884 54.369 56.048 -1.326 0.000 1.178 141 H CB 1.871 30.764 29.762 -1.449 0.000 1.718 141 H HN 0.576 nan 8.280 nan 0.000 0.540 142 D N 0.773 120.804 120.400 -0.616 0.000 2.354 142 D HA 0.322 4.963 4.640 0.001 0.000 0.247 142 D C 0.382 176.558 176.300 -0.207 0.000 1.138 142 D CA -0.316 53.500 54.000 -0.306 0.000 0.958 142 D CB 1.643 42.415 40.800 -0.046 0.000 1.144 142 D HN 0.596 nan 8.370 nan 0.000 0.458 143 A N 1.146 123.914 122.820 -0.087 0.000 2.386 143 A HA 0.379 4.700 4.320 0.001 0.000 0.246 143 A C 0.058 177.648 177.584 0.010 0.000 1.089 143 A CA 0.004 52.043 52.037 0.003 0.000 0.790 143 A CB 0.352 19.346 19.000 -0.009 0.000 1.042 143 A HN 0.689 nan 8.150 nan 0.000 0.497 144 D N -2.215 118.202 120.400 0.028 0.000 2.825 144 D HA 0.476 5.117 4.640 0.001 0.000 0.327 144 D C 0.475 176.786 176.300 0.018 0.000 1.277 144 D CA 0.089 54.103 54.000 0.023 0.000 0.950 144 D CB 0.514 41.335 40.800 0.035 0.000 1.438 144 D HN 0.547 nan 8.370 nan 0.000 0.526 145 A N -1.037 121.793 122.820 0.017 0.000 2.070 145 A HA -0.127 4.194 4.320 0.001 0.000 0.220 145 A C 1.774 179.367 177.584 0.016 0.000 1.159 145 A CA 1.777 53.822 52.037 0.013 0.000 0.656 145 A CB -0.612 18.395 19.000 0.013 0.000 0.800 145 A HN 0.410 nan 8.150 nan 0.000 0.453 146 Q N -0.680 119.133 119.800 0.022 0.000 2.378 146 Q HA 0.198 4.538 4.340 0.001 0.000 0.229 146 Q C -0.409 175.604 176.000 0.022 0.000 0.882 146 Q CA 0.229 56.044 55.803 0.021 0.000 0.936 146 Q CB 0.576 29.326 28.738 0.019 0.000 1.092 146 Q HN 0.553 nan 8.270 nan 0.000 0.535 147 N N -0.319 118.400 118.700 0.032 0.000 2.407 147 N HA 0.093 4.833 4.740 0.001 0.000 0.277 147 N C 0.112 175.652 175.510 0.050 0.000 0.995 147 N CA 0.155 53.228 53.050 0.038 0.000 0.903 147 N CB 1.947 40.479 38.487 0.076 0.000 1.218 147 N HN 0.089 nan 8.380 nan 0.000 0.487 148 S N 1.373 117.114 115.700 0.068 0.000 2.419 148 S HA -0.084 4.386 4.470 0.001 0.000 0.233 148 S C 0.343 174.810 174.600 -0.222 0.000 1.016 148 S CA 1.031 59.220 58.200 -0.018 0.000 0.974 148 S CB -0.131 63.121 63.200 0.086 0.000 0.786 148 S HN 0.643 nan 8.310 nan 0.000 0.492 149 H N -0.479 118.624 119.070 0.055 0.000 2.949 149 H HA 0.654 5.211 4.556 0.001 0.000 0.356 149 H C -0.684 174.674 175.328 0.051 0.000 1.212 149 H CA -0.661 55.417 56.048 0.050 0.000 1.136 149 H CB 1.415 31.202 29.762 0.042 0.000 1.869 149 H HN 0.034 nan 8.280 nan 0.000 0.556 150 S N 0.563 116.329 115.700 0.109 0.000 2.592 150 S HA 0.364 4.835 4.470 0.001 0.000 0.271 150 S C -1.193 173.314 174.600 -0.154 0.000 1.326 150 S CA -0.383 57.710 58.200 -0.178 0.000 1.024 150 S CB 0.006 63.184 63.200 -0.036 0.000 0.921 150 S HN 0.481 nan 8.310 nan 0.000 0.527 151 Y N -1.330 118.653 120.300 -0.529 0.000 2.597 151 Y HA 0.737 5.287 4.550 0.001 0.000 0.340 151 Y C -0.713 174.797 175.900 -0.650 0.000 1.097 151 Y CA -1.561 56.228 58.100 -0.518 0.000 1.037 151 Y CB 0.584 38.693 38.460 -0.584 0.000 1.305 151 Y HN 0.603 nan 8.280 nan 0.000 0.463 152 C N 3.365 122.447 119.300 -0.363 0.000 2.446 152 C HA 0.757 5.217 4.460 0.001 0.000 0.329 152 C C -1.347 173.474 174.990 -0.282 0.000 1.166 152 C CA -0.855 57.973 59.018 -0.317 0.000 1.341 152 C CB -0.857 26.893 27.740 0.016 0.000 1.970 152 C HN 0.652 nan 8.230 nan 0.000 0.452 153 F N 3.828 123.680 119.950 -0.162 0.000 2.396 153 F HA 0.609 5.136 4.527 0.001 0.000 0.343 153 F C 0.502 176.254 175.800 -0.080 0.000 1.104 153 F CA -0.028 57.755 58.000 -0.361 0.000 1.161 153 F CB 0.807 39.261 39.000 -0.910 0.000 1.146 153 F HN 0.635 nan 8.300 nan 0.000 0.522 154 E N 3.191 123.543 120.200 0.254 0.000 2.331 154 E HA 0.620 4.971 4.350 0.001 0.000 0.275 154 E C -1.732 175.056 176.600 0.314 0.000 0.895 154 E CA -0.562 56.005 56.400 0.279 0.000 0.753 154 E CB 1.876 31.731 29.700 0.258 0.000 1.216 154 E HN 0.578 nan 8.360 nan 0.000 0.434 155 I N 4.357 125.116 120.570 0.315 0.000 2.465 155 I HA 0.392 4.563 4.170 0.001 0.000 0.291 155 I C -1.005 175.161 176.117 0.081 0.000 1.014 155 I CA -0.949 60.419 61.300 0.114 0.000 1.093 155 I CB 1.442 39.470 38.000 0.047 0.000 1.267 155 I HN 0.404 nan 8.210 nan 0.000 0.431 156 L N 5.745 126.973 121.223 0.009 0.000 2.381 156 L HA 0.515 4.856 4.340 0.001 0.000 0.268 156 L C -0.480 176.551 176.870 0.268 0.000 0.997 156 L CA -0.411 54.514 54.840 0.142 0.000 0.818 156 L CB 1.998 44.107 42.059 0.084 0.000 1.310 156 L HN 0.497 nan 8.230 nan 0.000 0.416 157 E N 1.319 121.720 120.200 0.336 0.000 2.199 157 E HA 0.419 4.770 4.350 0.001 0.000 0.269 157 E C -0.984 175.742 176.600 0.210 0.000 0.899 157 E CA -1.058 55.510 56.400 0.279 0.000 0.772 157 E CB 2.462 32.232 29.700 0.116 0.000 1.155 157 E HN 0.343 nan 8.360 nan 0.000 0.408 158 R N 1.968 122.401 120.500 -0.112 0.000 2.370 158 R HA 0.103 4.443 4.340 0.001 0.000 0.309 158 R C 0.034 176.136 176.300 -0.330 0.000 1.059 158 R CA -0.094 55.568 56.100 -0.729 0.000 0.981 158 R CB 0.359 30.121 30.300 -0.896 0.000 0.972 158 R HN 0.427 nan 8.270 nan 0.000 0.437 159 R N 0.000 120.313 120.500 -0.311 0.000 2.786 159 R HA 0.000 4.341 4.340 0.001 0.000 0.208 159 R CA 0.000 56.005 56.100 -0.159 0.000 0.921 159 R CB 0.000 30.256 30.300 -0.072 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535