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 1i9a_1_A DATA FIRST_RESID 4 DATA SEQUENCE EHVILLNAQG VPTGTLEKYA AHTADTRLHL AFSSWLFNAK GQLLVTRRAL DATA SEQUENCE SKKAWPGVWT NSVCGHPQLG ESNEDAVIRR CRYELGVEIT PPESIYPDFR DATA SEQUENCE YRATDPSGIV ENEVCPVFAA RTTSALQIND DEVXDYQWCD LADVLHGIDA DATA SEQUENCE TPWAFSPWXV XQATNREARK RLSAFTQL 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.596 176.600 -0.007 0.000 1.382 4 E CA 0.000 56.378 56.400 -0.036 0.000 0.976 4 E CB 0.000 29.659 29.700 -0.068 0.000 0.812 5 H N 1.371 120.424 119.070 -0.028 0.000 2.960 5 H HA 0.839 5.395 4.556 -0.001 0.000 0.302 5 H C -0.933 174.334 175.328 -0.102 0.000 1.515 5 H CA -1.051 54.959 56.048 -0.063 0.000 1.431 5 H CB 1.335 31.067 29.762 -0.051 0.000 1.890 5 H HN 0.208 nan 8.280 nan 0.000 0.762 6 V N 0.928 120.848 119.914 0.010 0.000 2.925 6 V HA 0.262 4.381 4.120 -0.001 0.000 0.311 6 V C -0.194 175.943 176.094 0.071 0.000 1.104 6 V CA -0.844 61.385 62.300 -0.118 0.000 0.954 6 V CB 2.280 33.805 31.823 -0.497 0.000 1.022 6 V HN 0.571 nan 8.190 nan 0.000 0.427 7 I N 5.551 126.191 120.570 0.117 0.000 2.287 7 I HA 0.317 4.487 4.170 -0.001 0.000 0.290 7 I C 0.093 176.261 176.117 0.085 0.000 1.069 7 I CA -0.253 61.117 61.300 0.117 0.000 1.237 7 I CB 0.737 38.819 38.000 0.135 0.000 1.418 7 I HN 0.374 nan 8.210 nan 0.000 0.481 8 L N 6.737 127.980 121.223 0.033 0.000 2.492 8 L HA 0.246 4.585 4.340 -0.001 0.000 0.280 8 L C -0.126 176.763 176.870 0.031 0.000 1.240 8 L CA 0.207 55.062 54.840 0.026 0.000 0.831 8 L CB 0.173 42.224 42.059 -0.014 0.000 1.100 8 L HN 0.475 nan 8.230 nan 0.000 0.505 9 L N 1.521 122.758 121.223 0.022 0.000 2.434 9 L HA 0.428 4.767 4.340 -0.001 0.000 0.260 9 L C -0.518 176.349 176.870 -0.005 0.000 0.983 9 L CA -0.941 53.904 54.840 0.009 0.000 0.820 9 L CB 2.180 44.241 42.059 0.004 0.000 1.361 9 L HN 0.701 nan 8.230 nan 0.000 0.410 10 N N 1.155 119.852 118.700 -0.005 0.000 2.478 10 N HA 0.336 5.075 4.740 -0.001 0.000 0.275 10 N C 0.764 176.267 175.510 -0.012 0.000 1.221 10 N CA -0.012 53.033 53.050 -0.009 0.000 0.979 10 N CB 1.251 39.734 38.487 -0.006 0.000 1.202 10 N HN 0.664 nan 8.380 nan 0.000 0.564 11 A N 0.352 123.164 122.820 -0.012 0.000 1.954 11 A HA -0.292 4.027 4.320 -0.001 0.000 0.222 11 A C 1.665 179.243 177.584 -0.010 0.000 1.199 11 A CA 2.125 54.155 52.037 -0.013 0.000 0.657 11 A CB -0.917 18.078 19.000 -0.009 0.000 0.823 11 A HN 0.742 nan 8.150 nan 0.000 0.463 12 Q N -1.338 118.459 119.800 -0.005 0.000 2.415 12 Q HA 0.361 4.700 4.340 -0.001 0.000 0.206 12 Q C 1.055 177.056 176.000 0.000 0.000 0.946 12 Q CA 0.736 56.539 55.803 -0.001 0.000 0.951 12 Q CB -0.311 28.428 28.738 0.003 0.000 1.026 12 Q HN 1.075 nan 8.270 nan 0.000 0.510 13 G N -0.475 108.322 108.800 -0.004 0.000 2.198 13 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.257 13 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.257 13 G C -0.294 174.612 174.900 0.009 0.000 1.042 13 G CA 0.155 45.255 45.100 -0.001 0.000 0.791 13 G HN 0.218 nan 8.290 nan 0.000 0.502 14 V N 0.899 120.817 119.914 0.007 0.000 2.398 14 V HA 0.434 4.553 4.120 -0.001 0.000 0.286 14 V C -1.527 174.573 176.094 0.011 0.000 1.026 14 V CA -1.838 60.468 62.300 0.011 0.000 0.868 14 V CB 1.847 33.675 31.823 0.008 0.000 0.982 14 V HN 0.114 nan 8.190 nan 0.000 0.443 15 P HA 0.047 nan 4.420 nan 0.000 0.264 15 P C 0.673 177.977 177.300 0.006 0.000 1.179 15 P CA 0.571 63.681 63.100 0.017 0.000 0.763 15 P CB 0.527 32.241 31.700 0.023 0.000 0.806 16 T N -0.657 113.898 114.554 0.002 0.000 2.992 16 T HA 0.488 4.838 4.350 -0.001 0.000 0.255 16 T C 0.596 175.287 174.700 -0.015 0.000 0.938 16 T CA 0.351 62.447 62.100 -0.007 0.000 0.895 16 T CB 0.109 68.972 68.868 -0.008 0.000 1.221 16 T HN 0.533 nan 8.240 nan 0.000 0.512 17 G N -0.225 108.565 108.800 -0.017 0.000 2.428 17 G HA2 0.515 4.475 3.960 -0.001 0.000 0.305 17 G HA3 0.515 4.475 3.960 -0.001 0.000 0.305 17 G C -1.820 173.056 174.900 -0.040 0.000 1.260 17 G CA -0.274 44.806 45.100 -0.033 0.000 0.853 17 G HN 0.193 nan 8.290 nan 0.000 0.480 18 T N 0.228 114.743 114.554 -0.065 0.000 2.952 18 T HA 0.663 5.013 4.350 -0.001 0.000 0.305 18 T C -1.232 173.424 174.700 -0.073 0.000 1.064 18 T CA -0.302 61.749 62.100 -0.081 0.000 1.008 18 T CB 1.184 69.928 68.868 -0.208 0.000 1.078 18 T HN 0.458 nan 8.240 nan 0.000 0.459 19 L N 2.457 123.646 121.223 -0.056 0.000 2.410 19 L HA 0.490 4.830 4.340 -0.001 0.000 0.270 19 L C 0.130 176.977 176.870 -0.039 0.000 0.983 19 L CA -0.941 53.857 54.840 -0.070 0.000 0.822 19 L CB 1.987 43.968 42.059 -0.129 0.000 1.285 19 L HN 0.577 nan 8.230 nan 0.000 0.409 20 E N 3.101 123.296 120.200 -0.008 0.000 2.452 20 E HA -0.089 4.261 4.350 -0.001 0.000 0.261 20 E C 0.581 177.180 176.600 -0.001 0.000 0.987 20 E CA 0.146 56.564 56.400 0.030 0.000 0.926 20 E CB 1.255 30.980 29.700 0.043 0.000 0.934 20 E HN 0.667 nan 8.360 nan 0.000 0.452 21 K N 4.668 125.071 120.400 0.005 0.000 2.044 21 K HA -0.277 4.042 4.320 -0.001 0.000 0.210 21 K C 2.031 178.713 176.600 0.137 0.000 1.049 21 K CA 1.874 58.165 56.287 0.006 0.000 0.927 21 K CB -0.641 31.860 32.500 0.003 0.000 0.713 21 K HN 0.540 nan 8.250 nan 0.000 0.443 22 Y N 1.180 121.502 120.300 0.038 0.000 2.224 22 Y HA -0.108 4.441 4.550 -0.001 0.000 0.289 22 Y C 2.354 178.282 175.900 0.046 0.000 1.146 22 Y CA 1.517 59.649 58.100 0.053 0.000 1.182 22 Y CB -0.228 38.246 38.460 0.023 0.000 0.983 22 Y HN 0.261 nan 8.280 nan 0.000 0.524 23 A N -0.659 122.234 122.820 0.120 0.000 2.169 23 A HA 0.206 4.526 4.320 -0.001 0.000 0.212 23 A C 2.176 179.708 177.584 -0.087 0.000 1.153 23 A CA 0.933 52.986 52.037 0.027 0.000 0.756 23 A CB -0.929 18.101 19.000 0.050 0.000 0.813 23 A HN 0.497 nan 8.150 nan 0.000 0.471 24 A N -0.611 122.119 122.820 -0.150 0.000 1.935 24 A HA 0.099 4.418 4.320 -0.001 0.000 0.214 24 A C 0.668 177.986 177.584 -0.444 0.000 1.178 24 A CA 0.459 52.285 52.037 -0.352 0.000 0.640 24 A CB -0.431 18.210 19.000 -0.597 0.000 0.825 24 A HN 0.563 nan 8.150 nan 0.000 0.447 25 H N 0.539 119.499 119.070 -0.183 0.000 2.761 25 H HA 0.462 5.018 4.556 -0.001 0.000 0.284 25 H C 0.659 175.901 175.328 -0.144 0.000 1.105 25 H CA 0.533 56.512 56.048 -0.114 0.000 1.352 25 H CB 0.646 30.369 29.762 -0.065 0.000 1.423 25 H HN 0.462 nan 8.280 nan 0.000 0.464 26 T N -1.246 113.288 114.554 -0.034 0.000 2.550 26 T HA 0.581 4.930 4.350 -0.001 0.000 0.256 26 T C 1.167 175.854 174.700 -0.022 0.000 0.866 26 T CA -0.326 61.745 62.100 -0.050 0.000 1.163 26 T CB 0.529 69.360 68.868 -0.062 0.000 1.460 26 T HN 0.313 nan 8.240 nan 0.000 0.498 27 A N -0.373 122.432 122.820 -0.026 0.000 2.278 27 A HA 0.397 4.717 4.320 -0.001 0.000 0.212 27 A C 0.840 178.420 177.584 -0.006 0.000 1.213 27 A CA 0.703 52.731 52.037 -0.014 0.000 0.840 27 A CB -0.779 18.211 19.000 -0.017 0.000 0.866 27 A HN 0.730 nan 8.150 nan 0.000 0.489 28 D N -0.782 119.609 120.400 -0.014 0.000 2.914 28 D HA 0.109 4.749 4.640 -0.001 0.000 0.349 28 D C -0.481 175.802 176.300 -0.028 0.000 1.540 28 D CA -0.056 53.934 54.000 -0.015 0.000 0.778 28 D CB -0.254 40.535 40.800 -0.018 0.000 1.213 28 D HN 0.024 nan 8.370 nan 0.000 0.451 29 T N 1.196 115.734 114.554 -0.027 0.000 2.905 29 T HA 0.064 4.413 4.350 -0.001 0.000 0.299 29 T C 0.759 175.439 174.700 -0.032 0.000 1.024 29 T CA 0.298 62.365 62.100 -0.056 0.000 1.151 29 T CB 0.587 69.439 68.868 -0.026 0.000 0.987 29 T HN 0.077 nan 8.240 nan 0.000 0.535 30 R N 1.395 121.869 120.500 -0.044 0.000 2.500 30 R HA 0.375 4.714 4.340 -0.001 0.000 0.275 30 R C 0.046 176.383 176.300 0.062 0.000 1.051 30 R CA -1.073 55.019 56.100 -0.014 0.000 1.088 30 R CB 0.491 30.770 30.300 -0.035 0.000 1.063 30 R HN 0.431 nan 8.270 nan 0.000 0.511 31 L N 4.581 125.805 121.223 0.001 0.000 2.601 31 L HA -0.044 4.296 4.340 -0.001 0.000 0.277 31 L C -0.200 176.693 176.870 0.038 0.000 1.219 31 L CA 1.124 55.936 54.840 -0.047 0.000 0.915 31 L CB -0.172 41.845 42.059 -0.069 0.000 1.160 31 L HN 0.636 nan 8.230 nan 0.000 0.494 32 H N 3.668 122.678 119.070 -0.100 0.000 2.990 32 H HA 0.398 4.954 4.556 -0.001 0.000 0.343 32 H C -1.047 174.274 175.328 -0.012 0.000 1.270 32 H CA -1.314 54.699 56.048 -0.058 0.000 1.118 32 H CB 0.582 30.294 29.762 -0.083 0.000 1.861 32 H HN 0.522 nan 8.280 nan 0.000 0.544 33 L N 1.069 122.385 121.223 0.155 0.000 2.380 33 L HA 0.569 4.909 4.340 -0.001 0.000 0.273 33 L C 0.354 177.346 176.870 0.203 0.000 1.138 33 L CA -0.071 54.844 54.840 0.125 0.000 0.832 33 L CB 0.894 43.039 42.059 0.143 0.000 1.124 33 L HN 0.848 nan 8.230 nan 0.000 0.454 34 A N 3.450 126.341 122.820 0.118 0.000 2.588 34 A HA 0.867 5.187 4.320 -0.001 0.000 0.290 34 A C -1.297 176.384 177.584 0.162 0.000 1.136 34 A CA -0.484 51.595 52.037 0.071 0.000 0.681 34 A CB 1.794 20.721 19.000 -0.122 0.000 1.282 34 A HN 0.602 nan 8.150 nan 0.000 0.421 35 F N -1.383 118.569 119.950 0.003 0.000 2.692 35 F HA 0.927 5.454 4.527 -0.000 0.000 0.320 35 F C -0.396 175.441 175.800 0.061 0.000 1.123 35 F CA -0.834 57.234 58.000 0.113 0.000 0.961 35 F CB 1.397 40.466 39.000 0.115 0.000 1.383 35 F HN 0.752 nan 8.300 nan 0.000 0.483 36 S N 0.300 116.266 115.700 0.443 0.000 2.535 36 S HA 0.741 5.211 4.470 -0.001 0.000 0.272 36 S C -1.612 173.280 174.600 0.487 0.000 1.149 36 S CA -0.226 58.116 58.200 0.236 0.000 0.888 36 S CB 1.409 64.704 63.200 0.157 0.000 1.110 36 S HN 1.384 nan 8.310 nan 0.000 0.463 37 S N 2.247 118.153 115.700 0.343 0.000 2.546 37 S HA 0.812 5.281 4.470 -0.001 0.000 0.274 37 S C -2.012 172.722 174.600 0.224 0.000 1.121 37 S CA -0.812 57.626 58.200 0.397 0.000 0.887 37 S CB 0.747 64.157 63.200 0.350 0.000 1.094 37 S HN 0.607 nan 8.310 nan 0.000 0.474 38 W N 1.821 123.133 121.300 0.019 0.000 2.471 38 W HA 0.679 5.339 4.660 -0.001 0.000 0.318 38 W C -0.867 175.604 176.519 -0.081 0.000 1.034 38 W CA -0.907 56.386 57.345 -0.086 0.000 1.224 38 W CB 1.160 30.562 29.460 -0.097 0.000 1.335 38 W HN 0.558 nan 8.180 nan 0.000 0.452 39 L N 3.725 124.970 121.223 0.037 0.000 2.329 39 L HA 0.652 4.992 4.340 -0.001 0.000 0.279 39 L C -0.844 176.064 176.870 0.062 0.000 1.014 39 L CA -0.936 53.985 54.840 0.134 0.000 0.814 39 L CB 0.957 43.086 42.059 0.116 0.000 1.257 39 L HN 0.148 nan 8.230 nan 0.000 0.424 40 F N 0.872 121.001 119.950 0.298 0.000 2.520 40 F HA 0.371 4.897 4.527 -0.001 0.000 0.322 40 F C 0.381 176.369 175.800 0.314 0.000 1.103 40 F CA -1.109 57.104 58.000 0.354 0.000 0.926 40 F CB 1.446 40.648 39.000 0.336 0.000 1.154 40 F HN 0.512 nan 8.300 nan 0.000 0.453 41 N N 1.291 120.227 118.700 0.393 0.000 2.327 41 N HA 0.374 5.114 4.740 -0.001 0.000 0.257 41 N C 0.957 176.514 175.510 0.079 0.000 1.281 41 N CA -0.001 53.088 53.050 0.066 0.000 0.942 41 N CB 0.108 38.294 38.487 -0.503 0.000 1.199 41 N HN 0.644 nan 8.380 nan 0.000 0.532 42 A N 0.390 123.208 122.820 -0.003 0.000 1.884 42 A HA -0.279 4.040 4.320 -0.001 0.000 0.219 42 A C 1.776 179.364 177.584 0.007 0.000 1.197 42 A CA 2.027 54.067 52.037 0.005 0.000 0.637 42 A CB -0.976 18.007 19.000 -0.028 0.000 0.827 42 A HN 0.783 nan 8.150 nan 0.000 0.450 43 K N -1.734 118.648 120.400 -0.030 0.000 2.442 43 K HA 0.096 4.415 4.320 -0.001 0.000 0.198 43 K C 1.204 177.835 176.600 0.052 0.000 1.044 43 K CA 0.583 56.864 56.287 -0.011 0.000 0.948 43 K CB -0.248 32.222 32.500 -0.050 0.000 0.762 43 K HN 0.855 nan 8.250 nan 0.000 0.472 44 G N 1.105 109.981 108.800 0.126 0.000 2.176 44 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.232 44 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.232 44 G C -0.282 174.850 174.900 0.386 0.000 0.986 44 G CA -0.343 44.900 45.100 0.238 0.000 0.643 44 G HN 0.334 nan 8.290 nan 0.000 0.522 45 Q N -0.066 119.902 119.800 0.279 0.000 2.332 45 Q HA 0.538 4.878 4.340 -0.001 0.000 0.263 45 Q C 0.240 176.490 176.000 0.417 0.000 0.979 45 Q CA -0.425 55.570 55.803 0.320 0.000 0.885 45 Q CB 1.578 30.464 28.738 0.246 0.000 1.218 45 Q HN 0.396 nan 8.270 nan 0.000 0.405 46 L N 3.122 124.478 121.223 0.223 0.000 2.371 46 L HA 0.269 4.609 4.340 -0.001 0.000 0.272 46 L C -1.082 175.786 176.870 -0.003 0.000 1.124 46 L CA 0.075 54.808 54.840 -0.178 0.000 0.816 46 L CB 0.726 42.616 42.059 -0.281 0.000 1.129 46 L HN 0.575 nan 8.230 nan 0.000 0.448 47 L N 6.267 127.370 121.223 -0.199 0.000 2.255 47 L HA 0.464 4.803 4.340 -0.001 0.000 0.289 47 L C -1.095 175.586 176.870 -0.315 0.000 1.046 47 L CA -0.540 54.029 54.840 -0.452 0.000 0.816 47 L CB 1.322 42.938 42.059 -0.738 0.000 1.197 47 L HN 0.454 nan 8.230 nan 0.000 0.427 48 V N 3.658 123.458 119.914 -0.191 0.000 2.435 48 V HA 0.514 4.634 4.120 -0.001 0.000 0.290 48 V C 0.414 176.560 176.094 0.088 0.000 1.030 48 V CA -0.450 61.821 62.300 -0.048 0.000 0.881 48 V CB 1.956 33.818 31.823 0.065 0.000 0.983 48 V HN 0.877 nan 8.190 nan 0.000 0.445 49 T N 2.244 116.818 114.554 0.033 0.000 2.930 49 T HA 0.701 5.051 4.350 -0.001 0.000 0.290 49 T C -0.547 174.007 174.700 -0.242 0.000 1.052 49 T CA -0.948 61.124 62.100 -0.047 0.000 1.017 49 T CB 2.167 70.962 68.868 -0.122 0.000 1.137 49 T HN 0.559 nan 8.240 nan 0.000 0.511 50 R N 0.607 120.787 120.500 -0.534 0.000 2.437 50 R HA 0.400 4.740 4.340 -0.001 0.000 0.310 50 R C -0.198 175.855 176.300 -0.412 0.000 0.955 50 R CA -0.808 54.789 56.100 -0.838 0.000 0.851 50 R CB 1.092 30.487 30.300 -1.508 0.000 1.161 50 R HN 0.686 nan 8.270 nan 0.000 0.446 51 R N 2.235 122.569 120.500 -0.277 0.000 2.537 51 R HA 0.201 4.541 4.340 -0.001 0.000 0.280 51 R C 0.195 176.423 176.300 -0.120 0.000 1.058 51 R CA -0.185 55.842 56.100 -0.122 0.000 1.057 51 R CB 0.555 30.851 30.300 -0.008 0.000 0.973 51 R HN 0.545 nan 8.270 nan 0.000 0.438 52 A N 3.020 125.797 122.820 -0.071 0.000 2.492 52 A HA 0.003 4.323 4.320 -0.001 0.000 0.236 52 A C 1.433 178.997 177.584 -0.034 0.000 1.078 52 A CA -0.237 51.766 52.037 -0.055 0.000 0.773 52 A CB 0.128 19.113 19.000 -0.025 0.000 1.023 52 A HN 0.872 nan 8.150 nan 0.000 0.504 53 L N 1.380 122.583 121.223 -0.033 0.000 2.265 53 L HA -0.162 4.178 4.340 -0.001 0.000 0.215 53 L C 2.511 179.383 176.870 0.002 0.000 1.117 53 L CA 1.673 56.502 54.840 -0.019 0.000 0.782 53 L CB -0.395 41.652 42.059 -0.020 0.000 0.914 53 L HN 0.918 nan 8.230 nan 0.000 0.441 54 S N -2.147 113.560 115.700 0.011 0.000 2.558 54 S HA 0.052 4.522 4.470 -0.001 0.000 0.217 54 S C 0.899 175.531 174.600 0.053 0.000 0.975 54 S CA -0.278 57.939 58.200 0.029 0.000 0.912 54 S CB -0.096 63.120 63.200 0.027 0.000 0.776 54 S HN 0.092 nan 8.310 nan 0.000 0.526 55 K N 2.240 122.671 120.400 0.053 0.000 2.440 55 K HA 0.110 4.430 4.320 -0.001 0.000 0.270 55 K C 1.026 177.674 176.600 0.080 0.000 0.980 55 K CA 0.058 56.391 56.287 0.076 0.000 0.953 55 K CB 0.483 33.034 32.500 0.084 0.000 0.925 55 K HN 0.282 nan 8.250 nan 0.000 0.497 56 K N 0.727 121.180 120.400 0.089 0.000 2.062 56 K HA -0.023 4.297 4.320 -0.001 0.000 0.205 56 K C 0.310 176.916 176.600 0.010 0.000 1.051 56 K CA 0.936 57.253 56.287 0.049 0.000 0.941 56 K CB 0.228 32.719 32.500 -0.015 0.000 0.719 56 K HN 0.623 nan 8.250 nan 0.000 0.440 57 A N 0.232 123.095 122.820 0.073 0.000 2.312 57 A HA 0.292 4.612 4.320 -0.001 0.000 0.326 57 A C -0.798 176.994 177.584 0.347 0.000 1.172 57 A CA -0.561 51.574 52.037 0.164 0.000 0.821 57 A CB 0.080 19.318 19.000 0.396 0.000 1.166 57 A HN 0.481 nan 8.150 nan 0.000 0.493 58 W N 0.058 121.426 121.300 0.112 0.000 7.223 58 W HA -0.121 4.539 4.660 -0.000 0.000 0.419 58 W C -2.352 174.185 176.519 0.030 0.000 1.661 58 W CA 0.109 57.504 57.345 0.083 0.000 1.173 58 W CB -1.999 27.538 29.460 0.129 0.000 2.887 58 W HN 0.447 nan 8.180 nan 0.000 1.606 59 P HA 0.246 nan 4.420 nan 0.000 0.271 59 P C 0.951 178.260 177.300 0.016 0.000 1.218 59 P CA 1.670 64.802 63.100 0.052 0.000 0.780 59 P CB 0.622 32.332 31.700 0.016 0.000 0.901 60 G N 0.869 109.645 108.800 -0.040 0.000 2.187 60 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.261 60 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.261 60 G C 0.131 174.945 174.900 -0.142 0.000 1.000 60 G CA 0.023 45.059 45.100 -0.107 0.000 0.718 60 G HN 0.508 nan 8.290 nan 0.000 0.519 61 V N -0.402 119.461 119.914 -0.086 0.000 2.644 61 V HA 0.605 4.725 4.120 -0.001 0.000 0.295 61 V C 0.488 176.459 176.094 -0.205 0.000 1.053 61 V CA -0.742 61.525 62.300 -0.056 0.000 0.987 61 V CB 1.159 33.045 31.823 0.105 0.000 1.006 61 V HN 0.294 nan 8.190 nan 0.000 0.472 62 W N 2.682 123.931 121.300 -0.085 0.000 2.315 62 W HA 0.592 5.252 4.660 -0.001 0.000 0.316 62 W C 0.579 177.061 176.519 -0.062 0.000 1.211 62 W CA 0.372 57.680 57.345 -0.061 0.000 1.201 62 W CB 1.387 30.799 29.460 -0.080 0.000 1.184 62 W HN 0.641 nan 8.180 nan 0.000 0.544 63 T N 2.239 116.846 114.554 0.088 0.000 2.665 63 T HA 0.208 4.558 4.350 -0.001 0.000 0.303 63 T C -0.414 174.140 174.700 -0.243 0.000 1.334 63 T CA -0.996 61.011 62.100 -0.155 0.000 1.011 63 T CB 0.372 69.081 68.868 -0.266 0.000 1.573 63 T HN 0.474 nan 8.240 nan 0.000 0.492 64 N N 1.513 119.923 118.700 -0.484 0.000 2.340 64 N HA 0.070 4.809 4.740 -0.001 0.000 0.236 64 N C 1.159 176.406 175.510 -0.438 0.000 1.296 64 N CA 0.199 52.779 53.050 -0.782 0.000 0.896 64 N CB 0.299 37.860 38.487 -1.544 0.000 1.127 64 N HN 0.564 nan 8.380 nan 0.000 0.442 65 S N -0.104 115.340 115.700 -0.426 0.000 2.452 65 S HA -0.160 4.310 4.470 -0.001 0.000 0.253 65 S C 0.842 175.351 174.600 -0.151 0.000 1.061 65 S CA 1.327 59.379 58.200 -0.246 0.000 1.273 65 S CB -0.338 62.752 63.200 -0.184 0.000 1.191 65 S HN 0.567 nan 8.310 nan 0.000 0.430 66 V N 0.400 120.259 119.914 -0.091 0.000 2.841 66 V HA 0.618 4.738 4.120 -0.001 0.000 0.310 66 V C -0.299 175.766 176.094 -0.048 0.000 1.090 66 V CA -0.831 61.454 62.300 -0.025 0.000 0.930 66 V CB 1.513 33.382 31.823 0.078 0.000 1.014 66 V HN 0.852 nan 8.190 nan 0.000 0.425 67 C N 1.441 120.605 119.300 -0.226 0.000 2.994 67 C HA 1.090 5.550 4.460 -0.001 0.000 0.305 67 C C 0.202 174.608 174.990 -0.975 0.000 1.251 67 C CA 0.172 58.817 59.018 -0.621 0.000 1.478 67 C CB 1.071 28.495 27.740 -0.528 0.000 1.922 67 C HN 1.496 nan 8.230 nan 0.000 0.472 68 G N 0.468 108.237 108.800 -1.719 0.000 2.500 68 G HA2 0.655 4.615 3.960 -0.001 0.000 0.299 68 G HA3 0.655 4.615 3.960 -0.001 0.000 0.299 68 G C -2.204 172.130 174.900 -0.943 0.000 1.242 68 G CA -0.674 43.696 45.100 -1.216 0.000 0.859 68 G HN 0.971 nan 8.290 nan 0.000 0.481 69 H N 0.487 119.516 119.070 -0.068 0.000 2.658 69 H HA 0.519 5.075 4.556 -0.001 0.000 0.337 69 H C -2.557 172.876 175.328 0.175 0.000 1.009 69 H CA -1.417 54.685 56.048 0.090 0.000 1.231 69 H CB 2.269 32.062 29.762 0.051 0.000 1.508 69 H HN 0.234 nan 8.280 nan 0.000 0.517 70 P HA 0.040 nan 4.420 nan 0.000 0.275 70 P C -0.395 176.947 177.300 0.069 0.000 1.227 70 P CA -0.499 62.703 63.100 0.169 0.000 0.781 70 P CB 0.934 32.725 31.700 0.153 0.000 0.906 71 Q N 1.225 121.024 119.800 -0.001 0.000 2.169 71 Q HA 0.378 4.718 4.340 -0.001 0.000 0.234 71 Q C 0.108 176.194 176.000 0.143 0.000 0.980 71 Q CA -0.991 54.782 55.803 -0.051 0.000 0.941 71 Q CB 0.438 29.103 28.738 -0.123 0.000 1.199 71 Q HN 0.413 nan 8.270 nan 0.000 0.496 72 L N 0.794 122.227 121.223 0.349 0.000 2.513 72 L HA 0.108 4.447 4.340 -0.001 0.000 0.272 72 L C 1.186 178.118 176.870 0.103 0.000 1.187 72 L CA 1.009 55.966 54.840 0.195 0.000 0.895 72 L CB -0.258 41.880 42.059 0.133 0.000 1.147 72 L HN 1.011 nan 8.230 nan 0.000 0.483 73 G N 2.340 111.179 108.800 0.065 0.000 2.148 73 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.254 73 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.254 73 G C 0.065 174.980 174.900 0.026 0.000 0.981 73 G CA 0.194 45.317 45.100 0.039 0.000 0.670 73 G HN 0.658 nan 8.290 nan 0.000 0.528 74 E N 0.813 121.030 120.200 0.028 0.000 2.171 74 E HA 0.592 4.942 4.350 -0.001 0.000 0.271 74 E C 0.728 177.320 176.600 -0.014 0.000 0.916 74 E CA -0.083 56.316 56.400 -0.001 0.000 0.774 74 E CB 1.041 30.735 29.700 -0.009 0.000 1.128 74 E HN 0.419 nan 8.360 nan 0.000 0.403 75 S N 3.575 119.250 115.700 -0.042 0.000 2.603 75 S HA 0.155 4.625 4.470 -0.001 0.000 0.268 75 S C 0.951 175.476 174.600 -0.126 0.000 1.317 75 S CA -0.690 57.477 58.200 -0.055 0.000 1.012 75 S CB 1.089 64.254 63.200 -0.059 0.000 0.926 75 S HN 0.608 nan 8.310 nan 0.000 0.539 76 N N 2.104 120.728 118.700 -0.127 0.000 2.104 76 N HA -0.146 4.594 4.740 -0.001 0.000 0.190 76 N C 1.685 176.849 175.510 -0.577 0.000 1.024 76 N CA 1.707 54.597 53.050 -0.266 0.000 0.853 76 N CB -0.420 38.004 38.487 -0.105 0.000 1.008 76 N HN 0.817 nan 8.380 nan 0.000 0.424 77 E N 0.912 120.815 120.200 -0.496 0.000 2.150 77 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 77 E C 0.830 177.209 176.600 -0.368 0.000 0.985 77 E CA 0.843 56.940 56.400 -0.504 0.000 0.814 77 E CB -0.358 29.165 29.700 -0.296 0.000 0.752 77 E HN 0.406 nan 8.360 nan 0.000 0.466 78 D N 1.169 121.407 120.400 -0.270 0.000 2.234 78 D HA 0.035 4.675 4.640 -0.001 0.000 0.205 78 D C 1.884 178.035 176.300 -0.248 0.000 0.962 78 D CA 1.136 55.018 54.000 -0.198 0.000 0.855 78 D CB 0.054 40.781 40.800 -0.121 0.000 0.951 78 D HN 0.213 nan 8.370 nan 0.000 0.500 79 A N 0.941 123.545 122.820 -0.360 0.000 1.873 79 A HA -0.121 4.199 4.320 -0.001 0.000 0.215 79 A C 2.535 179.702 177.584 -0.695 0.000 1.186 79 A CA 1.059 52.841 52.037 -0.424 0.000 0.616 79 A CB -0.781 17.951 19.000 -0.448 0.000 0.823 79 A HN 0.107 nan 8.150 nan 0.000 0.442 80 V N 0.501 119.768 119.914 -1.078 0.000 2.282 80 V HA -0.321 3.798 4.120 -0.001 0.000 0.249 80 V C 2.434 178.355 176.094 -0.290 0.000 1.057 80 V CA 2.224 64.009 62.300 -0.859 0.000 1.032 80 V CB -0.828 30.598 31.823 -0.661 0.000 0.645 80 V HN 0.576 nan 8.190 nan 0.000 0.447 81 I N -0.341 120.086 120.570 -0.239 0.000 2.226 81 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 81 I C 2.762 178.853 176.117 -0.043 0.000 1.100 81 I CA 1.904 63.143 61.300 -0.101 0.000 1.374 81 I CB -0.448 37.497 38.000 -0.091 0.000 1.057 81 I HN 0.253 nan 8.210 nan 0.000 0.413 82 R N 0.923 121.388 120.500 -0.059 0.000 2.081 82 R HA -0.140 4.200 4.340 -0.001 0.000 0.235 82 R C 2.399 178.751 176.300 0.087 0.000 1.131 82 R CA 1.251 57.355 56.100 0.008 0.000 0.960 82 R CB -0.015 30.274 30.300 -0.018 0.000 0.856 82 R HN 0.154 nan 8.270 nan 0.000 0.436 83 R N -0.026 120.544 120.500 0.117 0.000 2.189 83 R HA -0.034 4.306 4.340 -0.001 0.000 0.218 83 R C 2.163 178.565 176.300 0.171 0.000 1.074 83 R CA 0.861 57.088 56.100 0.211 0.000 0.991 83 R CB -0.884 29.619 30.300 0.339 0.000 0.883 83 R HN 0.363 nan 8.270 nan 0.000 0.457 84 C N -0.127 119.238 119.300 0.110 0.000 2.446 84 C HA 0.084 4.544 4.460 -0.001 0.000 0.279 84 C C 2.599 177.621 174.990 0.053 0.000 1.366 84 C CA 0.194 59.254 59.018 0.070 0.000 1.763 84 C CB -0.575 27.197 27.740 0.054 0.000 1.929 84 C HN 0.435 nan 8.230 nan 0.000 0.509 85 R N -1.062 119.480 120.500 0.070 0.000 2.093 85 R HA -0.046 4.294 4.340 -0.001 0.000 0.224 85 R C 2.118 178.458 176.300 0.066 0.000 1.101 85 R CA 1.164 57.299 56.100 0.058 0.000 0.979 85 R CB -0.352 29.986 30.300 0.064 0.000 0.877 85 R HN 0.618 nan 8.270 nan 0.000 0.441 86 Y N 1.712 122.019 120.300 0.011 0.000 2.153 86 Y HA -0.097 4.453 4.550 -0.001 0.000 0.289 86 Y C 1.866 177.769 175.900 0.005 0.000 1.127 86 Y CA 1.511 59.618 58.100 0.012 0.000 1.131 86 Y CB 0.168 38.639 38.460 0.020 0.000 0.995 86 Y HN -0.031 nan 8.280 nan 0.000 0.505 87 E N -0.423 119.795 120.200 0.030 0.000 2.112 87 E HA -0.053 4.297 4.350 -0.001 0.000 0.190 87 E C 1.699 178.240 176.600 -0.098 0.000 0.979 87 E CA 1.316 57.686 56.400 -0.050 0.000 0.814 87 E CB 0.069 29.803 29.700 0.058 0.000 0.762 87 E HN 0.470 nan 8.360 nan 0.000 0.460 88 L N -1.382 119.800 121.223 -0.068 0.000 2.781 88 L HA 0.317 4.656 4.340 -0.001 0.000 0.245 88 L C 1.219 178.048 176.870 -0.069 0.000 1.118 88 L CA 0.164 54.950 54.840 -0.091 0.000 0.918 88 L CB 0.573 42.575 42.059 -0.096 0.000 1.246 88 L HN 0.167 nan 8.230 nan 0.000 0.526 89 G N 1.746 110.517 108.800 -0.049 0.000 2.249 89 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.273 89 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.273 89 G C -0.116 174.782 174.900 -0.003 0.000 1.036 89 G CA 0.628 45.711 45.100 -0.029 0.000 0.824 89 G HN 0.186 nan 8.290 nan 0.000 0.504 90 V N -0.496 119.423 119.914 0.007 0.000 2.815 90 V HA 0.721 4.840 4.120 -0.001 0.000 0.314 90 V C -0.265 175.854 176.094 0.042 0.000 1.064 90 V CA -1.068 61.251 62.300 0.030 0.000 0.952 90 V CB 1.866 33.713 31.823 0.041 0.000 1.020 90 V HN 0.279 nan 8.190 nan 0.000 0.439 91 E N 5.057 125.286 120.200 0.050 0.000 2.242 91 E HA 0.530 4.879 4.350 -0.001 0.000 0.275 91 E C -0.555 176.086 176.600 0.069 0.000 1.002 91 E CA -0.190 56.240 56.400 0.049 0.000 0.841 91 E CB 2.160 31.885 29.700 0.041 0.000 1.109 91 E HN 0.724 nan 8.360 nan 0.000 0.394 92 I N -2.401 118.208 120.570 0.065 0.000 3.145 92 I HA 0.545 4.715 4.170 -0.001 0.000 0.313 92 I C 0.292 176.459 176.117 0.083 0.000 1.122 92 I CA -1.039 60.316 61.300 0.092 0.000 0.987 92 I CB 2.049 40.108 38.000 0.099 0.000 1.236 92 I HN 0.353 nan 8.210 nan 0.000 0.453 93 T N -0.531 114.092 114.554 0.114 0.000 2.847 93 T HA 0.501 4.851 4.350 -0.001 0.000 0.279 93 T C -2.572 172.186 174.700 0.097 0.000 0.984 93 T CA -1.681 60.479 62.100 0.100 0.000 0.988 93 T CB 0.566 69.507 68.868 0.122 0.000 1.040 93 T HN 0.494 nan 8.240 nan 0.000 0.528 94 P HA 0.176 nan 4.420 nan 0.000 0.256 94 P C -2.371 174.995 177.300 0.111 0.000 1.173 94 P CA -0.590 62.548 63.100 0.063 0.000 0.768 94 P CB -0.589 31.143 31.700 0.054 0.000 0.758 95 P HA -0.004 nan 4.420 nan 0.000 0.264 95 P C -0.476 176.984 177.300 0.266 0.000 1.193 95 P CA 0.459 63.641 63.100 0.137 0.000 0.763 95 P CB 0.450 32.103 31.700 -0.078 0.000 0.810 96 E N 1.144 121.569 120.200 0.376 0.000 2.222 96 E HA 0.400 4.749 4.350 -0.001 0.000 0.267 96 E C -0.491 176.302 176.600 0.321 0.000 0.884 96 E CA -1.113 55.503 56.400 0.360 0.000 0.764 96 E CB 1.325 31.209 29.700 0.307 0.000 1.169 96 E HN 0.169 nan 8.360 nan 0.000 0.413 97 S N 2.271 118.090 115.700 0.198 0.000 2.554 97 S HA -0.017 4.452 4.470 -0.001 0.000 0.290 97 S C 0.576 175.131 174.600 -0.074 0.000 1.309 97 S CA 0.135 58.270 58.200 -0.108 0.000 1.047 97 S CB 0.173 63.330 63.200 -0.071 0.000 0.828 97 S HN 0.605 nan 8.310 nan 0.000 0.509 98 I N 2.226 122.695 120.570 -0.168 0.000 4.547 98 I HA 0.264 4.434 4.170 -0.001 0.000 0.303 98 I C -0.788 175.290 176.117 -0.066 0.000 1.188 98 I CA 0.433 61.664 61.300 -0.115 0.000 1.320 98 I CB 0.008 37.908 38.000 -0.168 0.000 1.495 98 I HN 0.748 nan 8.210 nan 0.000 0.462 99 Y N 3.308 123.470 120.300 -0.230 0.000 2.422 99 Y HA 0.443 4.993 4.550 -0.001 0.000 0.344 99 Y C -2.372 173.450 175.900 -0.129 0.000 1.097 99 Y CA -2.779 55.230 58.100 -0.151 0.000 1.307 99 Y CB 1.155 39.514 38.460 -0.167 0.000 1.102 99 Y HN -0.096 nan 8.280 nan 0.000 0.520 100 P HA -0.032 nan 4.420 nan 0.000 0.220 100 P C 0.547 177.898 177.300 0.085 0.000 1.152 100 P CA 1.449 64.565 63.100 0.026 0.000 0.812 100 P CB 0.419 32.133 31.700 0.025 0.000 0.792 101 D N -1.113 119.400 120.400 0.189 0.000 2.587 101 D HA 0.001 4.641 4.640 -0.001 0.000 0.233 101 D C -0.352 176.004 176.300 0.094 0.000 1.213 101 D CA -0.705 53.380 54.000 0.142 0.000 0.827 101 D CB -0.765 40.136 40.800 0.167 0.000 1.006 101 D HN 0.039 nan 8.370 nan 0.000 0.490 102 F N 2.213 121.957 119.950 -0.343 0.000 2.472 102 F HA 0.349 4.875 4.527 -0.001 0.000 0.364 102 F C 0.123 175.801 175.800 -0.205 0.000 1.090 102 F CA -0.674 56.956 58.000 -0.616 0.000 1.188 102 F CB 0.486 38.782 39.000 -1.173 0.000 1.105 102 F HN -0.191 nan 8.300 nan 0.000 0.536 103 R N 5.724 125.817 120.500 -0.678 0.000 2.750 103 R HA 0.558 4.897 4.340 -0.001 0.000 0.281 103 R C -1.701 174.236 176.300 -0.605 0.000 0.972 103 R CA -0.992 54.779 56.100 -0.549 0.000 0.912 103 R CB 2.594 32.751 30.300 -0.238 0.000 1.187 103 R HN 0.767 nan 8.270 nan 0.000 0.464 104 Y N -1.316 118.628 120.300 -0.594 0.000 2.662 104 Y HA 0.522 5.071 4.550 -0.001 0.000 0.334 104 Y C -1.908 173.888 175.900 -0.173 0.000 1.185 104 Y CA -1.229 56.657 58.100 -0.357 0.000 1.074 104 Y CB 1.610 39.837 38.460 -0.389 0.000 1.330 104 Y HN 0.568 nan 8.280 nan 0.000 0.458 105 R N 2.833 123.303 120.500 -0.049 0.000 2.515 105 R HA 0.899 5.239 4.340 -0.001 0.000 0.291 105 R C -1.910 174.524 176.300 0.225 0.000 1.046 105 R CA -0.432 55.633 56.100 -0.059 0.000 0.914 105 R CB 1.736 32.015 30.300 -0.035 0.000 1.191 105 R HN 1.246 nan 8.270 nan 0.000 0.435 106 A N 1.979 125.002 122.820 0.338 0.000 2.569 106 A HA 0.729 5.049 4.320 -0.001 0.000 0.290 106 A C -1.276 176.660 177.584 0.587 0.000 1.136 106 A CA -0.682 51.652 52.037 0.496 0.000 0.710 106 A CB 2.337 21.709 19.000 0.619 0.000 1.303 106 A HN 0.536 nan 8.150 nan 0.000 0.413 107 T N 2.102 116.969 114.554 0.520 0.000 2.864 107 T HA 0.451 4.801 4.350 -0.001 0.000 0.299 107 T C -0.548 174.193 174.700 0.068 0.000 1.011 107 T CA -0.461 61.798 62.100 0.266 0.000 0.975 107 T CB 0.863 69.812 68.868 0.135 0.000 0.962 107 T HN 0.853 nan 8.240 nan 0.000 0.448 108 D N 3.450 123.484 120.400 -0.610 0.000 2.372 108 D HA 0.114 4.754 4.640 -0.001 0.000 0.243 108 D C -1.570 174.451 176.300 -0.464 0.000 1.297 108 D CA -1.665 51.664 54.000 -1.118 0.000 0.958 108 D CB 0.279 39.742 40.800 -2.228 0.000 1.114 108 D HN 0.119 nan 8.370 nan 0.000 0.496 109 P HA -0.074 nan 4.420 nan 0.000 0.220 109 P C 0.521 177.731 177.300 -0.150 0.000 1.144 109 P CA 1.710 64.699 63.100 -0.185 0.000 0.800 109 P CB 0.015 31.630 31.700 -0.142 0.000 0.772 110 S N -3.058 112.530 115.700 -0.188 0.000 2.651 110 S HA 0.502 4.971 4.470 -0.001 0.000 0.246 110 S C 1.326 175.856 174.600 -0.116 0.000 1.039 110 S CA 0.044 58.169 58.200 -0.124 0.000 1.013 110 S CB -0.443 62.694 63.200 -0.106 0.000 0.861 110 S HN 0.262 nan 8.310 nan 0.000 0.485 111 G N 1.473 110.195 108.800 -0.130 0.000 2.176 111 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.253 111 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.253 111 G C 0.073 174.916 174.900 -0.095 0.000 0.979 111 G CA 0.019 45.065 45.100 -0.090 0.000 0.641 111 G HN 0.525 nan 8.290 nan 0.000 0.530 112 I N 1.050 121.523 120.570 -0.162 0.000 2.692 112 I HA 0.317 4.486 4.170 -0.001 0.000 0.284 112 I C 0.932 177.025 176.117 -0.040 0.000 1.159 112 I CA 0.018 61.250 61.300 -0.114 0.000 1.423 112 I CB 1.113 39.017 38.000 -0.161 0.000 1.380 112 I HN -0.080 nan 8.210 nan 0.000 0.580 113 V N 6.004 125.980 119.914 0.103 0.000 2.628 113 V HA 0.407 4.527 4.120 -0.001 0.000 0.306 113 V C -0.010 176.283 176.094 0.333 0.000 1.045 113 V CA -0.752 61.678 62.300 0.216 0.000 0.905 113 V CB 2.459 34.351 31.823 0.116 0.000 0.997 113 V HN 0.619 nan 8.190 nan 0.000 0.436 114 E N 3.183 123.617 120.200 0.389 0.000 2.210 114 E HA 0.417 4.767 4.350 -0.001 0.000 0.266 114 E C -1.117 175.392 176.600 -0.152 0.000 0.883 114 E CA -0.381 56.157 56.400 0.230 0.000 0.761 114 E CB 2.151 31.991 29.700 0.233 0.000 1.156 114 E HN 0.736 nan 8.360 nan 0.000 0.412 115 N N 2.947 121.477 118.700 -0.283 0.000 2.577 115 N HA 0.193 4.932 4.740 -0.001 0.000 0.275 115 N C -1.328 173.802 175.510 -0.634 0.000 1.091 115 N CA -0.068 52.742 53.050 -0.401 0.000 0.843 115 N CB 0.990 39.374 38.487 -0.171 0.000 1.295 115 N HN 0.303 nan 8.380 nan 0.000 0.530 116 E N 0.884 120.615 120.200 -0.782 0.000 2.446 116 E HA 0.375 4.724 4.350 -0.001 0.000 0.276 116 E C -1.206 175.124 176.600 -0.450 0.000 0.969 116 E CA -1.010 54.991 56.400 -0.665 0.000 0.800 116 E CB 2.546 31.850 29.700 -0.659 0.000 1.341 116 E HN 0.008 nan 8.360 nan 0.000 0.460 117 V N 1.254 121.001 119.914 -0.280 0.000 2.311 117 V HA 0.166 4.286 4.120 -0.001 0.000 0.275 117 V C -0.866 175.161 176.094 -0.112 0.000 1.022 117 V CA -0.513 61.678 62.300 -0.182 0.000 0.830 117 V CB 0.939 32.708 31.823 -0.090 0.000 1.012 117 V HN 0.781 nan 8.190 nan 0.000 0.452 118 C N 8.822 128.047 119.300 -0.125 0.000 2.248 118 C HA 0.485 4.945 4.460 -0.001 0.000 0.320 118 C C -2.436 172.655 174.990 0.169 0.000 1.065 118 C CA -2.105 56.943 59.018 0.051 0.000 1.558 118 C CB 0.189 28.003 27.740 0.123 0.000 1.787 118 C HN 0.640 nan 8.230 nan 0.000 0.426 119 P HA 0.114 nan 4.420 nan 0.000 0.267 119 P C -0.593 176.745 177.300 0.063 0.000 1.209 119 P CA 0.409 63.563 63.100 0.090 0.000 0.763 119 P CB 0.599 32.418 31.700 0.199 0.000 0.816 120 V N 5.303 125.133 119.914 -0.139 0.000 2.481 120 V HA 0.420 4.540 4.120 -0.001 0.000 0.286 120 V C 0.057 175.930 176.094 -0.368 0.000 1.042 120 V CA -0.054 62.224 62.300 -0.037 0.000 0.928 120 V CB 0.186 32.032 31.823 0.037 0.000 0.986 120 V HN 0.359 nan 8.190 nan 0.000 0.462 121 F N 1.674 121.741 119.950 0.196 0.000 2.611 121 F HA 0.885 5.412 4.527 -0.001 0.000 0.324 121 F C 0.316 176.178 175.800 0.102 0.000 1.061 121 F CA -0.756 57.321 58.000 0.128 0.000 0.954 121 F CB 2.019 41.087 39.000 0.114 0.000 1.301 121 F HN 0.596 nan 8.300 nan 0.000 0.482 122 A N 0.651 123.558 122.820 0.146 0.000 2.435 122 A HA 0.997 5.316 4.320 -0.001 0.000 0.304 122 A C -1.356 176.163 177.584 -0.109 0.000 1.064 122 A CA -0.248 51.677 52.037 -0.185 0.000 0.727 122 A CB 1.543 20.014 19.000 -0.882 0.000 1.284 122 A HN 1.292 nan 8.150 nan 0.000 0.415 123 A N 0.788 123.617 122.820 0.015 0.000 2.568 123 A HA 0.924 5.243 4.320 -0.001 0.000 0.291 123 A C -1.014 176.857 177.584 0.478 0.000 1.159 123 A CA -0.669 51.568 52.037 0.333 0.000 0.679 123 A CB 1.145 20.283 19.000 0.231 0.000 1.285 123 A HN 0.812 nan 8.150 nan 0.000 0.428 124 R N -0.406 120.346 120.500 0.420 0.000 2.637 124 R HA 0.686 5.026 4.340 -0.001 0.000 0.291 124 R C -0.772 175.679 176.300 0.251 0.000 0.963 124 R CA -0.145 56.181 56.100 0.376 0.000 0.901 124 R CB 1.715 32.186 30.300 0.285 0.000 1.160 124 R HN 0.722 nan 8.270 nan 0.000 0.457 125 T N 1.460 116.161 114.554 0.246 0.000 2.794 125 T HA 0.174 4.524 4.350 -0.001 0.000 0.296 125 T C 0.677 175.449 174.700 0.119 0.000 0.949 125 T CA 0.134 62.347 62.100 0.188 0.000 1.101 125 T CB 0.667 69.684 68.868 0.248 0.000 0.905 125 T HN 0.703 nan 8.240 nan 0.000 0.516 126 T N -0.252 114.358 114.554 0.093 0.000 3.129 126 T HA 0.387 4.737 4.350 -0.001 0.000 0.267 126 T C 0.471 175.199 174.700 0.046 0.000 1.018 126 T CA -0.324 61.812 62.100 0.060 0.000 0.903 126 T CB 0.002 68.902 68.868 0.053 0.000 1.067 126 T HN 0.561 nan 8.240 nan 0.000 0.549 127 S N -0.049 115.684 115.700 0.056 0.000 2.588 127 S HA 0.786 5.255 4.470 -0.001 0.000 0.269 127 S C -0.500 174.135 174.600 0.058 0.000 1.157 127 S CA -0.794 57.433 58.200 0.045 0.000 0.824 127 S CB 1.059 64.283 63.200 0.040 0.000 1.126 127 S HN 0.630 nan 8.310 nan 0.000 0.464 128 A N 1.177 124.027 122.820 0.049 0.000 2.425 128 A HA 0.592 4.911 4.320 -0.001 0.000 0.242 128 A C 0.238 177.864 177.584 0.070 0.000 1.077 128 A CA -0.570 51.507 52.037 0.067 0.000 0.781 128 A CB -0.332 18.701 19.000 0.054 0.000 1.020 128 A HN 0.826 nan 8.150 nan 0.000 0.494 129 L N 0.823 122.098 121.223 0.088 0.000 2.426 129 L HA 0.231 4.571 4.340 -0.001 0.000 0.271 129 L C 0.675 177.547 176.870 0.003 0.000 1.169 129 L CA 0.274 55.120 54.840 0.009 0.000 0.836 129 L CB 0.470 42.458 42.059 -0.119 0.000 1.112 129 L HN 0.814 nan 8.230 nan 0.000 0.465 130 Q N 2.917 122.701 119.800 -0.026 0.000 2.928 130 Q HA 0.304 4.644 4.340 -0.001 0.000 0.353 130 Q C -0.637 175.336 176.000 -0.046 0.000 0.870 130 Q CA -0.510 55.283 55.803 -0.017 0.000 0.963 130 Q CB 0.824 29.553 28.738 -0.015 0.000 1.419 130 Q HN 0.446 nan 8.270 nan 0.000 0.396 131 I N 1.722 122.266 120.570 -0.043 0.000 2.989 131 I HA -0.192 3.977 4.170 -0.001 0.000 0.311 131 I C 0.611 176.693 176.117 -0.060 0.000 1.221 131 I CA 0.889 62.160 61.300 -0.049 0.000 1.449 131 I CB -0.175 37.847 38.000 0.038 0.000 1.325 131 I HN 0.456 nan 8.210 nan 0.000 0.557 132 N N 6.122 124.761 118.700 -0.102 0.000 2.485 132 N HA 0.100 4.839 4.740 -0.001 0.000 0.243 132 N C 0.628 176.085 175.510 -0.089 0.000 0.987 132 N CA -0.316 52.650 53.050 -0.140 0.000 0.940 132 N CB 0.653 38.973 38.487 -0.279 0.000 1.122 132 N HN 0.309 nan 8.380 nan 0.000 0.509 133 D N 1.798 122.164 120.400 -0.058 0.000 2.228 133 D HA -0.167 4.473 4.640 -0.001 0.000 0.203 133 D C 0.269 176.550 176.300 -0.032 0.000 0.988 133 D CA 1.152 55.132 54.000 -0.035 0.000 0.864 133 D CB 0.336 41.122 40.800 -0.022 0.000 0.928 133 D HN 0.639 nan 8.370 nan 0.000 0.469 134 D N 0.277 120.656 120.400 -0.035 0.000 2.317 134 D HA -0.069 4.570 4.640 -0.001 0.000 0.211 134 D C 1.733 178.040 176.300 0.012 0.000 0.966 134 D CA 0.646 54.644 54.000 -0.004 0.000 0.876 134 D CB 0.319 41.129 40.800 0.018 0.000 0.927 134 D HN 0.309 nan 8.370 nan 0.000 0.519 135 E N -0.167 120.029 120.200 -0.007 0.000 2.256 135 E HA 0.118 4.467 4.350 -0.001 0.000 0.198 135 E C 0.871 177.457 176.600 -0.023 0.000 0.908 135 E CA 0.260 56.667 56.400 0.012 0.000 0.915 135 E CB 1.215 30.934 29.700 0.032 0.000 0.890 135 E HN 0.027 nan 8.360 nan 0.000 0.484 139 Y N -0.794 119.506 120.300 0.001 0.000 2.624 139 Y HA 0.735 5.285 4.550 -0.001 0.000 0.334 139 Y C -1.792 174.153 175.900 0.074 0.000 1.155 139 Y CA -0.788 57.321 58.100 0.015 0.000 1.046 139 Y CB 1.209 39.556 38.460 -0.190 0.000 1.316 139 Y HN 0.096 nan 8.280 nan 0.000 0.457 140 Q N 1.884 121.818 119.800 0.224 0.000 2.305 140 Q HA 0.252 4.591 4.340 -0.001 0.000 0.271 140 Q C -2.166 173.847 176.000 0.022 0.000 1.046 140 Q CA -0.463 55.392 55.803 0.087 0.000 0.798 140 Q CB 2.674 31.426 28.738 0.022 0.000 1.286 140 Q HN 0.988 nan 8.270 nan 0.000 0.435 141 W N 3.159 124.564 121.300 0.176 0.000 2.316 141 W HA 0.483 5.143 4.660 -0.000 0.000 0.308 141 W C 0.167 176.726 176.519 0.067 0.000 1.106 141 W CA -0.253 57.164 57.345 0.120 0.000 1.262 141 W CB 0.845 30.385 29.460 0.133 0.000 1.233 141 W HN 0.596 nan 8.180 nan 0.000 0.447 142 C N -0.173 119.286 119.300 0.264 0.000 3.336 142 C HA 0.514 4.974 4.460 -0.001 0.000 0.352 142 C C -0.572 174.505 174.990 0.145 0.000 1.567 142 C CA -1.183 57.932 59.018 0.161 0.000 1.328 142 C CB 1.241 29.027 27.740 0.076 0.000 1.922 142 C HN 0.415 nan 8.230 nan 0.000 0.439 143 D N 1.225 121.689 120.400 0.106 0.000 2.312 143 D HA 0.263 4.903 4.640 -0.001 0.000 0.252 143 D C 0.892 177.239 176.300 0.080 0.000 1.150 143 D CA -0.229 53.835 54.000 0.106 0.000 0.870 143 D CB 1.436 42.284 40.800 0.080 0.000 1.153 143 D HN 0.589 nan 8.370 nan 0.000 0.457 144 L N 3.887 125.185 121.223 0.125 0.000 2.081 144 L HA -0.254 4.086 4.340 -0.001 0.000 0.212 144 L C 2.045 178.901 176.870 -0.024 0.000 1.080 144 L CA 2.082 56.981 54.840 0.099 0.000 0.754 144 L CB -0.630 41.557 42.059 0.213 0.000 0.893 144 L HN 0.503 nan 8.230 nan 0.000 0.433 145 A N -0.687 122.103 122.820 -0.050 0.000 1.892 145 A HA -0.270 4.049 4.320 -0.001 0.000 0.218 145 A C 2.011 179.400 177.584 -0.325 0.000 1.188 145 A CA 2.146 54.060 52.037 -0.206 0.000 0.631 145 A CB -0.885 18.059 19.000 -0.094 0.000 0.822 145 A HN 0.602 nan 8.150 nan 0.000 0.447 146 D N -0.309 120.049 120.400 -0.069 0.000 2.084 146 D HA -0.094 4.546 4.640 -0.001 0.000 0.196 146 D C 2.148 178.428 176.300 -0.034 0.000 0.985 146 D CA 1.507 55.531 54.000 0.040 0.000 0.826 146 D CB -0.737 40.099 40.800 0.060 0.000 0.978 146 D HN 0.205 nan 8.370 nan 0.000 0.456 147 V N 1.660 121.529 119.914 -0.075 0.000 2.278 147 V HA -0.251 3.868 4.120 -0.001 0.000 0.251 147 V C 2.676 178.644 176.094 -0.209 0.000 1.062 147 V CA 1.344 63.554 62.300 -0.150 0.000 1.038 147 V CB -0.547 31.210 31.823 -0.109 0.000 0.646 147 V HN 0.211 nan 8.190 nan 0.000 0.447 148 L N -1.164 119.949 121.223 -0.184 0.000 2.201 148 L HA -0.178 4.161 4.340 -0.001 0.000 0.212 148 L C 2.380 179.167 176.870 -0.139 0.000 1.105 148 L CA 1.567 56.292 54.840 -0.191 0.000 0.775 148 L CB -0.725 41.204 42.059 -0.216 0.000 0.913 148 L HN 0.473 nan 8.230 nan 0.000 0.440 149 H N -0.954 118.069 119.070 -0.079 0.000 2.363 149 H HA -0.070 4.485 4.556 -0.001 0.000 0.301 149 H C 2.315 177.603 175.328 -0.068 0.000 1.074 149 H CA 0.718 56.731 56.048 -0.059 0.000 1.354 149 H CB 0.006 29.745 29.762 -0.037 0.000 1.397 149 H HN 0.343 nan 8.280 nan 0.000 0.516 150 G N 0.691 109.515 108.800 0.040 0.000 2.402 150 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.216 150 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.216 150 G C 1.615 176.502 174.900 -0.022 0.000 1.162 150 G CA 0.747 45.868 45.100 0.036 0.000 0.777 150 G HN 0.288 nan 8.290 nan 0.000 0.539 151 I N 0.974 121.401 120.570 -0.238 0.000 2.361 151 I HA -0.116 4.053 4.170 -0.001 0.000 0.251 151 I C 1.967 178.025 176.117 -0.099 0.000 1.133 151 I CA 1.034 62.182 61.300 -0.253 0.000 1.413 151 I CB -0.082 37.723 38.000 -0.325 0.000 1.073 151 I HN 0.083 nan 8.210 nan 0.000 0.424 152 D N 0.740 121.108 120.400 -0.054 0.000 2.194 152 D HA -0.025 4.614 4.640 -0.001 0.000 0.204 152 D C 2.128 178.429 176.300 0.001 0.000 0.964 152 D CA 1.226 55.219 54.000 -0.012 0.000 0.846 152 D CB 0.191 41.003 40.800 0.020 0.000 0.962 152 D HN 0.342 nan 8.370 nan 0.000 0.490 153 A N 0.561 123.377 122.820 -0.006 0.000 1.862 153 A HA 0.013 4.332 4.320 -0.001 0.000 0.211 153 A C 1.436 178.990 177.584 -0.050 0.000 1.220 153 A CA 1.243 53.279 52.037 -0.002 0.000 0.616 153 A CB -0.259 18.741 19.000 0.000 0.000 0.878 153 A HN 0.236 nan 8.150 nan 0.000 0.453 154 T N -2.857 111.579 114.554 -0.197 0.000 3.331 154 T HA 0.512 4.861 4.350 -0.001 0.000 0.381 154 T C -2.272 171.991 174.700 -0.729 0.000 1.656 154 T CA -1.486 60.204 62.100 -0.683 0.000 1.453 154 T CB 1.239 69.514 68.868 -0.988 0.000 1.066 154 T HN 0.046 nan 8.240 nan 0.000 0.655 155 P HA -0.096 nan 4.420 nan 0.000 0.215 155 P C 1.820 179.063 177.300 -0.095 0.000 1.153 155 P CA 0.979 64.012 63.100 -0.112 0.000 0.853 155 P CB -0.204 31.499 31.700 0.004 0.000 0.788 156 W N -0.314 121.048 121.300 0.102 0.000 2.480 156 W HA 0.061 4.722 4.660 0.000 0.000 0.257 156 W C 1.276 177.798 176.519 0.006 0.000 1.235 156 W CA 0.684 58.066 57.345 0.062 0.000 1.218 156 W CB -1.826 27.660 29.460 0.044 0.000 1.131 156 W HN -0.061 nan 8.180 nan 0.000 0.606 157 A N -0.228 122.324 122.820 -0.447 0.000 2.238 157 A HA 0.293 4.612 4.320 -0.001 0.000 0.208 157 A C 0.036 177.180 177.584 -0.733 0.000 1.177 157 A CA 0.313 51.989 52.037 -0.602 0.000 0.804 157 A CB -0.568 17.752 19.000 -1.134 0.000 0.823 157 A HN 0.168 nan 8.150 nan 0.000 0.482 158 F N -1.433 118.444 119.950 -0.121 0.000 2.664 158 F HA 0.449 4.976 4.527 -0.001 0.000 0.329 158 F C 0.865 176.507 175.800 -0.262 0.000 1.090 158 F CA -0.698 57.213 58.000 -0.148 0.000 0.978 158 F CB 1.012 39.888 39.000 -0.207 0.000 1.378 158 F HN -0.031 nan 8.300 nan 0.000 0.495 159 S N 0.697 116.204 115.700 -0.322 0.000 2.563 159 S HA 0.130 4.599 4.470 -0.001 0.000 0.284 159 S C -2.110 172.000 174.600 -0.817 0.000 1.331 159 S CA -0.731 56.893 58.200 -0.960 0.000 1.047 159 S CB 0.833 62.824 63.200 -2.015 0.000 0.859 159 S HN 0.395 nan 8.310 nan 0.000 0.514 160 P HA -0.006 nan 4.420 nan 0.000 0.216 160 P C 0.514 177.656 177.300 -0.264 0.000 1.150 160 P CA 0.944 63.886 63.100 -0.263 0.000 0.837 160 P CB -0.124 31.572 31.700 -0.008 0.000 0.786 166 A N 0.313 123.106 122.820 -0.045 0.000 2.238 166 A HA 0.079 4.399 4.320 -0.001 0.000 0.208 166 A C 1.483 178.995 177.584 -0.119 0.000 1.177 166 A CA 1.153 53.105 52.037 -0.140 0.000 0.804 166 A CB -0.085 18.883 19.000 -0.053 0.000 0.823 166 A HN 0.264 nan 8.150 nan 0.000 0.482 167 T N 0.204 114.713 114.554 -0.074 0.000 3.065 167 T HA 0.041 4.390 4.350 -0.001 0.000 0.252 167 T C 0.832 175.490 174.700 -0.071 0.000 1.099 167 T CA -0.197 61.871 62.100 -0.053 0.000 1.063 167 T CB -0.227 68.638 68.868 -0.004 0.000 0.948 167 T HN 0.513 nan 8.240 nan 0.000 0.506 168 N N 1.872 120.501 118.700 -0.118 0.000 2.401 168 N HA 0.099 4.838 4.740 -0.001 0.000 0.255 168 N C 1.120 176.482 175.510 -0.247 0.000 1.110 168 N CA -0.119 52.807 53.050 -0.207 0.000 0.949 168 N CB 0.630 38.861 38.487 -0.427 0.000 1.110 168 N HN 0.211 nan 8.380 nan 0.000 0.490 169 R N 2.114 122.507 120.500 -0.179 0.000 2.162 169 R HA -0.220 4.119 4.340 -0.001 0.000 0.245 169 R C 1.337 177.522 176.300 -0.190 0.000 1.129 169 R CA 1.691 57.697 56.100 -0.156 0.000 0.940 169 R CB -0.070 30.162 30.300 -0.113 0.000 0.875 169 R HN 0.643 nan 8.270 nan 0.000 0.437 170 E N 0.144 120.208 120.200 -0.227 0.000 2.058 170 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 170 E C 2.043 178.485 176.600 -0.263 0.000 0.997 170 E CA 1.471 57.737 56.400 -0.224 0.000 0.801 170 E CB -0.348 29.213 29.700 -0.232 0.000 0.746 170 E HN 0.393 nan 8.360 nan 0.000 0.450 171 A N 1.368 123.957 122.820 -0.384 0.000 1.917 171 A HA -0.250 4.070 4.320 -0.001 0.000 0.219 171 A C 2.251 179.643 177.584 -0.320 0.000 1.182 171 A CA 2.019 53.834 52.037 -0.370 0.000 0.633 171 A CB -0.571 18.166 19.000 -0.440 0.000 0.819 171 A HN 0.179 nan 8.150 nan 0.000 0.448 172 R N -0.106 120.222 120.500 -0.287 0.000 2.070 172 R HA -0.158 4.182 4.340 -0.001 0.000 0.233 172 R C 2.148 178.335 176.300 -0.188 0.000 1.137 172 R CA 1.955 57.907 56.100 -0.246 0.000 0.945 172 R CB -0.270 29.913 30.300 -0.194 0.000 0.845 172 R HN 0.542 nan 8.270 nan 0.000 0.430 173 K N -0.163 120.143 120.400 -0.157 0.000 2.103 173 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 173 K C 2.278 178.813 176.600 -0.108 0.000 1.048 173 K CA 1.590 57.807 56.287 -0.117 0.000 0.930 173 K CB -0.103 32.336 32.500 -0.102 0.000 0.716 173 K HN 0.229 nan 8.250 nan 0.000 0.444 174 R N 0.638 121.062 120.500 -0.127 0.000 2.092 174 R HA -0.036 4.304 4.340 -0.001 0.000 0.231 174 R C 2.341 178.597 176.300 -0.073 0.000 1.119 174 R CA 0.962 57.009 56.100 -0.089 0.000 0.970 174 R CB -0.320 29.920 30.300 -0.100 0.000 0.864 174 R HN 0.158 nan 8.270 nan 0.000 0.440 175 L N 0.194 121.321 121.223 -0.160 0.000 2.093 175 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 175 L C 2.292 179.129 176.870 -0.055 0.000 1.085 175 L CA 1.100 55.852 54.840 -0.147 0.000 0.755 175 L CB -0.216 41.650 42.059 -0.322 0.000 0.904 175 L HN 0.117 nan 8.230 nan 0.000 0.435 176 S N -0.213 115.442 115.700 -0.074 0.000 2.402 176 S HA -0.109 4.361 4.470 -0.001 0.000 0.229 176 S C 2.034 176.599 174.600 -0.058 0.000 1.021 176 S CA 1.153 59.324 58.200 -0.050 0.000 0.974 176 S CB -0.146 63.014 63.200 -0.065 0.000 0.800 176 S HN 0.502 nan 8.310 nan 0.000 0.484 177 A N 0.435 123.217 122.820 -0.063 0.000 2.030 177 A HA 0.220 4.539 4.320 -0.001 0.000 0.215 177 A C 1.654 179.169 177.584 -0.114 0.000 1.164 177 A CA 0.165 52.155 52.037 -0.079 0.000 0.697 177 A CB -0.737 18.221 19.000 -0.071 0.000 0.827 177 A HN 0.404 nan 8.150 nan 0.000 0.457 178 F N 2.360 122.159 119.950 -0.253 0.000 2.101 178 F HA -0.345 4.182 4.527 -0.000 0.000 0.298 178 F C 2.550 178.142 175.800 -0.347 0.000 1.076 178 F CA 2.614 60.422 58.000 -0.320 0.000 1.248 178 F CB -0.486 38.231 39.000 -0.471 0.000 0.999 178 F HN 0.348 nan 8.300 nan 0.000 0.488 179 T N -2.063 112.275 114.554 -0.360 0.000 3.118 179 T HA -0.011 4.339 4.350 -0.001 0.000 0.260 179 T C 0.771 175.335 174.700 -0.226 0.000 1.139 179 T CA 0.033 61.947 62.100 -0.310 0.000 1.085 179 T CB -0.436 68.321 68.868 -0.185 0.000 0.934 179 T HN 0.356 nan 8.240 nan 0.000 0.518 180 Q N 1.102 120.773 119.800 -0.214 0.000 2.294 180 Q HA 0.461 4.801 4.340 -0.001 0.000 0.257 180 Q C 0.014 175.914 176.000 -0.166 0.000 0.955 180 Q CA -0.476 55.235 55.803 -0.153 0.000 0.936 180 Q CB 1.224 29.892 28.738 -0.116 0.000 1.188 180 Q HN 0.461 nan 8.270 nan 0.000 0.420 181 L N 0.000 121.146 121.223 -0.128 0.000 2.949 181 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 181 L CA 0.000 54.772 54.840 -0.114 0.000 0.813 181 L CB 0.000 42.010 42.059 -0.082 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502